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 2f4o_1_A DATA FIRST_RESID 164 DATA SEQUENCE GDSTILKVLQ SNIQHVQLYE NPVLQEKALT CIPVSELKRK AQEKLFRARK DATA SEQUENCE LDKGTNVSDE DFLLLELLHW FKEEFFRWVN NIVCSKCGGE TRSRDEALLP DATA SEQUENCE NDDELKWGAK NVENHYCDAC QLSNRFPRYN NPEKLLETRC GRCGEWANCF DATA SEQUENCE TLCCRALGFE ARYVWDYTDH VWTEVYSPSQ QRWLHCDACE DVCDKPLLYE DATA SEQUENCE IGWGKKLSYI IAFSKDEVVD VTWRYSCKHD EVMSRRTKVK EELLRETING DATA SEQUENCE LNKQRQLSLS ESRRKELLQR IIVELVEFIS PKTPXXXXXH HHHHH 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 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 164 G C 0.000 174.891 174.900 -0.015 0.000 0.946 164 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 165 D N -0.193 120.201 120.400 -0.010 0.000 2.350 165 D HA 0.010 4.640 4.640 -0.017 0.000 0.216 165 D C 1.639 177.936 176.300 -0.005 0.000 0.968 165 D CA 0.889 54.884 54.000 -0.009 0.000 0.894 165 D CB -0.282 40.516 40.800 -0.004 0.000 0.909 165 D HN 0.652 nan 8.370 nan 0.000 0.520 166 S N -0.627 115.069 115.700 -0.006 0.000 2.552 166 S HA 0.014 4.474 4.470 -0.017 0.000 0.289 166 S C 1.178 175.776 174.600 -0.002 0.000 1.304 166 S CA -0.101 58.099 58.200 -0.001 0.000 1.063 166 S CB 0.970 64.160 63.200 -0.017 0.000 0.848 166 S HN 0.132 nan 8.310 nan 0.000 0.499 167 T N 4.562 119.134 114.554 0.029 0.000 2.867 167 T HA -0.086 4.254 4.350 -0.017 0.000 0.268 167 T C 1.616 176.326 174.700 0.016 0.000 1.057 167 T CA 1.268 63.384 62.100 0.026 0.000 1.136 167 T CB -0.517 68.392 68.868 0.067 0.000 0.874 167 T HN 0.722 nan 8.240 nan 0.000 0.466 168 I N 1.319 121.929 120.570 0.065 0.000 2.091 168 I HA -0.205 3.955 4.170 -0.017 0.000 0.239 168 I C 1.989 178.057 176.117 -0.082 0.000 1.061 168 I CA 1.675 62.986 61.300 0.019 0.000 1.317 168 I CB -0.231 37.676 38.000 -0.155 0.000 1.031 168 I HN 0.193 nan 8.210 nan 0.000 0.401 169 L N 0.163 121.344 121.223 -0.070 0.000 2.083 169 L HA -0.223 4.107 4.340 -0.017 0.000 0.209 169 L C 2.522 179.344 176.870 -0.081 0.000 1.083 169 L CA 1.581 56.385 54.840 -0.060 0.000 0.752 169 L CB -1.038 40.996 42.059 -0.042 0.000 0.899 169 L HN 0.280 nan 8.230 nan 0.000 0.433 170 K N 0.145 120.490 120.400 -0.091 0.000 2.209 170 K HA -0.127 4.183 4.320 -0.017 0.000 0.204 170 K C 2.003 178.490 176.600 -0.188 0.000 1.048 170 K CA 1.579 57.797 56.287 -0.114 0.000 0.940 170 K CB -0.223 32.221 32.500 -0.094 0.000 0.729 170 K HN 0.389 nan 8.250 nan 0.000 0.451 171 V N -1.259 118.491 119.914 -0.273 0.000 2.788 171 V HA -0.087 4.023 4.120 -0.017 0.000 0.251 171 V C 1.930 177.766 176.094 -0.430 0.000 1.068 171 V CA 0.842 62.860 62.300 -0.469 0.000 1.090 171 V CB -0.692 30.604 31.823 -0.879 0.000 0.710 171 V HN 0.123 nan 8.190 nan 0.000 0.467 172 L N 1.188 122.295 121.223 -0.193 0.000 1.990 172 L HA -0.260 4.070 4.340 -0.017 0.000 0.213 172 L C 3.040 179.859 176.870 -0.085 0.000 1.072 172 L CA 2.646 57.524 54.840 0.064 0.000 0.755 172 L CB -0.879 41.253 42.059 0.121 0.000 0.889 172 L HN 0.507 nan 8.230 nan 0.000 0.432 173 Q N -0.459 119.275 119.800 -0.110 0.000 2.167 173 Q HA -0.110 4.220 4.340 -0.017 0.000 0.202 173 Q C 1.984 177.876 176.000 -0.179 0.000 0.970 173 Q CA 1.796 57.533 55.803 -0.110 0.000 0.855 173 Q CB -0.596 28.094 28.738 -0.080 0.000 0.911 173 Q HN 0.354 nan 8.270 nan 0.000 0.438 174 S N 1.225 116.775 115.700 -0.249 0.000 2.357 174 S HA -0.075 4.385 4.470 -0.017 0.000 0.221 174 S C 1.611 176.010 174.600 -0.336 0.000 1.031 174 S CA 1.059 59.103 58.200 -0.261 0.000 0.982 174 S CB -0.360 62.670 63.200 -0.283 0.000 0.853 174 S HN 0.397 nan 8.310 nan 0.000 0.458 175 N N 1.760 120.120 118.700 -0.566 0.000 2.188 175 N HA 0.083 4.813 4.740 -0.017 0.000 0.184 175 N C 1.636 176.769 175.510 -0.627 0.000 1.018 175 N CA 0.875 53.427 53.050 -0.830 0.000 0.858 175 N CB -0.500 36.947 38.487 -1.733 0.000 0.989 175 N HN 0.392 nan 8.380 nan 0.000 0.426 176 I N 1.364 121.679 120.570 -0.425 0.000 2.142 176 I HA -0.307 3.853 4.170 -0.017 0.000 0.240 176 I C 2.314 178.369 176.117 -0.103 0.000 1.078 176 I CA 1.108 62.357 61.300 -0.086 0.000 1.343 176 I CB -0.300 37.714 38.000 0.023 0.000 1.046 176 I HN 0.161 nan 8.210 nan 0.000 0.405 177 Q N -0.044 119.679 119.800 -0.128 0.000 1.935 177 Q HA -0.351 3.979 4.340 -0.017 0.000 0.212 177 Q C 2.248 178.149 176.000 -0.165 0.000 1.008 177 Q CA 2.520 58.249 55.803 -0.124 0.000 0.868 177 Q CB -0.578 28.092 28.738 -0.112 0.000 0.946 177 Q HN 0.530 nan 8.270 nan 0.000 0.418 178 H N -0.018 118.878 119.070 -0.290 0.000 2.362 178 H HA -0.152 4.393 4.556 -0.017 0.000 0.294 178 H C 1.800 176.854 175.328 -0.457 0.000 1.113 178 H CA 1.743 57.580 56.048 -0.352 0.000 1.253 178 H CB -0.283 29.236 29.762 -0.405 0.000 1.363 178 H HN 0.102 nan 8.280 nan 0.000 0.494 179 V N 0.137 119.761 119.914 -0.484 0.000 3.141 179 V HA -0.148 3.962 4.120 -0.017 0.000 0.265 179 V C 1.854 177.687 176.094 -0.434 0.000 1.126 179 V CA 1.610 63.601 62.300 -0.515 0.000 1.141 179 V CB -0.342 31.468 31.823 -0.022 0.000 0.743 179 V HN 0.449 nan 8.190 nan 0.000 0.492 180 Q N -0.354 119.254 119.800 -0.320 0.000 2.291 180 Q HA -0.079 4.251 4.340 -0.017 0.000 0.206 180 Q C 1.904 177.752 176.000 -0.255 0.000 0.976 180 Q CA 1.482 57.164 55.803 -0.202 0.000 0.875 180 Q CB -0.387 28.266 28.738 -0.141 0.000 0.927 180 Q HN 0.638 nan 8.270 nan 0.000 0.450 181 L N -1.238 119.705 121.223 -0.466 0.000 2.275 181 L HA -0.162 4.168 4.340 -0.017 0.000 0.215 181 L C 1.453 178.179 176.870 -0.240 0.000 1.119 181 L CA 0.971 55.582 54.840 -0.382 0.000 0.790 181 L CB -0.409 41.350 42.059 -0.500 0.000 0.919 181 L HN 0.337 nan 8.230 nan 0.000 0.443 182 Y N -0.275 119.969 120.300 -0.092 0.000 2.373 182 Y HA -0.088 4.454 4.550 -0.013 0.000 0.293 182 Y C 2.185 178.081 175.900 -0.007 0.000 1.129 182 Y CA -0.104 57.975 58.100 -0.034 0.000 1.226 182 Y CB 0.024 38.476 38.460 -0.014 0.000 1.000 182 Y HN 0.152 nan 8.280 nan 0.000 0.549 183 E N 0.496 120.766 120.200 0.118 0.000 2.511 183 E HA -0.018 4.322 4.350 -0.017 0.000 0.196 183 E C -0.610 176.020 176.600 0.050 0.000 1.066 183 E CA 0.173 56.623 56.400 0.084 0.000 0.871 183 E CB -0.746 28.987 29.700 0.056 0.000 0.863 183 E HN 0.574 nan 8.360 nan 0.000 0.520 184 N N 2.931 121.657 118.700 0.043 0.000 2.420 184 N HA 0.101 4.831 4.740 -0.017 0.000 0.249 184 N C -2.063 173.468 175.510 0.034 0.000 1.033 184 N CA -1.445 51.619 53.050 0.024 0.000 0.944 184 N CB 1.324 39.814 38.487 0.005 0.000 1.113 184 N HN -0.125 nan 8.380 nan 0.000 0.502 185 P HA -0.066 nan 4.420 nan 0.000 0.242 185 P C 1.227 178.544 177.300 0.029 0.000 1.197 185 P CA 0.296 63.412 63.100 0.027 0.000 0.765 185 P CB 0.402 32.113 31.700 0.018 0.000 0.936 186 V N -0.432 119.499 119.914 0.028 0.000 2.407 186 V HA -0.124 3.986 4.120 -0.017 0.000 0.245 186 V C 2.057 178.179 176.094 0.047 0.000 1.041 186 V CA 1.326 63.644 62.300 0.031 0.000 1.040 186 V CB -0.776 31.059 31.823 0.020 0.000 0.671 186 V HN -0.022 nan 8.190 nan 0.000 0.455 187 L N -0.187 121.069 121.223 0.055 0.000 2.209 187 L HA -0.006 4.324 4.340 -0.017 0.000 0.207 187 L C 2.391 179.315 176.870 0.090 0.000 1.094 187 L CA 1.745 56.634 54.840 0.082 0.000 0.790 187 L CB -0.591 41.522 42.059 0.089 0.000 0.932 187 L HN 0.365 nan 8.230 nan 0.000 0.447 188 Q N -0.730 119.114 119.800 0.074 0.000 2.083 188 Q HA -0.200 4.130 4.340 -0.017 0.000 0.198 188 Q C 2.006 178.035 176.000 0.048 0.000 0.969 188 Q CA 1.585 57.427 55.803 0.064 0.000 0.838 188 Q CB -0.079 28.689 28.738 0.051 0.000 0.900 188 Q HN 0.581 nan 8.270 nan 0.000 0.436 189 E N 1.142 121.368 120.200 0.043 0.000 2.049 189 E HA -0.238 4.102 4.350 -0.017 0.000 0.198 189 E C 1.961 178.590 176.600 0.047 0.000 1.007 189 E CA 1.167 57.588 56.400 0.036 0.000 0.809 189 E CB -0.022 29.697 29.700 0.032 0.000 0.749 189 E HN 0.139 nan 8.360 nan 0.000 0.450 190 K N 0.172 120.610 120.400 0.064 0.000 2.103 190 K HA -0.149 4.161 4.320 -0.017 0.000 0.207 190 K C 1.698 178.356 176.600 0.096 0.000 1.048 190 K CA 1.291 57.628 56.287 0.082 0.000 0.930 190 K CB -0.052 32.507 32.500 0.099 0.000 0.716 190 K HN 0.090 nan 8.250 nan 0.000 0.444 191 A N 0.165 123.040 122.820 0.092 0.000 2.251 191 A HA 0.129 4.439 4.320 -0.017 0.000 0.209 191 A C 1.602 179.205 177.584 0.033 0.000 1.187 191 A CA 0.233 52.324 52.037 0.090 0.000 0.823 191 A CB -0.056 19.005 19.000 0.101 0.000 0.846 191 A HN 0.260 nan 8.150 nan 0.000 0.486 192 L N -1.945 119.291 121.223 0.023 0.000 2.357 192 L HA -0.012 4.318 4.340 -0.017 0.000 0.211 192 L C 2.411 179.279 176.870 -0.002 0.000 1.075 192 L CA 0.940 55.772 54.840 -0.013 0.000 0.830 192 L CB -0.660 41.391 42.059 -0.013 0.000 0.996 192 L HN 0.236 nan 8.230 nan 0.000 0.467 193 T N -0.319 114.254 114.554 0.031 0.000 2.751 193 T HA -0.261 4.079 4.350 -0.017 0.000 0.268 193 T C 1.774 176.519 174.700 0.075 0.000 1.045 193 T CA 1.729 63.860 62.100 0.051 0.000 1.142 193 T CB -0.377 68.532 68.868 0.067 0.000 0.851 193 T HN 0.429 nan 8.240 nan 0.000 0.474 194 C N 0.113 119.467 119.300 0.091 0.000 2.563 194 C HA 0.420 4.870 4.460 -0.017 0.000 0.268 194 C C 1.029 176.077 174.990 0.098 0.000 1.365 194 C CA -0.782 58.340 59.018 0.172 0.000 1.754 194 C CB -0.622 27.259 27.740 0.236 0.000 1.932 194 C HN 0.456 nan 8.230 nan 0.000 0.536 195 I N 2.930 123.431 120.570 -0.115 0.000 2.362 195 I HA 0.251 4.411 4.170 -0.017 0.000 0.289 195 I C -1.939 173.952 176.117 -0.376 0.000 0.994 195 I CA -1.546 59.473 61.300 -0.468 0.000 1.158 195 I CB 1.665 39.387 38.000 -0.464 0.000 1.315 195 I HN -0.057 nan 8.210 nan 0.000 0.451 196 P HA 0.089 nan 4.420 nan 0.000 0.220 196 P C 1.140 178.277 177.300 -0.271 0.000 1.778 196 P CA -0.063 62.874 63.100 -0.272 0.000 0.912 196 P CB 0.204 31.800 31.700 -0.173 0.000 1.861 197 V N 1.332 121.099 119.914 -0.245 0.000 2.223 197 V HA -0.383 3.727 4.120 -0.017 0.000 0.253 197 V C 2.495 178.529 176.094 -0.099 0.000 1.061 197 V CA 2.824 65.026 62.300 -0.163 0.000 1.035 197 V CB -1.628 30.125 31.823 -0.116 0.000 0.653 197 V HN 0.323 nan 8.190 nan 0.000 0.454 198 S N -0.616 115.041 115.700 -0.071 0.000 2.434 198 S HA -0.400 4.060 4.470 -0.017 0.000 0.250 198 S C 1.935 176.518 174.600 -0.030 0.000 1.102 198 S CA 2.368 60.545 58.200 -0.039 0.000 1.104 198 S CB -0.474 62.711 63.200 -0.026 0.000 0.957 198 S HN 0.744 nan 8.310 nan 0.000 0.456 199 E N 0.845 121.021 120.200 -0.040 0.000 2.140 199 E HA 0.122 4.462 4.350 -0.017 0.000 0.191 199 E C 1.921 178.513 176.600 -0.014 0.000 0.973 199 E CA 0.550 56.942 56.400 -0.013 0.000 0.829 199 E CB -0.260 29.445 29.700 0.008 0.000 0.781 199 E HN 0.548 nan 8.360 nan 0.000 0.466 200 L N 0.469 121.659 121.223 -0.056 0.000 2.056 200 L HA -0.054 4.276 4.340 -0.017 0.000 0.207 200 L C 2.632 179.505 176.870 0.005 0.000 1.078 200 L CA 1.427 56.258 54.840 -0.016 0.000 0.749 200 L CB -0.502 41.520 42.059 -0.061 0.000 0.901 200 L HN 0.083 nan 8.230 nan 0.000 0.433 201 K N 0.440 120.830 120.400 -0.018 0.000 2.211 201 K HA -0.160 4.150 4.320 -0.017 0.000 0.203 201 K C 2.323 178.905 176.600 -0.030 0.000 1.050 201 K CA 0.969 57.248 56.287 -0.013 0.000 0.945 201 K CB 0.140 32.624 32.500 -0.026 0.000 0.732 201 K HN 0.147 nan 8.250 nan 0.000 0.451 202 R N 0.361 120.846 120.500 -0.026 0.000 2.189 202 R HA 0.047 4.377 4.340 -0.017 0.000 0.203 202 R C 1.525 177.800 176.300 -0.041 0.000 1.012 202 R CA 0.518 56.601 56.100 -0.028 0.000 1.015 202 R CB 0.270 30.570 30.300 -0.001 0.000 0.938 202 R HN 0.039 nan 8.270 nan 0.000 0.472 203 K N -0.094 120.292 120.400 -0.024 0.000 2.296 203 K HA 0.037 4.348 4.320 -0.017 0.000 0.200 203 K C 1.785 178.337 176.600 -0.081 0.000 1.048 203 K CA 0.899 57.168 56.287 -0.030 0.000 0.966 203 K CB 0.216 32.725 32.500 0.016 0.000 0.754 203 K HN 0.126 nan 8.250 nan 0.000 0.466 204 A N 1.113 123.892 122.820 -0.068 0.000 1.970 204 A HA -0.148 4.162 4.320 -0.017 0.000 0.216 204 A C 1.970 179.399 177.584 -0.259 0.000 1.170 204 A CA 1.016 53.008 52.037 -0.075 0.000 0.645 204 A CB -0.184 18.848 19.000 0.054 0.000 0.816 204 A HN 0.220 nan 8.150 nan 0.000 0.447 205 Q N -0.547 119.071 119.800 -0.303 0.000 2.123 205 Q HA -0.108 4.222 4.340 -0.017 0.000 0.199 205 Q C 1.878 177.356 176.000 -0.870 0.000 0.966 205 Q CA 1.283 56.709 55.803 -0.628 0.000 0.845 205 Q CB -0.001 28.411 28.738 -0.543 0.000 0.907 205 Q HN 0.573 nan 8.270 nan 0.000 0.439 206 E N 0.648 120.607 120.200 -0.402 0.000 2.106 206 E HA -0.150 4.190 4.350 -0.017 0.000 0.192 206 E C 1.645 178.102 176.600 -0.237 0.000 0.984 206 E CA 1.010 57.304 56.400 -0.175 0.000 0.806 206 E CB 0.042 29.721 29.700 -0.035 0.000 0.750 206 E HN 0.291 nan 8.360 nan 0.000 0.458 207 K N 0.503 120.684 120.400 -0.364 0.000 2.217 207 K HA -0.074 4.236 4.320 -0.017 0.000 0.202 207 K C 2.162 178.222 176.600 -0.900 0.000 1.051 207 K CA 0.334 56.318 56.287 -0.504 0.000 0.952 207 K CB -0.050 32.170 32.500 -0.467 0.000 0.736 207 K HN -0.013 nan 8.250 nan 0.000 0.453 208 L N 0.238 120.843 121.223 -1.030 0.000 2.044 208 L HA -0.050 4.281 4.340 -0.017 0.000 0.205 208 L C 1.749 178.441 176.870 -0.297 0.000 1.075 208 L CA 1.536 55.879 54.840 -0.829 0.000 0.747 208 L CB -0.350 41.428 42.059 -0.468 0.000 0.903 208 L HN 0.069 nan 8.230 nan 0.000 0.435 209 F N 0.546 120.398 119.950 -0.163 0.000 2.126 209 F HA -0.234 4.283 4.527 -0.016 0.000 0.299 209 F C 2.677 178.433 175.800 -0.073 0.000 1.096 209 F CA 1.407 59.358 58.000 -0.081 0.000 1.255 209 F CB -0.393 38.569 39.000 -0.064 0.000 0.997 209 F HN 0.187 nan 8.300 nan 0.000 0.479 210 R N 1.065 121.605 120.500 0.067 0.000 2.093 210 R HA 0.077 4.407 4.340 -0.017 0.000 0.224 210 R C 2.259 178.566 176.300 0.012 0.000 1.101 210 R CA 1.022 57.139 56.100 0.029 0.000 0.979 210 R CB -0.979 29.319 30.300 -0.004 0.000 0.877 210 R HN 0.147 nan 8.270 nan 0.000 0.441 211 A N 1.663 124.467 122.820 -0.026 0.000 1.986 211 A HA -0.160 4.150 4.320 -0.017 0.000 0.220 211 A C 2.159 179.789 177.584 0.077 0.000 1.171 211 A CA 1.630 53.693 52.037 0.043 0.000 0.640 211 A CB -0.429 18.647 19.000 0.127 0.000 0.811 211 A HN 0.300 nan 8.150 nan 0.000 0.451 212 R N -0.569 119.981 120.500 0.082 0.000 2.313 212 R HA 0.090 4.420 4.340 -0.017 0.000 0.199 212 R C 1.562 177.898 176.300 0.059 0.000 0.958 212 R CA 0.421 56.572 56.100 0.084 0.000 1.047 212 R CB 0.056 30.420 30.300 0.106 0.000 0.955 212 R HN 0.341 nan 8.270 nan 0.000 0.481 213 K N -0.218 120.211 120.400 0.048 0.000 2.062 213 K HA -0.052 4.258 4.320 -0.017 0.000 0.205 213 K C 0.371 176.987 176.600 0.027 0.000 1.051 213 K CA 0.611 56.917 56.287 0.032 0.000 0.941 213 K CB -0.295 32.220 32.500 0.025 0.000 0.719 213 K HN 0.096 nan 8.250 nan 0.000 0.440 214 L N 3.186 124.427 121.223 0.029 0.000 2.387 214 L HA 0.064 4.394 4.340 -0.017 0.000 0.267 214 L C 0.679 177.568 176.870 0.032 0.000 1.197 214 L CA 0.235 55.090 54.840 0.025 0.000 1.070 214 L CB 0.176 42.248 42.059 0.022 0.000 1.349 214 L HN -0.003 nan 8.230 nan 0.000 0.422 215 D N 1.305 121.722 120.400 0.029 0.000 2.348 215 D HA -0.173 4.457 4.640 -0.017 0.000 0.216 215 D C 1.806 178.120 176.300 0.023 0.000 0.970 215 D CA 0.375 54.394 54.000 0.031 0.000 0.889 215 D CB 0.574 41.390 40.800 0.027 0.000 0.912 215 D HN 0.526 nan 8.370 nan 0.000 0.524 216 K N 0.887 121.297 120.400 0.017 0.000 2.097 216 K HA -0.145 4.165 4.320 -0.017 0.000 0.214 216 K C 1.034 177.642 176.600 0.013 0.000 1.052 216 K CA 1.339 57.632 56.287 0.011 0.000 0.932 216 K CB -0.833 31.672 32.500 0.008 0.000 0.716 216 K HN 0.081 nan 8.250 nan 0.000 0.455 217 G N 1.490 110.303 108.800 0.021 0.000 2.230 217 G HA2 -0.060 3.890 3.960 -0.017 0.000 0.282 217 G HA3 -0.060 3.890 3.960 -0.017 0.000 0.282 217 G C -0.058 174.855 174.900 0.021 0.000 0.999 217 G CA 0.424 45.540 45.100 0.026 0.000 1.326 217 G HN 0.340 nan 8.290 nan 0.000 0.397 218 T N 1.766 116.322 114.554 0.004 0.000 2.771 218 T HA 0.395 4.735 4.350 -0.017 0.000 0.290 218 T C 0.933 175.624 174.700 -0.016 0.000 1.005 218 T CA 0.538 62.637 62.100 -0.003 0.000 0.944 218 T CB 0.310 69.173 68.868 -0.008 0.000 1.147 218 T HN 1.004 nan 8.240 nan 0.000 0.534 219 N N -1.693 116.993 118.700 -0.023 0.000 6.832 219 N HA -0.188 4.542 4.740 -0.017 0.000 0.417 219 N C 0.305 175.801 175.510 -0.024 0.000 0.938 219 N CA 1.277 54.303 53.050 -0.040 0.000 1.317 219 N CB -0.977 37.466 38.487 -0.074 0.000 0.820 219 N HN 0.240 nan 8.380 nan 0.000 0.305 220 V N -1.127 118.764 119.914 -0.037 0.000 2.840 220 V HA 0.448 4.558 4.120 -0.017 0.000 0.234 220 V C 0.833 176.891 176.094 -0.060 0.000 1.159 220 V CA 1.061 63.358 62.300 -0.005 0.000 1.194 220 V CB -0.626 31.204 31.823 0.011 0.000 0.971 220 V HN 1.059 nan 8.190 nan 0.000 0.494 221 S N 0.286 115.894 115.700 -0.153 0.000 3.025 221 S HA -0.156 4.304 4.470 -0.017 0.000 0.857 221 S C 0.008 174.510 174.600 -0.164 0.000 0.978 221 S CA 0.759 58.758 58.200 -0.335 0.000 1.339 221 S CB -0.267 62.454 63.200 -0.798 0.000 0.955 221 S HN 0.845 nan 8.310 nan 0.000 0.248 222 D N 1.458 121.811 120.400 -0.078 0.000 2.488 222 D HA 0.003 4.633 4.640 -0.017 0.000 0.123 222 D C 1.443 177.803 176.300 0.099 0.000 1.487 222 D CA 0.617 54.676 54.000 0.098 0.000 1.423 222 D CB -0.870 39.965 40.800 0.058 0.000 2.171 222 D HN 0.693 nan 8.370 nan 0.000 0.257 223 E N 0.731 120.964 120.200 0.055 0.000 2.333 223 E HA -0.147 4.193 4.350 -0.017 0.000 0.198 223 E C 0.658 177.413 176.600 0.259 0.000 1.007 223 E CA 1.118 57.595 56.400 0.128 0.000 0.845 223 E CB -0.023 29.674 29.700 -0.005 0.000 0.766 223 E HN 0.154 nan 8.360 nan 0.000 0.507 224 D N 0.655 121.095 120.400 0.066 0.000 2.123 224 D HA -0.055 4.575 4.640 -0.017 0.000 0.200 224 D C 1.595 177.855 176.300 -0.066 0.000 0.976 224 D CA 0.800 54.768 54.000 -0.053 0.000 0.831 224 D CB -0.451 40.216 40.800 -0.221 0.000 0.974 224 D HN 0.254 nan 8.370 nan 0.000 0.469 225 F N 0.389 120.354 119.950 0.025 0.000 2.161 225 F HA -0.157 4.360 4.527 -0.017 0.000 0.300 225 F C 2.220 178.045 175.800 0.041 0.000 1.089 225 F CA 0.212 58.217 58.000 0.009 0.000 1.282 225 F CB -0.160 38.820 39.000 -0.033 0.000 1.010 225 F HN -0.011 nan 8.300 nan 0.000 0.485 226 L N -0.038 121.337 121.223 0.253 0.000 2.083 226 L HA -0.163 4.167 4.340 -0.017 0.000 0.209 226 L C 2.088 179.091 176.870 0.222 0.000 1.083 226 L CA 1.368 56.341 54.840 0.222 0.000 0.752 226 L CB -0.901 41.297 42.059 0.232 0.000 0.899 226 L HN 0.127 nan 8.230 nan 0.000 0.433 227 L N -0.754 120.578 121.223 0.182 0.000 2.012 227 L HA -0.213 4.117 4.340 -0.017 0.000 0.210 227 L C 2.317 179.248 176.870 0.101 0.000 1.073 227 L CA 1.917 56.759 54.840 0.002 0.000 0.748 227 L CB -0.625 41.343 42.059 -0.152 0.000 0.891 227 L HN 0.307 nan 8.230 nan 0.000 0.431 228 L N -0.913 120.380 121.223 0.116 0.000 2.056 228 L HA -0.154 4.176 4.340 -0.017 0.000 0.207 228 L C 2.575 179.563 176.870 0.196 0.000 1.078 228 L CA 0.943 55.866 54.840 0.137 0.000 0.749 228 L CB -0.783 41.353 42.059 0.129 0.000 0.901 228 L HN 0.266 nan 8.230 nan 0.000 0.433 229 E N 0.200 120.521 120.200 0.202 0.000 2.153 229 E HA -0.205 4.135 4.350 -0.017 0.000 0.194 229 E C 2.260 179.058 176.600 0.331 0.000 0.988 229 E CA 0.911 57.454 56.400 0.239 0.000 0.811 229 E CB -0.207 29.596 29.700 0.172 0.000 0.746 229 E HN 0.465 nan 8.360 nan 0.000 0.466 230 L N 0.293 121.699 121.223 0.305 0.000 2.005 230 L HA -0.173 4.157 4.340 -0.017 0.000 0.207 230 L C 2.463 179.682 176.870 0.581 0.000 1.072 230 L CA 0.990 56.075 54.840 0.407 0.000 0.744 230 L CB -0.330 41.914 42.059 0.309 0.000 0.895 230 L HN 0.165 nan 8.230 nan 0.000 0.433 231 L N -0.992 120.482 121.223 0.419 0.000 1.971 231 L HA -0.342 3.988 4.340 -0.017 0.000 0.215 231 L C 2.703 179.786 176.870 0.355 0.000 1.072 231 L CA 1.670 56.642 54.840 0.220 0.000 0.758 231 L CB -0.919 41.178 42.059 0.063 0.000 0.889 231 L HN 0.393 nan 8.230 nan 0.000 0.433 232 H N -1.246 117.987 119.070 0.270 0.000 2.253 232 H HA -0.304 4.242 4.556 -0.017 0.000 0.296 232 H C 2.109 177.651 175.328 0.356 0.000 1.074 232 H CA 2.675 58.881 56.048 0.263 0.000 1.263 232 H CB -0.374 29.516 29.762 0.213 0.000 1.363 232 H HN 0.472 nan 8.280 nan 0.000 0.489 233 W N 0.996 122.482 121.300 0.310 0.000 2.275 233 W HA -0.349 4.300 4.660 -0.018 0.000 0.321 233 W C 2.420 179.118 176.519 0.300 0.000 1.269 233 W CA 2.566 60.068 57.345 0.260 0.000 1.274 233 W CB -1.161 28.449 29.460 0.250 0.000 1.141 233 W HN 0.213 nan 8.180 nan 0.000 0.493 234 F N 1.316 121.448 119.950 0.303 0.000 2.075 234 F HA -0.221 4.295 4.527 -0.017 0.000 0.297 234 F C 2.611 178.504 175.800 0.155 0.000 1.113 234 F CA 2.469 60.576 58.000 0.178 0.000 1.218 234 F CB -0.725 38.509 39.000 0.390 0.000 0.984 234 F HN -0.339 nan 8.300 nan 0.000 0.472 235 K N 0.275 120.979 120.400 0.507 0.000 2.074 235 K HA -0.190 4.120 4.320 -0.017 0.000 0.209 235 K C 1.845 178.555 176.600 0.184 0.000 1.048 235 K CA 1.863 58.414 56.287 0.440 0.000 0.926 235 K CB -0.266 32.359 32.500 0.207 0.000 0.713 235 K HN 0.392 nan 8.250 nan 0.000 0.444 236 E N -0.763 119.432 120.200 -0.009 0.000 2.175 236 E HA -0.060 4.280 4.350 -0.017 0.000 0.195 236 E C 1.845 178.377 176.600 -0.113 0.000 0.934 236 E CA 0.610 56.968 56.400 -0.069 0.000 0.870 236 E CB -0.099 29.531 29.700 -0.117 0.000 0.838 236 E HN 0.207 nan 8.360 nan 0.000 0.474 237 E N -0.318 119.723 120.200 -0.266 0.000 2.201 237 E HA 0.056 4.396 4.350 -0.017 0.000 0.193 237 E C 1.444 177.791 176.600 -0.421 0.000 0.957 237 E CA 0.201 56.413 56.400 -0.314 0.000 0.858 237 E CB 0.028 29.546 29.700 -0.302 0.000 0.816 237 E HN 0.080 nan 8.360 nan 0.000 0.475 238 F N -0.742 118.675 119.950 -0.888 0.000 2.289 238 F HA 0.339 4.855 4.527 -0.017 0.000 0.280 238 F C 0.235 175.638 175.800 -0.662 0.000 1.045 238 F CA 0.238 57.685 58.000 -0.922 0.000 1.236 238 F CB 0.089 38.175 39.000 -1.524 0.000 1.116 238 F HN -0.080 nan 8.300 nan 0.000 0.550 239 F N 1.067 120.425 119.950 -0.988 0.000 2.432 239 F HA 0.567 5.083 4.527 -0.017 0.000 0.329 239 F C -0.059 175.354 175.800 -0.645 0.000 1.076 239 F CA -0.544 56.744 58.000 -1.187 0.000 1.018 239 F CB 1.119 38.986 39.000 -1.887 0.000 1.201 239 F HN -0.283 nan 8.300 nan 0.000 0.489 240 R N 2.234 122.454 120.500 -0.467 0.000 2.803 240 R HA 0.227 4.557 4.340 -0.017 0.000 0.276 240 R C -1.465 175.161 176.300 0.543 0.000 0.978 240 R CA -0.790 55.383 56.100 0.122 0.000 0.939 240 R CB 1.603 31.866 30.300 -0.062 0.000 1.179 240 R HN 0.696 nan 8.270 nan 0.000 0.472 241 W N 4.135 125.744 121.300 0.516 0.000 2.351 241 W HA 0.387 5.038 4.660 -0.016 0.000 0.311 241 W C -1.381 175.254 176.519 0.193 0.000 1.168 241 W CA -0.439 57.192 57.345 0.476 0.000 1.200 241 W CB 1.119 30.715 29.460 0.225 0.000 1.221 241 W HN 0.189 nan 8.180 nan 0.000 0.519 242 V N 8.596 128.146 119.914 -0.607 0.000 2.328 242 V HA 0.008 4.118 4.120 -0.017 0.000 0.278 242 V C 0.740 176.428 176.094 -0.676 0.000 1.021 242 V CA -0.389 61.574 62.300 -0.561 0.000 0.838 242 V CB 1.001 32.404 31.823 -0.699 0.000 0.999 242 V HN 0.693 nan 8.190 nan 0.000 0.447 243 N N 4.674 123.222 118.700 -0.253 0.000 2.288 243 N HA 0.066 4.796 4.740 -0.017 0.000 0.199 243 N C 0.261 175.599 175.510 -0.286 0.000 1.043 243 N CA 0.470 53.469 53.050 -0.086 0.000 0.947 243 N CB -0.073 38.457 38.487 0.072 0.000 1.140 243 N HN 0.506 nan 8.380 nan 0.000 0.490 244 N N 0.271 118.777 118.700 -0.323 0.000 2.284 244 N HA 0.337 5.067 4.740 -0.017 0.000 0.300 244 N C -0.632 174.692 175.510 -0.311 0.000 1.047 244 N CA -0.593 52.107 53.050 -0.583 0.000 0.821 244 N CB 2.643 40.809 38.487 -0.536 0.000 1.337 244 N HN 0.381 nan 8.380 nan 0.000 0.482 245 I N -0.583 119.909 120.570 -0.131 0.000 2.779 245 I HA 0.259 4.419 4.170 -0.017 0.000 0.285 245 I C 0.818 176.920 176.117 -0.025 0.000 1.134 245 I CA -0.821 60.448 61.300 -0.052 0.000 1.398 245 I CB 0.557 38.559 38.000 0.002 0.000 1.404 245 I HN 0.148 nan 8.210 nan 0.000 0.587 246 V N 3.628 123.519 119.914 -0.039 0.000 2.881 246 V HA 0.173 4.283 4.120 -0.017 0.000 0.303 246 V C 0.548 176.628 176.094 -0.023 0.000 1.070 246 V CA -0.922 61.358 62.300 -0.034 0.000 1.074 246 V CB 0.996 32.797 31.823 -0.036 0.000 1.012 246 V HN 1.095 nan 8.190 nan 0.000 0.482 247 C N 4.890 124.172 119.300 -0.030 0.000 2.648 247 C HA 0.280 4.730 4.460 -0.017 0.000 0.415 247 C C 2.312 177.281 174.990 -0.035 0.000 1.366 247 C CA 0.482 59.477 59.018 -0.037 0.000 1.756 247 C CB -0.375 27.333 27.740 -0.052 0.000 2.549 247 C HN 1.312 nan 8.230 nan 0.000 0.597 248 S N 4.464 120.144 115.700 -0.033 0.000 2.370 248 S HA -0.223 4.237 4.470 -0.017 0.000 0.226 248 S C 1.762 176.343 174.600 -0.032 0.000 1.033 248 S CA 1.677 59.859 58.200 -0.030 0.000 1.011 248 S CB -0.232 62.952 63.200 -0.027 0.000 0.852 248 S HN 0.887 nan 8.310 nan 0.000 0.457 249 K N 1.071 121.447 120.400 -0.039 0.000 1.991 249 K HA 0.047 4.357 4.320 -0.017 0.000 0.208 249 K C 2.502 179.082 176.600 -0.033 0.000 1.038 249 K CA 1.553 57.818 56.287 -0.037 0.000 0.943 249 K CB -0.776 31.696 32.500 -0.047 0.000 0.736 249 K HN 0.686 nan 8.250 nan 0.000 0.440 250 C N -1.697 117.581 119.300 -0.037 0.000 2.780 250 C HA 0.537 4.987 4.460 -0.017 0.000 0.267 250 C C 1.549 176.522 174.990 -0.029 0.000 1.266 250 C CA 0.016 59.015 59.018 -0.032 0.000 1.709 250 C CB -0.429 27.291 27.740 -0.034 0.000 1.975 250 C HN 0.683 nan 8.230 nan 0.000 0.582 251 G N 0.398 109.179 108.800 -0.031 0.000 2.179 251 G HA2 0.066 4.016 3.960 -0.017 0.000 0.260 251 G HA3 0.066 4.016 3.960 -0.017 0.000 0.260 251 G C 0.435 175.318 174.900 -0.029 0.000 0.977 251 G CA 0.309 45.392 45.100 -0.029 0.000 0.641 251 G HN 1.210 nan 8.290 nan 0.000 0.533 252 G N -0.173 108.608 108.800 -0.031 0.000 2.511 252 G HA2 0.693 4.643 3.960 -0.017 0.000 0.316 252 G HA3 0.693 4.643 3.960 -0.017 0.000 0.316 252 G C 0.257 175.137 174.900 -0.033 0.000 1.210 252 G CA 0.036 45.119 45.100 -0.029 0.000 0.969 252 G HN 1.188 nan 8.290 nan 0.000 0.492 253 E N -0.884 119.297 120.200 -0.032 0.000 3.048 253 E HA 0.133 4.473 4.350 -0.017 0.000 0.280 253 E C 0.242 176.821 176.600 -0.036 0.000 0.905 253 E CA 0.635 57.014 56.400 -0.036 0.000 0.977 253 E CB -0.263 29.421 29.700 -0.027 0.000 0.954 253 E HN 0.490 nan 8.360 nan 0.000 0.500 254 T N 0.586 115.110 114.554 -0.050 0.000 2.907 254 T HA 0.694 5.034 4.350 -0.017 0.000 0.290 254 T C -0.466 174.201 174.700 -0.056 0.000 1.066 254 T CA -1.321 60.760 62.100 -0.032 0.000 1.012 254 T CB 1.527 70.392 68.868 -0.005 0.000 1.184 254 T HN 0.769 nan 8.240 nan 0.000 0.522 255 R N 0.000 120.504 120.500 0.005 0.000 2.807 255 R HA 0.746 5.076 4.340 -0.017 0.000 0.276 255 R C -1.141 175.187 176.300 0.047 0.000 0.979 255 R CA -0.881 55.217 56.100 -0.002 0.000 0.928 255 R CB 1.556 31.878 30.300 0.036 0.000 1.191 255 R HN 0.496 nan 8.270 nan 0.000 0.471 256 S N 1.372 117.086 115.700 0.022 0.000 2.465 256 S HA 0.251 4.711 4.470 -0.017 0.000 0.279 256 S C -0.311 174.351 174.600 0.103 0.000 1.201 256 S CA -0.576 57.691 58.200 0.112 0.000 1.053 256 S CB 0.676 63.922 63.200 0.077 0.000 0.953 256 S HN 0.361 nan 8.310 nan 0.000 0.488 257 R N 1.825 122.403 120.500 0.129 0.000 2.349 257 R HA 0.301 4.631 4.340 -0.017 0.000 0.299 257 R C 0.413 176.746 176.300 0.055 0.000 1.027 257 R CA -0.371 55.763 56.100 0.057 0.000 0.958 257 R CB 0.453 30.773 30.300 0.034 0.000 1.047 257 R HN 0.505 nan 8.270 nan 0.000 0.468 258 D N 2.084 122.499 120.400 0.026 0.000 2.183 258 D HA -0.109 4.521 4.640 -0.017 0.000 0.205 258 D C -0.376 175.934 176.300 0.017 0.000 0.962 258 D CA 0.703 54.718 54.000 0.025 0.000 0.849 258 D CB 0.032 40.840 40.800 0.014 0.000 0.978 258 D HN 0.663 nan 8.370 nan 0.000 0.488 259 E N 1.595 121.798 120.200 0.005 0.000 2.463 259 E HA 0.296 4.636 4.350 -0.017 0.000 0.248 259 E C -0.298 176.307 176.600 0.008 0.000 1.106 259 E CA -0.278 56.122 56.400 0.000 0.000 0.946 259 E CB 0.381 30.074 29.700 -0.012 0.000 0.971 259 E HN 0.016 nan 8.360 nan 0.000 0.478 260 A N 4.631 127.454 122.820 0.005 0.000 2.354 260 A HA 0.266 4.576 4.320 -0.017 0.000 0.269 260 A C -0.128 177.451 177.584 -0.009 0.000 1.109 260 A CA -0.794 51.242 52.037 -0.001 0.000 0.800 260 A CB 0.362 19.354 19.000 -0.012 0.000 1.045 260 A HN 0.566 nan 8.150 nan 0.000 0.489 261 L N 1.808 123.023 121.223 -0.013 0.000 2.485 261 L HA 0.056 4.386 4.340 -0.017 0.000 0.275 261 L C 0.571 177.425 176.870 -0.027 0.000 1.207 261 L CA 0.489 55.319 54.840 -0.016 0.000 0.855 261 L CB -0.192 41.855 42.059 -0.021 0.000 1.114 261 L HN 0.566 nan 8.230 nan 0.000 0.485 262 L N 6.043 127.255 121.223 -0.018 0.000 2.360 262 L HA 0.220 4.550 4.340 -0.017 0.000 0.276 262 L C -1.689 175.168 176.870 -0.023 0.000 1.121 262 L CA -1.715 53.113 54.840 -0.020 0.000 0.845 262 L CB 0.883 42.936 42.059 -0.011 0.000 1.143 262 L HN 0.490 nan 8.230 nan 0.000 0.452 263 P HA 0.050 nan 4.420 nan 0.000 0.271 263 P C -0.263 177.038 177.300 0.001 0.000 1.233 263 P CA -0.333 62.753 63.100 -0.024 0.000 0.764 263 P CB 0.502 32.184 31.700 -0.029 0.000 0.825 264 N N 3.487 122.194 118.700 0.013 0.000 2.039 264 N HA -0.210 4.520 4.740 -0.017 0.000 0.193 264 N C 0.676 176.203 175.510 0.028 0.000 1.044 264 N CA 2.036 55.098 53.050 0.021 0.000 0.847 264 N CB -0.575 37.929 38.487 0.028 0.000 1.030 264 N HN 0.433 nan 8.380 nan 0.000 0.422 265 D N -2.671 117.758 120.400 0.047 0.000 1.697 265 D HA -0.076 4.554 4.640 -0.017 0.000 0.521 265 D C 0.435 176.779 176.300 0.073 0.000 1.190 265 D CA 0.279 54.304 54.000 0.043 0.000 1.081 265 D CB -0.965 39.852 40.800 0.029 0.000 2.624 265 D HN 0.053 nan 8.370 nan 0.000 0.313 266 D N 0.909 121.376 120.400 0.112 0.000 2.182 266 D HA -0.122 4.508 4.640 -0.017 0.000 0.201 266 D C 1.534 178.037 176.300 0.338 0.000 0.986 266 D CA 1.445 55.566 54.000 0.200 0.000 0.847 266 D CB 0.183 41.135 40.800 0.254 0.000 0.942 266 D HN 0.378 nan 8.370 nan 0.000 0.467 267 E N -0.387 119.979 120.200 0.276 0.000 2.072 267 E HA -0.113 4.227 4.350 -0.017 0.000 0.191 267 E C 2.356 179.125 176.600 0.281 0.000 0.985 267 E CA 0.519 57.128 56.400 0.349 0.000 0.801 267 E CB -0.058 29.724 29.700 0.137 0.000 0.750 267 E HN 0.370 nan 8.360 nan 0.000 0.452 268 L N 1.176 122.484 121.223 0.140 0.000 2.042 268 L HA -0.229 4.101 4.340 -0.017 0.000 0.210 268 L C 2.387 179.302 176.870 0.074 0.000 1.076 268 L CA 1.015 55.904 54.840 0.082 0.000 0.749 268 L CB -0.492 41.585 42.059 0.031 0.000 0.893 268 L HN 0.064 nan 8.230 nan 0.000 0.432 269 K N -0.288 120.132 120.400 0.034 0.000 2.044 269 K HA -0.207 4.103 4.320 -0.017 0.000 0.210 269 K C 1.431 177.942 176.600 -0.148 0.000 1.049 269 K CA 1.635 57.850 56.287 -0.120 0.000 0.927 269 K CB -0.642 31.703 32.500 -0.257 0.000 0.713 269 K HN 0.428 nan 8.250 nan 0.000 0.443 270 W N 0.845 122.172 121.300 0.045 0.000 3.447 270 W HA 0.222 4.875 4.660 -0.011 0.000 0.348 270 W C 0.789 177.404 176.519 0.160 0.000 1.220 270 W CA 0.352 57.707 57.345 0.016 0.000 1.809 270 W CB -0.228 29.109 29.460 -0.205 0.000 1.040 270 W HN 0.357 nan 8.180 nan 0.000 0.735 271 G N 0.543 109.513 108.800 0.282 0.000 2.147 271 G HA2 -0.129 3.821 3.960 -0.017 0.000 0.244 271 G HA3 -0.129 3.821 3.960 -0.017 0.000 0.244 271 G C 0.133 175.133 174.900 0.167 0.000 1.005 271 G CA -0.223 44.992 45.100 0.191 0.000 0.713 271 G HN 0.536 nan 8.290 nan 0.000 0.515 272 A N -0.216 122.704 122.820 0.167 0.000 2.294 272 A HA 0.729 5.039 4.320 -0.017 0.000 0.316 272 A C 1.151 178.700 177.584 -0.058 0.000 1.359 272 A CA 0.327 52.336 52.037 -0.048 0.000 0.956 272 A CB 0.431 19.245 19.000 -0.310 0.000 1.155 272 A HN 0.372 nan 8.150 nan 0.000 0.544 273 K N 1.650 122.010 120.400 -0.067 0.000 2.128 273 K HA -0.009 4.301 4.320 -0.017 0.000 0.202 273 K C -0.058 176.497 176.600 -0.076 0.000 1.050 273 K CA 0.914 57.166 56.287 -0.058 0.000 0.966 273 K CB 0.047 32.517 32.500 -0.051 0.000 0.759 273 K HN 0.829 nan 8.250 nan 0.000 0.454 274 N N 1.069 119.706 118.700 -0.105 0.000 2.400 274 N HA 0.300 5.030 4.740 -0.017 0.000 0.288 274 N C -1.353 174.049 175.510 -0.180 0.000 1.024 274 N CA -0.592 52.393 53.050 -0.110 0.000 0.894 274 N CB 2.384 40.819 38.487 -0.087 0.000 1.173 274 N HN -0.230 nan 8.380 nan 0.000 0.487 275 V N 1.261 121.081 119.914 -0.157 0.000 2.680 275 V HA 0.305 4.415 4.120 -0.017 0.000 0.309 275 V C -0.190 175.820 176.094 -0.141 0.000 1.052 275 V CA -0.777 61.400 62.300 -0.206 0.000 0.908 275 V CB 1.935 33.660 31.823 -0.164 0.000 1.001 275 V HN 0.672 nan 8.190 nan 0.000 0.431 276 E N 2.364 122.466 120.200 -0.164 0.000 2.204 276 E HA 0.298 4.638 4.350 -0.017 0.000 0.276 276 E C -0.556 175.976 176.600 -0.113 0.000 0.974 276 E CA -0.507 55.844 56.400 -0.081 0.000 0.815 276 E CB 1.788 31.504 29.700 0.027 0.000 1.119 276 E HN 0.673 nan 8.360 nan 0.000 0.393 277 N N 2.160 120.874 118.700 0.023 0.000 2.469 277 N HA 0.057 4.787 4.740 -0.017 0.000 0.239 277 N C -1.032 174.636 175.510 0.263 0.000 1.053 277 N CA -0.234 52.876 53.050 0.100 0.000 0.937 277 N CB 0.347 38.907 38.487 0.122 0.000 1.163 277 N HN 0.450 nan 8.380 nan 0.000 0.509 278 H N 3.266 122.403 119.070 0.111 0.000 2.787 278 H HA 0.043 4.589 4.556 -0.016 0.000 0.275 278 H C -0.950 174.432 175.328 0.090 0.000 1.183 278 H CA -0.630 55.467 56.048 0.082 0.000 1.290 278 H CB 0.487 30.263 29.762 0.022 0.000 1.438 278 H HN 0.529 nan 8.280 nan 0.000 0.487 279 Y N 2.250 122.619 120.300 0.114 0.000 2.316 279 Y HA 0.102 4.641 4.550 -0.017 0.000 0.331 279 Y C -0.061 175.860 175.900 0.034 0.000 1.083 279 Y CA -0.629 57.506 58.100 0.058 0.000 1.206 279 Y CB 0.711 39.195 38.460 0.040 0.000 1.195 279 Y HN 0.586 nan 8.280 nan 0.000 0.497 280 C N 7.491 126.610 119.300 -0.302 0.000 2.265 280 C HA 0.212 4.662 4.460 -0.017 0.000 0.332 280 C C 1.184 176.067 174.990 -0.178 0.000 1.248 280 C CA -0.762 58.141 59.018 -0.191 0.000 1.727 280 C CB -0.922 26.699 27.740 -0.198 0.000 2.348 280 C HN 0.941 nan 8.230 nan 0.000 0.519 281 D N 3.257 123.685 120.400 0.047 0.000 2.149 281 D HA -0.087 4.543 4.640 -0.017 0.000 0.201 281 D C 2.100 178.424 176.300 0.041 0.000 0.972 281 D CA 1.466 55.539 54.000 0.123 0.000 0.835 281 D CB -0.057 40.813 40.800 0.118 0.000 0.966 281 D HN 0.773 nan 8.370 nan 0.000 0.476 282 A N 0.720 123.540 122.820 -0.001 0.000 1.865 282 A HA -0.187 4.123 4.320 -0.017 0.000 0.217 282 A C 2.387 179.953 177.584 -0.030 0.000 1.191 282 A CA 1.355 53.385 52.037 -0.012 0.000 0.623 282 A CB -0.780 18.208 19.000 -0.019 0.000 0.826 282 A HN 0.357 nan 8.150 nan 0.000 0.444 283 C N -2.083 117.174 119.300 -0.072 0.000 2.696 283 C HA 0.286 4.736 4.460 -0.017 0.000 0.264 283 C C 0.965 175.889 174.990 -0.109 0.000 1.288 283 C CA 0.133 59.100 59.018 -0.086 0.000 1.717 283 C CB -0.834 26.843 27.740 -0.104 0.000 1.893 283 C HN 0.681 nan 8.230 nan 0.000 0.577 284 Q N -0.673 119.048 119.800 -0.132 0.000 2.451 284 Q HA -0.200 4.130 4.340 -0.017 0.000 0.305 284 Q C -0.874 174.934 176.000 -0.319 0.000 1.345 284 Q CA 0.475 56.212 55.803 -0.110 0.000 0.854 284 Q CB -1.374 27.404 28.738 0.068 0.000 1.162 284 Q HN 0.650 nan 8.270 nan 0.000 0.440 285 L N -0.259 120.588 121.223 -0.626 0.000 2.343 285 L HA 0.580 4.910 4.340 -0.017 0.000 0.278 285 L C -0.315 176.176 176.870 -0.632 0.000 0.996 285 L CA -0.129 54.446 54.840 -0.442 0.000 0.831 285 L CB 1.889 43.803 42.059 -0.241 0.000 1.232 285 L HN 0.129 nan 8.230 nan 0.000 0.413 286 S N 5.427 120.949 115.700 -0.297 0.000 2.443 286 S HA 0.319 4.779 4.470 -0.017 0.000 0.284 286 S C -0.123 174.461 174.600 -0.027 0.000 1.206 286 S CA -0.413 57.775 58.200 -0.019 0.000 1.074 286 S CB -0.373 62.930 63.200 0.171 0.000 0.963 286 S HN 0.747 nan 8.310 nan 0.000 0.501 287 N N 4.284 122.981 118.700 -0.006 0.000 2.509 287 N HA 0.286 5.016 4.740 -0.017 0.000 0.287 287 N C -0.609 174.898 175.510 -0.004 0.000 1.121 287 N CA -0.475 52.578 53.050 0.006 0.000 0.977 287 N CB 0.996 39.498 38.487 0.026 0.000 1.167 287 N HN 0.621 nan 8.380 nan 0.000 0.476 288 R N 1.387 121.873 120.500 -0.022 0.000 2.265 288 R HA 0.291 4.621 4.340 -0.017 0.000 0.328 288 R C -0.937 175.334 176.300 -0.048 0.000 0.969 288 R CA -0.538 55.528 56.100 -0.056 0.000 0.832 288 R CB 0.837 31.113 30.300 -0.039 0.000 1.139 288 R HN 0.446 nan 8.270 nan 0.000 0.457 289 F N 5.664 125.384 119.950 -0.383 0.000 2.307 289 F HA 0.423 4.941 4.527 -0.015 0.000 0.369 289 F C -2.394 173.216 175.800 -0.318 0.000 1.076 289 F CA -3.302 54.472 58.000 -0.376 0.000 1.149 289 F CB 0.858 39.497 39.000 -0.602 0.000 1.410 289 F HN 0.336 nan 8.300 nan 0.000 0.481 290 P HA 0.226 nan 4.420 nan 0.000 0.275 290 P C -0.724 175.917 177.300 -1.099 0.000 1.228 290 P CA -0.258 62.354 63.100 -0.814 0.000 0.786 290 P CB 0.617 31.732 31.700 -0.974 0.000 0.927 291 R N 2.793 122.802 120.500 -0.819 0.000 2.664 291 R HA 0.251 4.581 4.340 -0.017 0.000 0.281 291 R C -0.625 175.476 176.300 -0.331 0.000 1.383 291 R CA -0.489 55.261 56.100 -0.584 0.000 1.563 291 R CB -0.357 29.705 30.300 -0.398 0.000 1.131 291 R HN 0.596 nan 8.270 nan 0.000 0.599 292 Y N 1.575 121.807 120.300 -0.114 0.000 2.537 292 Y HA 0.034 4.573 4.550 -0.017 0.000 0.339 292 Y C 1.661 177.585 175.900 0.039 0.000 1.066 292 Y CA -0.163 57.932 58.100 -0.007 0.000 1.357 292 Y CB 0.471 38.940 38.460 0.016 0.000 1.175 292 Y HN 0.265 nan 8.280 nan 0.000 0.525 293 N N 2.176 120.988 118.700 0.187 0.000 2.331 293 N HA -0.163 4.567 4.740 -0.017 0.000 0.180 293 N C 0.148 175.792 175.510 0.223 0.000 1.019 293 N CA 0.583 53.705 53.050 0.121 0.000 0.881 293 N CB 0.004 38.500 38.487 0.014 0.000 0.972 293 N HN 0.663 nan 8.380 nan 0.000 0.435 294 N N 2.332 121.188 118.700 0.260 0.000 2.401 294 N HA 0.055 4.785 4.740 -0.017 0.000 0.255 294 N C -1.718 173.946 175.510 0.257 0.000 1.110 294 N CA -1.523 51.676 53.050 0.248 0.000 0.949 294 N CB 1.565 40.209 38.487 0.262 0.000 1.110 294 N HN -0.018 nan 8.380 nan 0.000 0.490 295 P HA -0.172 nan 4.420 nan 0.000 0.220 295 P C 0.810 178.260 177.300 0.250 0.000 1.148 295 P CA 1.090 64.366 63.100 0.293 0.000 0.803 295 P CB 0.238 32.147 31.700 0.348 0.000 0.782 296 E N 0.530 120.869 120.200 0.231 0.000 2.153 296 E HA -0.216 4.124 4.350 -0.017 0.000 0.194 296 E C 2.034 178.726 176.600 0.154 0.000 0.988 296 E CA 1.043 57.584 56.400 0.234 0.000 0.811 296 E CB -0.073 29.799 29.700 0.287 0.000 0.746 296 E HN -0.073 nan 8.360 nan 0.000 0.466 297 K N 0.595 121.047 120.400 0.086 0.000 2.167 297 K HA -0.023 4.287 4.320 -0.017 0.000 0.203 297 K C 1.888 178.311 176.600 -0.294 0.000 1.052 297 K CA 0.897 56.932 56.287 -0.420 0.000 0.956 297 K CB -0.160 31.951 32.500 -0.648 0.000 0.735 297 K HN 0.192 nan 8.250 nan 0.000 0.451 298 L N 0.445 121.662 121.223 -0.010 0.000 2.291 298 L HA -0.032 4.298 4.340 -0.017 0.000 0.214 298 L C 1.983 178.921 176.870 0.114 0.000 1.120 298 L CA 0.499 55.404 54.840 0.109 0.000 0.799 298 L CB -0.399 41.880 42.059 0.366 0.000 0.925 298 L HN 0.107 nan 8.230 nan 0.000 0.446 299 L N -0.067 121.248 121.223 0.154 0.000 2.131 299 L HA -0.199 4.131 4.340 -0.017 0.000 0.210 299 L C 2.623 179.504 176.870 0.018 0.000 1.092 299 L CA 1.365 56.340 54.840 0.225 0.000 0.759 299 L CB -0.353 41.846 42.059 0.232 0.000 0.903 299 L HN 0.386 nan 8.230 nan 0.000 0.435 300 E N 0.074 120.200 120.200 -0.125 0.000 2.057 300 E HA -0.165 4.175 4.350 -0.017 0.000 0.190 300 E C 2.165 178.592 176.600 -0.288 0.000 0.969 300 E CA 1.379 57.650 56.400 -0.215 0.000 0.812 300 E CB 0.018 29.539 29.700 -0.298 0.000 0.777 300 E HN 0.424 nan 8.360 nan 0.000 0.455 301 T N -1.085 113.280 114.554 -0.314 0.000 2.788 301 T HA -0.137 4.203 4.350 -0.017 0.000 0.268 301 T C 1.224 175.652 174.700 -0.453 0.000 1.044 301 T CA 1.196 63.122 62.100 -0.290 0.000 1.139 301 T CB -0.412 68.362 68.868 -0.156 0.000 0.867 301 T HN 0.304 nan 8.240 nan 0.000 0.454 302 R N 0.366 120.468 120.500 -0.662 0.000 3.863 302 R HA -0.160 4.170 4.340 -0.017 0.000 0.313 302 R C -0.003 175.276 176.300 -1.701 0.000 1.202 302 R CA 0.551 55.894 56.100 -1.262 0.000 0.852 302 R CB -2.719 26.971 30.300 -1.017 0.000 1.292 302 R HN 0.869 nan 8.270 nan 0.000 0.519 303 C N -4.505 114.013 119.300 -1.303 0.000 3.332 303 C HA 0.965 5.415 4.460 -0.017 0.000 0.329 303 C C 0.615 175.525 174.990 -0.133 0.000 1.434 303 C CA 0.063 58.615 59.018 -0.778 0.000 1.314 303 C CB 1.893 29.431 27.740 -0.336 0.000 1.664 303 C HN 0.705 nan 8.230 nan 0.000 0.457 304 G N 0.944 109.857 108.800 0.189 0.000 2.302 304 G HA2 0.362 4.312 3.960 -0.017 0.000 0.264 304 G HA3 0.362 4.312 3.960 -0.017 0.000 0.264 304 G C -1.342 173.731 174.900 0.287 0.000 1.335 304 G CA -0.580 44.757 45.100 0.395 0.000 0.982 304 G HN 1.007 nan 8.290 nan 0.000 0.473 305 R N -1.457 119.167 120.500 0.207 0.000 3.107 305 R HA 0.517 4.847 4.340 -0.017 0.000 0.220 305 R C 2.301 178.855 176.300 0.423 0.000 1.602 305 R CA 0.065 56.057 56.100 -0.180 0.000 1.005 305 R CB -0.091 30.041 30.300 -0.280 0.000 2.057 305 R HN 1.069 nan 8.270 nan 0.000 0.531 306 C N -0.333 119.231 119.300 0.440 0.000 2.425 306 C HA 0.003 4.453 4.460 -0.017 0.000 0.277 306 C C 2.403 177.621 174.990 0.380 0.000 1.280 306 C CA 0.811 60.107 59.018 0.463 0.000 1.744 306 C CB -1.706 26.277 27.740 0.404 0.000 1.989 306 C HN 0.885 nan 8.230 nan 0.000 0.491 307 G N 0.933 109.932 108.800 0.331 0.000 2.480 307 G HA2 -0.196 3.754 3.960 -0.017 0.000 0.216 307 G HA3 -0.196 3.754 3.960 -0.017 0.000 0.216 307 G C 1.476 176.609 174.900 0.388 0.000 1.200 307 G CA 1.268 46.562 45.100 0.324 0.000 0.782 307 G HN 0.660 nan 8.290 nan 0.000 0.554 308 E N -0.257 120.193 120.200 0.417 0.000 2.106 308 E HA -0.083 4.257 4.350 -0.017 0.000 0.192 308 E C 2.098 178.910 176.600 0.354 0.000 0.984 308 E CA 0.937 57.611 56.400 0.456 0.000 0.806 308 E CB -0.229 29.801 29.700 0.549 0.000 0.750 308 E HN 0.684 nan 8.360 nan 0.000 0.458 309 W N 0.762 122.179 121.300 0.195 0.000 2.379 309 W HA -0.075 4.575 4.660 -0.017 0.000 0.307 309 W C 2.507 179.061 176.519 0.058 0.000 1.200 309 W CA 1.438 58.775 57.345 -0.015 0.000 1.297 309 W CB -0.584 29.032 29.460 0.261 0.000 1.140 309 W HN 0.081 nan 8.180 nan 0.000 0.507 310 A N 0.052 123.120 122.820 0.412 0.000 1.873 310 A HA -0.237 4.073 4.320 -0.017 0.000 0.215 310 A C 1.917 179.741 177.584 0.399 0.000 1.186 310 A CA 1.962 54.203 52.037 0.340 0.000 0.616 310 A CB -1.092 18.040 19.000 0.219 0.000 0.823 310 A HN 0.339 nan 8.150 nan 0.000 0.442 311 N N -0.228 118.766 118.700 0.490 0.000 2.104 311 N HA -0.167 4.563 4.740 -0.017 0.000 0.190 311 N C 1.692 177.408 175.510 0.343 0.000 1.024 311 N CA 1.835 55.182 53.050 0.495 0.000 0.853 311 N CB -0.843 37.916 38.487 0.452 0.000 1.008 311 N HN 0.466 nan 8.380 nan 0.000 0.424 312 C N -0.820 118.655 119.300 0.290 0.000 2.485 312 C HA 0.172 4.622 4.460 -0.017 0.000 0.278 312 C C 2.451 177.585 174.990 0.239 0.000 1.356 312 C CA -0.126 59.081 59.018 0.315 0.000 1.747 312 C CB -1.847 26.126 27.740 0.389 0.000 2.001 312 C HN 0.489 nan 8.230 nan 0.000 0.501 313 F N 1.585 121.472 119.950 -0.104 0.000 2.365 313 F HA -0.000 4.517 4.527 -0.016 0.000 0.300 313 F C 2.093 177.756 175.800 -0.228 0.000 1.090 313 F CA 1.896 59.627 58.000 -0.449 0.000 1.408 313 F CB -0.324 38.151 39.000 -0.876 0.000 1.060 313 F HN 0.155 nan 8.300 nan 0.000 0.534 314 T N 0.943 115.327 114.554 -0.283 0.000 2.894 314 T HA -0.056 4.284 4.350 -0.017 0.000 0.258 314 T C 2.207 176.452 174.700 -0.759 0.000 1.043 314 T CA 0.918 62.714 62.100 -0.506 0.000 1.141 314 T CB -0.459 68.178 68.868 -0.386 0.000 0.873 314 T HN 0.267 nan 8.240 nan 0.000 0.449 315 L N 0.687 121.409 121.223 -0.835 0.000 2.089 315 L HA -0.210 4.120 4.340 -0.017 0.000 0.213 315 L C 2.405 179.182 176.870 -0.155 0.000 1.079 315 L CA 1.435 56.068 54.840 -0.345 0.000 0.758 315 L CB -0.397 41.718 42.059 0.094 0.000 0.891 315 L HN 0.409 nan 8.230 nan 0.000 0.433 316 C N -1.385 117.808 119.300 -0.178 0.000 2.466 316 C HA -0.139 4.311 4.460 -0.017 0.000 0.278 316 C C 2.960 177.839 174.990 -0.184 0.000 1.288 316 C CA 0.550 59.496 59.018 -0.119 0.000 1.722 316 C CB -0.950 26.764 27.740 -0.043 0.000 2.017 316 C HN 0.716 nan 8.230 nan 0.000 0.488 317 C N 0.469 119.537 119.300 -0.387 0.000 2.398 317 C HA -0.122 4.328 4.460 -0.017 0.000 0.276 317 C C 2.888 177.907 174.990 0.050 0.000 1.222 317 C CA 0.894 59.786 59.018 -0.211 0.000 1.746 317 C CB -1.287 26.226 27.740 -0.378 0.000 2.039 317 C HN 0.560 nan 8.230 nan 0.000 0.470 318 R N 1.022 121.507 120.500 -0.025 0.000 2.092 318 R HA -0.046 4.284 4.340 -0.017 0.000 0.231 318 R C 2.397 178.723 176.300 0.044 0.000 1.119 318 R CA 1.556 57.686 56.100 0.051 0.000 0.970 318 R CB -1.245 29.095 30.300 0.066 0.000 0.864 318 R HN 0.567 nan 8.270 nan 0.000 0.440 319 A N 1.238 124.070 122.820 0.020 0.000 1.948 319 A HA -0.125 4.185 4.320 -0.017 0.000 0.220 319 A C 2.019 179.604 177.584 0.002 0.000 1.177 319 A CA 1.260 53.307 52.037 0.016 0.000 0.636 319 A CB -0.470 18.536 19.000 0.009 0.000 0.815 319 A HN 0.227 nan 8.150 nan 0.000 0.449 320 L N -1.399 119.836 121.223 0.019 0.000 2.629 320 L HA 0.247 4.577 4.340 -0.017 0.000 0.230 320 L C 1.478 178.267 176.870 -0.134 0.000 1.151 320 L CA 0.450 55.275 54.840 -0.025 0.000 0.924 320 L CB -0.409 41.684 42.059 0.057 0.000 1.137 320 L HN 0.606 nan 8.230 nan 0.000 0.457 321 G N -0.034 108.719 108.800 -0.078 0.000 2.143 321 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.249 321 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.249 321 G C 0.084 174.890 174.900 -0.156 0.000 0.981 321 G CA -0.384 44.646 45.100 -0.117 0.000 0.665 321 G HN 0.225 nan 8.290 nan 0.000 0.528 322 F N 1.223 121.164 119.950 -0.016 0.000 2.418 322 F HA 0.397 4.913 4.527 -0.017 0.000 0.341 322 F C 1.208 177.031 175.800 0.038 0.000 1.120 322 F CA -0.264 57.733 58.000 -0.005 0.000 1.232 322 F CB 0.714 39.695 39.000 -0.031 0.000 1.175 322 F HN 0.027 nan 8.300 nan 0.000 0.569 323 E N 2.330 122.713 120.200 0.305 0.000 2.180 323 E HA 0.467 4.807 4.350 -0.017 0.000 0.283 323 E C -0.760 176.092 176.600 0.420 0.000 1.061 323 E CA -0.361 56.212 56.400 0.288 0.000 0.861 323 E CB 1.007 30.795 29.700 0.146 0.000 1.056 323 E HN 0.584 nan 8.360 nan 0.000 0.407 324 A N 4.451 127.537 122.820 0.443 0.000 2.414 324 A HA 0.656 4.966 4.320 -0.017 0.000 0.306 324 A C -0.591 177.211 177.584 0.364 0.000 1.054 324 A CA -0.773 51.498 52.037 0.390 0.000 0.724 324 A CB 1.293 20.378 19.000 0.142 0.000 1.267 324 A HN 0.592 nan 8.150 nan 0.000 0.418 325 R N 0.127 120.808 120.500 0.301 0.000 2.740 325 R HA 0.439 4.769 4.340 -0.017 0.000 0.282 325 R C -1.576 174.868 176.300 0.240 0.000 0.969 325 R CA -0.618 55.591 56.100 0.183 0.000 0.918 325 R CB 1.924 32.191 30.300 -0.055 0.000 1.175 325 R HN 0.724 nan 8.270 nan 0.000 0.464 326 Y N 1.807 122.227 120.300 0.200 0.000 2.336 326 Y HA 0.321 4.862 4.550 -0.014 0.000 0.335 326 Y C -0.784 175.209 175.900 0.155 0.000 1.046 326 Y CA -0.369 57.858 58.100 0.212 0.000 1.198 326 Y CB 1.002 39.671 38.460 0.348 0.000 1.182 326 Y HN 0.218 nan 8.280 nan 0.000 0.502 327 V N 7.457 127.071 119.914 -0.501 0.000 2.350 327 V HA 0.093 4.203 4.120 -0.017 0.000 0.285 327 V C -1.016 174.532 176.094 -0.910 0.000 1.014 327 V CA -0.929 60.961 62.300 -0.684 0.000 0.831 327 V CB 0.690 31.896 31.823 -1.030 0.000 1.000 327 V HN 0.827 nan 8.190 nan 0.000 0.433 328 W N 5.692 126.653 121.300 -0.566 0.000 2.308 328 W HA 0.488 5.140 4.660 -0.013 0.000 0.311 328 W C -0.078 176.206 176.519 -0.392 0.000 1.088 328 W CA -0.504 56.610 57.345 -0.384 0.000 1.309 328 W CB 0.874 30.390 29.460 0.095 0.000 1.229 328 W HN 0.606 nan 8.180 nan 0.000 0.427 329 D N 4.506 124.276 120.400 -1.050 0.000 2.249 329 D HA -0.034 4.596 4.640 -0.017 0.000 0.246 329 D C 0.684 176.286 176.300 -1.163 0.000 1.114 329 D CA -0.245 53.237 54.000 -0.863 0.000 0.854 329 D CB 0.928 41.467 40.800 -0.436 0.000 1.132 329 D HN 0.563 nan 8.370 nan 0.000 0.461 330 Y N 2.680 122.328 120.300 -1.087 0.000 2.241 330 Y HA -0.231 4.309 4.550 -0.017 0.000 0.286 330 Y C 2.074 177.731 175.900 -0.404 0.000 1.166 330 Y CA 2.187 59.766 58.100 -0.869 0.000 1.203 330 Y CB 0.036 38.355 38.460 -0.235 0.000 0.977 330 Y HN 0.470 nan 8.280 nan 0.000 0.529 331 T N -2.398 112.053 114.554 -0.171 0.000 3.393 331 T HA 0.119 4.459 4.350 -0.017 0.000 0.248 331 T C 0.179 174.836 174.700 -0.073 0.000 0.992 331 T CA 0.415 62.480 62.100 -0.060 0.000 0.929 331 T CB -0.819 68.063 68.868 0.024 0.000 1.065 331 T HN 0.413 nan 8.240 nan 0.000 0.597 332 D N 0.441 120.734 120.400 -0.179 0.000 2.716 332 D HA -0.218 4.412 4.640 -0.017 0.000 0.239 332 D C -0.439 175.922 176.300 0.103 0.000 1.125 332 D CA 0.897 54.862 54.000 -0.057 0.000 0.681 332 D CB -1.692 39.118 40.800 0.017 0.000 1.070 332 D HN 0.863 nan 8.370 nan 0.000 0.432 333 H N -1.559 117.474 119.070 -0.062 0.000 2.797 333 H HA 0.770 5.317 4.556 -0.016 0.000 0.372 333 H C -0.719 174.587 175.328 -0.037 0.000 1.168 333 H CA -0.087 56.005 56.048 0.074 0.000 1.163 333 H CB 1.781 31.646 29.762 0.171 0.000 1.778 333 H HN 0.081 nan 8.280 nan 0.000 0.551 334 V N 1.341 120.975 119.914 -0.467 0.000 3.007 334 V HA 0.824 4.934 4.120 -0.017 0.000 0.311 334 V C -1.302 174.634 176.094 -0.263 0.000 1.120 334 V CA -0.550 61.452 62.300 -0.497 0.000 0.980 334 V CB 1.679 33.283 31.823 -0.366 0.000 1.033 334 V HN 1.015 nan 8.190 nan 0.000 0.429 335 W N 0.700 121.761 121.300 -0.398 0.000 3.192 335 W HA 0.892 5.544 4.660 -0.015 0.000 0.418 335 W C -1.100 175.385 176.519 -0.057 0.000 1.041 335 W CA -0.235 57.012 57.345 -0.164 0.000 1.305 335 W CB 0.635 30.076 29.460 -0.031 0.000 1.437 335 W HN 0.643 nan 8.180 nan 0.000 0.638 336 T N 1.006 115.805 114.554 0.409 0.000 2.900 336 T HA 0.459 4.799 4.350 -0.017 0.000 0.295 336 T C -1.344 173.626 174.700 0.451 0.000 1.044 336 T CA -0.733 61.564 62.100 0.329 0.000 0.995 336 T CB 2.291 71.410 68.868 0.418 0.000 1.072 336 T HN 0.358 nan 8.240 nan 0.000 0.473 337 E N 0.997 121.421 120.200 0.374 0.000 2.212 337 E HA 0.675 5.015 4.350 -0.017 0.000 0.268 337 E C -1.246 175.722 176.600 0.614 0.000 0.902 337 E CA -0.868 55.838 56.400 0.510 0.000 0.779 337 E CB 2.380 32.352 29.700 0.453 0.000 1.172 337 E HN 0.194 nan 8.360 nan 0.000 0.409 338 V N 3.018 123.278 119.914 0.576 0.000 2.638 338 V HA 0.161 4.271 4.120 -0.017 0.000 0.306 338 V C -1.216 174.936 176.094 0.096 0.000 1.052 338 V CA -0.877 61.613 62.300 0.316 0.000 0.885 338 V CB 1.418 33.235 31.823 -0.009 0.000 0.999 338 V HN 0.613 nan 8.190 nan 0.000 0.424 339 Y N 3.065 123.087 120.300 -0.463 0.000 2.335 339 Y HA 0.377 4.917 4.550 -0.016 0.000 0.331 339 Y C 0.828 176.550 175.900 -0.297 0.000 1.094 339 Y CA 0.151 57.755 58.100 -0.826 0.000 1.253 339 Y CB 1.536 39.223 38.460 -1.288 0.000 1.203 339 Y HN 0.607 nan 8.280 nan 0.000 0.508 340 S N 8.768 123.923 115.700 -0.908 0.000 2.464 340 S HA 0.294 4.754 4.470 -0.017 0.000 0.313 340 S C -1.780 172.310 174.600 -0.850 0.000 1.078 340 S CA -1.706 56.127 58.200 -0.612 0.000 1.096 340 S CB 0.410 63.358 63.200 -0.419 0.000 1.032 340 S HN 0.598 nan 8.310 nan 0.000 0.498 341 P HA -0.151 nan 4.420 nan 0.000 0.215 341 P C 1.775 178.967 177.300 -0.181 0.000 1.163 341 P CA 1.001 63.985 63.100 -0.193 0.000 0.894 341 P CB 0.046 31.719 31.700 -0.044 0.000 0.791 342 S N -0.760 114.842 115.700 -0.164 0.000 2.401 342 S HA -0.298 4.162 4.470 -0.017 0.000 0.236 342 S C 1.712 176.221 174.600 -0.152 0.000 1.058 342 S CA 1.824 59.941 58.200 -0.138 0.000 1.151 342 S CB -0.858 62.255 63.200 -0.145 0.000 1.049 342 S HN 0.310 nan 8.310 nan 0.000 0.432 343 Q N -0.165 119.507 119.800 -0.213 0.000 2.319 343 Q HA 0.201 4.531 4.340 -0.017 0.000 0.202 343 Q C -0.436 175.458 176.000 -0.177 0.000 0.896 343 Q CA -0.066 55.633 55.803 -0.174 0.000 0.942 343 Q CB 0.331 28.970 28.738 -0.165 0.000 1.083 343 Q HN 0.456 nan 8.270 nan 0.000 0.510 344 Q N 0.727 120.381 119.800 -0.243 0.000 2.439 344 Q HA -0.211 4.119 4.340 -0.017 0.000 0.325 344 Q C -0.560 175.383 176.000 -0.094 0.000 1.372 344 Q CA 1.220 56.944 55.803 -0.131 0.000 0.909 344 Q CB -1.463 27.270 28.738 -0.009 0.000 1.167 344 Q HN 0.637 nan 8.270 nan 0.000 0.418 345 R N -2.699 117.586 120.500 -0.359 0.000 2.753 345 R HA 0.477 4.807 4.340 -0.017 0.000 0.272 345 R C -1.425 174.738 176.300 -0.228 0.000 1.034 345 R CA -0.984 55.070 56.100 -0.076 0.000 0.869 345 R CB 0.318 30.628 30.300 0.017 0.000 1.264 345 R HN -0.024 nan 8.270 nan 0.000 0.481 346 W N 1.864 123.300 121.300 0.227 0.000 2.170 346 W HA 0.464 5.114 4.660 -0.017 0.000 0.336 346 W C -0.081 176.534 176.519 0.160 0.000 1.283 346 W CA -0.217 57.282 57.345 0.256 0.000 1.224 346 W CB 0.764 30.404 29.460 0.300 0.000 1.132 346 W HN 0.263 nan 8.180 nan 0.000 0.571 347 L N 3.295 124.762 121.223 0.406 0.000 2.376 347 L HA 0.182 4.512 4.340 -0.017 0.000 0.275 347 L C -0.172 176.936 176.870 0.398 0.000 0.987 347 L CA -1.439 53.573 54.840 0.286 0.000 0.828 347 L CB 1.229 43.358 42.059 0.118 0.000 1.249 347 L HN 0.365 nan 8.230 nan 0.000 0.409 348 H N 2.728 121.986 119.070 0.313 0.000 3.192 348 H HA 0.023 4.568 4.556 -0.017 0.000 0.295 348 H C -1.128 174.353 175.328 0.256 0.000 0.943 348 H CA 0.024 56.291 56.048 0.364 0.000 1.416 348 H CB 0.300 30.236 29.762 0.291 0.000 1.434 348 H HN 0.540 nan 8.280 nan 0.000 0.565 349 C N 6.218 125.581 119.300 0.105 0.000 2.381 349 C HA 0.211 4.661 4.460 -0.017 0.000 0.328 349 C C -0.368 174.579 174.990 -0.072 0.000 1.190 349 C CA -0.994 57.987 59.018 -0.061 0.000 1.369 349 C CB 0.590 28.459 27.740 0.216 0.000 2.029 349 C HN 0.837 nan 8.230 nan 0.000 0.448 350 D N 1.797 122.015 120.400 -0.304 0.000 2.477 350 D HA 0.404 5.034 4.640 -0.017 0.000 0.239 350 D C 0.866 177.058 176.300 -0.180 0.000 1.102 350 D CA -0.086 53.856 54.000 -0.097 0.000 0.901 350 D CB 1.476 42.278 40.800 0.004 0.000 1.026 350 D HN 0.667 nan 8.370 nan 0.000 0.515 351 A N 2.592 125.197 122.820 -0.357 0.000 1.933 351 A HA -0.176 4.134 4.320 -0.017 0.000 0.218 351 A C 2.405 179.973 177.584 -0.026 0.000 1.175 351 A CA 1.140 52.928 52.037 -0.416 0.000 0.628 351 A CB -0.605 17.798 19.000 -0.995 0.000 0.814 351 A HN 0.676 nan 8.150 nan 0.000 0.444 352 C N -0.242 119.052 119.300 -0.009 0.000 2.425 352 C HA -0.032 4.418 4.460 -0.017 0.000 0.277 352 C C 1.853 176.654 174.990 -0.316 0.000 1.280 352 C CA 1.449 60.297 59.018 -0.283 0.000 1.744 352 C CB -0.930 26.833 27.740 0.039 0.000 1.989 352 C HN 0.591 nan 8.230 nan 0.000 0.491 353 E N -0.041 120.114 120.200 -0.075 0.000 2.465 353 E HA 0.094 4.435 4.350 -0.017 0.000 0.195 353 E C 0.359 176.926 176.600 -0.055 0.000 1.028 353 E CA 0.196 56.566 56.400 -0.050 0.000 0.899 353 E CB -0.441 29.319 29.700 0.100 0.000 1.032 353 E HN 0.610 nan 8.360 nan 0.000 0.468 354 D N 0.647 121.009 120.400 -0.065 0.000 2.686 354 D HA -0.169 4.461 4.640 -0.017 0.000 0.235 354 D C -1.097 175.181 176.300 -0.037 0.000 1.160 354 D CA 0.393 54.377 54.000 -0.026 0.000 0.645 354 D CB -0.979 39.837 40.800 0.027 0.000 1.039 354 D HN -0.055 nan 8.370 nan 0.000 0.423 355 V N 0.197 120.047 119.914 -0.106 0.000 2.735 355 V HA 0.532 4.642 4.120 -0.017 0.000 0.310 355 V C 0.094 176.040 176.094 -0.246 0.000 1.061 355 V CA -0.872 61.346 62.300 -0.136 0.000 0.913 355 V CB 2.234 33.983 31.823 -0.122 0.000 1.005 355 V HN 0.420 nan 8.190 nan 0.000 0.428 356 C N 3.547 122.754 119.300 -0.155 0.000 2.364 356 C HA 0.670 5.120 4.460 -0.017 0.000 0.324 356 C C 0.216 175.188 174.990 -0.030 0.000 1.234 356 C CA -0.272 58.668 59.018 -0.130 0.000 1.417 356 C CB -0.204 27.505 27.740 -0.052 0.000 2.101 356 C HN 1.126 nan 8.230 nan 0.000 0.466 357 D N 3.215 123.651 120.400 0.061 0.000 2.775 357 D HA -0.150 4.480 4.640 -0.017 0.000 0.235 357 D C -0.209 176.180 176.300 0.148 0.000 1.120 357 D CA 1.048 55.137 54.000 0.147 0.000 0.708 357 D CB -0.715 40.119 40.800 0.057 0.000 1.084 357 D HN 0.853 nan 8.370 nan 0.000 0.434 358 K N -0.014 120.568 120.400 0.305 0.000 3.146 358 K HA 0.189 4.499 4.320 -0.017 0.000 0.168 358 K C -1.898 174.711 176.600 0.014 0.000 1.075 358 K CA -1.156 55.232 56.287 0.168 0.000 0.843 358 K CB 1.584 34.139 32.500 0.092 0.000 1.002 358 K HN 0.051 nan 8.250 nan 0.000 0.597 359 P HA -0.147 nan 4.420 nan 0.000 0.221 359 P C 0.832 177.965 177.300 -0.278 0.000 1.145 359 P CA 0.927 63.794 63.100 -0.388 0.000 0.795 359 P CB 0.251 31.674 31.700 -0.461 0.000 0.775 360 L N -1.127 119.951 121.223 -0.241 0.000 2.627 360 L HA 0.043 4.373 4.340 -0.017 0.000 0.232 360 L C 2.219 178.614 176.870 -0.792 0.000 1.150 360 L CA -0.195 54.426 54.840 -0.364 0.000 0.917 360 L CB -0.682 41.233 42.059 -0.241 0.000 1.104 360 L HN -0.044 nan 8.230 nan 0.000 0.445 361 L N -0.011 120.698 121.223 -0.856 0.000 2.013 361 L HA -0.251 4.079 4.340 -0.017 0.000 0.212 361 L C 2.262 178.293 176.870 -1.398 0.000 1.073 361 L CA 2.221 56.382 54.840 -1.132 0.000 0.753 361 L CB -0.581 40.709 42.059 -1.282 0.000 0.890 361 L HN 0.181 nan 8.230 nan 0.000 0.432 362 Y N -0.595 119.129 120.300 -0.961 0.000 2.184 362 Y HA -0.126 4.415 4.550 -0.016 0.000 0.290 362 Y C 2.746 178.381 175.900 -0.441 0.000 1.129 362 Y CA 1.473 59.017 58.100 -0.927 0.000 1.144 362 Y CB -0.464 37.548 38.460 -0.746 0.000 0.995 362 Y HN 0.307 nan 8.280 nan 0.000 0.513 363 E N 0.232 120.287 120.200 -0.242 0.000 2.051 363 E HA -0.131 4.209 4.350 -0.017 0.000 0.189 363 E C 1.878 178.358 176.600 -0.200 0.000 0.979 363 E CA 1.065 57.375 56.400 -0.151 0.000 0.803 363 E CB 0.092 29.721 29.700 -0.118 0.000 0.761 363 E HN 0.280 nan 8.360 nan 0.000 0.451 364 I N 0.504 120.856 120.570 -0.364 0.000 2.494 364 I HA 0.006 4.166 4.170 -0.017 0.000 0.250 364 I C 2.510 178.428 176.117 -0.331 0.000 1.112 364 I CA 1.158 62.232 61.300 -0.375 0.000 1.438 364 I CB -1.419 36.257 38.000 -0.540 0.000 1.111 364 I HN 0.194 nan 8.210 nan 0.000 0.431 365 G N -0.101 108.401 108.800 -0.497 0.000 2.402 365 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.216 365 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.216 365 G C 1.169 176.180 174.900 0.184 0.000 1.162 365 G CA 0.278 45.246 45.100 -0.219 0.000 0.777 365 G HN 0.303 nan 8.290 nan 0.000 0.539 366 W N -0.388 120.807 121.300 -0.174 0.000 3.058 366 W HA 0.417 5.066 4.660 -0.017 0.000 0.306 366 W C 1.708 178.178 176.519 -0.082 0.000 1.188 366 W CA -0.479 56.801 57.345 -0.109 0.000 1.651 366 W CB -0.532 28.871 29.460 -0.095 0.000 1.051 366 W HN 0.398 nan 8.180 nan 0.000 0.592 367 G N 1.290 110.157 108.800 0.112 0.000 2.160 367 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.251 367 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.251 367 G C 0.535 175.470 174.900 0.058 0.000 1.008 367 G CA -0.003 45.126 45.100 0.048 0.000 0.724 367 G HN 0.174 nan 8.290 nan 0.000 0.514 368 K N 0.409 120.864 120.400 0.092 0.000 2.401 368 K HA 0.195 4.505 4.320 -0.017 0.000 0.278 368 K C 0.496 177.116 176.600 0.034 0.000 1.018 368 K CA 0.176 56.516 56.287 0.089 0.000 0.981 368 K CB 0.365 32.947 32.500 0.136 0.000 0.933 368 K HN 0.126 nan 8.250 nan 0.000 0.477 369 K N 4.984 125.402 120.400 0.029 0.000 2.244 369 K HA 0.204 4.514 4.320 -0.017 0.000 0.263 369 K C -0.151 176.443 176.600 -0.009 0.000 1.103 369 K CA -0.192 56.100 56.287 0.008 0.000 0.966 369 K CB 0.231 32.739 32.500 0.014 0.000 1.429 369 K HN 0.350 nan 8.250 nan 0.000 0.434 370 L N 0.708 121.909 121.223 -0.037 0.000 2.456 370 L HA 0.190 4.520 4.340 -0.017 0.000 0.257 370 L C 1.419 178.186 176.870 -0.172 0.000 1.162 370 L CA -0.030 54.758 54.840 -0.087 0.000 0.808 370 L CB 1.073 43.073 42.059 -0.098 0.000 1.136 370 L HN 0.606 nan 8.230 nan 0.000 0.466 371 S N -1.104 114.440 115.700 -0.260 0.000 4.098 371 S HA 0.255 4.715 4.470 -0.017 0.000 0.193 371 S C -0.478 173.670 174.600 -0.754 0.000 1.049 371 S CA -0.424 57.466 58.200 -0.517 0.000 1.034 371 S CB 0.077 62.988 63.200 -0.482 0.000 1.380 371 S HN 0.376 nan 8.310 nan 0.000 0.629 372 Y N 1.575 121.721 120.300 -0.257 0.000 2.350 372 Y HA 0.745 5.286 4.550 -0.016 0.000 0.338 372 Y C -0.638 175.125 175.900 -0.229 0.000 0.961 372 Y CA -0.953 57.008 58.100 -0.232 0.000 1.100 372 Y CB 1.582 39.991 38.460 -0.085 0.000 1.179 372 Y HN 0.270 nan 8.280 nan 0.000 0.454 373 I N 5.544 126.024 120.570 -0.149 0.000 2.468 373 I HA 0.394 4.554 4.170 -0.017 0.000 0.285 373 I C -1.191 174.824 176.117 -0.170 0.000 1.039 373 I CA -0.651 60.514 61.300 -0.225 0.000 1.074 373 I CB 1.358 39.179 38.000 -0.298 0.000 1.228 373 I HN 0.437 nan 8.210 nan 0.000 0.436 374 I N 4.951 125.477 120.570 -0.073 0.000 2.433 374 I HA 0.605 4.765 4.170 -0.017 0.000 0.292 374 I C 0.319 176.161 176.117 -0.459 0.000 1.001 374 I CA -0.592 60.569 61.300 -0.231 0.000 1.119 374 I CB 1.722 39.638 38.000 -0.140 0.000 1.289 374 I HN 0.536 nan 8.210 nan 0.000 0.438 375 A N 6.454 128.927 122.820 -0.578 0.000 2.312 375 A HA 0.894 5.204 4.320 -0.017 0.000 0.328 375 A C -1.263 175.925 177.584 -0.660 0.000 1.158 375 A CA -0.291 51.475 52.037 -0.452 0.000 0.821 375 A CB 0.709 19.532 19.000 -0.294 0.000 1.170 375 A HN 0.496 nan 8.150 nan 0.000 0.490 376 F N 1.098 121.065 119.950 0.029 0.000 2.562 376 F HA 0.548 5.066 4.527 -0.016 0.000 0.319 376 F C 0.563 176.417 175.800 0.090 0.000 1.154 376 F CA -0.173 57.866 58.000 0.066 0.000 0.931 376 F CB 2.460 41.536 39.000 0.127 0.000 1.198 376 F HN 0.711 nan 8.300 nan 0.000 0.444 377 S N 1.177 117.008 115.700 0.217 0.000 2.740 377 S HA 0.452 4.912 4.470 -0.017 0.000 0.300 377 S C 0.628 175.324 174.600 0.159 0.000 1.147 377 S CA -0.922 57.395 58.200 0.194 0.000 0.871 377 S CB 1.861 65.146 63.200 0.142 0.000 1.173 377 S HN 0.687 nan 8.310 nan 0.000 0.510 378 K N 0.174 120.665 120.400 0.152 0.000 2.218 378 K HA -0.127 4.183 4.320 -0.017 0.000 0.205 378 K C 0.467 177.117 176.600 0.085 0.000 1.046 378 K CA 1.977 58.326 56.287 0.103 0.000 0.933 378 K CB -0.408 32.152 32.500 0.101 0.000 0.728 378 K HN 0.512 nan 8.250 nan 0.000 0.454 379 D N 0.504 120.961 120.400 0.095 0.000 2.431 379 D HA 0.062 4.692 4.640 -0.017 0.000 0.235 379 D C 0.121 176.455 176.300 0.058 0.000 0.980 379 D CA 0.696 54.740 54.000 0.073 0.000 0.912 379 D CB 0.361 41.212 40.800 0.084 0.000 1.056 379 D HN 0.354 nan 8.370 nan 0.000 0.494 380 E N -0.124 120.106 120.200 0.050 0.000 2.416 380 E HA 0.561 4.901 4.350 -0.017 0.000 0.273 380 E C -1.151 175.449 176.600 0.001 0.000 0.935 380 E CA -0.855 55.555 56.400 0.016 0.000 0.784 380 E CB 3.194 32.880 29.700 -0.024 0.000 1.301 380 E HN -0.281 nan 8.360 nan 0.000 0.454 381 V N 1.306 121.202 119.914 -0.030 0.000 2.495 381 V HA 0.557 4.667 4.120 -0.017 0.000 0.298 381 V C -0.759 175.245 176.094 -0.151 0.000 1.031 381 V CA -0.770 61.447 62.300 -0.138 0.000 0.871 381 V CB 1.549 33.337 31.823 -0.059 0.000 0.988 381 V HN 0.425 nan 8.190 nan 0.000 0.432 382 V N 2.631 122.405 119.914 -0.233 0.000 2.733 382 V HA 0.378 4.488 4.120 -0.017 0.000 0.306 382 V C -0.882 175.129 176.094 -0.139 0.000 1.084 382 V CA -0.611 61.623 62.300 -0.110 0.000 0.905 382 V CB 2.270 34.044 31.823 -0.082 0.000 1.010 382 V HN 0.922 nan 8.190 nan 0.000 0.424 383 D N 3.352 123.729 120.400 -0.040 0.000 2.374 383 D HA 0.196 4.826 4.640 -0.017 0.000 0.240 383 D C 0.757 176.934 176.300 -0.205 0.000 1.229 383 D CA 0.024 53.965 54.000 -0.098 0.000 0.895 383 D CB 1.550 42.344 40.800 -0.010 0.000 1.046 383 D HN 0.454 nan 8.370 nan 0.000 0.498 384 V N 1.197 120.951 119.914 -0.266 0.000 3.542 384 V HA 0.073 4.183 4.120 -0.017 0.000 0.296 384 V C 1.803 177.650 176.094 -0.411 0.000 1.364 384 V CA 0.031 62.176 62.300 -0.258 0.000 1.118 384 V CB -0.404 31.479 31.823 0.100 0.000 0.972 384 V HN 0.373 nan 8.190 nan 0.000 0.430 385 T N 1.095 115.241 114.554 -0.681 0.000 2.653 385 T HA -0.294 4.046 4.350 -0.017 0.000 0.267 385 T C 1.201 175.429 174.700 -0.786 0.000 1.037 385 T CA 3.025 64.613 62.100 -0.854 0.000 1.159 385 T CB -0.525 67.418 68.868 -1.541 0.000 0.859 385 T HN 0.828 nan 8.240 nan 0.000 0.449 386 W N 1.007 121.948 121.300 -0.599 0.000 2.678 386 W HA 0.217 4.867 4.660 -0.017 0.000 0.256 386 W C 2.520 178.917 176.519 -0.203 0.000 1.280 386 W CA -0.400 56.621 57.345 -0.539 0.000 1.345 386 W CB -0.197 28.879 29.460 -0.640 0.000 1.118 386 W HN 0.115 nan 8.180 nan 0.000 0.629 387 R N 0.207 120.602 120.500 -0.176 0.000 2.152 387 R HA -0.161 4.169 4.340 -0.017 0.000 0.232 387 R C 0.622 176.619 176.300 -0.504 0.000 1.117 387 R CA 1.230 57.183 56.100 -0.245 0.000 0.981 387 R CB -0.431 29.600 30.300 -0.449 0.000 0.870 387 R HN 0.248 nan 8.270 nan 0.000 0.451 388 Y N -0.572 119.726 120.300 -0.004 0.000 2.683 388 Y HA 0.336 4.876 4.550 -0.017 0.000 0.297 388 Y C -0.132 175.744 175.900 -0.040 0.000 1.147 388 Y CA -0.332 57.744 58.100 -0.040 0.000 1.274 388 Y CB 0.815 39.269 38.460 -0.010 0.000 1.143 388 Y HN -0.078 nan 8.280 nan 0.000 0.527 389 S N -0.621 115.144 115.700 0.108 0.000 2.547 389 S HA 0.415 4.875 4.470 -0.017 0.000 0.270 389 S C -0.230 174.501 174.600 0.219 0.000 1.150 389 S CA -0.605 57.690 58.200 0.158 0.000 0.850 389 S CB 0.514 63.840 63.200 0.209 0.000 1.118 389 S HN 0.286 nan 8.310 nan 0.000 0.461 390 C N 1.947 121.289 119.300 0.070 0.000 3.240 390 C HA 0.616 5.066 4.460 -0.017 0.000 0.271 390 C C 0.103 175.056 174.990 -0.062 0.000 1.534 390 C CA -0.683 58.296 59.018 -0.065 0.000 1.796 390 C CB -1.588 26.100 27.740 -0.088 0.000 2.892 390 C HN 0.669 nan 8.230 nan 0.000 0.566 391 K N 0.559 121.011 120.400 0.087 0.000 2.954 391 K HA 0.264 4.574 4.320 -0.017 0.000 0.171 391 K C 0.004 176.740 176.600 0.228 0.000 1.079 391 K CA -0.229 56.108 56.287 0.084 0.000 0.908 391 K CB 0.042 32.566 32.500 0.040 0.000 1.142 391 K HN 0.572 nan 8.250 nan 0.000 0.613 392 H N 0.173 119.299 119.070 0.094 0.000 2.395 392 H HA -0.093 4.453 4.556 -0.016 0.000 0.299 392 H C 0.971 176.368 175.328 0.114 0.000 1.070 392 H CA 0.714 56.868 56.048 0.176 0.000 1.356 392 H CB 0.586 30.377 29.762 0.048 0.000 1.401 392 H HN 0.343 nan 8.280 nan 0.000 0.524 393 D N 0.842 121.342 120.400 0.166 0.000 2.106 393 D HA -0.150 4.480 4.640 -0.017 0.000 0.191 393 D C 2.000 178.343 176.300 0.072 0.000 0.997 393 D CA 1.295 55.344 54.000 0.082 0.000 0.834 393 D CB -0.139 40.686 40.800 0.042 0.000 0.956 393 D HN 0.495 nan 8.370 nan 0.000 0.448 394 E N -0.120 120.121 120.200 0.070 0.000 2.077 394 E HA -0.114 4.226 4.350 -0.017 0.000 0.193 394 E C 2.319 178.939 176.600 0.032 0.000 0.989 394 E CA 0.641 57.066 56.400 0.042 0.000 0.800 394 E CB 0.044 29.762 29.700 0.031 0.000 0.746 394 E HN 0.086 nan 8.360 nan 0.000 0.452 395 V N 1.481 121.433 119.914 0.063 0.000 2.252 395 V HA -0.328 3.782 4.120 -0.017 0.000 0.249 395 V C 2.379 178.464 176.094 -0.015 0.000 1.056 395 V CA 1.600 63.902 62.300 0.003 0.000 1.022 395 V CB -0.444 31.395 31.823 0.025 0.000 0.641 395 V HN 0.346 nan 8.190 nan 0.000 0.445 396 M N 0.917 120.580 119.600 0.105 0.000 2.108 396 M HA -0.195 4.275 4.480 -0.017 0.000 0.257 396 M C 2.577 178.878 176.300 0.002 0.000 1.071 396 M CA 2.537 57.879 55.300 0.071 0.000 1.093 396 M CB -1.643 31.003 32.600 0.077 0.000 1.345 396 M HN 0.703 nan 8.290 nan 0.000 0.403 397 S N -0.073 115.629 115.700 0.004 0.000 2.399 397 S HA -0.134 4.326 4.470 -0.017 0.000 0.231 397 S C 1.870 176.455 174.600 -0.025 0.000 1.022 397 S CA 0.982 59.180 58.200 -0.004 0.000 0.983 397 S CB -0.420 62.783 63.200 0.004 0.000 0.803 397 S HN 0.558 nan 8.310 nan 0.000 0.480 398 R N 0.562 121.025 120.500 -0.062 0.000 2.317 398 R HA 0.256 4.586 4.340 -0.017 0.000 0.208 398 R C 0.560 176.762 176.300 -0.163 0.000 0.914 398 R CA 0.016 56.063 56.100 -0.089 0.000 1.060 398 R CB 0.027 30.269 30.300 -0.096 0.000 1.015 398 R HN 0.333 nan 8.270 nan 0.000 0.498 399 R N 1.504 121.878 120.500 -0.210 0.000 4.164 399 R HA 0.024 4.354 4.340 -0.017 0.000 0.195 399 R C 0.396 176.737 176.300 0.068 0.000 1.712 399 R CA 0.212 56.148 56.100 -0.274 0.000 1.457 399 R CB 0.082 30.147 30.300 -0.392 0.000 1.387 399 R HN 0.133 nan 8.270 nan 0.000 0.785 400 T N -3.121 111.487 114.554 0.089 0.000 3.134 400 T HA 0.167 4.507 4.350 -0.017 0.000 0.260 400 T C 1.183 175.933 174.700 0.084 0.000 1.027 400 T CA -0.463 61.682 62.100 0.076 0.000 0.913 400 T CB 0.281 69.174 68.868 0.042 0.000 1.046 400 T HN 0.024 nan 8.240 nan 0.000 0.553 401 K N 0.741 121.212 120.400 0.118 0.000 2.284 401 K HA 0.418 4.728 4.320 -0.017 0.000 0.198 401 K C 0.562 177.152 176.600 -0.015 0.000 1.048 401 K CA 0.237 56.529 56.287 0.009 0.000 0.987 401 K CB 0.458 32.869 32.500 -0.148 0.000 0.800 401 K HN 0.408 nan 8.250 nan 0.000 0.486 402 V N 0.545 120.465 119.914 0.010 0.000 3.204 402 V HA 0.255 4.365 4.120 -0.017 0.000 0.298 402 V C -1.486 174.639 176.094 0.051 0.000 1.328 402 V CA -1.139 61.159 62.300 -0.002 0.000 1.035 402 V CB 2.326 34.105 31.823 -0.073 0.000 1.095 402 V HN 0.022 nan 8.190 nan 0.000 0.442 403 K N 2.781 123.205 120.400 0.041 0.000 2.382 403 K HA 0.216 4.526 4.320 -0.017 0.000 0.275 403 K C 0.779 177.422 176.600 0.073 0.000 1.009 403 K CA -0.249 56.070 56.287 0.053 0.000 0.970 403 K CB 0.622 33.144 32.500 0.037 0.000 0.934 403 K HN 0.634 nan 8.250 nan 0.000 0.479 404 E N 2.645 122.898 120.200 0.088 0.000 2.110 404 E HA -0.205 4.135 4.350 -0.017 0.000 0.193 404 E C 1.390 178.037 176.600 0.079 0.000 0.988 404 E CA 1.557 58.020 56.400 0.106 0.000 0.804 404 E CB 0.119 29.880 29.700 0.103 0.000 0.745 404 E HN 0.538 nan 8.360 nan 0.000 0.458 405 E N 0.872 121.107 120.200 0.057 0.000 2.085 405 E HA -0.188 4.152 4.350 -0.017 0.000 0.194 405 E C 2.015 178.639 176.600 0.040 0.000 0.994 405 E CA 0.782 57.208 56.400 0.044 0.000 0.801 405 E CB -0.279 29.441 29.700 0.033 0.000 0.743 405 E HN 0.084 nan 8.360 nan 0.000 0.453 406 L N 0.192 121.437 121.223 0.036 0.000 2.072 406 L HA -0.017 4.313 4.340 -0.017 0.000 0.205 406 L C 2.032 178.917 176.870 0.025 0.000 1.079 406 L CA 1.209 56.064 54.840 0.025 0.000 0.752 406 L CB -0.531 41.538 42.059 0.016 0.000 0.906 406 L HN 0.184 nan 8.230 nan 0.000 0.436 407 L N -0.023 121.220 121.223 0.034 0.000 1.989 407 L HA -0.219 4.111 4.340 -0.017 0.000 0.211 407 L C 2.794 179.693 176.870 0.048 0.000 1.071 407 L CA 2.220 57.081 54.840 0.036 0.000 0.749 407 L CB -0.757 41.340 42.059 0.063 0.000 0.890 407 L HN 0.401 nan 8.230 nan 0.000 0.431 408 R N -0.257 120.281 120.500 0.063 0.000 2.070 408 R HA -0.262 4.068 4.340 -0.017 0.000 0.232 408 R C 2.315 178.641 176.300 0.044 0.000 1.138 408 R CA 1.934 58.072 56.100 0.062 0.000 0.936 408 R CB -0.582 29.760 30.300 0.069 0.000 0.839 408 R HN 0.641 nan 8.270 nan 0.000 0.429 409 E N -0.250 119.972 120.200 0.037 0.000 2.108 409 E HA -0.228 4.112 4.350 -0.017 0.000 0.203 409 E C 1.530 178.145 176.600 0.025 0.000 1.022 409 E CA 2.505 58.922 56.400 0.028 0.000 0.823 409 E CB -0.283 29.430 29.700 0.023 0.000 0.744 409 E HN 0.415 nan 8.360 nan 0.000 0.456 410 T N 0.571 115.139 114.554 0.023 0.000 2.867 410 T HA -0.062 4.278 4.350 -0.017 0.000 0.268 410 T C 1.860 176.575 174.700 0.024 0.000 1.057 410 T CA 1.366 63.477 62.100 0.019 0.000 1.136 410 T CB -0.160 68.716 68.868 0.013 0.000 0.874 410 T HN 0.216 nan 8.240 nan 0.000 0.466 411 I N 1.246 121.832 120.570 0.027 0.000 2.406 411 I HA -0.098 4.062 4.170 -0.017 0.000 0.249 411 I C 2.365 178.498 176.117 0.025 0.000 1.122 411 I CA 0.643 61.958 61.300 0.024 0.000 1.431 411 I CB -0.283 37.727 38.000 0.016 0.000 1.087 411 I HN 0.123 nan 8.210 nan 0.000 0.424 412 N N 1.361 120.078 118.700 0.028 0.000 2.080 412 N HA -0.118 4.612 4.740 -0.017 0.000 0.189 412 N C 1.991 177.515 175.510 0.023 0.000 1.036 412 N CA 1.671 54.737 53.050 0.027 0.000 0.846 412 N CB -0.945 37.559 38.487 0.028 0.000 1.015 412 N HN 0.375 nan 8.380 nan 0.000 0.423 413 G N 1.792 110.604 108.800 0.021 0.000 2.574 413 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.220 413 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.220 413 G C 1.688 176.600 174.900 0.019 0.000 1.173 413 G CA 0.852 45.962 45.100 0.017 0.000 0.772 413 G HN 0.262 nan 8.290 nan 0.000 0.585 414 L N 0.228 121.465 121.223 0.023 0.000 2.056 414 L HA -0.046 4.285 4.340 -0.017 0.000 0.207 414 L C 2.821 179.709 176.870 0.029 0.000 1.078 414 L CA 0.860 55.717 54.840 0.028 0.000 0.749 414 L CB -0.385 41.700 42.059 0.043 0.000 0.901 414 L HN 0.156 nan 8.230 nan 0.000 0.433 415 N N 0.195 118.912 118.700 0.028 0.000 2.084 415 N HA -0.207 4.523 4.740 -0.017 0.000 0.190 415 N C 1.859 177.383 175.510 0.023 0.000 1.030 415 N CA 1.197 54.263 53.050 0.026 0.000 0.849 415 N CB -0.155 38.346 38.487 0.023 0.000 1.012 415 N HN 0.128 nan 8.380 nan 0.000 0.423 416 K N 1.732 122.144 120.400 0.020 0.000 2.097 416 K HA -0.034 4.276 4.320 -0.017 0.000 0.205 416 K C 1.962 178.571 176.600 0.015 0.000 1.050 416 K CA 1.198 57.496 56.287 0.017 0.000 0.938 416 K CB -0.225 32.284 32.500 0.016 0.000 0.718 416 K HN 0.232 nan 8.250 nan 0.000 0.442 417 Q N -0.082 119.726 119.800 0.014 0.000 2.020 417 Q HA -0.089 4.241 4.340 -0.017 0.000 0.202 417 Q C 1.699 177.706 176.000 0.012 0.000 0.982 417 Q CA 1.750 57.559 55.803 0.011 0.000 0.838 417 Q CB -0.078 28.665 28.738 0.009 0.000 0.899 417 Q HN 0.249 nan 8.270 nan 0.000 0.423 418 R N 0.006 120.515 120.500 0.016 0.000 2.320 418 R HA 0.012 4.342 4.340 -0.017 0.000 0.211 418 R C 1.318 177.630 176.300 0.020 0.000 0.931 418 R CA 0.257 56.368 56.100 0.018 0.000 1.071 418 R CB 0.231 30.545 30.300 0.024 0.000 1.025 418 R HN 0.270 nan 8.270 nan 0.000 0.495 419 Q N -0.189 119.623 119.800 0.019 0.000 2.350 419 Q HA 0.202 4.532 4.340 -0.017 0.000 0.225 419 Q C 1.617 177.626 176.000 0.015 0.000 0.878 419 Q CA -0.116 55.699 55.803 0.019 0.000 0.935 419 Q CB 0.547 29.297 28.738 0.021 0.000 1.099 419 Q HN 0.270 nan 8.270 nan 0.000 0.527 420 L N 0.584 121.815 121.223 0.012 0.000 2.103 420 L HA -0.242 4.088 4.340 -0.017 0.000 0.215 420 L C 1.693 178.569 176.870 0.009 0.000 1.080 420 L CA 1.699 56.544 54.840 0.010 0.000 0.764 420 L CB -0.525 41.538 42.059 0.007 0.000 0.890 420 L HN 0.255 nan 8.230 nan 0.000 0.435 421 S N -1.484 114.221 115.700 0.009 0.000 2.614 421 S HA 0.331 4.791 4.470 -0.017 0.000 0.230 421 S C 0.474 175.080 174.600 0.011 0.000 0.952 421 S CA -0.366 57.839 58.200 0.008 0.000 0.949 421 S CB -0.219 62.985 63.200 0.007 0.000 0.786 421 S HN 0.172 nan 8.310 nan 0.000 0.478 422 L N 1.612 122.843 121.223 0.013 0.000 2.400 422 L HA 0.531 4.861 4.340 -0.017 0.000 0.264 422 L C 0.988 177.865 176.870 0.012 0.000 1.061 422 L CA -0.842 54.007 54.840 0.015 0.000 0.799 422 L CB 1.191 43.261 42.059 0.019 0.000 1.240 422 L HN 0.307 nan 8.230 nan 0.000 0.461 423 S N -0.815 114.892 115.700 0.012 0.000 2.634 423 S HA 0.031 4.491 4.470 -0.017 0.000 0.261 423 S C 0.828 175.434 174.600 0.010 0.000 1.271 423 S CA -0.075 58.130 58.200 0.010 0.000 0.985 423 S CB 1.183 64.389 63.200 0.009 0.000 0.968 423 S HN 0.754 nan 8.310 nan 0.000 0.568 424 E N 0.387 120.592 120.200 0.009 0.000 2.072 424 E HA -0.132 4.208 4.350 -0.017 0.000 0.190 424 E C 2.022 178.628 176.600 0.009 0.000 0.982 424 E CA 1.483 57.889 56.400 0.009 0.000 0.803 424 E CB -0.318 29.387 29.700 0.007 0.000 0.755 424 E HN 0.820 nan 8.360 nan 0.000 0.453 425 S N 0.065 115.770 115.700 0.008 0.000 2.388 425 S HA -0.095 4.365 4.470 -0.017 0.000 0.223 425 S C 2.057 176.662 174.600 0.008 0.000 1.034 425 S CA 0.649 58.854 58.200 0.008 0.000 0.963 425 S CB -0.248 62.956 63.200 0.007 0.000 0.827 425 S HN 0.134 nan 8.310 nan 0.000 0.481 426 R N 1.962 122.467 120.500 0.009 0.000 2.112 426 R HA -0.004 4.326 4.340 -0.017 0.000 0.242 426 R C 2.529 178.836 176.300 0.012 0.000 1.137 426 R CA 1.916 58.022 56.100 0.010 0.000 0.944 426 R CB -0.639 29.669 30.300 0.012 0.000 0.857 426 R HN 0.416 nan 8.270 nan 0.000 0.435 427 R N 0.140 120.648 120.500 0.014 0.000 2.127 427 R HA -0.140 4.190 4.340 -0.017 0.000 0.238 427 R C 2.269 178.578 176.300 0.015 0.000 1.134 427 R CA 1.611 57.720 56.100 0.016 0.000 0.975 427 R CB -0.278 30.031 30.300 0.015 0.000 0.865 427 R HN 0.319 nan 8.270 nan 0.000 0.447 428 K N 1.093 121.501 120.400 0.012 0.000 2.103 428 K HA -0.163 4.147 4.320 -0.017 0.000 0.204 428 K C 1.898 178.506 176.600 0.012 0.000 1.052 428 K CA 1.167 57.462 56.287 0.012 0.000 0.945 428 K CB 0.078 32.585 32.500 0.011 0.000 0.722 428 K HN 0.113 nan 8.250 nan 0.000 0.443 429 E N 0.859 121.064 120.200 0.009 0.000 2.058 429 E HA -0.206 4.134 4.350 -0.017 0.000 0.194 429 E C 2.092 178.695 176.600 0.004 0.000 0.997 429 E CA 1.130 57.533 56.400 0.005 0.000 0.801 429 E CB -0.059 29.639 29.700 -0.005 0.000 0.746 429 E HN 0.296 nan 8.360 nan 0.000 0.450 430 L N 0.469 121.698 121.223 0.009 0.000 2.012 430 L HA -0.238 4.092 4.340 -0.017 0.000 0.210 430 L C 2.664 179.552 176.870 0.030 0.000 1.073 430 L CA 1.060 55.913 54.840 0.023 0.000 0.748 430 L CB -0.387 41.690 42.059 0.029 0.000 0.891 430 L HN 0.289 nan 8.230 nan 0.000 0.431 431 L N -0.941 120.296 121.223 0.023 0.000 2.156 431 L HA -0.201 4.129 4.340 -0.017 0.000 0.208 431 L C 2.666 179.549 176.870 0.022 0.000 1.095 431 L CA 1.019 55.873 54.840 0.022 0.000 0.770 431 L CB -0.248 41.822 42.059 0.018 0.000 0.914 431 L HN 0.342 nan 8.230 nan 0.000 0.439 432 Q N -0.607 119.207 119.800 0.023 0.000 2.119 432 Q HA -0.186 4.144 4.340 -0.017 0.000 0.201 432 Q C 2.284 178.308 176.000 0.039 0.000 0.972 432 Q CA 1.277 57.096 55.803 0.026 0.000 0.847 432 Q CB 0.009 28.762 28.738 0.025 0.000 0.903 432 Q HN 0.438 nan 8.270 nan 0.000 0.433 433 R N 0.002 120.532 120.500 0.050 0.000 2.062 433 R HA -0.072 4.258 4.340 -0.017 0.000 0.229 433 R C 2.116 178.467 176.300 0.085 0.000 1.128 433 R CA 0.839 56.993 56.100 0.090 0.000 0.960 433 R CB -0.294 30.065 30.300 0.098 0.000 0.855 433 R HN 0.136 nan 8.270 nan 0.000 0.432 434 I N 1.308 121.913 120.570 0.058 0.000 2.399 434 I HA -0.270 3.890 4.170 -0.017 0.000 0.254 434 I C 1.763 177.861 176.117 -0.031 0.000 1.146 434 I CA 1.179 62.490 61.300 0.018 0.000 1.412 434 I CB -0.113 37.899 38.000 0.021 0.000 1.076 434 I HN 0.174 nan 8.210 nan 0.000 0.432 435 I N -0.882 119.682 120.570 -0.010 0.000 2.226 435 I HA -0.233 3.927 4.170 -0.017 0.000 0.245 435 I C 2.557 178.645 176.117 -0.048 0.000 1.100 435 I CA 1.118 62.403 61.300 -0.025 0.000 1.374 435 I CB -1.151 36.847 38.000 -0.003 0.000 1.057 435 I HN 0.051 nan 8.210 nan 0.000 0.413 436 V N 1.121 121.024 119.914 -0.018 0.000 2.255 436 V HA -0.272 3.838 4.120 -0.017 0.000 0.247 436 V C 2.499 178.538 176.094 -0.092 0.000 1.051 436 V CA 1.781 64.073 62.300 -0.013 0.000 1.018 436 V CB -0.653 31.205 31.823 0.058 0.000 0.641 436 V HN 0.417 nan 8.190 nan 0.000 0.445 437 E N -0.051 120.062 120.200 -0.145 0.000 2.048 437 E HA -0.270 4.070 4.350 -0.017 0.000 0.202 437 E C 2.258 178.267 176.600 -0.984 0.000 1.021 437 E CA 1.698 57.804 56.400 -0.489 0.000 0.825 437 E CB -0.352 29.080 29.700 -0.448 0.000 0.756 437 E HN 0.481 nan 8.360 nan 0.000 0.454 438 L N 0.797 121.629 121.223 -0.652 0.000 2.127 438 L HA -0.191 4.139 4.340 -0.017 0.000 0.211 438 L C 2.533 179.287 176.870 -0.194 0.000 1.089 438 L CA 0.693 55.280 54.840 -0.423 0.000 0.757 438 L CB -0.326 41.648 42.059 -0.141 0.000 0.899 438 L HN 0.056 nan 8.230 nan 0.000 0.434 439 V N -0.284 119.544 119.914 -0.144 0.000 2.358 439 V HA -0.278 3.832 4.120 -0.017 0.000 0.246 439 V C 2.446 178.539 176.094 -0.001 0.000 1.047 439 V CA 1.886 64.158 62.300 -0.048 0.000 1.035 439 V CB -0.389 31.414 31.823 -0.032 0.000 0.658 439 V HN 0.511 nan 8.190 nan 0.000 0.452 440 E N -0.003 120.181 120.200 -0.027 0.000 2.077 440 E HA -0.221 4.119 4.350 -0.017 0.000 0.193 440 E C 2.139 178.923 176.600 0.306 0.000 0.989 440 E CA 1.477 57.938 56.400 0.102 0.000 0.800 440 E CB -0.112 29.649 29.700 0.103 0.000 0.746 440 E HN 0.523 nan 8.360 nan 0.000 0.452 441 F N 1.122 121.160 119.950 0.146 0.000 2.269 441 F HA -0.110 4.406 4.527 -0.017 0.000 0.301 441 F C 2.275 178.150 175.800 0.126 0.000 1.082 441 F CA 0.725 58.848 58.000 0.205 0.000 1.360 441 F CB -0.715 38.401 39.000 0.193 0.000 1.041 441 F HN 0.200 nan 8.300 nan 0.000 0.512 442 I N -3.183 117.525 120.570 0.229 0.000 3.810 442 I HA 0.217 4.377 4.170 -0.017 0.000 0.322 442 I C 0.144 176.315 176.117 0.089 0.000 1.288 442 I CA 0.288 61.654 61.300 0.110 0.000 1.143 442 I CB -0.397 37.623 38.000 0.034 0.000 1.012 442 I HN -0.164 nan 8.210 nan 0.000 0.423 443 S N 3.418 119.195 115.700 0.127 0.000 2.256 443 S HA 0.373 4.833 4.470 -0.017 0.000 0.210 443 S C -2.296 172.341 174.600 0.063 0.000 1.329 443 S CA -0.904 57.337 58.200 0.068 0.000 1.267 443 S CB -0.127 63.108 63.200 0.058 0.000 1.086 443 S HN 0.281 nan 8.310 nan 0.000 0.468 444 P HA 0.084 nan 4.420 nan 0.000 0.262 444 P C 0.002 177.259 177.300 -0.071 0.000 1.182 444 P CA 0.004 63.016 63.100 -0.147 0.000 0.761 444 P CB 0.643 31.988 31.700 -0.592 0.000 0.795 445 K N 1.664 122.056 120.400 -0.014 0.000 2.149 445 K HA 0.223 4.533 4.320 -0.017 0.000 0.245 445 K C 0.229 176.853 176.600 0.039 0.000 1.024 445 K CA -0.288 56.022 56.287 0.040 0.000 0.899 445 K CB 0.275 32.838 32.500 0.104 0.000 1.038 445 K HN 0.499 nan 8.250 nan 0.000 0.496 446 T N 1.239 115.856 114.554 0.105 0.000 2.727 446 T HA 0.340 4.680 4.350 -0.017 0.000 0.298 446 T C -2.092 172.746 174.700 0.230 0.000 0.942 446 T CA -1.708 60.455 62.100 0.105 0.000 0.997 446 T CB 0.791 69.703 68.868 0.073 0.000 0.917 446 T HN 0.374 nan 8.240 nan 0.000 0.487 454 H N 1.264 120.446 119.070 0.186 0.000 2.568 454 H HA -0.053 4.493 4.556 -0.017 0.000 0.299 454 H C 0.260 175.695 175.328 0.179 0.000 1.033 454 H CA 1.376 57.571 56.048 0.245 0.000 1.148 454 H CB 0.070 29.989 29.762 0.262 0.000 1.446 454 H HN 0.429 nan 8.280 nan 0.000 0.638 455 H N 1.472 120.665 119.070 0.204 0.000 3.325 455 H HA -0.033 4.513 4.556 -0.017 0.000 0.242 455 H C 0.036 175.157 175.328 -0.345 0.000 1.117 455 H CA 0.116 56.164 56.048 -0.000 0.000 1.470 455 H CB -0.278 29.591 29.762 0.178 0.000 1.573 455 H HN 0.482 nan 8.280 nan 0.000 0.501 456 H N 3.825 122.575 119.070 -0.532 0.000 2.539 456 H HA 0.113 4.659 4.556 -0.017 0.000 0.293 456 H C 0.073 175.149 175.328 -0.420 0.000 1.156 456 H CA -0.019 55.797 56.048 -0.385 0.000 1.012 456 H CB 0.371 29.905 29.762 -0.378 0.000 1.600 456 H HN 0.750 nan 8.280 nan 0.000 0.538 457 H N -1.585 117.469 119.070 -0.027 0.000 4.047 457 H HA 0.298 4.844 4.556 -0.017 0.000 0.380 457 H C 0.127 175.462 175.328 0.012 0.000 1.508 457 H CA -0.681 55.274 56.048 -0.155 0.000 1.245 457 H CB 1.342 30.798 29.762 -0.510 0.000 0.942 457 H HN 0.194 nan 8.280 nan 0.000 0.775 458 H N 0.000 119.074 119.070 0.006 0.000 2.539 458 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 458 H CA 0.000 56.158 56.048 0.184 0.000 1.023 458 H CB 0.000 29.994 29.762 0.386 0.000 1.292 458 H HN 0.000 nan 8.280 nan 0.000 0.496