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 2v7e_1_B DATA FIRST_RESID 155 DATA SEQUENCE GYLSQQQNMM QDYVRTGTYQ RAILQNHTDF KDKIVLDVGC GSGILSFFAA DATA SEQUENCE QAGARKIYAV EASTMAQHAE VLVKSNNLTD RIVVIPGKVE EVSLPEQVDI DATA SEQUENCE IISEPMGYML FNERMLESYL HAKKYLKPSG NMFPTIGDVH LAPFTDEQLY DATA SEQUENCE MEQFTKANFW YQPSFHGVDL SALRGAAVDE YFRQPVVDTF DIRILMAKSV DATA SEQUENCE KYTVNFLEAK EGDLHRIEIP FKFHMLHSGL VHGLAFWFDV AFIGSIMTVW DATA SEQUENCE LSTAPTEPLT HWYQVRCLFQ SPLFAKAGDT LSGTCLLIAN KRQSYDISIV DATA SEQUENCE AQVDQTGSKS SNLLDLKNPF FR 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 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 155 G C 0.000 174.833 174.900 -0.112 0.000 0.946 155 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 156 Y N 0.202 120.546 120.300 0.073 0.000 2.307 156 Y HA 0.426 4.976 4.550 -0.000 0.000 0.324 156 Y C 1.817 177.734 175.900 0.029 0.000 1.238 156 Y CA -0.645 57.492 58.100 0.061 0.000 1.280 156 Y CB 1.432 39.904 38.460 0.019 0.000 1.248 156 Y HN 0.150 nan 8.280 nan 0.000 0.508 157 L N 0.565 121.885 121.223 0.161 0.000 2.201 157 L HA -0.172 4.169 4.340 0.001 0.000 0.212 157 L C 2.440 179.315 176.870 0.009 0.000 1.105 157 L CA 1.316 56.145 54.840 -0.019 0.000 0.775 157 L CB -0.402 41.589 42.059 -0.114 0.000 0.913 157 L HN 0.740 nan 8.230 nan 0.000 0.440 158 S N -0.291 115.436 115.700 0.044 0.000 2.365 158 S HA -0.324 4.147 4.470 0.001 0.000 0.225 158 S C 2.028 176.633 174.600 0.008 0.000 1.039 158 S CA 2.020 60.220 58.200 0.001 0.000 1.033 158 S CB -0.153 63.021 63.200 -0.042 0.000 0.887 158 S HN 0.519 nan 8.310 nan 0.000 0.447 159 Q N 0.215 120.048 119.800 0.056 0.000 2.020 159 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 159 Q C 2.425 178.432 176.000 0.013 0.000 0.982 159 Q CA 1.861 57.685 55.803 0.035 0.000 0.838 159 Q CB -0.417 28.370 28.738 0.082 0.000 0.899 159 Q HN 0.744 nan 8.270 nan 0.000 0.423 160 Q N 0.004 119.818 119.800 0.023 0.000 2.135 160 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 160 Q C 2.145 178.140 176.000 -0.008 0.000 0.981 160 Q CA 1.873 57.679 55.803 0.004 0.000 0.856 160 Q CB -0.051 28.684 28.738 -0.005 0.000 0.902 160 Q HN 0.502 nan 8.270 nan 0.000 0.425 161 Q N -0.153 119.640 119.800 -0.013 0.000 2.050 161 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 161 Q C 1.731 177.738 176.000 0.012 0.000 0.980 161 Q CA 1.569 57.367 55.803 -0.009 0.000 0.840 161 Q CB -0.001 28.726 28.738 -0.018 0.000 0.898 161 Q HN 0.454 nan 8.270 nan 0.000 0.424 162 N N 0.181 118.883 118.700 0.004 0.000 2.094 162 N HA -0.194 4.547 4.740 0.001 0.000 0.191 162 N C 1.749 177.322 175.510 0.104 0.000 1.023 162 N CA 1.701 54.762 53.050 0.018 0.000 0.857 162 N CB -0.278 38.159 38.487 -0.085 0.000 1.013 162 N HN 0.368 nan 8.380 nan 0.000 0.426 163 M N 0.075 119.702 119.600 0.045 0.000 2.175 163 M HA -0.016 4.465 4.480 0.001 0.000 0.264 163 M C 2.114 178.426 176.300 0.019 0.000 1.063 163 M CA 1.228 56.547 55.300 0.030 0.000 1.119 163 M CB -0.142 32.445 32.600 -0.021 0.000 1.377 163 M HN 0.070 nan 8.290 nan 0.000 0.415 164 M N -0.522 119.091 119.600 0.022 0.000 2.159 164 M HA -0.209 4.272 4.480 0.001 0.000 0.263 164 M C 2.102 178.433 176.300 0.050 0.000 1.063 164 M CA 1.317 56.635 55.300 0.030 0.000 1.110 164 M CB -0.385 32.225 32.600 0.017 0.000 1.374 164 M HN 0.196 nan 8.290 nan 0.000 0.411 165 Q N 0.228 120.067 119.800 0.064 0.000 2.226 165 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 165 Q C 0.446 176.469 176.000 0.037 0.000 0.975 165 Q CA 0.854 56.704 55.803 0.078 0.000 0.866 165 Q CB -0.747 28.058 28.738 0.111 0.000 0.915 165 Q HN 0.422 nan 8.270 nan 0.000 0.440 166 D N 0.212 120.571 120.400 -0.068 0.000 2.385 166 D HA -0.095 4.546 4.640 0.001 0.000 0.260 166 D C 0.587 176.853 176.300 -0.057 0.000 1.326 166 D CA -0.003 53.838 54.000 -0.266 0.000 1.023 166 D CB -0.027 40.471 40.800 -0.505 0.000 1.083 166 D HN 0.123 nan 8.370 nan 0.000 0.517 167 Y N 3.657 123.894 120.300 -0.104 0.000 2.274 167 Y HA -0.224 4.327 4.550 0.001 0.000 0.290 167 Y C 1.866 177.758 175.900 -0.014 0.000 1.145 167 Y CA 1.267 59.343 58.100 -0.042 0.000 1.203 167 Y CB 0.179 38.612 38.460 -0.044 0.000 0.984 167 Y HN 0.287 nan 8.280 nan 0.000 0.533 168 V N 0.798 120.722 119.914 0.016 0.000 2.358 168 V HA -0.278 3.842 4.120 0.001 0.000 0.246 168 V C 2.535 178.652 176.094 0.039 0.000 1.047 168 V CA 2.200 64.503 62.300 0.006 0.000 1.035 168 V CB -0.777 31.072 31.823 0.042 0.000 0.658 168 V HN 0.332 nan 8.190 nan 0.000 0.452 169 R N 0.391 120.951 120.500 0.099 0.000 2.075 169 R HA -0.170 4.171 4.340 0.001 0.000 0.230 169 R C 2.386 178.828 176.300 0.237 0.000 1.140 169 R CA 2.388 58.651 56.100 0.271 0.000 0.928 169 R CB -0.709 29.700 30.300 0.182 0.000 0.834 169 R HN 0.535 nan 8.270 nan 0.000 0.429 170 T N -0.281 114.316 114.554 0.071 0.000 2.777 170 T HA -0.056 4.295 4.350 0.001 0.000 0.266 170 T C 1.788 176.440 174.700 -0.081 0.000 1.040 170 T CA 1.231 63.380 62.100 0.082 0.000 1.141 170 T CB -0.574 68.337 68.868 0.071 0.000 0.868 170 T HN 0.580 nan 8.240 nan 0.000 0.444 171 G N 1.423 110.003 108.800 -0.366 0.000 2.421 171 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 171 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 171 G C 1.724 176.416 174.900 -0.346 0.000 1.171 171 G CA 1.404 46.162 45.100 -0.571 0.000 0.775 171 G HN 0.463 nan 8.290 nan 0.000 0.543 172 T N 0.069 114.497 114.554 -0.210 0.000 2.821 172 T HA -0.105 4.246 4.350 0.001 0.000 0.267 172 T C 2.070 176.564 174.700 -0.342 0.000 1.046 172 T CA 1.144 63.134 62.100 -0.184 0.000 1.139 172 T CB -0.338 68.500 68.868 -0.050 0.000 0.871 172 T HN 0.310 nan 8.240 nan 0.000 0.454 173 Y N 1.490 121.609 120.300 -0.302 0.000 2.128 173 Y HA -0.192 4.360 4.550 0.002 0.000 0.284 173 Y C 2.933 178.573 175.900 -0.433 0.000 1.154 173 Y CA 1.654 59.533 58.100 -0.368 0.000 1.149 173 Y CB -0.274 38.189 38.460 0.004 0.000 0.976 173 Y HN 0.203 nan 8.280 nan 0.000 0.505 174 Q N 0.220 119.733 119.800 -0.478 0.000 2.050 174 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 174 Q C 2.415 178.110 176.000 -0.507 0.000 0.980 174 Q CA 1.558 56.786 55.803 -0.957 0.000 0.840 174 Q CB -0.177 27.683 28.738 -1.462 0.000 0.898 174 Q HN 0.369 nan 8.270 nan 0.000 0.424 175 R N -0.427 119.844 120.500 -0.381 0.000 2.103 175 R HA -0.187 4.154 4.340 0.001 0.000 0.242 175 R C 2.142 178.327 176.300 -0.191 0.000 1.142 175 R CA 1.491 57.447 56.100 -0.241 0.000 0.960 175 R CB -0.294 29.890 30.300 -0.193 0.000 0.858 175 R HN 0.368 nan 8.270 nan 0.000 0.439 176 A N 0.062 122.713 122.820 -0.282 0.000 1.968 176 A HA -0.071 4.250 4.320 0.001 0.000 0.217 176 A C 2.012 179.662 177.584 0.111 0.000 1.169 176 A CA 1.033 52.949 52.037 -0.202 0.000 0.638 176 A CB -0.212 18.342 19.000 -0.743 0.000 0.812 176 A HN 0.289 nan 8.150 nan 0.000 0.446 177 I N -0.651 119.899 120.570 -0.033 0.000 2.400 177 I HA -0.119 4.051 4.170 0.001 0.000 0.248 177 I C 2.194 178.219 176.117 -0.154 0.000 1.109 177 I CA 0.676 61.892 61.300 -0.141 0.000 1.425 177 I CB -0.156 37.594 38.000 -0.417 0.000 1.094 177 I HN 0.240 nan 8.210 nan 0.000 0.425 178 L N -0.149 120.998 121.223 -0.127 0.000 2.072 178 L HA -0.146 4.195 4.340 0.001 0.000 0.205 178 L C 2.429 179.328 176.870 0.049 0.000 1.079 178 L CA 1.233 56.042 54.840 -0.050 0.000 0.752 178 L CB -0.567 41.438 42.059 -0.089 0.000 0.906 178 L HN 0.254 nan 8.230 nan 0.000 0.436 179 Q N -0.057 119.768 119.800 0.042 0.000 2.297 179 Q HA -0.046 4.294 4.340 0.001 0.000 0.204 179 Q C 0.514 176.604 176.000 0.150 0.000 0.962 179 Q CA 0.653 56.501 55.803 0.076 0.000 0.879 179 Q CB 0.150 28.915 28.738 0.045 0.000 0.947 179 Q HN 0.422 nan 8.270 nan 0.000 0.462 180 N N 0.449 119.279 118.700 0.216 0.000 2.920 180 N HA -0.034 4.707 4.740 0.001 0.000 0.310 180 N C 0.518 176.219 175.510 0.317 0.000 1.384 180 N CA 0.067 53.285 53.050 0.280 0.000 1.083 180 N CB 0.216 38.944 38.487 0.403 0.000 1.389 180 N HN 0.348 nan 8.380 nan 0.000 0.521 181 H N 1.401 120.570 119.070 0.166 0.000 2.353 181 H HA -0.143 4.413 4.556 0.001 0.000 0.298 181 H C 1.307 176.732 175.328 0.162 0.000 1.103 181 H CA 2.209 58.350 56.048 0.156 0.000 1.293 181 H CB 0.231 30.042 29.762 0.082 0.000 1.372 181 H HN 0.267 nan 8.280 nan 0.000 0.501 182 T N -1.670 112.859 114.554 -0.042 0.000 2.977 182 T HA -0.097 4.253 4.350 0.001 0.000 0.271 182 T C 1.428 176.046 174.700 -0.137 0.000 1.105 182 T CA 1.236 63.255 62.100 -0.136 0.000 1.116 182 T CB -0.181 68.707 68.868 0.033 0.000 0.878 182 T HN 0.331 nan 8.240 nan 0.000 0.509 183 D N -0.288 120.047 120.400 -0.108 0.000 2.355 183 D HA 0.135 4.776 4.640 0.001 0.000 0.218 183 D C 0.661 176.619 176.300 -0.570 0.000 1.004 183 D CA 0.617 54.424 54.000 -0.323 0.000 0.880 183 D CB 0.092 40.642 40.800 -0.416 0.000 0.911 183 D HN 0.505 nan 8.370 nan 0.000 0.528 184 F N 0.175 120.004 119.950 -0.201 0.000 2.747 184 F HA 0.147 4.675 4.527 0.002 0.000 0.305 184 F C 0.844 176.543 175.800 -0.168 0.000 1.065 184 F CA -0.570 57.332 58.000 -0.165 0.000 1.230 184 F CB 0.423 39.349 39.000 -0.123 0.000 1.027 184 F HN -0.381 nan 8.300 nan 0.000 0.607 185 K N 2.190 122.516 120.400 -0.123 0.000 2.405 185 K HA -0.075 4.246 4.320 0.001 0.000 0.276 185 K C 0.157 176.716 176.600 -0.068 0.000 1.099 185 K CA 0.687 56.881 56.287 -0.156 0.000 1.120 185 K CB -0.717 31.557 32.500 -0.376 0.000 0.877 185 K HN 0.221 nan 8.250 nan 0.000 0.472 186 D N 2.288 122.677 120.400 -0.017 0.000 2.983 186 D HA -0.203 4.438 4.640 0.001 0.000 0.225 186 D C -0.529 175.759 176.300 -0.020 0.000 1.174 186 D CA 1.039 55.033 54.000 -0.010 0.000 0.831 186 D CB -0.161 40.634 40.800 -0.007 0.000 1.104 186 D HN 0.517 nan 8.370 nan 0.000 0.421 187 K N 0.008 120.391 120.400 -0.027 0.000 2.106 187 K HA 0.571 4.892 4.320 0.001 0.000 0.246 187 K C 0.542 177.135 176.600 -0.013 0.000 0.987 187 K CA -0.778 55.482 56.287 -0.045 0.000 0.904 187 K CB 1.119 33.547 32.500 -0.118 0.000 1.071 187 K HN -0.040 nan 8.250 nan 0.000 0.453 188 I N 1.255 121.823 120.570 -0.003 0.000 2.315 188 I HA 0.160 4.331 4.170 0.001 0.000 0.291 188 I C -0.211 175.938 176.117 0.052 0.000 1.006 188 I CA -0.589 60.738 61.300 0.044 0.000 1.265 188 I CB 1.317 39.378 38.000 0.101 0.000 1.387 188 I HN 0.085 nan 8.210 nan 0.000 0.475 189 V N 6.419 126.383 119.914 0.082 0.000 2.715 189 V HA 0.540 4.661 4.120 0.001 0.000 0.310 189 V C -0.558 175.627 176.094 0.152 0.000 1.054 189 V CA -0.880 61.481 62.300 0.101 0.000 0.928 189 V CB 2.085 33.999 31.823 0.152 0.000 1.007 189 V HN 0.504 nan 8.190 nan 0.000 0.437 190 L N 2.517 123.828 121.223 0.147 0.000 2.333 190 L HA 0.700 5.041 4.340 0.001 0.000 0.280 190 L C -0.828 176.137 176.870 0.158 0.000 1.004 190 L CA 0.006 54.936 54.840 0.151 0.000 0.820 190 L CB 1.511 43.643 42.059 0.121 0.000 1.247 190 L HN 0.748 nan 8.230 nan 0.000 0.416 191 D N 3.494 123.969 120.400 0.124 0.000 2.473 191 D HA 0.156 4.797 4.640 0.001 0.000 0.226 191 D C 0.404 176.765 176.300 0.102 0.000 1.089 191 D CA -0.058 54.011 54.000 0.114 0.000 0.883 191 D CB 1.460 42.288 40.800 0.047 0.000 1.029 191 D HN 0.365 nan 8.370 nan 0.000 0.517 192 V N 3.474 123.476 119.914 0.147 0.000 3.174 192 V HA 0.299 4.420 4.120 0.001 0.000 0.254 192 V C 1.293 177.445 176.094 0.097 0.000 1.120 192 V CA 1.716 64.098 62.300 0.136 0.000 1.114 192 V CB 0.274 32.221 31.823 0.206 0.000 0.756 192 V HN 0.551 nan 8.190 nan 0.000 0.467 193 G N -1.109 107.738 108.800 0.079 0.000 2.600 193 G HA2 0.159 4.119 3.960 0.001 0.000 0.225 193 G HA3 0.159 4.119 3.960 0.001 0.000 0.225 193 G C 1.169 176.073 174.900 0.007 0.000 1.623 193 G CA 1.447 46.565 45.100 0.031 0.000 0.903 193 G HN 1.249 nan 8.290 nan 0.000 0.574 194 C N -1.710 117.577 119.300 -0.021 0.000 0.171 194 C HA 0.057 4.517 4.460 0.001 0.000 0.017 194 C C 2.547 177.510 174.990 -0.045 0.000 0.172 194 C CA 1.932 60.922 59.018 -0.046 0.000 0.499 194 C CB -1.031 26.655 27.740 -0.089 0.000 3.212 194 C HN 2.816 nan 8.230 nan 0.000 1.118 195 G N 0.102 108.891 108.800 -0.018 0.000 2.498 195 G HA2 -0.234 3.727 3.960 0.001 0.000 0.229 195 G HA3 -0.234 3.727 3.960 0.001 0.000 0.229 195 G C 1.647 176.537 174.900 -0.016 0.000 1.156 195 G CA 2.365 47.460 45.100 -0.008 0.000 0.680 195 G HN 2.739 nan 8.290 nan 0.000 0.512 196 S N 0.407 116.082 115.700 -0.042 0.000 2.446 196 S HA 0.380 4.851 4.470 0.001 0.000 0.225 196 S C 2.528 177.110 174.600 -0.030 0.000 1.016 196 S CA 1.647 59.824 58.200 -0.039 0.000 0.943 196 S CB 0.048 63.214 63.200 -0.057 0.000 0.786 196 S HN 2.535 nan 8.310 nan 0.000 0.508 197 G N 1.202 109.984 108.800 -0.030 0.000 2.184 197 G HA2 -0.269 3.692 3.960 0.001 0.000 0.264 197 G HA3 -0.269 3.692 3.960 0.001 0.000 0.264 197 G C 0.432 175.350 174.900 0.030 0.000 0.975 197 G CA 0.467 45.570 45.100 0.005 0.000 0.642 197 G HN 0.618 nan 8.290 nan 0.000 0.536 198 I N -0.494 120.037 120.570 -0.065 0.000 3.956 198 I HA 0.296 4.467 4.170 0.001 0.000 0.333 198 I C 2.129 177.978 176.117 -0.446 0.000 1.302 198 I CA -0.063 61.160 61.300 -0.128 0.000 1.122 198 I CB 0.078 37.900 38.000 -0.297 0.000 1.013 198 I HN 0.186 nan 8.210 nan 0.000 0.405 199 L N 0.631 121.658 121.223 -0.328 0.000 2.109 199 L HA -0.125 4.216 4.340 0.001 0.000 0.207 199 L C 2.671 179.423 176.870 -0.196 0.000 1.086 199 L CA 2.199 56.880 54.840 -0.264 0.000 0.760 199 L CB -0.464 41.551 42.059 -0.073 0.000 0.910 199 L HN 0.346 nan 8.230 nan 0.000 0.437 200 S N -1.884 113.654 115.700 -0.269 0.000 2.515 200 S HA -0.088 4.383 4.470 0.001 0.000 0.231 200 S C 1.874 176.247 174.600 -0.378 0.000 0.987 200 S CA 0.503 58.523 58.200 -0.300 0.000 0.936 200 S CB -0.809 62.166 63.200 -0.375 0.000 0.766 200 S HN 0.364 nan 8.310 nan 0.000 0.528 201 F N 0.762 120.592 119.950 -0.200 0.000 2.187 201 F HA 0.185 4.712 4.527 -0.000 0.000 0.295 201 F C 1.957 177.728 175.800 -0.049 0.000 1.091 201 F CA 0.440 58.344 58.000 -0.160 0.000 1.308 201 F CB -0.501 38.363 39.000 -0.227 0.000 1.030 201 F HN 0.136 nan 8.300 nan 0.000 0.487 202 F N 0.769 120.774 119.950 0.092 0.000 2.126 202 F HA -0.209 4.320 4.527 0.003 0.000 0.299 202 F C 2.547 178.248 175.800 -0.165 0.000 1.096 202 F CA 0.688 58.666 58.000 -0.037 0.000 1.255 202 F CB -1.699 37.265 39.000 -0.060 0.000 0.997 202 F HN -0.050 nan 8.300 nan 0.000 0.479 203 A N -0.071 122.742 122.820 -0.011 0.000 1.933 203 A HA -0.002 4.319 4.320 0.001 0.000 0.218 203 A C 2.465 180.033 177.584 -0.027 0.000 1.175 203 A CA 1.730 53.681 52.037 -0.143 0.000 0.628 203 A CB -1.185 17.825 19.000 0.015 0.000 0.814 203 A HN 0.300 nan 8.150 nan 0.000 0.444 204 A N -0.658 122.170 122.820 0.013 0.000 1.898 204 A HA -0.183 4.138 4.320 0.001 0.000 0.216 204 A C 2.085 179.707 177.584 0.064 0.000 1.181 204 A CA 1.567 53.628 52.037 0.039 0.000 0.620 204 A CB -0.532 18.500 19.000 0.053 0.000 0.819 204 A HN 0.631 nan 8.150 nan 0.000 0.442 205 Q N -0.718 119.135 119.800 0.088 0.000 2.226 205 Q HA -0.021 4.319 4.340 0.001 0.000 0.204 205 Q C 2.032 178.068 176.000 0.060 0.000 0.975 205 Q CA 1.186 57.040 55.803 0.085 0.000 0.866 205 Q CB -0.302 28.509 28.738 0.122 0.000 0.915 205 Q HN 0.670 nan 8.270 nan 0.000 0.440 206 A N 0.063 122.893 122.820 0.016 0.000 2.238 206 A HA 0.315 4.636 4.320 0.001 0.000 0.208 206 A C 1.208 178.865 177.584 0.122 0.000 1.177 206 A CA 0.657 52.723 52.037 0.048 0.000 0.804 206 A CB -0.163 18.752 19.000 -0.143 0.000 0.823 206 A HN 0.394 nan 8.150 nan 0.000 0.482 207 G N -1.238 107.616 108.800 0.090 0.000 2.325 207 G HA2 0.190 4.150 3.960 0.001 0.000 0.248 207 G HA3 0.190 4.150 3.960 0.001 0.000 0.248 207 G C 0.212 175.154 174.900 0.069 0.000 1.108 207 G CA 0.168 45.320 45.100 0.087 0.000 0.881 207 G HN 1.468 nan 8.290 nan 0.000 0.494 208 A N -0.429 122.437 122.820 0.077 0.000 2.371 208 A HA 0.769 5.090 4.320 0.001 0.000 0.257 208 A C 1.332 178.929 177.584 0.022 0.000 1.089 208 A CA 0.914 52.996 52.037 0.074 0.000 0.794 208 A CB 0.470 19.536 19.000 0.110 0.000 1.029 208 A HN 0.899 nan 8.150 nan 0.000 0.488 209 R N 0.209 120.712 120.500 0.005 0.000 2.055 209 R HA 0.032 4.373 4.340 0.001 0.000 0.228 209 R C 0.106 176.373 176.300 -0.055 0.000 1.143 209 R CA 1.651 57.741 56.100 -0.017 0.000 0.945 209 R CB -0.044 30.248 30.300 -0.013 0.000 0.841 209 R HN 0.536 nan 8.270 nan 0.000 0.429 210 K N -0.025 120.326 120.400 -0.082 0.000 2.468 210 K HA 0.415 4.736 4.320 0.001 0.000 0.252 210 K C -1.719 174.754 176.600 -0.211 0.000 0.932 210 K CA -0.478 55.689 56.287 -0.200 0.000 0.794 210 K CB 1.665 33.997 32.500 -0.279 0.000 1.241 210 K HN 0.125 nan 8.250 nan 0.000 0.428 211 I N 5.129 125.532 120.570 -0.278 0.000 2.466 211 I HA 0.286 4.457 4.170 0.001 0.000 0.279 211 I C -0.949 175.020 176.117 -0.246 0.000 1.033 211 I CA -0.822 60.370 61.300 -0.179 0.000 1.123 211 I CB 0.866 38.797 38.000 -0.115 0.000 1.237 211 I HN 0.523 nan 8.210 nan 0.000 0.460 212 Y N 4.729 125.000 120.300 -0.049 0.000 2.402 212 Y HA 0.517 5.068 4.550 0.002 0.000 0.333 212 Y C 0.719 176.583 175.900 -0.060 0.000 1.076 212 Y CA -0.455 57.606 58.100 -0.066 0.000 1.299 212 Y CB 1.035 39.442 38.460 -0.088 0.000 1.197 212 Y HN 0.593 nan 8.280 nan 0.000 0.517 213 A N 3.951 126.804 122.820 0.056 0.000 2.409 213 A HA 0.570 4.891 4.320 0.001 0.000 0.300 213 A C -1.422 176.168 177.584 0.011 0.000 1.273 213 A CA -0.671 51.371 52.037 0.008 0.000 0.774 213 A CB 0.691 19.649 19.000 -0.069 0.000 1.144 213 A HN 0.592 nan 8.150 nan 0.000 0.472 214 V N 1.671 121.600 119.914 0.025 0.000 2.378 214 V HA 0.833 4.954 4.120 0.001 0.000 0.288 214 V C -0.235 175.875 176.094 0.026 0.000 1.016 214 V CA 1.386 63.697 62.300 0.018 0.000 0.840 214 V CB 0.573 32.407 31.823 0.017 0.000 0.994 214 V HN 2.281 nan 8.190 nan 0.000 0.431 215 E N 3.019 123.227 120.200 0.013 0.000 7.296 215 E HA 0.375 4.726 4.350 0.001 0.000 0.193 215 E C -0.545 176.054 176.600 -0.002 0.000 0.927 215 E CA 0.345 56.746 56.400 0.000 0.000 1.652 215 E CB -1.502 28.197 29.700 -0.001 0.000 0.901 215 E HN 2.467 nan 8.360 nan 0.000 0.281 216 A N 1.266 124.082 122.820 -0.007 0.000 2.305 216 A HA 0.859 5.180 4.320 0.001 0.000 0.322 216 A C 1.056 178.618 177.584 -0.037 0.000 1.187 216 A CA 0.352 52.380 52.037 -0.015 0.000 0.825 216 A CB 1.582 20.577 19.000 -0.008 0.000 1.164 216 A HN 1.806 nan 8.150 nan 0.000 0.498 217 S N 1.998 117.673 115.700 -0.041 0.000 3.219 217 S HA 0.186 4.657 4.470 0.001 0.000 0.278 217 S C 0.965 175.510 174.600 -0.091 0.000 1.024 217 S CA 0.855 59.018 58.200 -0.061 0.000 1.528 217 S CB -1.122 62.047 63.200 -0.051 0.000 1.548 217 S HN 0.943 nan 8.310 nan 0.000 0.596 218 T N 2.159 116.639 114.554 -0.123 0.000 3.471 218 T HA 0.229 4.580 4.350 0.001 0.000 0.165 218 T C 0.901 175.357 174.700 -0.408 0.000 0.879 218 T CA 0.347 62.318 62.100 -0.215 0.000 0.931 218 T CB -0.504 68.259 68.868 -0.176 0.000 1.172 218 T HN 0.663 nan 8.240 nan 0.000 0.290 219 M N 1.209 120.504 119.600 -0.509 0.000 2.935 219 M HA -0.204 4.277 4.480 0.001 0.000 0.189 219 M C 1.334 177.599 176.300 -0.058 0.000 0.629 219 M CA 2.263 57.491 55.300 -0.119 0.000 0.725 219 M CB -1.882 30.696 32.600 -0.036 0.000 2.604 219 M HN 0.582 nan 8.290 nan 0.000 0.281 220 A N -0.289 122.478 122.820 -0.089 0.000 1.898 220 A HA 0.168 4.489 4.320 0.001 0.000 0.216 220 A C 2.091 179.644 177.584 -0.051 0.000 1.181 220 A CA 3.622 55.626 52.037 -0.055 0.000 0.620 220 A CB -1.192 17.776 19.000 -0.054 0.000 0.819 220 A HN 1.224 nan 8.150 nan 0.000 0.442 221 Q N -0.661 119.076 119.800 -0.105 0.000 2.172 221 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 221 Q C 1.829 177.834 176.000 0.009 0.000 0.964 221 Q CA 1.696 57.455 55.803 -0.074 0.000 0.855 221 Q CB -1.177 27.489 28.738 -0.120 0.000 0.918 221 Q HN 0.969 nan 8.270 nan 0.000 0.444 222 H N -0.285 118.788 119.070 0.004 0.000 2.353 222 H HA 0.121 4.676 4.556 -0.002 0.000 0.300 222 H C 2.562 177.912 175.328 0.036 0.000 1.090 222 H CA 0.906 56.964 56.048 0.016 0.000 1.327 222 H CB 0.182 29.950 29.762 0.011 0.000 1.383 222 H HN 0.630 nan 8.280 nan 0.000 0.508 223 A N 0.986 123.898 122.820 0.154 0.000 1.930 223 A HA -0.200 4.121 4.320 0.001 0.000 0.217 223 A C 2.353 179.989 177.584 0.088 0.000 1.175 223 A CA 1.796 53.898 52.037 0.107 0.000 0.627 223 A CB -0.888 18.129 19.000 0.028 0.000 0.815 223 A HN 0.615 nan 8.150 nan 0.000 0.443 224 E N -0.512 119.722 120.200 0.057 0.000 2.110 224 E HA -0.049 4.301 4.350 0.001 0.000 0.193 224 E C 2.026 178.663 176.600 0.061 0.000 0.988 224 E CA 1.555 57.979 56.400 0.040 0.000 0.804 224 E CB -1.115 28.596 29.700 0.018 0.000 0.745 224 E HN 0.407 nan 8.360 nan 0.000 0.458 225 V N 0.806 120.767 119.914 0.078 0.000 2.307 225 V HA -0.189 3.931 4.120 0.001 0.000 0.245 225 V C 2.767 178.910 176.094 0.081 0.000 1.045 225 V CA 1.753 64.095 62.300 0.070 0.000 1.024 225 V CB -0.461 31.405 31.823 0.072 0.000 0.651 225 V HN 0.545 nan 8.190 nan 0.000 0.449 226 L N -0.542 120.754 121.223 0.122 0.000 2.141 226 L HA -0.110 4.230 4.340 0.001 0.000 0.209 226 L C 2.439 179.466 176.870 0.263 0.000 1.094 226 L CA 0.809 55.734 54.840 0.142 0.000 0.763 226 L CB -0.612 41.553 42.059 0.176 0.000 0.908 226 L HN 0.191 nan 8.230 nan 0.000 0.437 227 V N 0.500 120.588 119.914 0.289 0.000 2.358 227 V HA -0.281 3.840 4.120 0.001 0.000 0.246 227 V C 3.097 179.269 176.094 0.130 0.000 1.047 227 V CA 2.316 64.753 62.300 0.228 0.000 1.035 227 V CB -0.750 31.106 31.823 0.055 0.000 0.658 227 V HN 0.539 nan 8.190 nan 0.000 0.452 228 K N 0.521 120.971 120.400 0.083 0.000 2.057 228 K HA -0.202 4.118 4.320 0.001 0.000 0.206 228 K C 2.308 178.933 176.600 0.043 0.000 1.050 228 K CA 1.926 58.242 56.287 0.049 0.000 0.935 228 K CB -1.191 31.330 32.500 0.034 0.000 0.715 228 K HN 0.736 nan 8.250 nan 0.000 0.439 229 S N 0.389 116.114 115.700 0.042 0.000 2.453 229 S HA -0.069 4.402 4.470 0.001 0.000 0.231 229 S C 1.474 176.077 174.600 0.005 0.000 1.005 229 S CA 0.927 59.135 58.200 0.014 0.000 0.949 229 S CB -0.200 62.998 63.200 -0.004 0.000 0.774 229 S HN 0.606 nan 8.310 nan 0.000 0.510 230 N N 2.033 120.751 118.700 0.030 0.000 2.314 230 N HA 0.120 4.861 4.740 0.001 0.000 0.200 230 N C -0.701 174.845 175.510 0.061 0.000 1.135 230 N CA 0.054 53.119 53.050 0.025 0.000 0.835 230 N CB -0.061 38.432 38.487 0.010 0.000 0.989 230 N HN 0.326 nan 8.380 nan 0.000 0.478 231 N N 0.589 119.320 118.700 0.051 0.000 2.740 231 N HA -0.177 4.564 4.740 0.001 0.000 0.248 231 N C -0.260 175.278 175.510 0.045 0.000 1.062 231 N CA 0.530 53.603 53.050 0.039 0.000 0.704 231 N CB -1.394 37.108 38.487 0.025 0.000 0.968 231 N HN 0.380 nan 8.380 nan 0.000 0.547 232 L N -0.585 120.674 121.223 0.059 0.000 3.289 232 L HA 0.162 4.502 4.340 0.001 0.000 0.291 232 L C 1.455 178.326 176.870 0.002 0.000 1.279 232 L CA -0.079 54.785 54.840 0.041 0.000 1.025 232 L CB 0.590 42.699 42.059 0.083 0.000 1.413 232 L HN -0.022 nan 8.230 nan 0.000 0.593 233 T N -0.424 114.131 114.554 0.002 0.000 2.881 233 T HA -0.138 4.213 4.350 0.001 0.000 0.270 233 T C 1.048 175.726 174.700 -0.036 0.000 1.068 233 T CA 1.776 63.867 62.100 -0.016 0.000 1.131 233 T CB -0.205 68.660 68.868 -0.005 0.000 0.871 233 T HN 0.496 nan 8.240 nan 0.000 0.479 234 D N -0.122 120.258 120.400 -0.032 0.000 2.342 234 D HA 0.132 4.773 4.640 0.001 0.000 0.221 234 D C 1.475 177.737 176.300 -0.064 0.000 1.101 234 D CA -0.027 53.948 54.000 -0.042 0.000 0.837 234 D CB 0.066 40.851 40.800 -0.024 0.000 0.938 234 D HN 0.233 nan 8.370 nan 0.000 0.508 235 R N -0.655 119.797 120.500 -0.079 0.000 2.635 235 R HA 0.403 4.744 4.340 0.001 0.000 0.241 235 R C -0.191 176.016 176.300 -0.156 0.000 0.941 235 R CA -0.084 55.955 56.100 -0.102 0.000 1.014 235 R CB 1.199 31.464 30.300 -0.059 0.000 1.517 235 R HN 0.099 nan 8.270 nan 0.000 0.594 236 I N 1.616 122.095 120.570 -0.152 0.000 2.439 236 I HA 0.301 4.472 4.170 0.001 0.000 0.285 236 I C -0.827 175.195 176.117 -0.159 0.000 1.021 236 I CA -0.979 60.208 61.300 -0.189 0.000 1.091 236 I CB 2.408 40.269 38.000 -0.232 0.000 1.242 236 I HN -0.289 nan 8.210 nan 0.000 0.439 237 V N 6.850 126.659 119.914 -0.175 0.000 2.435 237 V HA 0.376 4.497 4.120 0.001 0.000 0.290 237 V C 0.034 176.095 176.094 -0.055 0.000 1.030 237 V CA -0.755 61.485 62.300 -0.100 0.000 0.881 237 V CB 1.946 33.719 31.823 -0.084 0.000 0.983 237 V HN 0.390 nan 8.190 nan 0.000 0.445 238 V N 6.577 126.469 119.914 -0.037 0.000 2.333 238 V HA 0.434 4.555 4.120 0.001 0.000 0.274 238 V C -0.086 176.004 176.094 -0.006 0.000 1.028 238 V CA -0.213 62.071 62.300 -0.026 0.000 0.851 238 V CB 1.112 32.916 31.823 -0.033 0.000 1.000 238 V HN 0.689 nan 8.190 nan 0.000 0.456 239 I N 8.244 128.817 120.570 0.005 0.000 2.337 239 I HA 0.328 4.498 4.170 0.001 0.000 0.285 239 I C -2.093 174.021 176.117 -0.005 0.000 1.041 239 I CA -1.965 59.337 61.300 0.004 0.000 1.199 239 I CB 1.569 39.574 38.000 0.008 0.000 1.370 239 I HN 0.390 nan 8.210 nan 0.000 0.470 240 P HA 0.232 nan 4.420 nan 0.000 0.268 240 P C 0.436 177.729 177.300 -0.011 0.000 1.205 240 P CA 0.663 63.754 63.100 -0.016 0.000 0.771 240 P CB 1.248 32.934 31.700 -0.023 0.000 0.858 241 G N 2.002 110.796 108.800 -0.010 0.000 2.295 241 G HA2 0.052 4.013 3.960 0.001 0.000 0.195 241 G HA3 0.052 4.013 3.960 0.001 0.000 0.195 241 G C -1.562 173.340 174.900 0.004 0.000 1.269 241 G CA -0.438 44.659 45.100 -0.004 0.000 1.170 241 G HN 0.772 nan 8.290 nan 0.000 0.511 242 K N -0.686 119.721 120.400 0.011 0.000 2.508 242 K HA 0.684 5.004 4.320 0.001 0.000 0.260 242 K C 1.294 177.918 176.600 0.040 0.000 0.949 242 K CA -0.363 55.937 56.287 0.020 0.000 0.834 242 K CB 2.369 34.871 32.500 0.004 0.000 1.365 242 K HN 1.298 nan 8.250 nan 0.000 0.437 243 V N -1.311 118.645 119.914 0.070 0.000 2.392 243 V HA -0.258 3.863 4.120 0.001 0.000 0.249 243 V C 1.640 177.834 176.094 0.165 0.000 1.059 243 V CA 1.707 64.101 62.300 0.157 0.000 1.051 243 V CB -0.998 30.962 31.823 0.229 0.000 0.658 243 V HN 0.976 nan 8.190 nan 0.000 0.455 244 E N 0.458 120.638 120.200 -0.033 0.000 2.494 244 E HA -0.072 4.279 4.350 0.001 0.000 0.193 244 E C 1.460 178.054 176.600 -0.011 0.000 1.074 244 E CA 0.992 57.303 56.400 -0.147 0.000 0.867 244 E CB 0.449 29.832 29.700 -0.528 0.000 0.924 244 E HN 0.750 nan 8.360 nan 0.000 0.502 245 E N 0.174 120.392 120.200 0.030 0.000 2.467 245 E HA 0.061 4.412 4.350 0.001 0.000 0.213 245 E C 0.614 177.244 176.600 0.051 0.000 0.823 245 E CA 0.237 56.655 56.400 0.029 0.000 1.233 245 E CB 1.123 30.827 29.700 0.008 0.000 1.233 245 E HN 0.175 nan 8.360 nan 0.000 0.585 246 V N -1.327 118.630 119.914 0.071 0.000 3.211 246 V HA 0.737 4.858 4.120 0.001 0.000 0.319 246 V C -0.064 176.086 176.094 0.093 0.000 1.096 246 V CA -0.785 61.547 62.300 0.053 0.000 1.029 246 V CB 1.848 33.679 31.823 0.013 0.000 1.137 246 V HN -0.018 nan 8.190 nan 0.000 0.453 247 S N 1.605 117.318 115.700 0.022 0.000 2.502 247 S HA 0.791 5.262 4.470 0.001 0.000 0.304 247 S C -0.822 173.658 174.600 -0.200 0.000 1.097 247 S CA -0.424 57.787 58.200 0.018 0.000 1.045 247 S CB 1.306 64.528 63.200 0.036 0.000 1.019 247 S HN 0.652 nan 8.310 nan 0.000 0.481 248 L N 3.858 124.813 121.223 -0.446 0.000 2.331 248 L HA 0.543 4.884 4.340 0.001 0.000 0.275 248 L C -1.462 175.204 176.870 -0.340 0.000 1.022 248 L CA -1.469 52.993 54.840 -0.630 0.000 0.812 248 L CB 0.949 42.304 42.059 -1.172 0.000 1.257 248 L HN 0.456 nan 8.230 nan 0.000 0.435 249 P HA 0.150 nan 4.420 nan 0.000 0.261 249 P C -0.611 176.604 177.300 -0.142 0.000 1.352 249 P CA 0.180 63.180 63.100 -0.166 0.000 0.891 249 P CB 0.568 32.212 31.700 -0.094 0.000 1.383 250 E N -0.306 119.756 120.200 -0.229 0.000 2.422 250 E HA 0.201 4.552 4.350 0.001 0.000 0.289 250 E C -1.318 175.219 176.600 -0.104 0.000 0.985 250 E CA -0.538 55.789 56.400 -0.122 0.000 0.812 250 E CB 1.128 30.797 29.700 -0.052 0.000 1.226 250 E HN -0.301 nan 8.360 nan 0.000 0.419 251 Q N 1.558 121.355 119.800 -0.005 0.000 2.332 251 Q HA 0.276 4.617 4.340 0.001 0.000 0.263 251 Q C -0.366 175.651 176.000 0.027 0.000 0.979 251 Q CA -0.087 55.734 55.803 0.030 0.000 0.885 251 Q CB 1.385 30.141 28.738 0.030 0.000 1.218 251 Q HN 0.394 nan 8.270 nan 0.000 0.405 252 V N -0.635 119.302 119.914 0.039 0.000 2.966 252 V HA 0.416 4.537 4.120 0.001 0.000 0.317 252 V C 0.241 176.342 176.094 0.011 0.000 1.070 252 V CA -0.481 61.846 62.300 0.046 0.000 1.008 252 V CB 1.825 33.690 31.823 0.070 0.000 1.070 252 V HN 0.748 nan 8.190 nan 0.000 0.457 253 D N 0.788 121.177 120.400 -0.017 0.000 2.162 253 D HA 0.171 4.812 4.640 0.001 0.000 0.205 253 D C 0.451 176.690 176.300 -0.101 0.000 0.964 253 D CA 1.510 55.470 54.000 -0.067 0.000 0.847 253 D CB 0.439 41.176 40.800 -0.105 0.000 0.988 253 D HN 0.496 nan 8.370 nan 0.000 0.480 254 I N 1.052 121.553 120.570 -0.114 0.000 2.647 254 I HA 0.395 4.565 4.170 0.001 0.000 0.295 254 I C -0.243 175.880 176.117 0.011 0.000 1.078 254 I CA -0.764 60.456 61.300 -0.134 0.000 1.048 254 I CB 2.188 39.939 38.000 -0.415 0.000 1.239 254 I HN -0.234 nan 8.210 nan 0.000 0.421 255 I N 5.757 126.382 120.570 0.091 0.000 2.404 255 I HA 0.511 4.682 4.170 0.001 0.000 0.293 255 I C -0.096 176.241 176.117 0.367 0.000 0.992 255 I CA -0.724 60.695 61.300 0.198 0.000 1.149 255 I CB 2.050 40.136 38.000 0.144 0.000 1.315 255 I HN 0.495 nan 8.210 nan 0.000 0.446 256 I N 2.279 123.086 120.570 0.395 0.000 2.646 256 I HA 0.867 5.038 4.170 0.001 0.000 0.299 256 I C -0.534 175.812 176.117 0.382 0.000 1.036 256 I CA -0.341 61.249 61.300 0.484 0.000 1.074 256 I CB 2.193 40.475 38.000 0.470 0.000 1.258 256 I HN 0.584 nan 8.210 nan 0.000 0.430 257 S N 2.931 118.826 115.700 0.326 0.000 2.597 257 S HA 0.335 4.806 4.470 0.001 0.000 0.274 257 S C -1.662 172.977 174.600 0.064 0.000 1.132 257 S CA -0.676 57.572 58.200 0.080 0.000 0.835 257 S CB 1.838 64.960 63.200 -0.130 0.000 1.092 257 S HN 0.819 nan 8.310 nan 0.000 0.457 258 E N 2.416 122.595 120.200 -0.034 0.000 2.751 258 E HA 0.292 4.643 4.350 0.001 0.000 0.219 258 E C -2.103 174.508 176.600 0.018 0.000 1.060 258 E CA -1.671 54.742 56.400 0.021 0.000 0.893 258 E CB 1.173 30.813 29.700 -0.099 0.000 1.300 258 E HN 0.314 nan 8.360 nan 0.000 0.433 259 P HA 0.118 nan 4.420 nan 0.000 0.268 259 P C -0.225 177.043 177.300 -0.052 0.000 1.329 259 P CA -0.186 62.850 63.100 -0.106 0.000 0.899 259 P CB 0.211 31.734 31.700 -0.295 0.000 1.378 260 M N 0.416 120.012 119.600 -0.007 0.000 2.188 260 M HA 0.443 4.923 4.480 0.001 0.000 0.354 260 M C 1.107 177.477 176.300 0.116 0.000 1.342 260 M CA 0.241 55.438 55.300 -0.172 0.000 1.117 260 M CB 0.578 32.907 32.600 -0.451 0.000 1.670 260 M HN -0.096 nan 8.290 nan 0.000 0.466 261 G N 1.536 110.309 108.800 -0.046 0.000 2.795 261 G HA2 0.526 4.487 3.960 0.001 0.000 0.267 261 G HA3 0.526 4.487 3.960 0.001 0.000 0.267 261 G C -1.221 173.776 174.900 0.162 0.000 1.362 261 G CA -0.793 44.393 45.100 0.143 0.000 1.048 261 G HN 0.625 nan 8.290 nan 0.000 0.547 262 Y N -0.176 120.357 120.300 0.390 0.000 2.712 262 Y HA 0.094 4.645 4.550 0.002 0.000 0.333 262 Y C 1.596 177.569 175.900 0.121 0.000 1.225 262 Y CA 0.452 58.772 58.100 0.367 0.000 1.499 262 Y CB 0.387 39.040 38.460 0.322 0.000 1.288 262 Y HN 0.419 nan 8.280 nan 0.000 0.575 263 M N 3.358 123.148 119.600 0.315 0.000 2.576 263 M HA -0.389 4.092 4.480 0.001 0.000 0.200 263 M C 0.883 176.975 176.300 -0.347 0.000 0.487 263 M CA 0.767 56.121 55.300 0.089 0.000 0.553 263 M CB -1.017 31.588 32.600 0.008 0.000 2.042 263 M HN 0.893 nan 8.290 nan 0.000 0.758 264 L N -2.411 118.279 121.223 -0.889 0.000 3.888 264 L HA -0.378 3.963 4.340 0.001 0.000 0.362 264 L C 0.847 177.240 176.870 -0.795 0.000 0.963 264 L CA 3.062 57.064 54.840 -1.397 0.000 2.926 264 L CB -1.326 39.817 42.059 -1.527 0.000 0.851 264 L HN 0.489 nan 8.230 nan 0.000 0.728 265 F N -0.473 119.333 119.950 -0.239 0.000 2.698 265 F HA 0.244 4.771 4.527 0.001 0.000 0.295 265 F C 1.360 177.213 175.800 0.089 0.000 1.124 265 F CA 0.145 58.068 58.000 -0.128 0.000 1.426 265 F CB -0.250 38.502 39.000 -0.412 0.000 1.120 265 F HN 0.242 nan 8.300 nan 0.000 0.583 266 N N 1.445 120.276 118.700 0.219 0.000 2.407 266 N HA -0.078 4.663 4.740 0.001 0.000 0.250 266 N C 0.483 176.143 175.510 0.250 0.000 1.236 266 N CA 0.919 54.153 53.050 0.308 0.000 0.879 266 N CB 0.160 38.827 38.487 0.300 0.000 1.088 266 N HN 0.329 nan 8.380 nan 0.000 0.450 267 E N 0.446 120.792 120.200 0.243 0.000 4.071 267 E HA -0.334 4.017 4.350 0.001 0.000 0.355 267 E C -0.454 176.245 176.600 0.165 0.000 0.653 267 E CA 0.841 57.343 56.400 0.169 0.000 1.298 267 E CB -0.896 28.883 29.700 0.130 0.000 1.712 267 E HN 0.758 nan 8.360 nan 0.000 0.416 268 R N -1.271 119.376 120.500 0.244 0.000 3.516 268 R HA -0.256 4.085 4.340 0.001 0.000 0.271 268 R C 0.932 177.337 176.300 0.176 0.000 1.098 268 R CA 1.291 57.539 56.100 0.246 0.000 0.732 268 R CB -1.890 28.505 30.300 0.157 0.000 1.152 268 R HN 0.394 nan 8.270 nan 0.000 0.455 269 M N -0.438 119.250 119.600 0.147 0.000 2.419 269 M HA -0.050 4.431 4.480 0.001 0.000 0.264 269 M C 1.936 178.303 176.300 0.112 0.000 1.082 269 M CA 1.236 56.598 55.300 0.104 0.000 1.119 269 M CB 0.028 32.668 32.600 0.068 0.000 1.398 269 M HN 0.272 nan 8.290 nan 0.000 0.453 270 L N 0.171 121.471 121.223 0.129 0.000 2.201 270 L HA -0.177 4.164 4.340 0.001 0.000 0.212 270 L C 2.122 179.114 176.870 0.202 0.000 1.105 270 L CA 1.122 56.047 54.840 0.142 0.000 0.775 270 L CB -0.380 41.773 42.059 0.156 0.000 0.913 270 L HN 0.330 nan 8.230 nan 0.000 0.440 271 E N -0.794 119.517 120.200 0.184 0.000 2.051 271 E HA -0.214 4.137 4.350 0.001 0.000 0.192 271 E C 2.349 179.050 176.600 0.168 0.000 0.991 271 E CA 1.430 57.922 56.400 0.153 0.000 0.799 271 E CB -0.103 29.681 29.700 0.141 0.000 0.748 271 E HN 0.233 nan 8.360 nan 0.000 0.449 272 S N -0.307 115.485 115.700 0.154 0.000 2.383 272 S HA -0.193 4.278 4.470 0.001 0.000 0.229 272 S C 1.665 176.402 174.600 0.229 0.000 1.030 272 S CA 0.973 59.264 58.200 0.151 0.000 1.002 272 S CB -0.292 62.971 63.200 0.106 0.000 0.829 272 S HN 0.375 nan 8.310 nan 0.000 0.467 273 Y N 1.535 121.872 120.300 0.061 0.000 2.114 273 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 273 Y C 1.958 177.889 175.900 0.052 0.000 1.143 273 Y CA 1.545 59.664 58.100 0.032 0.000 1.135 273 Y CB -0.155 38.262 38.460 -0.072 0.000 0.980 273 Y HN 0.182 nan 8.280 nan 0.000 0.499 274 L N -0.760 120.477 121.223 0.024 0.000 2.093 274 L HA -0.267 4.073 4.340 0.001 0.000 0.208 274 L C 2.552 179.413 176.870 -0.015 0.000 1.085 274 L CA 1.286 56.095 54.840 -0.051 0.000 0.755 274 L CB -0.886 41.197 42.059 0.040 0.000 0.904 274 L HN 0.411 nan 8.230 nan 0.000 0.435 275 H N 0.664 119.725 119.070 -0.014 0.000 2.422 275 H HA -0.156 4.401 4.556 0.001 0.000 0.298 275 H C 2.064 177.377 175.328 -0.025 0.000 1.098 275 H CA 1.428 57.468 56.048 -0.013 0.000 1.315 275 H CB 0.390 30.165 29.762 0.023 0.000 1.382 275 H HN 0.345 nan 8.280 nan 0.000 0.523 276 A N 1.163 124.047 122.820 0.107 0.000 2.070 276 A HA -0.108 4.213 4.320 0.001 0.000 0.220 276 A C 2.248 179.837 177.584 0.009 0.000 1.159 276 A CA 0.832 52.941 52.037 0.120 0.000 0.656 276 A CB -0.288 18.798 19.000 0.142 0.000 0.800 276 A HN 0.343 nan 8.150 nan 0.000 0.453 277 K N 0.340 120.683 120.400 -0.094 0.000 2.519 277 K HA -0.143 4.178 4.320 0.001 0.000 0.196 277 K C 1.686 178.199 176.600 -0.146 0.000 1.041 277 K CA 1.220 57.442 56.287 -0.108 0.000 0.954 277 K CB -0.108 32.321 32.500 -0.118 0.000 0.774 277 K HN 0.805 nan 8.250 nan 0.000 0.480 278 K N -0.392 119.857 120.400 -0.252 0.000 2.283 278 K HA -0.149 4.172 4.320 0.001 0.000 0.202 278 K C 0.873 177.243 176.600 -0.383 0.000 1.048 278 K CA 1.297 57.356 56.287 -0.380 0.000 0.948 278 K CB -0.084 32.066 32.500 -0.582 0.000 0.742 278 K HN 0.228 nan 8.250 nan 0.000 0.458 279 Y N 0.730 120.987 120.300 -0.071 0.000 2.458 279 Y HA 0.220 4.772 4.550 0.003 0.000 0.256 279 Y C 0.299 176.165 175.900 -0.057 0.000 1.159 279 Y CA -1.161 56.901 58.100 -0.064 0.000 1.261 279 Y CB 0.735 39.158 38.460 -0.061 0.000 1.119 279 Y HN 0.002 nan 8.280 nan 0.000 0.524 280 L N 1.625 122.878 121.223 0.050 0.000 2.292 280 L HA 0.317 4.658 4.340 0.001 0.000 0.284 280 L C -0.126 176.744 176.870 -0.001 0.000 1.065 280 L CA -0.726 54.126 54.840 0.019 0.000 0.806 280 L CB 0.645 42.697 42.059 -0.012 0.000 1.175 280 L HN -0.069 nan 8.230 nan 0.000 0.431 281 K N 5.184 125.584 120.400 0.000 0.000 2.319 281 K HA 0.219 4.540 4.320 0.001 0.000 0.265 281 K C -2.231 174.357 176.600 -0.018 0.000 1.000 281 K CA -1.219 55.062 56.287 -0.009 0.000 0.943 281 K CB -0.002 32.493 32.500 -0.010 0.000 0.950 281 K HN 0.486 nan 8.250 nan 0.000 0.485 282 P HA 0.012 nan 4.420 nan 0.000 0.268 282 P C -0.478 176.810 177.300 -0.020 0.000 1.204 282 P CA 0.301 63.388 63.100 -0.022 0.000 0.768 282 P CB 0.904 32.592 31.700 -0.020 0.000 0.842 283 S N -0.108 115.580 115.700 -0.020 0.000 2.929 283 S HA -0.150 4.320 4.470 0.001 0.000 0.271 283 S C 1.059 175.646 174.600 -0.021 0.000 1.295 283 S CA 1.101 59.290 58.200 -0.018 0.000 1.277 283 S CB -1.940 61.251 63.200 -0.016 0.000 1.557 283 S HN 0.914 nan 8.310 nan 0.000 0.666 284 G N 1.579 110.363 108.800 -0.025 0.000 2.716 284 G HA2 0.436 4.397 3.960 0.001 0.000 0.251 284 G HA3 0.436 4.397 3.960 0.001 0.000 0.251 284 G C -0.144 174.743 174.900 -0.020 0.000 1.224 284 G CA 0.157 45.236 45.100 -0.035 0.000 0.891 284 G HN 0.824 nan 8.290 nan 0.000 0.561 285 N N -2.367 116.318 118.700 -0.024 0.000 3.038 285 N HA 0.703 5.444 4.740 0.001 0.000 0.307 285 N C -0.900 174.662 175.510 0.086 0.000 1.441 285 N CA -1.023 52.050 53.050 0.038 0.000 0.772 285 N CB 1.705 40.242 38.487 0.082 0.000 1.651 285 N HN 0.396 nan 8.380 nan 0.000 0.593 286 M N 0.512 120.244 119.600 0.221 0.000 2.446 286 M HA 0.381 4.862 4.480 0.001 0.000 0.294 286 M C -1.776 174.909 176.300 0.642 0.000 1.158 286 M CA -0.381 55.122 55.300 0.340 0.000 0.899 286 M CB 2.857 35.570 32.600 0.189 0.000 1.687 286 M HN 0.489 nan 8.290 nan 0.000 0.455 287 F N 4.107 124.282 119.950 0.374 0.000 2.430 287 F HA 0.441 4.968 4.527 0.001 0.000 0.362 287 F C -2.086 173.988 175.800 0.455 0.000 1.103 287 F CA -1.859 56.418 58.000 0.461 0.000 1.045 287 F CB 1.670 41.033 39.000 0.606 0.000 1.276 287 F HN 0.226 nan 8.300 nan 0.000 0.444 288 P HA 0.188 nan 4.420 nan 0.000 0.276 288 P C -0.009 177.376 177.300 0.141 0.000 1.244 288 P CA -0.257 62.581 63.100 -0.437 0.000 0.801 288 P CB 1.913 33.192 31.700 -0.702 0.000 1.006 289 T N 0.857 115.358 114.554 -0.088 0.000 2.901 289 T HA 0.136 4.487 4.350 0.001 0.000 0.252 289 T C 1.100 175.781 174.700 -0.032 0.000 1.035 289 T CA 1.111 63.247 62.100 0.060 0.000 1.142 289 T CB -0.415 68.403 68.868 -0.083 0.000 0.869 289 T HN 0.554 nan 8.240 nan 0.000 0.442 290 I N -1.860 118.518 120.570 -0.320 0.000 3.042 290 I HA 0.839 5.010 4.170 0.001 0.000 0.310 290 I C -0.558 175.180 176.117 -0.633 0.000 1.117 290 I CA -1.381 59.511 61.300 -0.680 0.000 1.003 290 I CB 2.036 39.785 38.000 -0.418 0.000 1.228 290 I HN 0.017 nan 8.210 nan 0.000 0.443 291 G N 1.250 109.615 108.800 -0.725 0.000 2.683 291 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 291 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 291 G C -1.831 173.034 174.900 -0.058 0.000 1.432 291 G CA -0.427 44.555 45.100 -0.196 0.000 0.978 291 G HN 0.562 nan 8.290 nan 0.000 0.513 292 D N 1.661 122.140 120.400 0.132 0.000 2.349 292 D HA 0.362 5.003 4.640 0.001 0.000 0.232 292 D C 0.076 176.510 176.300 0.224 0.000 1.071 292 D CA -0.107 53.983 54.000 0.151 0.000 0.832 292 D CB 2.220 43.188 40.800 0.281 0.000 1.086 292 D HN 0.114 nan 8.370 nan 0.000 0.504 293 V N 3.444 123.446 119.914 0.147 0.000 2.465 293 V HA 0.221 4.342 4.120 0.001 0.000 0.279 293 V C -0.173 175.899 176.094 -0.037 0.000 1.045 293 V CA -0.401 62.006 62.300 0.178 0.000 0.938 293 V CB 0.932 32.919 31.823 0.273 0.000 0.986 293 V HN 0.480 nan 8.190 nan 0.000 0.467 294 H N 4.584 123.512 119.070 -0.237 0.000 2.495 294 H HA 0.793 5.350 4.556 0.001 0.000 0.348 294 H C -0.335 174.536 175.328 -0.763 0.000 1.113 294 H CA -0.546 55.138 56.048 -0.606 0.000 1.195 294 H CB 1.624 30.644 29.762 -1.237 0.000 1.521 294 H HN 0.667 nan 8.280 nan 0.000 0.509 295 L N 0.197 121.121 121.223 -0.498 0.000 2.409 295 L HA 1.038 5.379 4.340 0.001 0.000 0.262 295 L C -1.121 175.545 176.870 -0.340 0.000 0.992 295 L CA -1.189 53.277 54.840 -0.623 0.000 0.817 295 L CB 2.256 43.847 42.059 -0.780 0.000 1.350 295 L HN 0.683 nan 8.230 nan 0.000 0.411 296 A N 2.263 124.812 122.820 -0.453 0.000 2.574 296 A HA 0.951 5.272 4.320 0.001 0.000 0.297 296 A C -3.044 174.166 177.584 -0.623 0.000 1.062 296 A CA -1.375 50.298 52.037 -0.605 0.000 0.686 296 A CB 1.986 20.900 19.000 -0.143 0.000 1.285 296 A HN 0.556 nan 8.150 nan 0.000 0.403 297 P HA 0.556 nan 4.420 nan 0.000 0.278 297 P C -1.016 176.139 177.300 -0.242 0.000 1.238 297 P CA 0.091 62.861 63.100 -0.550 0.000 0.794 297 P CB 0.508 31.876 31.700 -0.552 0.000 0.955 298 F N -1.571 118.203 119.950 -0.293 0.000 2.613 298 F HA 0.746 5.274 4.527 0.002 0.000 0.314 298 F C -0.876 174.849 175.800 -0.125 0.000 1.075 298 F CA -1.066 56.806 58.000 -0.214 0.000 0.945 298 F CB 1.611 40.431 39.000 -0.298 0.000 1.310 298 F HN 0.197 nan 8.300 nan 0.000 0.467 299 T N 1.476 116.119 114.554 0.149 0.000 2.807 299 T HA 0.463 4.814 4.350 0.001 0.000 0.279 299 T C -1.885 173.061 174.700 0.411 0.000 0.993 299 T CA -0.221 62.006 62.100 0.211 0.000 0.970 299 T CB 0.739 69.647 68.868 0.067 0.000 0.950 299 T HN 0.802 nan 8.240 nan 0.000 0.441 300 D N 3.381 124.106 120.400 0.542 0.000 2.362 300 D HA 0.189 4.830 4.640 0.001 0.000 0.232 300 D C 0.606 176.879 176.300 -0.045 0.000 1.329 300 D CA -0.348 53.800 54.000 0.246 0.000 0.944 300 D CB 1.552 42.507 40.800 0.257 0.000 1.471 300 D HN 0.559 nan 8.370 nan 0.000 0.533 301 E N 1.737 121.929 120.200 -0.014 0.000 2.051 301 E HA -0.188 4.163 4.350 0.001 0.000 0.192 301 E C 2.075 178.679 176.600 0.007 0.000 0.991 301 E CA 2.507 58.865 56.400 -0.069 0.000 0.799 301 E CB 0.107 29.857 29.700 0.082 0.000 0.748 301 E HN 0.588 nan 8.360 nan 0.000 0.449 302 Q N 0.234 120.055 119.800 0.036 0.000 2.096 302 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 302 Q C 2.248 178.267 176.000 0.032 0.000 0.982 302 Q CA 1.853 57.681 55.803 0.042 0.000 0.850 302 Q CB -1.123 27.640 28.738 0.041 0.000 0.901 302 Q HN 0.381 nan 8.270 nan 0.000 0.422 303 L N -1.111 120.132 121.223 0.034 0.000 2.056 303 L HA -0.013 4.328 4.340 0.001 0.000 0.207 303 L C 2.403 179.275 176.870 0.003 0.000 1.078 303 L CA 2.305 57.161 54.840 0.028 0.000 0.749 303 L CB -0.748 41.348 42.059 0.062 0.000 0.901 303 L HN 0.588 nan 8.230 nan 0.000 0.433 304 Y N -0.251 119.985 120.300 -0.106 0.000 2.145 304 Y HA -0.307 4.244 4.550 0.001 0.000 0.286 304 Y C 2.676 178.623 175.900 0.078 0.000 1.145 304 Y CA 2.489 60.561 58.100 -0.047 0.000 1.148 304 Y CB -0.184 38.150 38.460 -0.210 0.000 0.981 304 Y HN 0.346 nan 8.280 nan 0.000 0.507 305 M N 0.138 119.839 119.600 0.167 0.000 2.117 305 M HA -0.215 4.266 4.480 0.001 0.000 0.262 305 M C 2.135 178.450 176.300 0.026 0.000 1.065 305 M CA 2.261 57.655 55.300 0.158 0.000 1.114 305 M CB -0.378 32.307 32.600 0.142 0.000 1.361 305 M HN 0.359 nan 8.290 nan 0.000 0.408 306 E N -0.156 120.012 120.200 -0.054 0.000 2.136 306 E HA -0.305 4.046 4.350 0.001 0.000 0.202 306 E C 2.037 178.458 176.600 -0.299 0.000 1.019 306 E CA 2.036 58.353 56.400 -0.137 0.000 0.819 306 E CB 0.009 29.637 29.700 -0.119 0.000 0.739 306 E HN 0.615 nan 8.360 nan 0.000 0.458 307 Q N -0.481 119.049 119.800 -0.450 0.000 2.030 307 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 307 Q C 2.154 177.795 176.000 -0.599 0.000 0.986 307 Q CA 1.554 56.910 55.803 -0.744 0.000 0.843 307 Q CB -0.613 27.394 28.738 -1.218 0.000 0.904 307 Q HN 0.409 nan 8.270 nan 0.000 0.420 308 F N 1.082 120.886 119.950 -0.243 0.000 2.206 308 F HA -0.157 4.371 4.527 0.002 0.000 0.298 308 F C 2.737 178.489 175.800 -0.081 0.000 1.090 308 F CA 1.432 59.371 58.000 -0.102 0.000 1.323 308 F CB -0.709 38.261 39.000 -0.051 0.000 1.028 308 F HN 0.203 nan 8.300 nan 0.000 0.492 309 T N -1.331 113.256 114.554 0.054 0.000 2.720 309 T HA -0.214 4.136 4.350 0.001 0.000 0.268 309 T C 1.919 176.602 174.700 -0.028 0.000 1.037 309 T CA 1.391 63.506 62.100 0.025 0.000 1.144 309 T CB -0.407 68.461 68.868 -0.001 0.000 0.864 309 T HN 0.220 nan 8.240 nan 0.000 0.444 310 K N 1.418 121.698 120.400 -0.200 0.000 1.978 310 K HA 0.077 4.398 4.320 0.001 0.000 0.214 310 K C 2.875 179.439 176.600 -0.059 0.000 1.049 310 K CA 1.395 57.497 56.287 -0.308 0.000 0.939 310 K CB -0.676 31.297 32.500 -0.879 0.000 0.721 310 K HN 0.455 nan 8.250 nan 0.000 0.441 311 A N 1.948 124.728 122.820 -0.066 0.000 2.019 311 A HA -0.163 4.158 4.320 0.001 0.000 0.219 311 A C 1.628 179.463 177.584 0.418 0.000 1.164 311 A CA 1.505 53.741 52.037 0.331 0.000 0.644 311 A CB -0.469 18.664 19.000 0.221 0.000 0.805 311 A HN 0.270 nan 8.150 nan 0.000 0.449 312 N N -0.968 117.898 118.700 0.276 0.000 2.573 312 N HA -0.099 4.642 4.740 0.001 0.000 0.187 312 N C 1.093 176.760 175.510 0.261 0.000 1.107 312 N CA 0.778 53.992 53.050 0.274 0.000 0.918 312 N CB -0.602 38.007 38.487 0.204 0.000 0.966 312 N HN 0.642 nan 8.380 nan 0.000 0.448 313 F N -0.296 119.707 119.950 0.087 0.000 2.161 313 F HA -0.154 4.374 4.527 0.002 0.000 0.300 313 F C 1.388 177.084 175.800 -0.173 0.000 1.089 313 F CA 1.235 59.172 58.000 -0.106 0.000 1.282 313 F CB -0.303 38.538 39.000 -0.264 0.000 1.010 313 F HN -0.010 nan 8.300 nan 0.000 0.485 314 W N -1.335 119.937 121.300 -0.047 0.000 2.800 314 W HA -0.010 4.650 4.660 0.001 0.000 0.249 314 W C 0.853 177.361 176.519 -0.018 0.000 1.294 314 W CA 0.308 57.580 57.345 -0.122 0.000 1.402 314 W CB -0.826 28.687 29.460 0.089 0.000 1.126 314 W HN -0.003 nan 8.180 nan 0.000 0.652 315 Y N 2.216 122.564 120.300 0.080 0.000 2.930 315 Y HA 0.188 4.739 4.550 0.001 0.000 0.386 315 Y C 0.105 175.995 175.900 -0.016 0.000 1.185 315 Y CA -0.022 58.113 58.100 0.059 0.000 1.922 315 Y CB -0.796 37.719 38.460 0.092 0.000 2.006 315 Y HN -0.137 nan 8.280 nan 0.000 0.431 316 Q N 2.762 122.475 119.800 -0.145 0.000 2.321 316 Q HA 0.224 4.565 4.340 0.001 0.000 0.270 316 Q C -1.991 173.925 176.000 -0.140 0.000 1.032 316 Q CA -2.143 53.562 55.803 -0.163 0.000 0.784 316 Q CB 2.098 30.738 28.738 -0.162 0.000 1.264 316 Q HN 0.209 nan 8.270 nan 0.000 0.448 317 P HA -0.032 nan 4.420 nan 0.000 0.231 317 P C 0.358 177.636 177.300 -0.036 0.000 1.168 317 P CA 0.595 63.638 63.100 -0.095 0.000 0.779 317 P CB 0.563 32.197 31.700 -0.109 0.000 0.844 318 S N -0.895 114.793 115.700 -0.020 0.000 2.593 318 S HA 0.278 4.749 4.470 0.001 0.000 0.178 318 S C -0.901 173.708 174.600 0.015 0.000 1.114 318 S CA -0.692 57.507 58.200 -0.002 0.000 1.199 318 S CB -1.103 62.078 63.200 -0.031 0.000 1.564 318 S HN -0.069 nan 8.310 nan 0.000 0.407 319 F N 3.420 123.312 119.950 -0.096 0.000 2.462 319 F HA 0.339 4.867 4.527 0.001 0.000 0.360 319 F C 0.764 176.605 175.800 0.067 0.000 1.134 319 F CA 0.499 58.458 58.000 -0.069 0.000 1.148 319 F CB -0.322 38.591 39.000 -0.145 0.000 1.147 319 F HN 0.661 nan 8.300 nan 0.000 0.550 320 H N 3.333 122.117 119.070 -0.477 0.000 2.655 320 H HA -0.163 4.394 4.556 0.001 0.000 0.313 320 H C 1.312 176.561 175.328 -0.131 0.000 1.141 320 H CA 0.932 56.782 56.048 -0.331 0.000 1.138 320 H CB -1.391 28.119 29.762 -0.419 0.000 1.446 320 H HN 1.122 nan 8.280 nan 0.000 0.415 321 G N -1.859 106.926 108.800 -0.024 0.000 2.143 321 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 321 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 321 G C 0.036 174.960 174.900 0.040 0.000 0.991 321 G CA 0.153 45.255 45.100 0.003 0.000 0.689 321 G HN 0.622 nan 8.290 nan 0.000 0.522 322 V N 0.276 120.238 119.914 0.081 0.000 2.540 322 V HA 0.570 4.691 4.120 0.001 0.000 0.302 322 V C -0.343 175.805 176.094 0.090 0.000 1.035 322 V CA -0.951 61.410 62.300 0.102 0.000 0.873 322 V CB 2.008 33.926 31.823 0.158 0.000 0.992 322 V HN 0.271 nan 8.190 nan 0.000 0.428 323 D N 3.651 124.087 120.400 0.060 0.000 2.339 323 D HA 0.335 4.976 4.640 0.001 0.000 0.241 323 D C 0.597 176.938 176.300 0.069 0.000 1.183 323 D CA -0.038 53.983 54.000 0.035 0.000 0.859 323 D CB 1.288 42.096 40.800 0.013 0.000 1.067 323 D HN 0.465 nan 8.370 nan 0.000 0.484 324 L N 2.643 123.904 121.223 0.064 0.000 2.585 324 L HA 0.010 4.351 4.340 0.001 0.000 0.226 324 L C 2.303 179.312 176.870 0.231 0.000 1.113 324 L CA 0.108 55.053 54.840 0.176 0.000 0.876 324 L CB -0.223 41.892 42.059 0.094 0.000 1.072 324 L HN 0.353 nan 8.230 nan 0.000 0.468 325 S N 0.924 116.700 115.700 0.127 0.000 2.420 325 S HA -0.234 4.237 4.470 0.001 0.000 0.237 325 S C 2.094 176.824 174.600 0.216 0.000 1.023 325 S CA 1.040 59.356 58.200 0.193 0.000 0.991 325 S CB -0.399 62.796 63.200 -0.009 0.000 0.792 325 S HN 0.388 nan 8.310 nan 0.000 0.488 326 A N 0.951 123.854 122.820 0.138 0.000 2.172 326 A HA 0.308 4.629 4.320 0.001 0.000 0.216 326 A C 2.024 179.639 177.584 0.052 0.000 1.154 326 A CA 0.829 52.922 52.037 0.094 0.000 0.701 326 A CB -0.518 18.521 19.000 0.066 0.000 0.789 326 A HN 0.589 nan 8.150 nan 0.000 0.465 327 L N -1.538 119.713 121.223 0.047 0.000 2.640 327 L HA 0.120 4.461 4.340 0.001 0.000 0.230 327 L C 2.393 179.142 176.870 -0.202 0.000 1.123 327 L CA -0.172 54.581 54.840 -0.145 0.000 0.900 327 L CB -0.186 41.667 42.059 -0.343 0.000 1.146 327 L HN 0.330 nan 8.230 nan 0.000 0.484 328 R N 1.201 121.732 120.500 0.052 0.000 2.094 328 R HA -0.167 4.174 4.340 0.001 0.000 0.239 328 R C 1.994 178.308 176.300 0.024 0.000 1.137 328 R CA 2.011 58.185 56.100 0.124 0.000 0.943 328 R CB -0.682 29.775 30.300 0.262 0.000 0.850 328 R HN 0.371 nan 8.270 nan 0.000 0.433 329 G N -0.043 108.766 108.800 0.015 0.000 2.440 329 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 329 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 329 G C 1.597 176.471 174.900 -0.044 0.000 1.154 329 G CA 1.176 46.278 45.100 0.003 0.000 0.767 329 G HN 0.525 nan 8.290 nan 0.000 0.552 330 A N 0.933 123.689 122.820 -0.107 0.000 1.972 330 A HA 0.310 4.631 4.320 0.001 0.000 0.219 330 A C 2.769 180.228 177.584 -0.207 0.000 1.169 330 A CA 2.165 54.108 52.037 -0.156 0.000 0.635 330 A CB -0.604 18.274 19.000 -0.203 0.000 0.810 330 A HN 0.748 nan 8.150 nan 0.000 0.446 331 A N -0.548 122.111 122.820 -0.268 0.000 1.897 331 A HA 0.076 4.396 4.320 0.001 0.000 0.215 331 A C 2.205 179.786 177.584 -0.004 0.000 1.181 331 A CA 1.536 53.419 52.037 -0.257 0.000 0.620 331 A CB -0.910 17.892 19.000 -0.329 0.000 0.821 331 A HN 0.345 nan 8.150 nan 0.000 0.443 332 V N 0.959 120.912 119.914 0.063 0.000 2.252 332 V HA -0.312 3.809 4.120 0.001 0.000 0.249 332 V C 2.258 178.448 176.094 0.159 0.000 1.056 332 V CA 2.486 64.852 62.300 0.110 0.000 1.022 332 V CB -0.982 30.884 31.823 0.072 0.000 0.641 332 V HN 0.506 nan 8.190 nan 0.000 0.445 333 D N -0.378 120.055 120.400 0.055 0.000 2.106 333 D HA -0.217 4.424 4.640 0.001 0.000 0.191 333 D C 2.190 178.513 176.300 0.039 0.000 0.997 333 D CA 1.740 55.767 54.000 0.046 0.000 0.834 333 D CB -0.340 40.453 40.800 -0.012 0.000 0.956 333 D HN 0.586 nan 8.370 nan 0.000 0.448 334 E N -0.533 119.625 120.200 -0.070 0.000 2.038 334 E HA -0.213 4.138 4.350 0.001 0.000 0.195 334 E C 2.193 178.696 176.600 -0.163 0.000 1.000 334 E CA 0.981 57.284 56.400 -0.162 0.000 0.803 334 E CB -0.201 29.311 29.700 -0.313 0.000 0.750 334 E HN 0.440 nan 8.360 nan 0.000 0.448 335 Y N -0.994 119.237 120.300 -0.115 0.000 2.224 335 Y HA -0.192 4.358 4.550 0.001 0.000 0.289 335 Y C 2.059 177.792 175.900 -0.279 0.000 1.146 335 Y CA 0.989 58.939 58.100 -0.249 0.000 1.182 335 Y CB -0.109 38.134 38.460 -0.362 0.000 0.983 335 Y HN 0.094 nan 8.280 nan 0.000 0.524 336 F N -0.802 119.132 119.950 -0.028 0.000 2.661 336 F HA -0.021 4.507 4.527 0.002 0.000 0.298 336 F C 2.256 178.066 175.800 0.018 0.000 1.137 336 F CA 0.783 58.768 58.000 -0.024 0.000 1.454 336 F CB -0.089 38.889 39.000 -0.036 0.000 1.103 336 F HN -0.155 nan 8.300 nan 0.000 0.577 337 R N 0.656 121.242 120.500 0.143 0.000 2.275 337 R HA 0.010 4.351 4.340 0.001 0.000 0.199 337 R C 0.085 176.421 176.300 0.059 0.000 0.989 337 R CA 0.199 56.356 56.100 0.095 0.000 1.016 337 R CB 0.081 30.406 30.300 0.043 0.000 0.918 337 R HN 0.326 nan 8.270 nan 0.000 0.473 338 Q N 1.226 121.044 119.800 0.030 0.000 2.303 338 Q HA 0.345 4.685 4.340 0.001 0.000 0.257 338 Q C -2.522 173.497 176.000 0.033 0.000 0.941 338 Q CA -2.544 53.268 55.803 0.015 0.000 0.931 338 Q CB 1.353 30.090 28.738 -0.001 0.000 1.215 338 Q HN -0.094 nan 8.270 nan 0.000 0.437 339 P HA -0.001 nan 4.420 nan 0.000 0.271 339 P C -0.736 176.552 177.300 -0.019 0.000 1.216 339 P CA -0.227 62.887 63.100 0.024 0.000 0.776 339 P CB 0.670 32.365 31.700 -0.008 0.000 0.881 340 V N 4.651 124.580 119.914 0.024 0.000 2.364 340 V HA 0.117 4.238 4.120 0.001 0.000 0.272 340 V C 0.300 176.344 176.094 -0.083 0.000 1.036 340 V CA -0.442 61.861 62.300 0.005 0.000 0.880 340 V CB 1.330 33.203 31.823 0.083 0.000 0.991 340 V HN 0.237 nan 8.190 nan 0.000 0.460 341 V N 6.696 126.459 119.914 -0.252 0.000 2.348 341 V HA 0.552 4.672 4.120 0.001 0.000 0.270 341 V C -0.070 175.892 176.094 -0.220 0.000 1.037 341 V CA -0.068 62.084 62.300 -0.247 0.000 0.872 341 V CB 0.780 32.316 31.823 -0.477 0.000 1.002 341 V HN 1.139 nan 8.190 nan 0.000 0.464 342 D N 2.700 123.068 120.400 -0.053 0.000 3.010 342 D HA 0.231 4.872 4.640 0.001 0.000 0.353 342 D C -0.614 175.804 176.300 0.198 0.000 1.415 342 D CA -0.417 53.568 54.000 -0.025 0.000 0.864 342 D CB 1.779 42.536 40.800 -0.072 0.000 1.445 342 D HN 0.324 nan 8.370 nan 0.000 0.516 343 T N -1.295 113.368 114.554 0.182 0.000 2.940 343 T HA 0.800 5.151 4.350 0.001 0.000 0.288 343 T C -1.293 173.433 174.700 0.043 0.000 1.045 343 T CA -0.641 61.462 62.100 0.005 0.000 1.018 343 T CB 0.476 69.319 68.868 -0.042 0.000 1.151 343 T HN 0.390 nan 8.240 nan 0.000 0.529 344 F N -0.235 119.693 119.950 -0.036 0.000 2.645 344 F HA 0.596 5.124 4.527 0.002 0.000 0.310 344 F C -0.528 175.230 175.800 -0.070 0.000 1.102 344 F CA -1.430 56.534 58.000 -0.061 0.000 0.952 344 F CB 0.582 39.521 39.000 -0.101 0.000 1.326 344 F HN 0.327 nan 8.300 nan 0.000 0.456 345 D N 2.215 122.707 120.400 0.154 0.000 2.399 345 D HA 0.085 4.725 4.640 0.001 0.000 0.241 345 D C 1.504 177.906 176.300 0.170 0.000 1.133 345 D CA -0.056 53.990 54.000 0.078 0.000 0.890 345 D CB 1.259 42.093 40.800 0.057 0.000 1.201 345 D HN 0.723 nan 8.370 nan 0.000 0.432 346 I N 1.925 122.534 120.570 0.066 0.000 2.830 346 I HA -0.096 4.075 4.170 0.001 0.000 0.263 346 I C 1.784 177.961 176.117 0.100 0.000 1.230 346 I CA 0.777 62.131 61.300 0.091 0.000 1.480 346 I CB -0.606 37.386 38.000 -0.013 0.000 1.095 346 I HN 0.387 nan 8.210 nan 0.000 0.455 347 R N 2.001 122.541 120.500 0.066 0.000 2.241 347 R HA -0.091 4.250 4.340 0.001 0.000 0.224 347 R C 2.298 178.618 176.300 0.032 0.000 1.101 347 R CA 1.622 57.740 56.100 0.030 0.000 0.995 347 R CB -0.376 29.925 30.300 0.002 0.000 0.870 347 R HN 0.749 nan 8.270 nan 0.000 0.463 348 I N -1.554 119.061 120.570 0.076 0.000 3.578 348 I HA 0.081 4.252 4.170 0.001 0.000 0.295 348 I C -0.460 175.711 176.117 0.090 0.000 1.280 348 I CA -0.151 61.192 61.300 0.072 0.000 1.347 348 I CB 0.176 38.206 38.000 0.049 0.000 1.051 348 I HN -0.131 nan 8.210 nan 0.000 0.460 349 L N 1.997 123.286 121.223 0.109 0.000 2.361 349 L HA 0.219 4.560 4.340 0.001 0.000 0.278 349 L C 1.069 178.015 176.870 0.127 0.000 1.113 349 L CA 0.381 55.290 54.840 0.115 0.000 0.849 349 L CB 1.013 43.169 42.059 0.162 0.000 1.155 349 L HN 0.301 nan 8.230 nan 0.000 0.452 350 M N 2.380 122.007 119.600 0.044 0.000 2.476 350 M HA 0.255 4.736 4.480 0.001 0.000 0.262 350 M C 0.523 176.815 176.300 -0.013 0.000 1.111 350 M CA 0.385 55.714 55.300 0.048 0.000 1.127 350 M CB -0.418 32.151 32.600 -0.052 0.000 1.376 350 M HN 0.628 nan 8.290 nan 0.000 0.465 351 A N -0.353 122.422 122.820 -0.076 0.000 2.609 351 A HA 0.651 4.972 4.320 0.001 0.000 0.291 351 A C -0.333 177.254 177.584 0.005 0.000 1.096 351 A CA -0.631 51.376 52.037 -0.050 0.000 0.684 351 A CB 0.626 19.596 19.000 -0.049 0.000 1.282 351 A HN 0.149 nan 8.150 nan 0.000 0.412 352 K N 0.672 121.129 120.400 0.095 0.000 2.448 352 K HA 0.530 4.851 4.320 0.001 0.000 0.278 352 K C 0.591 177.326 176.600 0.225 0.000 1.009 352 K CA 0.399 56.781 56.287 0.158 0.000 0.995 352 K CB -0.432 32.161 32.500 0.155 0.000 0.917 352 K HN 2.088 nan 8.250 nan 0.000 0.481 353 S N 0.367 116.219 115.700 0.253 0.000 2.562 353 S HA 0.375 4.846 4.470 0.001 0.000 0.281 353 S C 0.538 175.295 174.600 0.262 0.000 1.333 353 S CA -0.198 58.155 58.200 0.255 0.000 1.052 353 S CB 0.421 63.757 63.200 0.228 0.000 0.884 353 S HN 1.541 nan 8.310 nan 0.000 0.506 354 V N 0.404 120.484 119.914 0.276 0.000 2.904 354 V HA 0.624 4.745 4.120 0.001 0.000 0.305 354 V C -0.023 176.023 176.094 -0.079 0.000 1.067 354 V CA -0.954 61.387 62.300 0.068 0.000 1.044 354 V CB 0.834 32.627 31.823 -0.050 0.000 1.050 354 V HN 1.035 nan 8.190 nan 0.000 0.475 355 K N 1.613 121.932 120.400 -0.135 0.000 2.259 355 K HA 0.504 4.825 4.320 0.001 0.000 0.252 355 K C -2.077 174.482 176.600 -0.069 0.000 0.936 355 K CA -0.822 55.284 56.287 -0.300 0.000 0.810 355 K CB 1.966 34.259 32.500 -0.345 0.000 1.143 355 K HN 0.893 nan 8.250 nan 0.000 0.427 356 Y N 1.459 121.666 120.300 -0.154 0.000 2.361 356 Y HA 0.328 4.879 4.550 0.001 0.000 0.337 356 Y C -1.256 174.633 175.900 -0.018 0.000 0.965 356 Y CA -0.378 57.697 58.100 -0.040 0.000 1.091 356 Y CB 1.989 40.471 38.460 0.037 0.000 1.182 356 Y HN 0.453 nan 8.280 nan 0.000 0.450 357 T N 6.227 120.434 114.554 -0.578 0.000 2.779 357 T HA 0.478 4.829 4.350 0.001 0.000 0.280 357 T C -1.117 173.320 174.700 -0.438 0.000 0.987 357 T CA -0.587 61.295 62.100 -0.363 0.000 0.966 357 T CB 1.081 69.795 68.868 -0.256 0.000 0.933 357 T HN 0.398 nan 8.240 nan 0.000 0.442 358 V N 4.472 124.228 119.914 -0.264 0.000 2.334 358 V HA 0.347 4.468 4.120 0.001 0.000 0.281 358 V C 0.281 176.071 176.094 -0.507 0.000 1.016 358 V CA -1.071 61.090 62.300 -0.232 0.000 0.832 358 V CB 1.071 32.950 31.823 0.094 0.000 0.999 358 V HN 0.771 nan 8.190 nan 0.000 0.439 359 N N 4.586 123.092 118.700 -0.323 0.000 2.448 359 N HA 0.185 4.926 4.740 0.001 0.000 0.250 359 N C 0.638 176.051 175.510 -0.162 0.000 1.136 359 N CA -0.358 52.513 53.050 -0.299 0.000 0.953 359 N CB 0.328 38.718 38.487 -0.163 0.000 1.251 359 N HN 0.421 nan 8.380 nan 0.000 0.502 360 F N 1.990 121.948 119.950 0.013 0.000 2.307 360 F HA -0.102 4.426 4.527 0.002 0.000 0.301 360 F C 1.767 177.543 175.800 -0.040 0.000 1.076 360 F CA 0.310 58.322 58.000 0.020 0.000 1.383 360 F CB -0.351 38.705 39.000 0.094 0.000 1.055 360 F HN 0.425 nan 8.300 nan 0.000 0.526 361 L N -0.481 120.801 121.223 0.100 0.000 2.240 361 L HA -0.057 4.284 4.340 0.001 0.000 0.211 361 L C 1.931 178.807 176.870 0.009 0.000 1.106 361 L CA 1.670 56.534 54.840 0.039 0.000 0.793 361 L CB -0.448 41.624 42.059 0.022 0.000 0.927 361 L HN 0.098 nan 8.230 nan 0.000 0.446 362 E N -1.446 118.757 120.200 0.005 0.000 2.434 362 E HA 0.279 4.630 4.350 0.001 0.000 0.207 362 E C 0.686 177.287 176.600 0.002 0.000 0.929 362 E CA 0.206 56.601 56.400 -0.008 0.000 1.001 362 E CB 0.361 30.047 29.700 -0.023 0.000 1.016 362 E HN 0.351 nan 8.360 nan 0.000 0.502 363 A N 1.691 124.529 122.820 0.030 0.000 2.498 363 A HA 0.434 4.755 4.320 0.001 0.000 0.239 363 A C 0.273 177.877 177.584 0.032 0.000 1.068 363 A CA 0.305 52.371 52.037 0.049 0.000 0.766 363 A CB 0.083 19.155 19.000 0.120 0.000 1.003 363 A HN 0.151 nan 8.150 nan 0.000 0.497 364 K N 1.271 121.678 120.400 0.012 0.000 2.098 364 K HA 0.448 4.769 4.320 0.001 0.000 0.258 364 K C 0.655 177.246 176.600 -0.015 0.000 0.973 364 K CA 0.146 56.427 56.287 -0.010 0.000 0.898 364 K CB 0.303 32.790 32.500 -0.022 0.000 1.057 364 K HN 0.967 nan 8.250 nan 0.000 0.447 365 E N 0.177 120.361 120.200 -0.027 0.000 2.338 365 E HA -0.052 4.299 4.350 0.001 0.000 0.197 365 E C 1.650 178.099 176.600 -0.252 0.000 1.007 365 E CA 1.258 57.625 56.400 -0.055 0.000 0.849 365 E CB -0.021 29.694 29.700 0.025 0.000 0.774 365 E HN 0.680 nan 8.360 nan 0.000 0.506 366 G N 1.238 109.908 108.800 -0.216 0.000 2.443 366 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 366 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 366 G C 1.070 175.829 174.900 -0.235 0.000 1.131 366 G CA 0.809 45.729 45.100 -0.299 0.000 0.775 366 G HN 0.195 nan 8.290 nan 0.000 0.547 367 D N 0.558 120.888 120.400 -0.116 0.000 2.265 367 D HA -0.064 4.577 4.640 0.001 0.000 0.208 367 D C 2.194 178.461 176.300 -0.056 0.000 0.977 367 D CA 0.513 54.488 54.000 -0.041 0.000 0.871 367 D CB -0.035 40.773 40.800 0.013 0.000 0.925 367 D HN 0.338 nan 8.370 nan 0.000 0.485 368 L N -0.459 120.689 121.223 -0.125 0.000 2.611 368 L HA 0.104 4.445 4.340 0.001 0.000 0.229 368 L C 1.472 178.376 176.870 0.056 0.000 1.137 368 L CA 0.165 54.962 54.840 -0.072 0.000 0.901 368 L CB -0.241 41.825 42.059 0.013 0.000 1.098 368 L HN 0.107 nan 8.230 nan 0.000 0.456 369 H N -0.807 118.285 119.070 0.037 0.000 2.465 369 H HA 0.062 4.618 4.556 0.001 0.000 0.289 369 H C 2.289 177.629 175.328 0.019 0.000 1.022 369 H CA 0.438 56.492 56.048 0.009 0.000 1.340 369 H CB 0.810 30.568 29.762 -0.007 0.000 1.437 369 H HN 0.169 nan 8.280 nan 0.000 0.539 370 R N 0.479 121.056 120.500 0.129 0.000 2.144 370 R HA 0.151 4.492 4.340 0.001 0.000 0.195 370 R C -0.005 176.303 176.300 0.013 0.000 1.077 370 R CA 0.172 56.315 56.100 0.071 0.000 1.120 370 R CB 0.641 30.970 30.300 0.049 0.000 1.060 370 R HN 0.148 nan 8.270 nan 0.000 0.520 371 I N 3.142 123.690 120.570 -0.036 0.000 7.519 371 I HA -0.259 3.912 4.170 0.001 0.000 0.126 371 I C -0.922 175.070 176.117 -0.207 0.000 1.690 371 I CA 0.651 61.858 61.300 -0.155 0.000 2.282 371 I CB 0.005 37.805 38.000 -0.333 0.000 3.386 371 I HN 0.395 nan 8.210 nan 0.000 0.238 372 E N 8.009 128.116 120.200 -0.154 0.000 2.174 372 E HA 0.525 4.876 4.350 0.001 0.000 0.282 372 E C -0.620 175.859 176.600 -0.201 0.000 0.992 372 E CA -0.804 55.521 56.400 -0.125 0.000 0.803 372 E CB 0.867 30.541 29.700 -0.043 0.000 1.090 372 E HN 0.552 nan 8.360 nan 0.000 0.396 373 I N 7.735 128.207 120.570 -0.163 0.000 2.428 373 I HA 0.288 4.459 4.170 0.001 0.000 0.279 373 I C -2.158 173.990 176.117 0.052 0.000 1.040 373 I CA -2.228 59.011 61.300 -0.102 0.000 1.171 373 I CB 1.220 39.157 38.000 -0.106 0.000 1.312 373 I HN 0.341 nan 8.210 nan 0.000 0.470 374 P HA 0.344 nan 4.420 nan 0.000 0.276 374 P C -1.028 176.234 177.300 -0.064 0.000 1.244 374 P CA -0.069 62.959 63.100 -0.120 0.000 0.801 374 P CB 0.820 32.451 31.700 -0.115 0.000 1.006 375 F N -2.064 117.757 119.950 -0.215 0.000 2.628 375 F HA 0.617 5.145 4.527 0.001 0.000 0.309 375 F C -0.905 174.614 175.800 -0.469 0.000 1.108 375 F CA -1.052 56.681 58.000 -0.445 0.000 0.971 375 F CB 2.009 40.593 39.000 -0.692 0.000 1.279 375 F HN 0.010 nan 8.300 nan 0.000 0.441 376 K N 3.772 123.960 120.400 -0.352 0.000 2.701 376 K HA 0.329 4.650 4.320 0.001 0.000 0.212 376 K C -1.776 174.525 176.600 -0.499 0.000 1.035 376 K CA -0.431 55.652 56.287 -0.340 0.000 1.048 376 K CB 1.161 33.508 32.500 -0.256 0.000 1.234 376 K HN 0.495 nan 8.250 nan 0.000 0.540 377 F N 1.975 121.850 119.950 -0.125 0.000 2.443 377 F HA 0.156 4.684 4.527 0.001 0.000 0.353 377 F C 1.196 176.788 175.800 -0.345 0.000 1.101 377 F CA -0.102 57.785 58.000 -0.189 0.000 1.226 377 F CB 0.507 39.469 39.000 -0.063 0.000 1.140 377 F HN 0.256 nan 8.300 nan 0.000 0.557 378 H N 4.649 123.851 119.070 0.220 0.000 2.673 378 H HA 0.230 4.787 4.556 0.001 0.000 0.293 378 H C -0.118 175.244 175.328 0.058 0.000 1.065 378 H CA -0.796 55.313 56.048 0.102 0.000 1.236 378 H CB 0.713 30.512 29.762 0.061 0.000 1.389 378 H HN 0.342 nan 8.280 nan 0.000 0.481 379 M N 3.585 123.250 119.600 0.107 0.000 2.284 379 M HA -0.109 4.372 4.480 0.001 0.000 0.351 379 M C 1.036 177.311 176.300 -0.041 0.000 1.443 379 M CA -0.240 55.067 55.300 0.012 0.000 1.031 379 M CB 0.342 32.925 32.600 -0.028 0.000 1.893 379 M HN 0.432 nan 8.290 nan 0.000 0.456 380 L N 3.361 124.503 121.223 -0.135 0.000 2.162 380 L HA 0.028 4.369 4.340 0.001 0.000 0.205 380 L C 0.956 177.553 176.870 -0.454 0.000 1.086 380 L CA 1.442 56.080 54.840 -0.337 0.000 0.778 380 L CB -0.469 41.275 42.059 -0.526 0.000 0.928 380 L HN 0.549 nan 8.230 nan 0.000 0.446 381 H N -1.928 117.136 119.070 -0.010 0.000 2.679 381 H HA 0.468 5.025 4.556 0.001 0.000 0.367 381 H C -0.313 174.989 175.328 -0.045 0.000 1.162 381 H CA -0.827 55.212 56.048 -0.016 0.000 1.181 381 H CB 1.482 31.240 29.762 -0.007 0.000 1.693 381 H HN -0.145 nan 8.280 nan 0.000 0.538 382 S N 0.691 116.454 115.700 0.105 0.000 2.513 382 S HA 0.629 5.100 4.470 0.001 0.000 0.276 382 S C 0.703 175.323 174.600 0.034 0.000 1.254 382 S CA -0.131 58.080 58.200 0.019 0.000 1.053 382 S CB 1.410 64.644 63.200 0.057 0.000 0.958 382 S HN 0.938 nan 8.310 nan 0.000 0.491 383 G N 1.369 110.151 108.800 -0.031 0.000 2.323 383 G HA2 0.381 4.342 3.960 0.001 0.000 0.291 383 G HA3 0.381 4.342 3.960 0.001 0.000 0.291 383 G C -2.210 172.669 174.900 -0.036 0.000 1.278 383 G CA -0.984 44.130 45.100 0.023 0.000 0.860 383 G HN 0.532 nan 8.290 nan 0.000 0.504 384 L N 0.843 122.022 121.223 -0.073 0.000 2.272 384 L HA 0.548 4.889 4.340 0.001 0.000 0.289 384 L C 0.377 176.972 176.870 -0.458 0.000 1.032 384 L CA -0.710 53.992 54.840 -0.230 0.000 0.810 384 L CB 1.764 43.635 42.059 -0.312 0.000 1.205 384 L HN 0.354 nan 8.230 nan 0.000 0.422 385 V N 3.500 123.201 119.914 -0.355 0.000 2.455 385 V HA 0.045 4.166 4.120 0.001 0.000 0.273 385 V C 0.558 176.353 176.094 -0.499 0.000 1.045 385 V CA -0.041 62.033 62.300 -0.377 0.000 0.976 385 V CB 0.459 32.199 31.823 -0.139 0.000 0.993 385 V HN 0.738 nan 8.190 nan 0.000 0.475 386 H N 2.590 121.333 119.070 -0.546 0.000 2.622 386 H HA 0.516 5.073 4.556 0.001 0.000 0.269 386 H C 1.010 175.786 175.328 -0.921 0.000 0.977 386 H CA 0.610 56.350 56.048 -0.512 0.000 1.179 386 H CB 1.000 30.590 29.762 -0.286 0.000 1.458 386 H HN 0.900 nan 8.280 nan 0.000 0.531 387 G N -0.308 107.537 108.800 -1.592 0.000 2.333 387 G HA2 0.200 4.161 3.960 0.001 0.000 0.288 387 G HA3 0.200 4.161 3.960 0.001 0.000 0.288 387 G C -2.004 172.125 174.900 -1.285 0.000 1.286 387 G CA -1.027 42.967 45.100 -1.843 0.000 0.865 387 G HN 0.013 nan 8.290 nan 0.000 0.506 388 L N 0.610 121.581 121.223 -0.420 0.000 2.341 388 L HA 0.741 5.081 4.340 0.001 0.000 0.278 388 L C 0.604 177.616 176.870 0.236 0.000 1.005 388 L CA -0.979 53.784 54.840 -0.128 0.000 0.818 388 L CB 1.935 43.862 42.059 -0.219 0.000 1.259 388 L HN 0.921 nan 8.230 nan 0.000 0.418 389 A N 3.001 125.898 122.820 0.129 0.000 2.310 389 A HA 0.809 5.129 4.320 0.001 0.000 0.299 389 A C -1.112 176.479 177.584 0.013 0.000 1.147 389 A CA -0.106 52.016 52.037 0.142 0.000 0.818 389 A CB 0.343 19.386 19.000 0.072 0.000 1.096 389 A HN 0.490 nan 8.150 nan 0.000 0.495 390 F N 0.445 120.593 119.950 0.328 0.000 2.551 390 F HA 0.692 5.220 4.527 0.001 0.000 0.316 390 F C -0.164 175.934 175.800 0.498 0.000 1.089 390 F CA -0.204 57.943 58.000 0.245 0.000 0.915 390 F CB 1.825 40.945 39.000 0.199 0.000 1.186 390 F HN 0.910 nan 8.300 nan 0.000 0.456 391 W N 2.424 123.996 121.300 0.453 0.000 2.940 391 W HA 0.804 5.464 4.660 0.001 0.000 0.394 391 W C -2.294 174.481 176.519 0.427 0.000 1.155 391 W CA -2.046 55.512 57.345 0.354 0.000 1.165 391 W CB 0.897 30.442 29.460 0.141 0.000 1.492 391 W HN 0.492 nan 8.180 nan 0.000 0.593 392 F N -0.099 120.086 119.950 0.392 0.000 2.668 392 F HA 0.745 5.273 4.527 0.001 0.000 0.309 392 F C -1.467 174.469 175.800 0.227 0.000 1.117 392 F CA -1.108 57.028 58.000 0.226 0.000 0.951 392 F CB 1.783 40.795 39.000 0.021 0.000 1.323 392 F HN 0.228 nan 8.300 nan 0.000 0.451 393 D N 1.796 122.423 120.400 0.379 0.000 2.575 393 D HA 0.608 5.249 4.640 0.001 0.000 0.236 393 D C -0.845 175.675 176.300 0.366 0.000 1.075 393 D CA -0.371 53.821 54.000 0.320 0.000 0.860 393 D CB 2.514 43.574 40.800 0.434 0.000 1.475 393 D HN 0.719 nan 8.370 nan 0.000 0.474 394 V N -2.075 117.970 119.914 0.218 0.000 2.864 394 V HA 0.991 5.112 4.120 0.001 0.000 0.314 394 V C -0.744 175.110 176.094 -0.400 0.000 1.073 394 V CA -1.036 61.228 62.300 -0.060 0.000 0.956 394 V CB 1.675 33.411 31.823 -0.145 0.000 1.023 394 V HN 0.674 nan 8.190 nan 0.000 0.435 395 A N 2.660 124.981 122.820 -0.831 0.000 2.355 395 A HA 0.881 5.202 4.320 0.001 0.000 0.317 395 A C -1.160 175.788 177.584 -1.060 0.000 1.094 395 A CA -0.456 50.826 52.037 -1.259 0.000 0.764 395 A CB 1.107 18.933 19.000 -1.956 0.000 1.230 395 A HN 0.832 nan 8.150 nan 0.000 0.448 396 F N 2.635 122.121 119.950 -0.773 0.000 2.309 396 F HA 0.365 4.893 4.527 0.002 0.000 0.366 396 F C 0.102 175.462 175.800 -0.732 0.000 1.104 396 F CA -0.215 57.185 58.000 -1.000 0.000 1.179 396 F CB 0.721 38.995 39.000 -1.210 0.000 1.437 396 F HN 0.353 nan 8.300 nan 0.000 0.528 397 I N 3.168 123.527 120.570 -0.353 0.000 2.260 397 I HA 0.282 4.453 4.170 0.001 0.000 0.297 397 I C 0.973 177.195 176.117 0.176 0.000 1.143 397 I CA -0.028 61.216 61.300 -0.093 0.000 1.271 397 I CB -0.166 37.776 38.000 -0.096 0.000 1.461 397 I HN 0.607 nan 8.210 nan 0.000 0.530 398 G N 2.874 111.835 108.800 0.268 0.000 2.531 398 G HA2 0.293 4.254 3.960 0.001 0.000 0.313 398 G HA3 0.293 4.254 3.960 0.001 0.000 0.313 398 G C 0.651 175.659 174.900 0.179 0.000 1.238 398 G CA -0.431 44.893 45.100 0.373 0.000 0.994 398 G HN 0.458 nan 8.290 nan 0.000 0.493 399 S N -0.620 115.157 115.700 0.129 0.000 2.368 399 S HA -0.103 4.368 4.470 0.001 0.000 0.225 399 S C 2.270 176.922 174.600 0.088 0.000 1.030 399 S CA 0.975 59.223 58.200 0.080 0.000 0.999 399 S CB -0.259 62.969 63.200 0.047 0.000 0.844 399 S HN 0.455 nan 8.310 nan 0.000 0.459 400 I N -0.260 120.377 120.570 0.111 0.000 2.339 400 I HA 0.124 4.295 4.170 0.001 0.000 0.245 400 I C 0.947 177.122 176.117 0.098 0.000 1.096 400 I CA 0.813 62.175 61.300 0.103 0.000 1.408 400 I CB 0.149 38.220 38.000 0.118 0.000 1.092 400 I HN 0.255 nan 8.210 nan 0.000 0.423 401 M N -0.196 119.475 119.600 0.117 0.000 2.365 401 M HA 0.213 4.694 4.480 0.001 0.000 0.287 401 M C -0.813 175.539 176.300 0.087 0.000 1.154 401 M CA -0.413 54.945 55.300 0.098 0.000 0.941 401 M CB 2.228 34.882 32.600 0.091 0.000 1.704 401 M HN -0.136 nan 8.290 nan 0.000 0.479 402 T N 3.337 117.925 114.554 0.056 0.000 2.771 402 T HA 0.613 4.963 4.350 0.001 0.000 0.291 402 T C -1.287 173.402 174.700 -0.019 0.000 0.954 402 T CA -0.316 61.768 62.100 -0.026 0.000 1.045 402 T CB 0.262 69.105 68.868 -0.043 0.000 0.917 402 T HN 0.458 nan 8.240 nan 0.000 0.484 403 V N 6.407 126.257 119.914 -0.107 0.000 2.540 403 V HA 0.523 4.644 4.120 0.001 0.000 0.302 403 V C -0.863 175.206 176.094 -0.042 0.000 1.035 403 V CA -1.023 61.272 62.300 -0.008 0.000 0.873 403 V CB 1.639 33.448 31.823 -0.024 0.000 0.992 403 V HN 0.940 nan 8.190 nan 0.000 0.428 404 W N 4.888 126.228 121.300 0.067 0.000 2.469 404 W HA 0.690 5.351 4.660 0.002 0.000 0.320 404 W C -0.449 176.112 176.519 0.070 0.000 1.086 404 W CA -0.547 56.831 57.345 0.055 0.000 1.211 404 W CB 1.605 31.074 29.460 0.014 0.000 1.298 404 W HN 0.361 nan 8.180 nan 0.000 0.525 405 L N 3.798 125.206 121.223 0.307 0.000 2.294 405 L HA 0.581 4.922 4.340 0.001 0.000 0.283 405 L C -0.322 176.636 176.870 0.147 0.000 1.015 405 L CA -0.193 54.775 54.840 0.213 0.000 0.831 405 L CB 1.089 43.291 42.059 0.238 0.000 1.217 405 L HN 0.250 nan 8.230 nan 0.000 0.420 406 S N 1.906 117.651 115.700 0.075 0.000 2.482 406 S HA 0.618 5.088 4.470 0.001 0.000 0.303 406 S C 0.522 175.043 174.600 -0.132 0.000 1.091 406 S CA 0.062 58.251 58.200 -0.019 0.000 1.057 406 S CB 1.177 64.361 63.200 -0.026 0.000 1.031 406 S HN 0.776 nan 8.310 nan 0.000 0.485 407 T N 1.471 115.877 114.554 -0.247 0.000 3.215 407 T HA 0.560 4.910 4.350 0.001 0.000 0.271 407 T C 0.497 175.055 174.700 -0.235 0.000 1.012 407 T CA -0.113 61.836 62.100 -0.251 0.000 0.899 407 T CB -0.026 68.571 68.868 -0.452 0.000 1.089 407 T HN 0.726 nan 8.240 nan 0.000 0.552 408 A N 3.269 125.884 122.820 -0.341 0.000 2.483 408 A HA 0.475 4.796 4.320 0.001 0.000 0.238 408 A C -0.651 176.505 177.584 -0.714 0.000 1.070 408 A CA -1.322 50.228 52.037 -0.812 0.000 0.770 408 A CB 0.296 18.895 19.000 -0.670 0.000 1.008 408 A HN 0.282 nan 8.150 nan 0.000 0.497 409 P HA -0.099 nan 4.420 nan 0.000 0.230 409 P C 1.044 178.042 177.300 -0.504 0.000 1.158 409 P CA 1.679 64.329 63.100 -0.750 0.000 0.769 409 P CB -0.229 30.876 31.700 -0.992 0.000 0.807 410 T N -4.725 109.548 114.554 -0.467 0.000 3.129 410 T HA 0.107 4.458 4.350 0.001 0.000 0.251 410 T C 0.691 175.248 174.700 -0.237 0.000 1.117 410 T CA 0.050 61.974 62.100 -0.295 0.000 1.034 410 T CB -0.090 68.630 68.868 -0.246 0.000 0.968 410 T HN -0.048 nan 8.240 nan 0.000 0.526 411 E N 2.157 122.197 120.200 -0.267 0.000 2.227 411 E HA 0.485 4.836 4.350 0.001 0.000 0.268 411 E C -2.630 173.868 176.600 -0.170 0.000 0.990 411 E CA -2.770 53.516 56.400 -0.191 0.000 0.856 411 E CB 0.625 30.216 29.700 -0.182 0.000 1.159 411 E HN 0.137 nan 8.360 nan 0.000 0.401 412 P HA -0.017 nan 4.420 nan 0.000 0.267 412 P C -0.190 177.033 177.300 -0.129 0.000 1.200 412 P CA -0.374 62.662 63.100 -0.106 0.000 0.772 412 P CB 0.323 31.985 31.700 -0.063 0.000 0.855 413 L N 3.064 124.198 121.223 -0.148 0.000 2.485 413 L HA 0.262 4.603 4.340 0.001 0.000 0.275 413 L C 0.662 177.403 176.870 -0.216 0.000 1.207 413 L CA 1.066 55.782 54.840 -0.207 0.000 0.855 413 L CB -0.126 41.799 42.059 -0.223 0.000 1.114 413 L HN 0.612 nan 8.230 nan 0.000 0.485 414 T N -0.052 114.353 114.554 -0.248 0.000 2.888 414 T HA 0.353 4.704 4.350 0.001 0.000 0.288 414 T C 0.909 175.419 174.700 -0.315 0.000 1.063 414 T CA -0.539 61.430 62.100 -0.219 0.000 1.010 414 T CB 0.768 69.671 68.868 0.058 0.000 1.214 414 T HN 0.537 nan 8.240 nan 0.000 0.533 415 H N -0.681 118.229 119.070 -0.267 0.000 2.545 415 H HA 0.097 4.654 4.556 0.001 0.000 0.282 415 H C 1.102 176.483 175.328 0.089 0.000 1.020 415 H CA 0.395 56.317 56.048 -0.210 0.000 1.243 415 H CB -0.010 29.584 29.762 -0.280 0.000 1.377 415 H HN 0.571 nan 8.280 nan 0.000 0.581 416 W N 0.112 121.611 121.300 0.333 0.000 2.905 416 W HA -0.018 4.644 4.660 0.002 0.000 0.251 416 W C 0.459 177.337 176.519 0.598 0.000 1.305 416 W CA -0.082 57.582 57.345 0.531 0.000 1.465 416 W CB -0.391 29.332 29.460 0.438 0.000 1.122 416 W HN 0.149 nan 8.180 nan 0.000 0.659 417 Y N -0.661 119.885 120.300 0.411 0.000 2.753 417 Y HA -0.399 4.152 4.550 0.001 0.000 0.449 417 Y C 0.837 176.873 175.900 0.226 0.000 1.127 417 Y CA 1.398 59.638 58.100 0.232 0.000 2.530 417 Y CB -1.556 37.023 38.460 0.198 0.000 1.155 417 Y HN -0.080 nan 8.280 nan 0.000 0.645 418 Q N -1.530 118.521 119.800 0.418 0.000 2.501 418 Q HA 0.743 5.084 4.340 0.001 0.000 0.288 418 Q C -1.703 174.546 176.000 0.415 0.000 1.051 418 Q CA -0.796 55.259 55.803 0.419 0.000 0.788 418 Q CB 2.924 31.847 28.738 0.308 0.000 1.469 418 Q HN 0.341 nan 8.270 nan 0.000 0.416 419 V N 1.145 121.339 119.914 0.466 0.000 2.540 419 V HA 0.614 4.735 4.120 0.001 0.000 0.302 419 V C -0.780 175.538 176.094 0.373 0.000 1.035 419 V CA -0.711 61.783 62.300 0.324 0.000 0.873 419 V CB 1.819 33.795 31.823 0.255 0.000 0.992 419 V HN 0.554 nan 8.190 nan 0.000 0.428 420 R N 2.664 123.291 120.500 0.211 0.000 2.480 420 R HA 0.614 4.955 4.340 0.001 0.000 0.306 420 R C -1.485 174.982 176.300 0.279 0.000 0.958 420 R CA -0.474 55.745 56.100 0.198 0.000 0.861 420 R CB 1.831 31.986 30.300 -0.241 0.000 1.171 420 R HN 0.677 nan 8.270 nan 0.000 0.445 421 C N 5.229 124.780 119.300 0.418 0.000 2.251 421 C HA 0.404 4.865 4.460 0.001 0.000 0.323 421 C C 0.034 175.198 174.990 0.290 0.000 1.241 421 C CA -1.093 58.123 59.018 0.330 0.000 1.601 421 C CB -0.451 27.500 27.740 0.351 0.000 2.251 421 C HN 0.612 nan 8.230 nan 0.000 0.488 422 L N 3.167 124.572 121.223 0.304 0.000 2.453 422 L HA 0.488 4.828 4.340 0.001 0.000 0.261 422 L C 0.002 177.118 176.870 0.410 0.000 1.179 422 L CA 0.233 55.257 54.840 0.307 0.000 0.813 422 L CB -0.104 42.225 42.059 0.450 0.000 1.110 422 L HN 0.358 nan 8.230 nan 0.000 0.466 423 F N 0.093 120.248 119.950 0.342 0.000 2.399 423 F HA 0.345 4.873 4.527 0.001 0.000 0.334 423 F C 1.405 177.357 175.800 0.253 0.000 1.097 423 F CA -0.767 57.374 58.000 0.236 0.000 1.076 423 F CB 0.888 39.960 39.000 0.119 0.000 1.162 423 F HN 0.544 nan 8.300 nan 0.000 0.495 424 Q N 0.705 120.605 119.800 0.166 0.000 2.167 424 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 424 Q C -0.162 175.877 176.000 0.064 0.000 0.970 424 Q CA 1.045 56.674 55.803 -0.290 0.000 0.855 424 Q CB 0.180 28.735 28.738 -0.305 0.000 0.911 424 Q HN 0.504 nan 8.270 nan 0.000 0.438 425 S N 1.682 117.471 115.700 0.149 0.000 2.640 425 S HA 0.380 4.851 4.470 0.001 0.000 0.320 425 S C -2.512 172.176 174.600 0.146 0.000 1.097 425 S CA -1.175 57.109 58.200 0.140 0.000 1.092 425 S CB 1.845 65.075 63.200 0.050 0.000 0.988 425 S HN 0.007 nan 8.310 nan 0.000 0.470 426 P HA 0.149 nan 4.420 nan 0.000 0.265 426 P C -1.027 176.276 177.300 0.005 0.000 1.193 426 P CA -0.094 62.994 63.100 -0.021 0.000 0.765 426 P CB 0.339 31.893 31.700 -0.244 0.000 0.823 427 L N 3.805 125.044 121.223 0.027 0.000 2.280 427 L HA 0.428 4.769 4.340 0.001 0.000 0.287 427 L C 0.297 177.179 176.870 0.021 0.000 1.023 427 L CA -0.942 53.920 54.840 0.036 0.000 0.819 427 L CB 0.538 42.623 42.059 0.044 0.000 1.212 427 L HN 0.330 nan 8.230 nan 0.000 0.420 428 F N 3.935 123.847 119.950 -0.063 0.000 2.504 428 F HA 0.540 5.067 4.527 0.001 0.000 0.369 428 F C 0.207 175.989 175.800 -0.029 0.000 1.082 428 F CA -0.189 57.776 58.000 -0.058 0.000 1.216 428 F CB 0.610 39.583 39.000 -0.045 0.000 1.108 428 F HN 0.514 nan 8.300 nan 0.000 0.554 429 A N 6.562 128.848 122.820 -0.890 0.000 2.449 429 A HA 0.614 4.935 4.320 0.001 0.000 0.302 429 A C -1.167 175.932 177.584 -0.808 0.000 1.048 429 A CA -1.043 50.564 52.037 -0.717 0.000 0.708 429 A CB 1.421 20.244 19.000 -0.295 0.000 1.274 429 A HN 0.650 nan 8.150 nan 0.000 0.410 430 K N 0.835 120.912 120.400 -0.539 0.000 2.106 430 K HA 0.659 4.980 4.320 0.001 0.000 0.246 430 K C 0.271 176.790 176.600 -0.134 0.000 0.987 430 K CA -0.375 55.741 56.287 -0.284 0.000 0.904 430 K CB 1.784 34.202 32.500 -0.137 0.000 1.071 430 K HN 0.878 nan 8.250 nan 0.000 0.453 431 A N 0.232 123.013 122.820 -0.064 0.000 2.520 431 A HA 0.396 4.717 4.320 0.001 0.000 0.245 431 A C 1.185 178.757 177.584 -0.020 0.000 1.072 431 A CA 1.097 53.113 52.037 -0.035 0.000 0.761 431 A CB -0.741 18.250 19.000 -0.014 0.000 1.004 431 A HN 0.893 nan 8.150 nan 0.000 0.499 432 G N 2.192 110.989 108.800 -0.006 0.000 2.241 432 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 432 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 432 G C 0.050 174.972 174.900 0.035 0.000 0.998 432 G CA 0.363 45.472 45.100 0.015 0.000 0.621 432 G HN 0.810 nan 8.290 nan 0.000 0.519 433 D N 1.141 121.547 120.400 0.010 0.000 2.362 433 D HA 0.523 5.163 4.640 0.001 0.000 0.242 433 D C 0.432 176.767 176.300 0.057 0.000 1.132 433 D CA 0.752 54.758 54.000 0.011 0.000 0.907 433 D CB 0.905 41.670 40.800 -0.058 0.000 1.195 433 D HN 0.100 nan 8.370 nan 0.000 0.429 434 T N 1.678 116.270 114.554 0.063 0.000 2.770 434 T HA 0.371 4.722 4.350 0.001 0.000 0.283 434 T C -0.269 174.453 174.700 0.037 0.000 0.988 434 T CA -0.605 61.530 62.100 0.059 0.000 0.957 434 T CB 0.757 69.672 68.868 0.078 0.000 0.930 434 T HN 0.096 nan 8.240 nan 0.000 0.443 435 L N 4.880 126.150 121.223 0.079 0.000 2.255 435 L HA 0.615 4.956 4.340 0.001 0.000 0.289 435 L C 0.181 177.174 176.870 0.206 0.000 1.046 435 L CA 0.097 55.032 54.840 0.158 0.000 0.816 435 L CB 0.393 42.591 42.059 0.233 0.000 1.197 435 L HN 0.725 nan 8.230 nan 0.000 0.427 436 S N 2.962 118.717 115.700 0.091 0.000 2.638 436 S HA 1.068 5.539 4.470 0.001 0.000 0.302 436 S C -0.151 174.297 174.600 -0.254 0.000 1.096 436 S CA -0.124 58.023 58.200 -0.087 0.000 0.953 436 S CB 1.967 65.072 63.200 -0.158 0.000 1.107 436 S HN 1.214 nan 8.310 nan 0.000 0.503 437 G N 0.105 108.404 108.800 -0.834 0.000 2.345 437 G HA2 0.465 4.426 3.960 0.001 0.000 0.285 437 G HA3 0.465 4.426 3.960 0.001 0.000 0.285 437 G C -0.907 173.131 174.900 -1.436 0.000 1.297 437 G CA -0.082 44.498 45.100 -0.867 0.000 0.875 437 G HN 1.719 nan 8.290 nan 0.000 0.506 438 T N -3.080 111.036 114.554 -0.729 0.000 2.909 438 T HA 0.572 4.923 4.350 0.001 0.000 0.299 438 T C -0.772 174.025 174.700 0.163 0.000 1.073 438 T CA -0.270 61.623 62.100 -0.345 0.000 0.999 438 T CB 1.514 70.271 68.868 -0.186 0.000 1.098 438 T HN 1.785 nan 8.240 nan 0.000 0.477 439 C N 4.434 123.937 119.300 0.339 0.000 2.264 439 C HA 0.725 5.186 4.460 0.001 0.000 0.324 439 C C -0.225 174.852 174.990 0.145 0.000 1.267 439 C CA -0.747 58.475 59.018 0.339 0.000 1.618 439 C CB -1.475 26.542 27.740 0.463 0.000 2.278 439 C HN 0.940 nan 8.230 nan 0.000 0.499 440 L N 6.843 128.132 121.223 0.110 0.000 2.296 440 L HA 0.540 4.881 4.340 0.001 0.000 0.286 440 L C -0.700 176.205 176.870 0.059 0.000 1.023 440 L CA -0.472 54.398 54.840 0.050 0.000 0.812 440 L CB 1.424 43.509 42.059 0.043 0.000 1.223 440 L HN 0.640 nan 8.230 nan 0.000 0.421 441 L N 5.987 127.229 121.223 0.032 0.000 2.301 441 L HA 0.441 4.782 4.340 0.001 0.000 0.278 441 L C -0.448 176.568 176.870 0.244 0.000 1.022 441 L CA -0.604 54.304 54.840 0.114 0.000 0.854 441 L CB 1.174 43.183 42.059 -0.083 0.000 1.226 441 L HN 0.398 nan 8.230 nan 0.000 0.429 442 I N 2.376 123.068 120.570 0.202 0.000 2.342 442 I HA 0.360 4.530 4.170 0.001 0.000 0.291 442 I C 0.881 176.993 176.117 -0.008 0.000 1.010 442 I CA -0.449 60.912 61.300 0.103 0.000 1.308 442 I CB 1.302 39.325 38.000 0.039 0.000 1.400 442 I HN 0.529 nan 8.210 nan 0.000 0.488 443 A N 7.698 130.413 122.820 -0.175 0.000 2.520 443 A HA 0.246 4.567 4.320 0.001 0.000 0.245 443 A C 0.507 177.923 177.584 -0.280 0.000 1.072 443 A CA -0.262 51.477 52.037 -0.496 0.000 0.761 443 A CB -0.154 18.638 19.000 -0.347 0.000 1.004 443 A HN 0.955 nan 8.150 nan 0.000 0.499 444 N N 0.804 119.341 118.700 -0.272 0.000 2.531 444 N HA 0.585 5.326 4.740 0.001 0.000 0.290 444 N C 0.457 175.893 175.510 -0.123 0.000 1.257 444 N CA -0.263 52.700 53.050 -0.145 0.000 0.863 444 N CB 1.363 39.802 38.487 -0.081 0.000 1.320 444 N HN 0.386 nan 8.380 nan 0.000 0.538 445 K N -0.999 119.353 120.400 -0.080 0.000 2.525 445 K HA 0.047 4.368 4.320 0.001 0.000 0.192 445 K C 1.538 178.114 176.600 -0.039 0.000 1.029 445 K CA 1.260 57.510 56.287 -0.062 0.000 1.029 445 K CB -1.063 31.409 32.500 -0.048 0.000 0.814 445 K HN 0.747 nan 8.250 nan 0.000 0.503 446 R N 0.973 121.454 120.500 -0.031 0.000 2.935 446 R HA 0.225 4.566 4.340 0.001 0.000 0.354 446 R C 0.424 176.729 176.300 0.009 0.000 1.206 446 R CA -0.035 56.063 56.100 -0.003 0.000 1.082 446 R CB -0.972 29.335 30.300 0.012 0.000 1.431 446 R HN 0.437 nan 8.270 nan 0.000 0.582 447 Q N -0.559 119.235 119.800 -0.010 0.000 2.434 447 Q HA -0.188 4.152 4.340 0.001 0.000 0.299 447 Q C -0.128 175.893 176.000 0.035 0.000 1.286 447 Q CA 1.616 57.424 55.803 0.008 0.000 0.872 447 Q CB -2.241 26.521 28.738 0.040 0.000 1.193 447 Q HN 0.690 nan 8.270 nan 0.000 0.466 448 S N -2.053 113.633 115.700 -0.022 0.000 2.973 448 S HA 0.770 5.241 4.470 0.001 0.000 0.317 448 S C -1.769 172.758 174.600 -0.123 0.000 1.196 448 S CA -0.647 57.589 58.200 0.060 0.000 0.894 448 S CB 1.151 64.426 63.200 0.125 0.000 1.292 448 S HN 0.207 nan 8.310 nan 0.000 0.614 449 Y N 1.069 121.407 120.300 0.064 0.000 2.425 449 Y HA 0.425 4.975 4.550 0.001 0.000 0.344 449 Y C -0.578 175.340 175.900 0.030 0.000 0.969 449 Y CA -0.807 57.319 58.100 0.043 0.000 1.052 449 Y CB 1.476 39.963 38.460 0.045 0.000 1.215 449 Y HN 0.496 nan 8.280 nan 0.000 0.451 450 D N 4.075 124.558 120.400 0.139 0.000 2.280 450 D HA 0.333 4.974 4.640 0.001 0.000 0.243 450 D C -0.480 175.896 176.300 0.127 0.000 1.129 450 D CA 0.162 54.224 54.000 0.103 0.000 0.848 450 D CB 1.224 42.057 40.800 0.054 0.000 1.107 450 D HN 0.395 nan 8.370 nan 0.000 0.471 451 I N 1.458 122.093 120.570 0.109 0.000 2.339 451 I HA 0.121 4.291 4.170 0.001 0.000 0.290 451 I C 0.390 176.574 176.117 0.112 0.000 0.994 451 I CA -0.472 60.887 61.300 0.098 0.000 1.191 451 I CB 1.503 39.536 38.000 0.055 0.000 1.343 451 I HN 0.102 nan 8.210 nan 0.000 0.458 452 S N 7.929 123.699 115.700 0.117 0.000 2.456 452 S HA 0.691 5.162 4.470 0.001 0.000 0.316 452 S C -0.734 173.966 174.600 0.167 0.000 1.089 452 S CA -0.506 57.766 58.200 0.119 0.000 1.101 452 S CB 0.477 63.726 63.200 0.080 0.000 0.995 452 S HN 0.459 nan 8.310 nan 0.000 0.468 453 I N 5.075 125.763 120.570 0.198 0.000 2.447 453 I HA 0.448 4.618 4.170 0.001 0.000 0.287 453 I C -0.950 175.253 176.117 0.144 0.000 1.023 453 I CA -0.940 60.522 61.300 0.270 0.000 1.083 453 I CB 2.058 40.324 38.000 0.443 0.000 1.245 453 I HN 0.299 nan 8.210 nan 0.000 0.434 454 V N 4.813 124.795 119.914 0.114 0.000 2.555 454 V HA 0.904 5.024 4.120 0.001 0.000 0.302 454 V C -0.001 176.103 176.094 0.017 0.000 1.038 454 V CA -0.492 61.803 62.300 -0.008 0.000 0.887 454 V CB 1.597 33.396 31.823 -0.039 0.000 0.991 454 V HN 0.853 nan 8.190 nan 0.000 0.434 455 A N 4.482 127.246 122.820 -0.093 0.000 2.547 455 A HA 0.857 5.178 4.320 0.001 0.000 0.297 455 A C -1.005 176.532 177.584 -0.079 0.000 1.056 455 A CA -0.695 51.337 52.037 -0.007 0.000 0.688 455 A CB 2.069 21.099 19.000 0.050 0.000 1.282 455 A HN 0.978 nan 8.150 nan 0.000 0.400 456 Q N 0.525 120.315 119.800 -0.017 0.000 2.389 456 Q HA 0.712 5.053 4.340 0.001 0.000 0.277 456 Q C -1.611 174.395 176.000 0.010 0.000 1.082 456 Q CA -0.988 54.799 55.803 -0.026 0.000 0.810 456 Q CB 2.064 30.776 28.738 -0.043 0.000 1.374 456 Q HN 0.428 nan 8.270 nan 0.000 0.422 457 V N 3.518 123.436 119.914 0.005 0.000 2.372 457 V HA 0.010 4.131 4.120 0.001 0.000 0.261 457 V C 0.255 176.352 176.094 0.004 0.000 1.055 457 V CA -0.119 62.185 62.300 0.007 0.000 0.930 457 V CB 0.625 32.443 31.823 -0.008 0.000 1.031 457 V HN 0.857 nan 8.190 nan 0.000 0.479 458 D N 3.337 123.740 120.400 0.004 0.000 2.149 458 D HA -0.212 4.429 4.640 0.001 0.000 0.194 458 D C 1.957 178.262 176.300 0.008 0.000 1.001 458 D CA 1.567 55.568 54.000 0.002 0.000 0.849 458 D CB 0.160 40.963 40.800 0.006 0.000 0.939 458 D HN 0.636 nan 8.370 nan 0.000 0.449 459 Q N -0.682 119.126 119.800 0.014 0.000 2.123 459 Q HA -0.028 4.313 4.340 0.001 0.000 0.199 459 Q C 2.198 178.215 176.000 0.029 0.000 0.966 459 Q CA 1.722 57.537 55.803 0.021 0.000 0.845 459 Q CB -0.247 28.505 28.738 0.022 0.000 0.907 459 Q HN 0.494 nan 8.270 nan 0.000 0.439 460 T N -5.297 109.278 114.554 0.035 0.000 3.034 460 T HA 0.326 4.677 4.350 0.001 0.000 0.248 460 T C 1.466 176.183 174.700 0.029 0.000 1.040 460 T CA 0.361 62.489 62.100 0.048 0.000 1.107 460 T CB 0.299 69.222 68.868 0.091 0.000 0.932 460 T HN 0.324 nan 8.240 nan 0.000 0.474 461 G N 1.326 110.136 108.800 0.017 0.000 2.137 461 G HA2 -0.229 3.731 3.960 0.001 0.000 0.237 461 G HA3 -0.229 3.731 3.960 0.001 0.000 0.237 461 G C 0.104 175.004 174.900 -0.001 0.000 1.002 461 G CA 0.102 45.203 45.100 0.003 0.000 0.702 461 G HN 0.728 nan 8.290 nan 0.000 0.515 462 S N -0.137 115.568 115.700 0.008 0.000 2.592 462 S HA 0.640 5.111 4.470 0.001 0.000 0.271 462 S C 0.249 174.834 174.600 -0.025 0.000 1.326 462 S CA 0.097 58.298 58.200 0.001 0.000 1.024 462 S CB 2.009 65.225 63.200 0.027 0.000 0.921 462 S HN 0.596 nan 8.310 nan 0.000 0.527 463 K N 0.803 121.176 120.400 -0.045 0.000 2.527 463 K HA 0.529 4.850 4.320 0.001 0.000 0.260 463 K C -1.786 174.745 176.600 -0.114 0.000 0.937 463 K CA -0.490 55.750 56.287 -0.079 0.000 0.826 463 K CB 1.590 34.055 32.500 -0.059 0.000 1.359 463 K HN 0.856 nan 8.250 nan 0.000 0.434 464 S N 0.573 116.160 115.700 -0.188 0.000 2.606 464 S HA 0.402 4.873 4.470 0.001 0.000 0.290 464 S C -0.737 173.687 174.600 -0.293 0.000 1.103 464 S CA -0.082 57.987 58.200 -0.218 0.000 0.870 464 S CB 1.250 64.306 63.200 -0.240 0.000 1.077 464 S HN 0.951 nan 8.310 nan 0.000 0.448 465 S N 1.482 117.085 115.700 -0.161 0.000 3.708 465 S HA -0.014 4.457 4.470 0.001 0.000 0.285 465 S C -1.343 173.250 174.600 -0.011 0.000 1.189 465 S CA -0.226 57.933 58.200 -0.068 0.000 0.761 465 S CB -1.992 61.167 63.200 -0.067 0.000 0.867 465 S HN 0.908 nan 8.310 nan 0.000 0.662 466 N N 1.358 120.084 118.700 0.043 0.000 2.371 466 N HA 0.544 5.285 4.740 0.001 0.000 0.291 466 N C -1.576 174.021 175.510 0.144 0.000 1.053 466 N CA -0.606 52.520 53.050 0.128 0.000 0.870 466 N CB 1.582 40.227 38.487 0.264 0.000 1.503 466 N HN 0.218 nan 8.380 nan 0.000 0.485 467 L N 2.817 124.113 121.223 0.122 0.000 2.333 467 L HA 0.563 4.904 4.340 0.001 0.000 0.280 467 L C -0.421 176.518 176.870 0.116 0.000 1.004 467 L CA -0.512 54.392 54.840 0.106 0.000 0.820 467 L CB 1.437 43.537 42.059 0.068 0.000 1.247 467 L HN 0.353 nan 8.230 nan 0.000 0.416 468 L N 1.872 123.162 121.223 0.112 0.000 2.323 468 L HA 0.598 4.938 4.340 0.001 0.000 0.265 468 L C -0.785 176.131 176.870 0.077 0.000 1.012 468 L CA -0.649 54.251 54.840 0.100 0.000 0.820 468 L CB 2.169 44.293 42.059 0.108 0.000 1.334 468 L HN 0.456 nan 8.230 nan 0.000 0.427 469 D N 1.331 121.768 120.400 0.062 0.000 2.505 469 D HA 0.189 4.830 4.640 0.001 0.000 0.250 469 D C 0.453 176.791 176.300 0.062 0.000 1.164 469 D CA -0.472 53.565 54.000 0.061 0.000 0.870 469 D CB 1.870 42.695 40.800 0.042 0.000 1.160 469 D HN 0.289 nan 8.370 nan 0.000 0.549 470 L N 4.143 125.421 121.223 0.092 0.000 2.456 470 L HA -0.045 4.296 4.340 0.001 0.000 0.224 470 L C 2.328 179.269 176.870 0.118 0.000 1.148 470 L CA 1.725 56.628 54.840 0.105 0.000 0.825 470 L CB -0.849 41.307 42.059 0.162 0.000 0.937 470 L HN 0.522 nan 8.230 nan 0.000 0.450 471 K N -0.437 120.025 120.400 0.102 0.000 2.097 471 K HA -0.124 4.197 4.320 0.001 0.000 0.206 471 K C 1.478 178.128 176.600 0.083 0.000 1.049 471 K CA 1.712 58.058 56.287 0.099 0.000 0.933 471 K CB -0.923 31.619 32.500 0.070 0.000 0.717 471 K HN 0.636 nan 8.250 nan 0.000 0.442 472 N N 0.981 119.707 118.700 0.043 0.000 2.990 472 N HA 0.167 4.908 4.740 0.001 0.000 0.288 472 N C -3.084 172.394 175.510 -0.053 0.000 1.624 472 N CA -1.809 51.250 53.050 0.016 0.000 0.961 472 N CB 1.058 39.551 38.487 0.009 0.000 1.259 472 N HN 0.116 nan 8.380 nan 0.000 0.489 473 P HA 0.121 nan 4.420 nan 0.000 0.278 473 P C -1.031 175.957 177.300 -0.521 0.000 1.238 473 P CA -0.151 62.733 63.100 -0.360 0.000 0.794 473 P CB 0.616 31.976 31.700 -0.567 0.000 0.955 474 F N 2.859 122.508 119.950 -0.501 0.000 2.411 474 F HA 0.451 4.979 4.527 0.002 0.000 0.350 474 F C -0.654 174.851 175.800 -0.492 0.000 1.114 474 F CA -0.847 56.916 58.000 -0.394 0.000 1.135 474 F CB 0.248 39.143 39.000 -0.175 0.000 1.120 474 F HN 0.115 nan 8.300 nan 0.000 0.495 475 F N 6.696 126.233 119.950 -0.689 0.000 2.375 475 F HA 0.549 5.077 4.527 0.002 0.000 0.362 475 F C 0.284 175.492 175.800 -0.987 0.000 1.129 475 F CA -0.523 57.066 58.000 -0.685 0.000 1.154 475 F CB 0.534 39.289 39.000 -0.408 0.000 1.205 475 F HN 0.628 nan 8.300 nan 0.000 0.513 476 R N 0.000 120.103 120.500 -0.661 0.000 2.786 476 R HA 0.000 4.341 4.340 0.001 0.000 0.208 476 R CA 0.000 55.804 56.100 -0.494 0.000 0.921 476 R CB 0.000 30.118 30.300 -0.304 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535