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 1mkd_1_C DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 184 E N 2.781 122.975 120.200 -0.010 0.000 2.004 184 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 184 E C 1.876 178.469 176.600 -0.012 0.000 0.985 184 E CA 2.178 58.572 56.400 -0.010 0.000 0.832 184 E CB -0.171 29.521 29.700 -0.012 0.000 0.787 184 E HN 0.620 nan 8.360 nan 0.000 0.466 185 Q N 0.532 120.323 119.800 -0.014 0.000 2.472 185 Q HA 0.094 4.434 4.340 -0.000 0.000 0.208 185 Q C 1.533 177.524 176.000 -0.015 0.000 0.958 185 Q CA 1.046 56.839 55.803 -0.017 0.000 0.932 185 Q CB -0.248 28.477 28.738 -0.021 0.000 1.007 185 Q HN 0.474 nan 8.270 nan 0.000 0.508 186 E N 0.869 121.061 120.200 -0.012 0.000 2.409 186 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 186 E C 0.754 177.351 176.600 -0.006 0.000 1.024 186 E CA 0.868 57.263 56.400 -0.010 0.000 0.861 186 E CB 0.099 29.794 29.700 -0.009 0.000 0.788 186 E HN 0.472 nan 8.360 nan 0.000 0.521 187 D N -0.183 120.213 120.400 -0.006 0.000 2.183 187 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 187 D C 2.034 178.332 176.300 -0.004 0.000 0.962 187 D CA 0.648 54.646 54.000 -0.003 0.000 0.849 187 D CB 0.185 40.983 40.800 -0.003 0.000 0.978 187 D HN 0.065 nan 8.370 nan 0.000 0.488 188 V N 1.683 121.592 119.914 -0.009 0.000 2.358 188 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 188 V C 2.584 178.671 176.094 -0.010 0.000 1.047 188 V CA 0.964 63.256 62.300 -0.012 0.000 1.035 188 V CB -0.539 31.271 31.823 -0.021 0.000 0.658 188 V HN 0.088 nan 8.190 nan 0.000 0.452 189 L N 1.145 122.362 121.223 -0.010 0.000 1.989 189 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 189 L C 2.490 179.362 176.870 0.002 0.000 1.071 189 L CA 2.441 57.277 54.840 -0.007 0.000 0.749 189 L CB -0.753 41.301 42.059 -0.009 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.431 190 A N -0.809 122.014 122.820 0.005 0.000 2.019 190 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 190 A C 2.444 180.036 177.584 0.014 0.000 1.164 190 A CA 1.966 54.011 52.037 0.013 0.000 0.644 190 A CB -0.663 18.346 19.000 0.014 0.000 0.805 190 A HN 0.559 nan 8.150 nan 0.000 0.449 191 K N -0.615 119.790 120.400 0.009 0.000 2.167 191 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 191 K C 1.600 178.208 176.600 0.014 0.000 1.052 191 K CA 1.088 57.381 56.287 0.011 0.000 0.956 191 K CB -0.046 32.457 32.500 0.005 0.000 0.735 191 K HN 0.371 nan 8.250 nan 0.000 0.451 192 E N 1.107 121.314 120.200 0.011 0.000 2.072 192 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 192 E C 1.997 178.611 176.600 0.023 0.000 0.982 192 E CA 0.807 57.217 56.400 0.017 0.000 0.803 192 E CB -0.158 29.548 29.700 0.010 0.000 0.755 192 E HN 0.350 nan 8.360 nan 0.000 0.453 193 L N 1.257 122.492 121.223 0.019 0.000 2.549 193 L HA -0.132 4.208 4.340 -0.000 0.000 0.230 193 L C 1.941 178.828 176.870 0.028 0.000 1.162 193 L CA 0.660 55.512 54.840 0.021 0.000 0.834 193 L CB -0.365 41.706 42.059 0.020 0.000 0.947 193 L HN 0.094 nan 8.230 nan 0.000 0.452 194 E N -0.156 120.062 120.200 0.030 0.000 2.347 194 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 194 E C 0.536 177.164 176.600 0.046 0.000 1.008 194 E CA 0.570 56.991 56.400 0.036 0.000 0.852 194 E CB 0.080 29.798 29.700 0.031 0.000 0.783 194 E HN 0.507 nan 8.360 nan 0.000 0.505 195 D N 0.717 121.145 120.400 0.047 0.000 2.395 195 D HA -0.012 4.627 4.640 -0.000 0.000 0.226 195 D C 1.417 177.760 176.300 0.072 0.000 1.146 195 D CA 0.048 54.083 54.000 0.059 0.000 0.830 195 D CB 0.821 41.653 40.800 0.053 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.274 121.232 119.914 0.073 0.000 2.568 196 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 196 V C 1.173 177.388 176.094 0.201 0.000 1.072 196 V CA 1.606 63.961 62.300 0.092 0.000 1.084 196 V CB -0.155 31.695 31.823 0.045 0.000 0.676 196 V HN 0.169 nan 8.190 nan 0.000 0.469 197 N N -0.106 118.706 118.700 0.187 0.000 2.336 197 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 197 N C 0.268 175.864 175.510 0.144 0.000 1.113 197 N CA 0.252 53.414 53.050 0.186 0.000 0.858 197 N CB 0.197 38.767 38.487 0.140 0.000 0.970 197 N HN 0.557 nan 8.380 nan 0.000 0.471 198 K N -0.324 120.160 120.400 0.141 0.000 2.110 198 K HA 0.112 4.432 4.320 -0.000 0.000 0.263 198 K C 0.518 177.241 176.600 0.206 0.000 0.975 198 K CA -0.772 55.607 56.287 0.153 0.000 0.895 198 K CB 1.833 34.399 32.500 0.110 0.000 1.060 198 K HN 0.037 nan 8.250 nan 0.000 0.448 199 W N 2.576 123.877 121.300 0.003 0.000 2.329 199 W HA -0.142 4.517 4.660 -0.000 0.000 0.324 199 W C 1.104 177.613 176.519 -0.017 0.000 1.222 199 W CA 1.842 59.179 57.345 -0.014 0.000 1.270 199 W CB 0.018 29.455 29.460 -0.038 0.000 1.167 199 W HN 0.810 nan 8.180 nan 0.000 0.467 200 G N 1.588 110.421 108.800 0.054 0.000 3.340 200 G HA2 0.086 4.046 3.960 -0.000 0.000 0.240 200 G HA3 0.086 4.046 3.960 -0.000 0.000 0.240 200 G C -0.042 174.810 174.900 -0.080 0.000 1.327 200 G CA -0.493 44.558 45.100 -0.082 0.000 1.170 200 G HN 0.123 nan 8.290 nan 0.000 0.520 201 L N 0.801 121.978 121.223 -0.077 0.000 2.628 201 L HA -0.038 4.302 4.340 -0.000 0.000 0.292 201 L C 0.445 177.280 176.870 -0.058 0.000 1.250 201 L CA 0.021 54.839 54.840 -0.038 0.000 0.892 201 L CB 0.184 42.216 42.059 -0.044 0.000 1.138 201 L HN 0.258 nan 8.230 nan 0.000 0.502 202 H N 5.236 124.284 119.070 -0.038 0.000 2.982 202 H HA 0.070 4.626 4.556 -0.000 0.000 0.261 202 H C 0.915 176.201 175.328 -0.071 0.000 1.603 202 H CA 0.514 56.542 56.048 -0.033 0.000 1.398 202 H CB 0.736 30.498 29.762 -0.001 0.000 1.693 202 H HN 0.734 nan 8.280 nan 0.000 0.535 203 V N 5.285 125.155 119.914 -0.074 0.000 2.407 203 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 203 V C 1.454 177.480 176.094 -0.113 0.000 1.055 203 V CA 1.673 63.882 62.300 -0.153 0.000 1.049 203 V CB -0.585 31.054 31.823 -0.306 0.000 0.662 203 V HN 0.482 nan 8.190 nan 0.000 0.455 204 F N 0.505 120.516 119.950 0.102 0.000 2.171 204 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 204 F C 2.607 178.418 175.800 0.019 0.000 1.090 204 F CA 2.094 60.114 58.000 0.033 0.000 1.293 204 F CB -0.616 38.407 39.000 0.038 0.000 1.013 204 F HN 0.071 nan 8.300 nan 0.000 0.486 205 R N 0.604 121.224 120.500 0.200 0.000 2.066 205 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 205 R C 2.246 178.540 176.300 -0.010 0.000 1.131 205 R CA 1.308 57.368 56.100 -0.067 0.000 0.955 205 R CB -0.439 29.689 30.300 -0.287 0.000 0.851 205 R HN 0.241 nan 8.270 nan 0.000 0.432 206 I N 0.707 121.289 120.570 0.021 0.000 2.335 206 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 206 I C 2.433 178.541 176.117 -0.015 0.000 1.129 206 I CA 1.133 62.430 61.300 -0.005 0.000 1.402 206 I CB -0.373 37.622 38.000 -0.008 0.000 1.069 206 I HN 0.304 nan 8.210 nan 0.000 0.424 207 A N 0.671 123.486 122.820 -0.009 0.000 1.877 207 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 207 A C 2.225 179.803 177.584 -0.009 0.000 1.186 207 A CA 1.700 53.728 52.037 -0.016 0.000 0.620 207 A CB -0.478 18.523 19.000 0.002 0.000 0.822 207 A HN 0.442 nan 8.150 nan 0.000 0.443 208 E N -0.084 120.115 120.200 -0.003 0.000 2.016 208 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 208 E C 1.838 178.425 176.600 -0.022 0.000 0.985 208 E CA 1.058 57.449 56.400 -0.015 0.000 0.802 208 E CB -0.349 29.337 29.700 -0.024 0.000 0.762 208 E HN 0.580 nan 8.360 nan 0.000 0.448 209 L N 1.305 122.512 121.223 -0.026 0.000 2.450 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.225 209 L C 2.114 178.971 176.870 -0.023 0.000 1.145 209 L CA 0.969 55.793 54.840 -0.026 0.000 0.801 209 L CB -0.434 41.609 42.059 -0.028 0.000 0.924 209 L HN 0.158 nan 8.230 nan 0.000 0.447 210 S N -1.482 114.205 115.700 -0.023 0.000 2.593 210 S HA 0.286 4.756 4.470 -0.000 0.000 0.236 210 S C 1.256 175.840 174.600 -0.025 0.000 0.991 210 S CA 0.144 58.329 58.200 -0.025 0.000 0.963 210 S CB 0.672 63.856 63.200 -0.027 0.000 0.865 210 S HN 0.427 nan 8.310 nan 0.000 0.488 211 G N 2.242 111.028 108.800 -0.022 0.000 2.323 211 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 211 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 211 G C 0.193 175.081 174.900 -0.020 0.000 1.040 211 G CA 0.179 45.267 45.100 -0.021 0.000 0.942 211 G HN 1.165 nan 8.290 nan 0.000 0.506 212 N N -1.521 117.167 118.700 -0.020 0.000 2.746 212 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 212 N C 0.700 176.193 175.510 -0.029 0.000 1.055 212 N CA 1.414 54.452 53.050 -0.020 0.000 0.699 212 N CB -0.333 38.148 38.487 -0.011 0.000 0.919 212 N HN 0.635 nan 8.380 nan 0.000 0.548 213 R N -0.278 120.200 120.500 -0.037 0.000 2.688 213 R HA 0.229 4.569 4.340 -0.000 0.000 0.396 213 R C -1.847 174.420 176.300 -0.054 0.000 1.081 213 R CA -0.683 55.390 56.100 -0.045 0.000 1.093 213 R CB 0.664 30.940 30.300 -0.040 0.000 1.338 213 R HN 0.350 nan 8.270 nan 0.000 0.613 214 P HA -0.171 nan 4.420 nan 0.000 0.217 214 P C 1.415 178.661 177.300 -0.089 0.000 1.150 214 P CA 0.682 63.735 63.100 -0.078 0.000 0.832 214 P CB 0.435 32.075 31.700 -0.099 0.000 0.787 215 L N 0.241 121.395 121.223 -0.115 0.000 1.994 215 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 215 L C 2.371 179.199 176.870 -0.070 0.000 1.071 215 L CA 2.394 57.162 54.840 -0.120 0.000 0.745 215 L CB -1.772 40.183 42.059 -0.174 0.000 0.892 215 L HN -0.071 nan 8.230 nan 0.000 0.431 216 T N -1.011 113.506 114.554 -0.061 0.000 2.684 216 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 216 T C 1.968 176.660 174.700 -0.013 0.000 1.036 216 T CA 1.778 63.851 62.100 -0.045 0.000 1.148 216 T CB -0.505 68.329 68.868 -0.056 0.000 0.863 216 T HN 0.198 nan 8.240 nan 0.000 0.436 217 V N 1.394 121.298 119.914 -0.017 0.000 2.255 217 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 217 V C 2.428 178.544 176.094 0.038 0.000 1.051 217 V CA 1.631 63.940 62.300 0.014 0.000 1.018 217 V CB -0.623 31.195 31.823 -0.007 0.000 0.641 217 V HN 0.472 nan 8.190 nan 0.000 0.445 218 I N -1.079 119.489 120.570 -0.004 0.000 2.252 218 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 218 I C 2.598 178.717 176.117 0.003 0.000 1.102 218 I CA 1.303 62.594 61.300 -0.016 0.000 1.385 218 I CB -0.356 37.614 38.000 -0.049 0.000 1.064 218 I HN 0.269 nan 8.210 nan 0.000 0.414 219 M N -0.147 119.464 119.600 0.018 0.000 2.086 219 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 219 M C 2.483 178.829 176.300 0.077 0.000 1.067 219 M CA 1.849 57.186 55.300 0.061 0.000 1.116 219 M CB -1.510 31.085 32.600 -0.008 0.000 1.348 219 M HN 0.378 nan 8.290 nan 0.000 0.407 220 H N 0.262 119.299 119.070 -0.056 0.000 2.319 220 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 220 H C 1.694 177.054 175.328 0.053 0.000 1.092 220 H CA 2.532 58.556 56.048 -0.040 0.000 1.302 220 H CB 0.084 29.814 29.762 -0.053 0.000 1.373 220 H HN 0.439 nan 8.280 nan 0.000 0.497 221 T N -0.594 113.945 114.554 -0.025 0.000 2.833 221 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 221 T C 2.311 176.962 174.700 -0.080 0.000 1.054 221 T CA 1.288 63.347 62.100 -0.068 0.000 1.135 221 T CB -0.420 68.447 68.868 -0.002 0.000 0.869 221 T HN 0.298 nan 8.240 nan 0.000 0.466 222 I N -0.449 120.084 120.570 -0.061 0.000 2.353 222 I HA 0.011 4.181 4.170 -0.000 0.000 0.248 222 I C 2.091 178.208 176.117 -0.000 0.000 1.119 222 I CA 0.996 62.199 61.300 -0.162 0.000 1.417 222 I CB -0.333 37.511 38.000 -0.260 0.000 1.078 222 I HN 0.086 nan 8.210 nan 0.000 0.421 223 F N 1.107 120.982 119.950 -0.125 0.000 2.186 223 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 223 F C 2.711 178.454 175.800 -0.094 0.000 1.090 223 F CA 1.253 59.212 58.000 -0.068 0.000 1.307 223 F CB -0.544 38.424 39.000 -0.053 0.000 1.019 223 F HN 0.068 nan 8.300 nan 0.000 0.489 224 Q N 0.105 119.900 119.800 -0.008 0.000 1.993 224 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 224 Q C 2.236 178.226 176.000 -0.016 0.000 0.984 224 Q CA 1.732 57.498 55.803 -0.061 0.000 0.837 224 Q CB -0.839 27.811 28.738 -0.147 0.000 0.902 224 Q HN 0.383 nan 8.270 nan 0.000 0.423 225 E N 1.021 121.211 120.200 -0.017 0.000 2.114 225 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 225 E C 1.489 178.113 176.600 0.041 0.000 1.008 225 E CA 1.477 57.888 56.400 0.018 0.000 0.810 225 E CB -0.013 29.698 29.700 0.018 0.000 0.739 225 E HN 0.180 nan 8.360 nan 0.000 0.456 226 R N -0.284 120.230 120.500 0.023 0.000 2.317 226 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 226 R C 0.114 176.411 176.300 -0.005 0.000 0.914 226 R CA 0.643 56.755 56.100 0.021 0.000 1.060 226 R CB 0.137 30.438 30.300 0.001 0.000 1.015 226 R HN 0.153 nan 8.270 nan 0.000 0.498 227 D N 0.070 120.470 120.400 0.000 0.000 2.837 227 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 227 D C 0.454 176.753 176.300 -0.002 0.000 1.152 227 D CA 0.479 54.480 54.000 0.002 0.000 0.736 227 D CB -0.955 39.839 40.800 -0.009 0.000 1.084 227 D HN 0.265 nan 8.370 nan 0.000 0.429 228 L N -0.506 120.718 121.223 0.002 0.000 2.141 228 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 228 L C 2.577 179.567 176.870 0.200 0.000 1.094 228 L CA 0.641 55.515 54.840 0.057 0.000 0.763 228 L CB -0.301 41.631 42.059 -0.212 0.000 0.908 228 L HN 0.275 nan 8.230 nan 0.000 0.437 229 L N -0.009 121.343 121.223 0.216 0.000 2.012 229 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 229 L C 2.742 179.689 176.870 0.128 0.000 1.073 229 L CA 1.590 56.560 54.840 0.216 0.000 0.748 229 L CB -0.447 41.712 42.059 0.167 0.000 0.891 229 L HN 0.252 nan 8.230 nan 0.000 0.431 230 K N -0.445 119.992 120.400 0.062 0.000 1.984 230 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 230 K C 2.028 178.602 176.600 -0.043 0.000 1.046 230 K CA 1.892 58.188 56.287 0.014 0.000 0.934 230 K CB -0.140 32.357 32.500 -0.006 0.000 0.717 230 K HN 0.168 nan 8.250 nan 0.000 0.438 231 T N 0.375 114.849 114.554 -0.134 0.000 2.760 231 T HA -0.168 4.181 4.350 -0.000 0.000 0.269 231 T C 0.888 175.264 174.700 -0.540 0.000 1.047 231 T CA 1.476 63.348 62.100 -0.380 0.000 1.139 231 T CB -0.186 68.338 68.868 -0.573 0.000 0.855 231 T HN 0.184 nan 8.240 nan 0.000 0.471 232 F N 0.260 120.239 119.950 0.050 0.000 2.698 232 F HA 0.379 4.906 4.527 -0.000 0.000 0.304 232 F C 0.334 176.173 175.800 0.064 0.000 1.108 232 F CA -0.892 57.148 58.000 0.066 0.000 1.263 232 F CB 0.297 39.357 39.000 0.100 0.000 1.013 232 F HN -0.243 nan 8.300 nan 0.000 0.532 233 K N 1.306 121.797 120.400 0.151 0.000 3.451 233 K HA -0.200 4.120 4.320 -0.000 0.000 0.273 233 K C -0.467 176.206 176.600 0.122 0.000 0.944 233 K CA 0.577 56.930 56.287 0.111 0.000 0.734 233 K CB -2.106 30.445 32.500 0.085 0.000 1.437 233 K HN 0.428 nan 8.250 nan 0.000 0.454 234 I N 1.427 122.082 120.570 0.142 0.000 2.312 234 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 234 I C -1.821 174.338 176.117 0.070 0.000 1.031 234 I CA -2.345 59.016 61.300 0.101 0.000 1.293 234 I CB 0.871 38.955 38.000 0.139 0.000 1.403 234 I HN -0.134 nan 8.210 nan 0.000 0.484 235 P HA 0.022 nan 4.420 nan 0.000 0.265 235 P C 1.103 178.422 177.300 0.032 0.000 1.222 235 P CA -0.069 63.051 63.100 0.033 0.000 0.767 235 P CB 0.749 32.460 31.700 0.019 0.000 0.801 236 V N 4.030 123.975 119.914 0.051 0.000 2.317 236 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 236 V C 2.023 178.131 176.094 0.023 0.000 1.065 236 V CA 2.462 64.800 62.300 0.065 0.000 1.049 236 V CB -1.044 30.834 31.823 0.091 0.000 0.651 236 V HN 0.643 nan 8.190 nan 0.000 0.450 237 D N -0.732 119.675 120.400 0.011 0.000 2.144 237 D HA -0.191 4.448 4.640 -0.000 0.000 0.199 237 D C 1.922 178.220 176.300 -0.003 0.000 0.984 237 D CA 1.854 55.851 54.000 -0.004 0.000 0.834 237 D CB -0.495 40.306 40.800 0.001 0.000 0.955 237 D HN 0.444 nan 8.370 nan 0.000 0.465 238 T N 1.524 116.079 114.554 0.000 0.000 2.737 238 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 238 T C 2.043 176.740 174.700 -0.004 0.000 1.038 238 T CA 0.309 62.407 62.100 -0.003 0.000 1.144 238 T CB -0.317 68.539 68.868 -0.020 0.000 0.866 238 T HN 0.133 nan 8.240 nan 0.000 0.434 239 L N 0.270 121.475 121.223 -0.031 0.000 1.970 239 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 239 L C 2.309 179.166 176.870 -0.022 0.000 1.071 239 L CA 1.648 56.449 54.840 -0.066 0.000 0.751 239 L CB -0.354 41.647 42.059 -0.097 0.000 0.889 239 L HN 0.223 nan 8.230 nan 0.000 0.432 240 I N -0.325 120.226 120.570 -0.033 0.000 2.286 240 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 240 I C 2.484 178.584 176.117 -0.028 0.000 1.115 240 I CA 1.529 62.796 61.300 -0.056 0.000 1.392 240 I CB -0.756 37.184 38.000 -0.100 0.000 1.065 240 I HN 0.222 nan 8.210 nan 0.000 0.418 241 T N -0.645 113.909 114.554 -0.001 0.000 2.746 241 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 241 T C 1.835 176.552 174.700 0.028 0.000 1.039 241 T CA 1.693 63.801 62.100 0.014 0.000 1.142 241 T CB -0.478 68.407 68.868 0.029 0.000 0.866 241 T HN 0.333 nan 8.240 nan 0.000 0.444 242 Y N 1.773 122.045 120.300 -0.047 0.000 2.133 242 Y HA -0.029 4.521 4.550 -0.000 0.000 0.287 242 Y C 2.072 177.960 175.900 -0.020 0.000 1.134 242 Y CA 1.024 59.102 58.100 -0.036 0.000 1.133 242 Y CB -0.631 37.787 38.460 -0.070 0.000 0.987 242 Y HN 0.089 nan 8.280 nan 0.000 0.502 243 L N -0.667 120.509 121.223 -0.079 0.000 2.043 243 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 243 L C 2.532 179.318 176.870 -0.140 0.000 1.075 243 L CA 1.496 56.260 54.840 -0.126 0.000 0.752 243 L CB -0.637 41.388 42.059 -0.056 0.000 0.891 243 L HN 0.344 nan 8.230 nan 0.000 0.432 244 M N -0.744 118.797 119.600 -0.098 0.000 2.086 244 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 244 M C 2.400 178.668 176.300 -0.054 0.000 1.067 244 M CA 2.102 57.365 55.300 -0.063 0.000 1.116 244 M CB -1.460 31.114 32.600 -0.043 0.000 1.348 244 M HN 0.279 nan 8.290 nan 0.000 0.407 245 T N 1.423 115.924 114.554 -0.089 0.000 2.708 245 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 245 T C 1.857 176.557 174.700 -0.001 0.000 1.037 245 T CA 1.237 63.322 62.100 -0.025 0.000 1.146 245 T CB -0.506 68.317 68.868 -0.076 0.000 0.865 245 T HN 0.227 nan 8.240 nan 0.000 0.435 246 L N 1.486 122.544 121.223 -0.276 0.000 1.989 246 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 246 L C 2.493 179.413 176.870 0.082 0.000 1.071 246 L CA 2.079 56.780 54.840 -0.232 0.000 0.749 246 L CB -0.774 41.028 42.059 -0.429 0.000 0.890 246 L HN 0.264 nan 8.230 nan 0.000 0.431 247 E N -0.841 119.400 120.200 0.067 0.000 2.118 247 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 247 E C 1.763 178.471 176.600 0.179 0.000 0.992 247 E CA 1.578 58.067 56.400 0.147 0.000 0.804 247 E CB -0.107 29.601 29.700 0.013 0.000 0.741 247 E HN 0.566 nan 8.360 nan 0.000 0.458 248 D N -0.526 119.942 120.400 0.113 0.000 2.178 248 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 248 D C 1.136 177.448 176.300 0.019 0.000 0.980 248 D CA 1.020 55.052 54.000 0.052 0.000 0.842 248 D CB -0.197 40.603 40.800 0.001 0.000 0.948 248 D HN 0.391 nan 8.370 nan 0.000 0.472 249 H N -1.613 117.481 119.070 0.041 0.000 2.543 249 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 249 H C -0.347 174.995 175.328 0.024 0.000 1.005 249 H CA 0.098 56.158 56.048 0.020 0.000 1.146 249 H CB -0.265 29.455 29.762 -0.070 0.000 1.353 249 H HN 0.128 nan 8.280 nan 0.000 0.595 250 Y N 0.922 121.311 120.300 0.148 0.000 2.327 250 Y HA 0.119 4.669 4.550 -0.000 0.000 0.336 250 Y C 0.516 176.544 175.900 0.213 0.000 1.035 250 Y CA -0.598 57.577 58.100 0.125 0.000 1.165 250 Y CB 0.343 38.825 38.460 0.036 0.000 1.181 250 Y HN 0.268 nan 8.280 nan 0.000 0.494 251 H N 2.255 121.430 119.070 0.175 0.000 2.964 251 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 251 H C 0.568 175.963 175.328 0.111 0.000 1.030 251 H CA 0.051 56.171 56.048 0.119 0.000 1.445 251 H CB 1.152 30.986 29.762 0.120 0.000 1.449 251 H HN 0.962 nan 8.280 nan 0.000 0.581 252 A N 3.330 126.256 122.820 0.176 0.000 1.970 252 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 252 A C 1.648 179.292 177.584 0.099 0.000 1.170 252 A CA 1.149 53.251 52.037 0.108 0.000 0.645 252 A CB -0.056 18.978 19.000 0.056 0.000 0.816 252 A HN 0.849 nan 8.150 nan 0.000 0.447 253 D N -0.321 120.142 120.400 0.106 0.000 2.323 253 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 253 D C -0.162 176.210 176.300 0.120 0.000 1.129 253 D CA 0.064 54.118 54.000 0.091 0.000 0.865 253 D CB -0.372 40.468 40.800 0.067 0.000 0.913 253 D HN 0.096 nan 8.370 nan 0.000 0.517 254 V N 1.132 121.137 119.914 0.152 0.000 2.347 254 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 254 V C 1.452 177.609 176.094 0.105 0.000 1.021 254 V CA -0.402 61.985 62.300 0.145 0.000 0.847 254 V CB 1.003 32.936 31.823 0.184 0.000 0.990 254 V HN 0.195 nan 8.190 nan 0.000 0.444 255 A N 4.210 127.079 122.820 0.082 0.000 1.908 255 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 255 A C 1.769 179.408 177.584 0.092 0.000 1.181 255 A CA 2.252 54.328 52.037 0.066 0.000 0.627 255 A CB -0.335 18.687 19.000 0.035 0.000 0.818 255 A HN 0.919 nan 8.150 nan 0.000 0.445 256 Y N -1.320 118.926 120.300 -0.090 0.000 2.569 256 Y HA 0.213 4.763 4.550 -0.000 0.000 0.278 256 Y C 0.669 176.378 175.900 -0.319 0.000 1.130 256 Y CA 0.317 58.298 58.100 -0.199 0.000 1.280 256 Y CB 0.252 38.436 38.460 -0.460 0.000 1.379 256 Y HN 0.354 nan 8.280 nan 0.000 0.508 257 H N 2.251 121.295 119.070 -0.044 0.000 3.195 257 H HA 0.191 4.747 4.556 -0.000 0.000 0.241 257 H C -0.808 174.527 175.328 0.011 0.000 1.823 257 H CA 0.083 56.026 56.048 -0.176 0.000 1.466 257 H CB -0.966 28.435 29.762 -0.601 0.000 1.819 257 H HN 0.404 nan 8.280 nan 0.000 0.575 258 N N -0.679 118.070 118.700 0.081 0.000 3.229 258 N HA 0.047 4.787 4.740 -0.000 0.000 0.315 258 N C 0.917 176.289 175.510 -0.230 0.000 1.520 258 N CA -0.985 52.141 53.050 0.127 0.000 0.769 258 N CB 0.383 38.922 38.487 0.087 0.000 1.766 258 N HN 0.147 nan 8.380 nan 0.000 0.618 259 N N 0.154 118.659 118.700 -0.325 0.000 2.348 259 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 259 N C 1.074 176.360 175.510 -0.373 0.000 1.019 259 N CA 1.234 53.925 53.050 -0.599 0.000 0.880 259 N CB -0.402 37.914 38.487 -0.284 0.000 0.965 259 N HN 0.672 nan 8.380 nan 0.000 0.437 260 I N 0.388 120.848 120.570 -0.184 0.000 2.286 260 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 260 I C 2.657 178.727 176.117 -0.077 0.000 1.104 260 I CA 1.202 62.431 61.300 -0.118 0.000 1.397 260 I CB -0.562 37.401 38.000 -0.062 0.000 1.072 260 I HN 0.146 nan 8.210 nan 0.000 0.417 261 H N 1.744 120.693 119.070 -0.201 0.000 2.319 261 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 261 H C 2.179 177.308 175.328 -0.332 0.000 1.092 261 H CA 1.867 57.656 56.048 -0.431 0.000 1.302 261 H CB -0.183 29.209 29.762 -0.618 0.000 1.373 261 H HN 0.262 nan 8.280 nan 0.000 0.497 262 A N 1.118 123.636 122.820 -0.503 0.000 1.892 262 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 262 A C 2.708 180.079 177.584 -0.355 0.000 1.188 262 A CA 2.396 54.141 52.037 -0.487 0.000 0.631 262 A CB -1.585 16.916 19.000 -0.831 0.000 0.822 262 A HN 0.674 nan 8.150 nan 0.000 0.447 263 A N -0.380 122.244 122.820 -0.326 0.000 1.940 263 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 263 A C 1.864 179.316 177.584 -0.219 0.000 1.176 263 A CA 2.305 54.207 52.037 -0.225 0.000 0.631 263 A CB -0.686 18.198 19.000 -0.193 0.000 0.814 263 A HN 0.571 nan 8.150 nan 0.000 0.446 264 D N -0.511 119.727 120.400 -0.270 0.000 2.097 264 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 264 D C 1.802 177.902 176.300 -0.334 0.000 0.984 264 D CA 1.524 55.351 54.000 -0.288 0.000 0.826 264 D CB -0.129 40.489 40.800 -0.304 0.000 0.973 264 D HN 0.148 nan 8.370 nan 0.000 0.460 265 V N -0.068 119.599 119.914 -0.412 0.000 2.427 265 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 265 V C 2.628 178.588 176.094 -0.223 0.000 1.051 265 V CA 1.109 63.189 62.300 -0.368 0.000 1.048 265 V CB -0.313 31.209 31.823 -0.502 0.000 0.666 265 V HN 0.132 nan 8.190 nan 0.000 0.456 266 V N -0.278 119.533 119.914 -0.172 0.000 2.261 266 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 266 V C 2.535 178.614 176.094 -0.024 0.000 1.047 266 V CA 2.296 64.552 62.300 -0.073 0.000 1.015 266 V CB -0.671 31.122 31.823 -0.050 0.000 0.642 266 V HN 0.537 nan 8.190 nan 0.000 0.446 267 Q N -0.043 119.720 119.800 -0.060 0.000 2.124 267 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 267 Q C 2.390 178.412 176.000 0.037 0.000 0.977 267 Q CA 2.205 58.008 55.803 -0.000 0.000 0.850 267 Q CB -0.169 28.529 28.738 -0.067 0.000 0.901 267 Q HN 0.665 nan 8.270 nan 0.000 0.429 268 S N -0.108 115.538 115.700 -0.090 0.000 2.368 268 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 268 S C 1.969 176.654 174.600 0.142 0.000 1.029 268 S CA 1.528 59.694 58.200 -0.055 0.000 0.988 268 S CB -0.335 62.718 63.200 -0.246 0.000 0.838 268 S HN 0.447 nan 8.310 nan 0.000 0.462 269 T N 0.778 115.355 114.554 0.038 0.000 2.746 269 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 269 T C 1.715 176.466 174.700 0.085 0.000 1.039 269 T CA 1.742 63.854 62.100 0.020 0.000 1.142 269 T CB -0.440 68.408 68.868 -0.034 0.000 0.866 269 T HN 0.574 nan 8.240 nan 0.000 0.444 270 H N 1.028 120.116 119.070 0.031 0.000 2.319 270 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 270 H C 1.984 177.370 175.328 0.096 0.000 1.092 270 H CA 1.640 57.718 56.048 0.049 0.000 1.302 270 H CB -0.623 29.164 29.762 0.042 0.000 1.373 270 H HN 0.152 nan 8.280 nan 0.000 0.497 271 V N 0.635 120.567 119.914 0.028 0.000 2.358 271 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 271 V C 2.790 178.933 176.094 0.081 0.000 1.047 271 V CA 1.719 64.046 62.300 0.046 0.000 1.035 271 V CB -0.652 31.383 31.823 0.353 0.000 0.658 271 V HN 0.397 nan 8.190 nan 0.000 0.452 272 L N -0.673 120.647 121.223 0.162 0.000 2.083 272 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 272 L C 2.413 179.371 176.870 0.146 0.000 1.083 272 L CA 1.442 56.369 54.840 0.145 0.000 0.752 272 L CB -0.532 41.563 42.059 0.060 0.000 0.899 272 L HN 0.311 nan 8.230 nan 0.000 0.433 273 L N -0.853 120.413 121.223 0.072 0.000 2.191 273 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 273 L C 2.177 179.101 176.870 0.090 0.000 1.103 273 L CA 0.888 55.777 54.840 0.082 0.000 0.769 273 L CB -0.249 41.824 42.059 0.024 0.000 0.908 273 L HN 0.190 nan 8.230 nan 0.000 0.438 274 S N -1.667 114.040 115.700 0.012 0.000 2.631 274 S HA -0.022 4.448 4.470 -0.000 0.000 0.217 274 S C 0.889 175.509 174.600 0.033 0.000 0.958 274 S CA -0.006 58.193 58.200 -0.001 0.000 0.920 274 S CB -0.199 62.949 63.200 -0.088 0.000 0.776 274 S HN 0.355 nan 8.310 nan 0.000 0.517 275 T N 3.192 117.792 114.554 0.076 0.000 2.934 275 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 275 T C -1.657 173.066 174.700 0.039 0.000 1.042 275 T CA -1.358 60.782 62.100 0.066 0.000 1.145 275 T CB 0.644 69.588 68.868 0.126 0.000 0.982 275 T HN -0.002 nan 8.240 nan 0.000 0.544 276 P HA -0.107 nan 4.420 nan 0.000 0.216 276 P C 1.284 178.574 177.300 -0.016 0.000 1.157 276 P CA 1.507 64.603 63.100 -0.007 0.000 0.880 276 P CB -0.062 31.626 31.700 -0.020 0.000 0.791 277 A N -1.186 121.615 122.820 -0.032 0.000 2.131 277 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 277 A C 1.729 179.280 177.584 -0.055 0.000 1.158 277 A CA 1.257 53.259 52.037 -0.058 0.000 0.665 277 A CB -1.342 17.598 19.000 -0.100 0.000 0.795 277 A HN 0.197 nan 8.150 nan 0.000 0.460 278 L N -0.353 120.866 121.223 -0.008 0.000 2.965 278 L HA 0.191 4.531 4.340 -0.000 0.000 0.254 278 L C 0.179 177.052 176.870 0.006 0.000 1.220 278 L CA -0.491 54.353 54.840 0.007 0.000 1.023 278 L CB 0.035 42.194 42.059 0.168 0.000 1.355 278 L HN 0.203 nan 8.230 nan 0.000 0.545 279 E N 1.894 122.088 120.200 -0.011 0.000 2.606 279 E HA 0.073 4.423 4.350 -0.000 0.000 0.248 279 E C 1.152 177.737 176.600 -0.024 0.000 1.005 279 E CA 0.816 57.212 56.400 -0.006 0.000 0.946 279 E CB 0.409 30.100 29.700 -0.016 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.154 125.975 122.820 0.002 0.000 2.774 280 A HA -0.244 4.076 4.320 -0.000 0.000 0.290 280 A C 1.231 178.778 177.584 -0.062 0.000 1.484 280 A CA 1.019 53.052 52.037 -0.006 0.000 0.863 280 A CB -2.009 16.984 19.000 -0.012 0.000 0.989 280 A HN 0.451 nan 8.150 nan 0.000 0.554 281 V N -2.102 117.728 119.914 -0.141 0.000 2.535 281 V HA 0.097 4.217 4.120 -0.000 0.000 0.246 281 V C 1.068 176.892 176.094 -0.450 0.000 1.045 281 V CA 1.623 63.703 62.300 -0.367 0.000 1.058 281 V CB -0.368 31.085 31.823 -0.617 0.000 0.689 281 V HN 0.543 nan 8.190 nan 0.000 0.461 282 F N 0.697 120.665 119.950 0.031 0.000 2.422 282 F HA 0.497 5.024 4.527 -0.000 0.000 0.333 282 F C 0.973 176.804 175.800 0.052 0.000 1.095 282 F CA -0.959 57.068 58.000 0.044 0.000 1.038 282 F CB 0.953 39.984 39.000 0.051 0.000 1.156 282 F HN -0.063 nan 8.300 nan 0.000 0.483 283 T N -2.208 112.504 114.554 0.263 0.000 2.788 283 T HA 0.107 4.457 4.350 -0.000 0.000 0.287 283 T C 0.818 175.642 174.700 0.206 0.000 1.007 283 T CA -0.673 61.537 62.100 0.184 0.000 1.005 283 T CB 0.750 69.717 68.868 0.165 0.000 1.012 283 T HN 0.537 nan 8.240 nan 0.000 0.530 284 D N -0.071 120.445 120.400 0.192 0.000 2.178 284 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 284 D C 1.897 178.446 176.300 0.415 0.000 0.980 284 D CA 0.690 54.845 54.000 0.260 0.000 0.842 284 D CB -0.136 40.753 40.800 0.149 0.000 0.948 284 D HN 0.374 nan 8.370 nan 0.000 0.472 285 L N 1.445 122.904 121.223 0.393 0.000 2.056 285 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 285 L C 1.970 178.886 176.870 0.076 0.000 1.078 285 L CA 1.646 56.602 54.840 0.192 0.000 0.749 285 L CB -0.320 41.828 42.059 0.148 0.000 0.901 285 L HN -0.070 nan 8.230 nan 0.000 0.433 286 E N -0.546 119.734 120.200 0.132 0.000 2.072 286 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 286 E C 2.278 178.883 176.600 0.009 0.000 0.985 286 E CA 1.506 57.961 56.400 0.092 0.000 0.801 286 E CB -0.191 29.628 29.700 0.199 0.000 0.750 286 E HN 0.525 nan 8.360 nan 0.000 0.452 287 I N 0.835 121.438 120.570 0.056 0.000 2.226 287 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 287 I C 2.461 178.582 176.117 0.008 0.000 1.100 287 I CA 0.560 61.870 61.300 0.016 0.000 1.374 287 I CB -0.142 37.906 38.000 0.080 0.000 1.057 287 I HN 0.137 nan 8.210 nan 0.000 0.413 288 L N 1.228 122.462 121.223 0.018 0.000 2.017 288 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 288 L C 2.586 179.489 176.870 0.054 0.000 1.073 288 L CA 2.207 57.028 54.840 -0.032 0.000 0.745 288 L CB -0.791 41.143 42.059 -0.208 0.000 0.894 288 L HN 0.189 nan 8.230 nan 0.000 0.432 289 A N -0.399 122.431 122.820 0.016 0.000 1.883 289 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 289 A C 2.469 180.119 177.584 0.109 0.000 1.186 289 A CA 2.117 54.199 52.037 0.075 0.000 0.624 289 A CB -1.316 17.703 19.000 0.032 0.000 0.822 289 A HN 0.609 nan 8.150 nan 0.000 0.444 290 A N -0.144 122.688 122.820 0.020 0.000 1.883 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 290 A C 2.154 179.754 177.584 0.028 0.000 1.186 290 A CA 1.633 53.657 52.037 -0.021 0.000 0.624 290 A CB -0.619 18.306 19.000 -0.124 0.000 0.822 290 A HN 0.517 nan 8.150 nan 0.000 0.444 291 I N -2.096 118.517 120.570 0.073 0.000 2.202 291 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 291 I C 2.367 178.610 176.117 0.210 0.000 1.091 291 I CA 1.489 62.863 61.300 0.124 0.000 1.368 291 I CB -0.368 37.705 38.000 0.122 0.000 1.058 291 I HN 0.428 nan 8.210 nan 0.000 0.410 292 F N 1.997 122.036 119.950 0.148 0.000 2.134 292 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 292 F C 2.473 178.336 175.800 0.105 0.000 1.097 292 F CA 1.326 59.441 58.000 0.191 0.000 1.264 292 F CB -0.427 38.733 39.000 0.267 0.000 1.001 292 F HN -0.001 nan 8.300 nan 0.000 0.479 293 A N -0.466 122.379 122.820 0.041 0.000 1.883 293 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 293 A C 2.388 179.925 177.584 -0.078 0.000 1.186 293 A CA 2.149 54.144 52.037 -0.070 0.000 0.624 293 A CB -1.328 17.688 19.000 0.027 0.000 0.822 293 A HN 0.439 nan 8.150 nan 0.000 0.444 294 S N -0.062 115.612 115.700 -0.045 0.000 2.359 294 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 294 S C 2.329 176.944 174.600 0.026 0.000 1.035 294 S CA 1.304 59.472 58.200 -0.054 0.000 1.018 294 S CB -0.584 62.566 63.200 -0.082 0.000 0.876 294 S HN 0.841 nan 8.310 nan 0.000 0.448 295 A N 1.702 124.499 122.820 -0.039 0.000 1.948 295 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 295 A C 2.066 179.628 177.584 -0.037 0.000 1.177 295 A CA 1.725 53.733 52.037 -0.047 0.000 0.636 295 A CB -0.765 18.216 19.000 -0.031 0.000 0.815 295 A HN 0.720 nan 8.150 nan 0.000 0.449 296 I N -3.660 116.795 120.570 -0.191 0.000 3.956 296 I HA 0.093 4.263 4.170 -0.000 0.000 0.333 296 I C 1.860 177.894 176.117 -0.139 0.000 1.302 296 I CA 0.656 61.839 61.300 -0.194 0.000 1.122 296 I CB -0.507 37.229 38.000 -0.441 0.000 1.013 296 I HN 0.490 nan 8.210 nan 0.000 0.405 297 H N 1.143 120.137 119.070 -0.126 0.000 2.496 297 H HA -0.180 4.375 4.556 -0.000 0.000 0.296 297 H C 0.109 175.289 175.328 -0.246 0.000 1.107 297 H CA 1.819 57.807 56.048 -0.100 0.000 1.263 297 H CB -0.097 29.633 29.762 -0.053 0.000 1.369 297 H HN 0.440 nan 8.280 nan 0.000 0.541 298 D N 0.736 120.619 120.400 -0.861 0.000 2.562 298 D HA 0.101 4.740 4.640 -0.000 0.000 0.246 298 D C -0.031 175.767 176.300 -0.838 0.000 1.347 298 D CA -0.272 53.054 54.000 -1.122 0.000 0.800 298 D CB 0.830 41.338 40.800 -0.486 0.000 1.111 298 D HN 0.124 nan 8.370 nan 0.000 0.508 299 V N 1.641 121.044 119.914 -0.851 0.000 2.720 299 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 299 V C 0.726 176.547 176.094 -0.455 0.000 1.071 299 V CA 1.130 62.716 62.300 -1.189 0.000 1.199 299 V CB 0.548 31.905 31.823 -0.777 0.000 0.900 299 V HN 0.413 nan 8.190 nan 0.000 0.494 300 D N 2.889 123.028 120.400 -0.434 0.000 2.945 300 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 300 D C 0.087 176.300 176.300 -0.144 0.000 1.158 300 D CA 1.311 55.243 54.000 -0.114 0.000 0.805 300 D CB -1.425 39.443 40.800 0.114 0.000 1.098 300 D HN 0.913 nan 8.370 nan 0.000 0.426 301 H N 0.064 118.970 119.070 -0.274 0.000 2.848 301 H HA 0.167 4.723 4.556 -0.000 0.000 0.317 301 H C -1.467 173.657 175.328 -0.340 0.000 1.046 301 H CA -0.671 55.319 56.048 -0.096 0.000 1.470 301 H CB 1.292 31.045 29.762 -0.015 0.000 1.483 301 H HN 0.131 nan 8.280 nan 0.000 0.548 302 P HA 0.044 nan 4.420 nan 0.000 0.241 302 P C 0.674 178.123 177.300 0.248 0.000 1.191 302 P CA 1.319 64.508 63.100 0.149 0.000 0.771 302 P CB 0.565 32.332 31.700 0.112 0.000 0.929 303 G N -0.455 108.608 108.800 0.438 0.000 2.157 303 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.239 303 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.239 303 G C 0.064 175.056 174.900 0.153 0.000 0.982 303 G CA 0.069 45.318 45.100 0.248 0.000 0.650 303 G HN 0.545 nan 8.290 nan 0.000 0.527 304 V N -1.302 118.686 119.914 0.124 0.000 2.960 304 V HA 0.953 5.073 4.120 -0.000 0.000 0.315 304 V C 0.669 176.801 176.094 0.064 0.000 1.087 304 V CA -0.147 62.114 62.300 -0.065 0.000 0.982 304 V CB 1.517 33.123 31.823 -0.361 0.000 1.039 304 V HN 1.382 nan 8.190 nan 0.000 0.437 305 S N 1.464 117.195 115.700 0.051 0.000 2.624 305 S HA 0.255 4.725 4.470 -0.000 0.000 0.263 305 S C 0.767 175.417 174.600 0.085 0.000 1.287 305 S CA -0.106 58.135 58.200 0.068 0.000 0.990 305 S CB 0.553 63.770 63.200 0.028 0.000 0.950 305 S HN 0.792 nan 8.310 nan 0.000 0.561 306 N N 0.762 119.486 118.700 0.041 0.000 2.120 306 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 306 N C 1.748 177.290 175.510 0.052 0.000 1.024 306 N CA 1.484 54.550 53.050 0.026 0.000 0.852 306 N CB -0.797 37.696 38.487 0.010 0.000 1.003 306 N HN 0.766 nan 8.380 nan 0.000 0.424 307 Q N 0.210 120.044 119.800 0.057 0.000 2.096 307 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 307 Q C 1.861 177.904 176.000 0.071 0.000 0.982 307 Q CA 1.247 57.079 55.803 0.048 0.000 0.850 307 Q CB -0.596 28.164 28.738 0.036 0.000 0.901 307 Q HN 0.413 nan 8.270 nan 0.000 0.422 308 F N -0.222 119.713 119.950 -0.025 0.000 2.102 308 F HA -0.156 4.371 4.527 0.000 0.000 0.298 308 F C 1.615 177.407 175.800 -0.014 0.000 1.105 308 F CA 1.383 59.373 58.000 -0.016 0.000 1.239 308 F CB -0.196 38.800 39.000 -0.008 0.000 0.991 308 F HN 0.096 nan 8.300 nan 0.000 0.474 309 L N -0.018 121.316 121.223 0.184 0.000 2.079 309 L HA -0.261 4.078 4.340 -0.000 0.000 0.210 309 L C 2.397 179.239 176.870 -0.048 0.000 1.081 309 L CA 1.378 56.256 54.840 0.063 0.000 0.752 309 L CB -0.664 41.437 42.059 0.070 0.000 0.896 309 L HN 0.255 nan 8.230 nan 0.000 0.433 310 I N -0.427 120.120 120.570 -0.038 0.000 2.233 310 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 310 I C 2.113 178.174 176.117 -0.093 0.000 1.093 310 I CA 0.949 62.221 61.300 -0.048 0.000 1.380 310 I CB -0.361 37.626 38.000 -0.021 0.000 1.067 310 I HN 0.305 nan 8.210 nan 0.000 0.413 311 N N 0.501 119.122 118.700 -0.132 0.000 2.309 311 N HA -0.128 4.611 4.740 -0.000 0.000 0.182 311 N C 1.702 177.073 175.510 -0.232 0.000 1.018 311 N CA 1.894 54.846 53.050 -0.163 0.000 0.876 311 N CB -0.521 37.869 38.487 -0.163 0.000 0.972 311 N HN 0.447 nan 8.380 nan 0.000 0.434 312 T N -1.712 112.630 114.554 -0.352 0.000 3.144 312 T HA 0.093 4.442 4.350 -0.000 0.000 0.249 312 T C 0.217 174.807 174.700 -0.183 0.000 1.089 312 T CA -0.399 61.494 62.100 -0.346 0.000 0.989 312 T CB -0.225 68.291 68.868 -0.587 0.000 0.992 312 T HN 0.046 nan 8.240 nan 0.000 0.540 313 N N 2.147 120.766 118.700 -0.135 0.000 2.727 313 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 313 N C 0.077 175.548 175.510 -0.065 0.000 1.048 313 N CA 1.052 54.053 53.050 -0.081 0.000 0.714 313 N CB -1.959 36.488 38.487 -0.067 0.000 0.959 313 N HN 0.912 nan 8.380 nan 0.000 0.544 314 S N -0.905 114.757 115.700 -0.063 0.000 2.576 314 S HA 0.123 4.593 4.470 -0.000 0.000 0.272 314 S C 1.330 175.910 174.600 -0.034 0.000 1.352 314 S CA -0.413 57.766 58.200 -0.035 0.000 1.021 314 S CB 1.628 64.822 63.200 -0.010 0.000 0.887 314 S HN 0.127 nan 8.310 nan 0.000 0.542 315 E N 0.113 120.293 120.200 -0.033 0.000 2.150 315 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 315 E C 1.700 178.263 176.600 -0.061 0.000 0.985 315 E CA 0.544 56.916 56.400 -0.046 0.000 0.814 315 E CB -0.372 29.303 29.700 -0.041 0.000 0.752 315 E HN 0.630 nan 8.360 nan 0.000 0.466 316 L N 0.576 121.767 121.223 -0.053 0.000 2.093 316 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 316 L C 2.160 179.053 176.870 0.040 0.000 1.085 316 L CA 1.645 56.464 54.840 -0.035 0.000 0.755 316 L CB -0.747 41.263 42.059 -0.080 0.000 0.904 316 L HN 0.012 nan 8.230 nan 0.000 0.435 317 A N -1.201 121.628 122.820 0.016 0.000 1.968 317 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 317 A C 2.314 179.904 177.584 0.011 0.000 1.169 317 A CA 1.474 53.530 52.037 0.032 0.000 0.638 317 A CB -0.706 18.295 19.000 0.002 0.000 0.812 317 A HN 0.437 nan 8.150 nan 0.000 0.446 318 L N -1.233 119.973 121.223 -0.027 0.000 2.056 318 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 318 L C 2.624 179.448 176.870 -0.076 0.000 1.078 318 L CA 2.131 56.945 54.840 -0.044 0.000 0.749 318 L CB -0.210 41.818 42.059 -0.051 0.000 0.901 318 L HN 0.556 nan 8.230 nan 0.000 0.433 319 M N -0.759 118.759 119.600 -0.138 0.000 2.086 319 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 319 M C 1.167 177.246 176.300 -0.368 0.000 1.067 319 M CA 1.999 57.115 55.300 -0.306 0.000 1.116 319 M CB -0.306 32.003 32.600 -0.485 0.000 1.348 319 M HN 0.185 nan 8.290 nan 0.000 0.407 320 Y N 0.979 121.269 120.300 -0.017 0.000 2.532 320 Y HA 0.309 4.859 4.550 -0.000 0.000 0.283 320 Y C 0.225 176.119 175.900 -0.010 0.000 1.181 320 Y CA -0.603 57.492 58.100 -0.010 0.000 1.256 320 Y CB -0.734 37.718 38.460 -0.013 0.000 1.112 320 Y HN 0.363 nan 8.280 nan 0.000 0.521 321 N N 1.328 120.078 118.700 0.083 0.000 2.714 321 N HA -0.246 4.494 4.740 -0.000 0.000 0.252 321 N C -0.647 174.896 175.510 0.056 0.000 1.014 321 N CA 1.359 54.439 53.050 0.051 0.000 0.735 321 N CB -1.093 37.420 38.487 0.044 0.000 0.924 321 N HN 0.509 nan 8.380 nan 0.000 0.540 322 D N -2.443 117.992 120.400 0.058 0.000 3.018 322 D HA -0.172 4.468 4.640 -0.000 0.000 0.224 322 D C -0.696 175.628 176.300 0.040 0.000 1.185 322 D CA 1.425 55.449 54.000 0.040 0.000 0.858 322 D CB -1.508 39.303 40.800 0.019 0.000 1.112 322 D HN 0.478 nan 8.370 nan 0.000 0.415 323 S N -0.221 115.514 115.700 0.058 0.000 2.520 323 S HA 0.390 4.860 4.470 -0.000 0.000 0.324 323 S C 0.450 175.052 174.600 0.004 0.000 1.069 323 S CA -0.468 57.754 58.200 0.037 0.000 1.121 323 S CB 1.852 65.081 63.200 0.048 0.000 0.971 323 S HN 0.176 nan 8.310 nan 0.000 0.463 324 S N 1.324 117.015 115.700 -0.016 0.000 3.559 324 S HA -0.147 4.323 4.470 -0.000 0.000 0.369 324 S C 1.450 175.963 174.600 -0.145 0.000 0.987 324 S CA 0.442 58.608 58.200 -0.056 0.000 1.187 324 S CB -1.754 61.414 63.200 -0.054 0.000 0.914 324 S HN 0.636 nan 8.310 nan 0.000 0.480 325 V N 0.511 120.366 119.914 -0.098 0.000 2.231 325 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 325 V C 2.272 178.206 176.094 -0.267 0.000 1.058 325 V CA 2.669 64.899 62.300 -0.117 0.000 1.022 325 V CB -0.566 31.251 31.823 -0.010 0.000 0.640 325 V HN 0.675 nan 8.190 nan 0.000 0.445 326 L N -0.650 120.418 121.223 -0.259 0.000 1.994 326 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 326 L C 2.682 179.122 176.870 -0.716 0.000 1.071 326 L CA 1.711 56.264 54.840 -0.478 0.000 0.745 326 L CB -0.647 41.181 42.059 -0.385 0.000 0.892 326 L HN 0.311 nan 8.230 nan 0.000 0.431 327 E N 0.071 120.089 120.200 -0.304 0.000 2.097 327 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 327 E C 1.975 178.460 176.600 -0.192 0.000 1.000 327 E CA 1.103 57.453 56.400 -0.083 0.000 0.804 327 E CB -0.294 29.425 29.700 0.032 0.000 0.740 327 E HN 0.350 nan 8.360 nan 0.000 0.454 328 N N -0.235 118.248 118.700 -0.361 0.000 2.084 328 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 328 N C 1.821 177.082 175.510 -0.414 0.000 1.030 328 N CA 1.282 54.040 53.050 -0.486 0.000 0.849 328 N CB -0.301 37.537 38.487 -1.082 0.000 1.012 328 N HN 0.263 nan 8.380 nan 0.000 0.423 329 H N 1.035 119.751 119.070 -0.591 0.000 2.319 329 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 329 H C 1.848 177.083 175.328 -0.155 0.000 1.092 329 H CA 1.851 57.740 56.048 -0.265 0.000 1.302 329 H CB -0.222 29.389 29.762 -0.253 0.000 1.373 329 H HN 0.317 nan 8.280 nan 0.000 0.497 330 H N 0.027 118.982 119.070 -0.191 0.000 2.319 330 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 330 H C 2.718 177.924 175.328 -0.203 0.000 1.092 330 H CA 1.535 57.437 56.048 -0.243 0.000 1.302 330 H CB -0.735 28.936 29.762 -0.153 0.000 1.373 330 H HN 0.345 nan 8.280 nan 0.000 0.497 331 L N 0.216 121.449 121.223 0.017 0.000 2.012 331 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 331 L C 2.929 179.902 176.870 0.172 0.000 1.073 331 L CA 1.164 56.044 54.840 0.068 0.000 0.748 331 L CB -0.594 41.578 42.059 0.189 0.000 0.891 331 L HN 0.247 nan 8.230 nan 0.000 0.431 332 A N -0.383 122.517 122.820 0.134 0.000 1.873 332 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 332 A C 2.309 179.951 177.584 0.095 0.000 1.193 332 A CA 2.243 54.385 52.037 0.176 0.000 0.629 332 A CB -1.014 18.099 19.000 0.188 0.000 0.826 332 A HN 0.215 nan 8.150 nan 0.000 0.447 333 V N -0.126 119.733 119.914 -0.092 0.000 2.295 333 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 333 V C 2.836 178.881 176.094 -0.081 0.000 1.049 333 V CA 2.031 64.248 62.300 -0.139 0.000 1.024 333 V CB -1.561 30.083 31.823 -0.300 0.000 0.648 333 V HN 0.634 nan 8.190 nan 0.000 0.447 334 G N -0.969 107.770 108.800 -0.101 0.000 2.422 334 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 334 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 334 G C 1.439 176.410 174.900 0.119 0.000 1.146 334 G CA 0.759 45.817 45.100 -0.070 0.000 0.769 334 G HN 0.451 nan 8.290 nan 0.000 0.547 335 F N 0.768 120.838 119.950 0.200 0.000 2.234 335 F HA 0.174 4.700 4.527 -0.000 0.000 0.296 335 F C 2.469 178.366 175.800 0.161 0.000 1.089 335 F CA 1.138 59.271 58.000 0.222 0.000 1.343 335 F CB -0.189 38.905 39.000 0.155 0.000 1.040 335 F HN 0.038 nan 8.300 nan 0.000 0.498 336 K N 1.080 121.652 120.400 0.287 0.000 2.063 336 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 336 K C 1.850 178.541 176.600 0.151 0.000 1.048 336 K CA 1.480 57.872 56.287 0.174 0.000 0.928 336 K CB -0.731 31.832 32.500 0.105 0.000 0.713 336 K HN 0.265 nan 8.250 nan 0.000 0.442 337 L N 0.430 121.736 121.223 0.139 0.000 2.265 337 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 337 L C 2.112 179.166 176.870 0.306 0.000 1.117 337 L CA 0.744 55.668 54.840 0.141 0.000 0.782 337 L CB -0.379 41.690 42.059 0.018 0.000 0.914 337 L HN 0.202 nan 8.230 nan 0.000 0.441 338 L N -0.818 120.607 121.223 0.337 0.000 2.201 338 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 338 L C 2.501 179.452 176.870 0.136 0.000 1.105 338 L CA 0.988 55.945 54.840 0.196 0.000 0.775 338 L CB -0.339 41.807 42.059 0.145 0.000 0.913 338 L HN 0.346 nan 8.230 nan 0.000 0.440 339 Q N -0.193 119.690 119.800 0.138 0.000 2.297 339 Q HA -0.083 4.256 4.340 -0.000 0.000 0.204 339 Q C 0.662 176.711 176.000 0.081 0.000 0.962 339 Q CA 0.535 56.396 55.803 0.096 0.000 0.879 339 Q CB 0.083 28.875 28.738 0.089 0.000 0.947 339 Q HN 0.584 nan 8.270 nan 0.000 0.462 340 E N 1.160 121.416 120.200 0.093 0.000 3.056 340 E HA -0.050 4.300 4.350 -0.000 0.000 0.275 340 E C 0.019 176.659 176.600 0.067 0.000 1.468 340 E CA -0.398 56.048 56.400 0.077 0.000 1.219 340 E CB 0.213 29.962 29.700 0.081 0.000 1.119 340 E HN -0.051 nan 8.360 nan 0.000 0.710 341 E N 2.733 122.967 120.200 0.057 0.000 2.603 341 E HA -0.149 4.201 4.350 -0.000 0.000 0.242 341 E C -0.248 176.380 176.600 0.046 0.000 1.083 341 E CA 0.159 56.586 56.400 0.045 0.000 0.950 341 E CB -0.677 29.047 29.700 0.038 0.000 0.952 341 E HN 0.580 nan 8.360 nan 0.000 0.498 342 N N 3.318 122.040 118.700 0.037 0.000 2.693 342 N HA -0.314 4.426 4.740 -0.000 0.000 0.255 342 N C -0.245 175.287 175.510 0.037 0.000 0.975 342 N CA 1.187 54.253 53.050 0.027 0.000 0.792 342 N CB -1.861 36.638 38.487 0.020 0.000 0.931 342 N HN 0.418 nan 8.380 nan 0.000 0.541 343 C N -1.387 117.952 119.300 0.065 0.000 2.780 343 C HA 0.111 4.571 4.460 -0.000 0.000 0.267 343 C C 1.036 176.033 174.990 0.012 0.000 1.266 343 C CA 0.086 59.186 59.018 0.136 0.000 1.709 343 C CB -1.030 26.850 27.740 0.234 0.000 1.975 343 C HN 0.566 nan 8.230 nan 0.000 0.582 344 D N 1.936 122.315 120.400 -0.035 0.000 2.455 344 D HA 0.072 4.712 4.640 -0.000 0.000 0.234 344 D C 1.342 177.515 176.300 -0.212 0.000 1.224 344 D CA -0.135 53.795 54.000 -0.117 0.000 0.999 344 D CB -0.244 40.547 40.800 -0.016 0.000 1.072 344 D HN 0.598 nan 8.370 nan 0.000 0.514 345 I N -1.153 119.133 120.570 -0.473 0.000 2.916 345 I HA -0.064 4.106 4.170 -0.000 0.000 0.267 345 I C 0.516 176.329 176.117 -0.506 0.000 1.263 345 I CA 0.643 61.629 61.300 -0.524 0.000 1.471 345 I CB -0.374 37.174 38.000 -0.753 0.000 1.089 345 I HN 0.056 nan 8.210 nan 0.000 0.468 346 F N 2.057 121.903 119.950 -0.174 0.000 2.727 346 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 346 F C 2.427 178.184 175.800 -0.073 0.000 1.097 346 F CA -0.212 57.697 58.000 -0.151 0.000 1.330 346 F CB -0.625 38.241 39.000 -0.223 0.000 1.084 346 F HN 0.203 nan 8.300 nan 0.000 0.578 347 Q N 0.221 120.064 119.800 0.072 0.000 2.290 347 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 347 Q C 0.424 176.466 176.000 0.070 0.000 0.991 347 Q CA 1.968 57.805 55.803 0.058 0.000 0.893 347 Q CB -0.554 28.201 28.738 0.027 0.000 0.913 347 Q HN 0.273 nan 8.270 nan 0.000 0.428 348 N N 0.413 119.168 118.700 0.092 0.000 2.321 348 N HA 0.277 5.017 4.740 -0.000 0.000 0.242 348 N C -0.728 174.859 175.510 0.129 0.000 1.141 348 N CA 0.098 53.207 53.050 0.098 0.000 0.864 348 N CB 0.567 39.112 38.487 0.097 0.000 1.100 348 N HN 0.248 nan 8.380 nan 0.000 0.510 349 L N 0.756 122.053 121.223 0.124 0.000 2.343 349 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 349 L C 1.223 178.132 176.870 0.066 0.000 1.056 349 L CA -0.734 54.178 54.840 0.120 0.000 0.804 349 L CB 1.248 43.345 42.059 0.064 0.000 1.203 349 L HN 0.059 nan 8.230 nan 0.000 0.440 350 T N -1.859 112.732 114.554 0.062 0.000 2.855 350 T HA 0.005 4.355 4.350 -0.000 0.000 0.314 350 T C 1.030 175.734 174.700 0.006 0.000 1.077 350 T CA -0.304 61.816 62.100 0.033 0.000 1.095 350 T CB 1.018 69.905 68.868 0.032 0.000 0.987 350 T HN 0.749 nan 8.240 nan 0.000 0.546 351 K N 1.041 121.439 120.400 -0.003 0.000 2.074 351 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 351 K C 2.119 178.698 176.600 -0.035 0.000 1.048 351 K CA 1.672 57.947 56.287 -0.020 0.000 0.926 351 K CB -0.173 32.317 32.500 -0.017 0.000 0.713 351 K HN 0.671 nan 8.250 nan 0.000 0.444 352 K N 0.436 120.821 120.400 -0.026 0.000 2.057 352 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 352 K C 2.314 178.886 176.600 -0.045 0.000 1.049 352 K CA 1.735 58.001 56.287 -0.035 0.000 0.931 352 K CB -0.053 32.435 32.500 -0.021 0.000 0.714 352 K HN 0.257 nan 8.250 nan 0.000 0.440 353 Q N 0.390 120.172 119.800 -0.031 0.000 2.084 353 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 353 Q C 2.140 178.066 176.000 -0.123 0.000 0.978 353 Q CA 1.322 57.098 55.803 -0.046 0.000 0.844 353 Q CB -0.102 28.640 28.738 0.006 0.000 0.898 353 Q HN 0.262 nan 8.270 nan 0.000 0.426 354 R N 0.635 121.061 120.500 -0.124 0.000 2.096 354 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 354 R C 2.291 178.482 176.300 -0.182 0.000 1.127 354 R CA 1.448 57.435 56.100 -0.188 0.000 0.968 354 R CB -0.155 30.073 30.300 -0.121 0.000 0.861 354 R HN 0.361 nan 8.270 nan 0.000 0.440 355 Q N -0.090 119.633 119.800 -0.129 0.000 2.046 355 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 355 Q C 2.254 178.183 176.000 -0.118 0.000 0.975 355 Q CA 1.639 57.370 55.803 -0.121 0.000 0.836 355 Q CB 0.030 28.710 28.738 -0.095 0.000 0.896 355 Q HN 0.231 nan 8.270 nan 0.000 0.428 356 S N 1.239 116.875 115.700 -0.107 0.000 2.356 356 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 356 S C 1.914 176.475 174.600 -0.066 0.000 1.032 356 S CA 0.980 59.128 58.200 -0.086 0.000 1.005 356 S CB -0.322 62.842 63.200 -0.060 0.000 0.867 356 S HN 0.266 nan 8.310 nan 0.000 0.449 357 L N 1.767 122.910 121.223 -0.133 0.000 2.012 357 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 357 L C 2.496 179.327 176.870 -0.066 0.000 1.073 357 L CA 1.695 56.433 54.840 -0.170 0.000 0.748 357 L CB -0.278 41.519 42.059 -0.438 0.000 0.891 357 L HN 0.173 nan 8.230 nan 0.000 0.431 358 R N -0.454 119.987 120.500 -0.098 0.000 2.081 358 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 358 R C 2.452 178.779 176.300 0.044 0.000 1.131 358 R CA 1.712 57.794 56.100 -0.030 0.000 0.960 358 R CB -0.219 29.913 30.300 -0.281 0.000 0.856 358 R HN 0.308 nan 8.270 nan 0.000 0.436 359 K N 0.179 120.578 120.400 -0.001 0.000 2.026 359 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 359 K C 2.166 178.845 176.600 0.132 0.000 1.048 359 K CA 1.849 58.162 56.287 0.042 0.000 0.929 359 K CB -0.064 32.432 32.500 -0.006 0.000 0.713 359 K HN 0.243 nan 8.250 nan 0.000 0.439 360 M N 0.297 119.987 119.600 0.150 0.000 2.117 360 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 360 M C 2.233 178.626 176.300 0.155 0.000 1.065 360 M CA 1.290 56.700 55.300 0.182 0.000 1.114 360 M CB -0.273 32.427 32.600 0.166 0.000 1.361 360 M HN -0.053 nan 8.290 nan 0.000 0.408 361 V N 0.874 120.904 119.914 0.193 0.000 2.295 361 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 361 V C 2.234 178.465 176.094 0.230 0.000 1.049 361 V CA 1.814 64.256 62.300 0.236 0.000 1.024 361 V CB -0.556 31.502 31.823 0.390 0.000 0.648 361 V HN 0.430 nan 8.190 nan 0.000 0.447 362 I N 0.049 120.788 120.570 0.282 0.000 2.226 362 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 362 I C 2.274 178.475 176.117 0.139 0.000 1.100 362 I CA 1.655 63.092 61.300 0.228 0.000 1.374 362 I CB -0.521 37.588 38.000 0.181 0.000 1.057 362 I HN 0.324 nan 8.210 nan 0.000 0.413 363 D N 0.871 121.347 120.400 0.126 0.000 2.144 363 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 363 D C 2.228 178.564 176.300 0.060 0.000 0.984 363 D CA 1.308 55.363 54.000 0.092 0.000 0.834 363 D CB -0.091 40.776 40.800 0.112 0.000 0.955 363 D HN 0.354 nan 8.370 nan 0.000 0.465 364 I N 0.155 120.763 120.570 0.063 0.000 2.193 364 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 364 I C 2.382 178.525 176.117 0.043 0.000 1.084 364 I CA 0.512 61.831 61.300 0.031 0.000 1.365 364 I CB -0.150 37.862 38.000 0.019 0.000 1.064 364 I HN -0.135 nan 8.210 nan 0.000 0.410 365 V N 1.212 121.169 119.914 0.071 0.000 2.407 365 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 365 V C 2.327 178.480 176.094 0.098 0.000 1.055 365 V CA 1.576 63.934 62.300 0.096 0.000 1.049 365 V CB -0.523 31.360 31.823 0.100 0.000 0.662 365 V HN 0.388 nan 8.190 nan 0.000 0.455 366 L N 0.030 121.298 121.223 0.074 0.000 2.362 366 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 366 L C 2.394 179.286 176.870 0.037 0.000 1.134 366 L CA 1.050 55.921 54.840 0.052 0.000 0.807 366 L CB -0.533 41.550 42.059 0.040 0.000 0.927 366 L HN 0.372 nan 8.230 nan 0.000 0.447 367 A N -0.508 122.327 122.820 0.025 0.000 2.208 367 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 367 A C 2.165 179.738 177.584 -0.018 0.000 1.161 367 A CA 1.124 53.146 52.037 -0.025 0.000 0.782 367 A CB -0.540 18.429 19.000 -0.051 0.000 0.816 367 A HN 0.454 nan 8.150 nan 0.000 0.477 368 T N -2.400 112.204 114.554 0.083 0.000 3.113 368 T HA 0.004 4.354 4.350 -0.000 0.000 0.256 368 T C 0.504 175.329 174.700 0.208 0.000 1.131 368 T CA 0.387 62.602 62.100 0.191 0.000 1.074 368 T CB -0.404 68.608 68.868 0.240 0.000 0.944 368 T HN 0.293 nan 8.240 nan 0.000 0.516 369 D N 1.291 121.769 120.400 0.129 0.000 2.401 369 D HA 0.049 4.689 4.640 -0.000 0.000 0.254 369 D C 1.202 177.581 176.300 0.130 0.000 1.192 369 D CA -0.341 53.731 54.000 0.120 0.000 0.885 369 D CB 0.680 41.520 40.800 0.065 0.000 1.147 369 D HN -0.056 nan 8.370 nan 0.000 0.478 370 M N 2.614 122.319 119.600 0.175 0.000 2.267 370 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 370 M C 1.895 178.297 176.300 0.169 0.000 1.063 370 M CA 0.907 56.332 55.300 0.208 0.000 1.090 370 M CB -1.137 31.581 32.600 0.196 0.000 1.392 370 M HN 0.542 nan 8.290 nan 0.000 0.422 371 S N -0.679 115.088 115.700 0.112 0.000 2.603 371 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 371 S C 1.382 176.025 174.600 0.071 0.000 0.972 371 S CA 0.533 58.786 58.200 0.088 0.000 0.935 371 S CB -0.260 62.975 63.200 0.059 0.000 0.769 371 S HN 0.513 nan 8.310 nan 0.000 0.536 372 K N -0.334 120.103 120.400 0.060 0.000 2.373 372 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 372 K C 1.246 177.831 176.600 -0.025 0.000 1.025 372 K CA 0.120 56.411 56.287 0.006 0.000 1.115 372 K CB -0.008 32.477 32.500 -0.025 0.000 0.858 372 K HN 0.466 nan 8.250 nan 0.000 0.525 373 H N 1.875 120.922 119.070 -0.039 0.000 2.290 373 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 373 H C 1.970 177.301 175.328 0.006 0.000 1.087 373 H CA 1.935 57.969 56.048 -0.024 0.000 1.291 373 H CB 0.191 30.041 29.762 0.146 0.000 1.369 373 H HN -0.059 nan 8.280 nan 0.000 0.492 374 M N 0.580 120.116 119.600 -0.106 0.000 2.080 374 M HA -0.194 4.285 4.480 -0.000 0.000 0.260 374 M C 1.908 178.124 176.300 -0.139 0.000 1.068 374 M CA 1.372 56.591 55.300 -0.134 0.000 1.109 374 M CB -1.006 31.596 32.600 0.003 0.000 1.342 374 M HN 0.451 nan 8.290 nan 0.000 0.405 375 N N 0.428 119.072 118.700 -0.092 0.000 2.084 375 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 375 N C 2.018 177.466 175.510 -0.103 0.000 1.030 375 N CA 1.032 54.037 53.050 -0.075 0.000 0.849 375 N CB -0.476 37.983 38.487 -0.048 0.000 1.012 375 N HN 0.349 nan 8.380 nan 0.000 0.423 376 L N 0.661 121.797 121.223 -0.146 0.000 2.012 376 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 376 L C 2.338 179.123 176.870 -0.141 0.000 1.073 376 L CA 0.993 55.740 54.840 -0.154 0.000 0.748 376 L CB -0.282 41.633 42.059 -0.240 0.000 0.891 376 L HN 0.136 nan 8.230 nan 0.000 0.431 377 L N -0.239 120.851 121.223 -0.221 0.000 2.083 377 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 377 L C 2.563 179.376 176.870 -0.095 0.000 1.083 377 L CA 2.010 56.745 54.840 -0.174 0.000 0.752 377 L CB -0.758 41.115 42.059 -0.309 0.000 0.899 377 L HN 0.184 nan 8.230 nan 0.000 0.433 378 A N -0.656 122.108 122.820 -0.094 0.000 1.877 378 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 378 A C 2.006 179.566 177.584 -0.040 0.000 1.186 378 A CA 1.952 53.958 52.037 -0.052 0.000 0.620 378 A CB -0.888 18.084 19.000 -0.045 0.000 0.822 378 A HN 0.537 nan 8.150 nan 0.000 0.443 379 D N -0.544 119.829 120.400 -0.044 0.000 2.178 379 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 379 D C 1.801 178.085 176.300 -0.027 0.000 0.980 379 D CA 1.107 55.087 54.000 -0.033 0.000 0.842 379 D CB -0.333 40.447 40.800 -0.034 0.000 0.948 379 D HN 0.351 nan 8.370 nan 0.000 0.472 380 L N 1.176 122.384 121.223 -0.026 0.000 2.056 380 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 380 L C 1.974 178.833 176.870 -0.019 0.000 1.078 380 L CA 1.686 56.521 54.840 -0.010 0.000 0.749 380 L CB -0.193 41.876 42.059 0.016 0.000 0.901 380 L HN -0.173 nan 8.230 nan 0.000 0.433 381 K N -1.346 119.043 120.400 -0.020 0.000 2.057 381 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 381 K C 1.871 178.457 176.600 -0.023 0.000 1.049 381 K CA 1.841 58.118 56.287 -0.018 0.000 0.931 381 K CB -0.371 32.123 32.500 -0.011 0.000 0.714 381 K HN 0.347 nan 8.250 nan 0.000 0.440 382 T N 1.467 116.007 114.554 -0.022 0.000 2.803 382 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 382 T C 1.659 176.343 174.700 -0.028 0.000 1.052 382 T CA 1.312 63.398 62.100 -0.023 0.000 1.136 382 T CB -0.059 68.797 68.868 -0.020 0.000 0.864 382 T HN 0.263 nan 8.240 nan 0.000 0.467 383 M N 0.575 120.156 119.600 -0.032 0.000 2.388 383 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 383 M C 1.873 178.141 176.300 -0.054 0.000 1.088 383 M CA 0.863 56.139 55.300 -0.040 0.000 1.134 383 M CB 0.018 32.595 32.600 -0.039 0.000 1.384 383 M HN 0.041 nan 8.290 nan 0.000 0.447 384 V N 0.866 120.748 119.914 -0.054 0.000 2.427 384 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 384 V C 0.832 176.891 176.094 -0.058 0.000 1.051 384 V CA 1.290 63.550 62.300 -0.067 0.000 1.048 384 V CB -0.793 30.994 31.823 -0.060 0.000 0.666 384 V HN 0.499 nan 8.190 nan 0.000 0.456 385 E N -0.080 120.094 120.200 -0.045 0.000 2.342 385 E HA 0.315 4.665 4.350 -0.000 0.000 0.257 385 E C 1.073 177.648 176.600 -0.041 0.000 1.150 385 E CA 0.654 57.031 56.400 -0.040 0.000 0.926 385 E CB 0.329 30.011 29.700 -0.030 0.000 1.074 385 E HN 0.386 nan 8.360 nan 0.000 0.449 386 T N -1.614 112.918 114.554 -0.038 0.000 4.386 386 T HA -0.296 4.053 4.350 -0.000 0.000 0.320 386 T C 0.075 174.749 174.700 -0.044 0.000 0.916 386 T CA 1.462 63.540 62.100 -0.037 0.000 2.028 386 T CB -1.422 67.428 68.868 -0.031 0.000 1.935 386 T HN 0.505 nan 8.240 nan 0.000 0.894 387 K N 1.563 121.931 120.400 -0.053 0.000 2.383 387 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 387 K C -0.102 176.462 176.600 -0.060 0.000 1.051 387 K CA -0.268 55.980 56.287 -0.064 0.000 0.974 387 K CB 0.367 32.821 32.500 -0.076 0.000 0.968 387 K HN 0.531 nan 8.250 nan 0.000 0.475 388 K N 3.602 123.966 120.400 -0.061 0.000 2.281 388 K HA 0.278 4.598 4.320 -0.000 0.000 0.272 388 K C -0.822 175.741 176.600 -0.062 0.000 1.048 388 K CA -0.697 55.556 56.287 -0.056 0.000 0.898 388 K CB 1.699 34.170 32.500 -0.050 0.000 1.128 388 K HN 0.250 nan 8.250 nan 0.000 0.460 389 V N 1.947 121.827 119.914 -0.057 0.000 2.715 389 V HA 0.278 4.397 4.120 -0.000 0.000 0.310 389 V C 0.443 176.509 176.094 -0.047 0.000 1.054 389 V CA -0.974 61.292 62.300 -0.057 0.000 0.928 389 V CB 1.942 33.732 31.823 -0.055 0.000 1.007 389 V HN 0.896 nan 8.190 nan 0.000 0.437 390 T N 0.004 114.529 114.554 -0.047 0.000 2.882 390 T HA 0.187 4.536 4.350 -0.000 0.000 0.287 390 T C 1.500 176.180 174.700 -0.033 0.000 1.014 390 T CA 0.191 62.268 62.100 -0.039 0.000 1.049 390 T CB 1.194 70.039 68.868 -0.039 0.000 1.001 390 T HN 0.930 nan 8.240 nan 0.000 0.525 391 S N 1.965 117.649 115.700 -0.027 0.000 2.381 391 S HA -0.274 4.195 4.470 -0.000 0.000 0.230 391 S C 2.251 176.839 174.600 -0.021 0.000 1.052 391 S CA 1.838 60.024 58.200 -0.023 0.000 1.068 391 S CB -1.667 61.521 63.200 -0.019 0.000 0.918 391 S HN 1.085 nan 8.310 nan 0.000 0.448 392 S N 1.399 117.086 115.700 -0.022 0.000 2.370 392 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 392 S C 1.846 176.434 174.600 -0.021 0.000 1.033 392 S CA 1.273 59.461 58.200 -0.020 0.000 1.011 392 S CB -1.075 62.112 63.200 -0.021 0.000 0.852 392 S HN 1.621 nan 8.310 nan 0.000 0.457 393 G N -0.392 108.392 108.800 -0.027 0.000 2.613 393 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.199 393 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.199 393 G C -0.094 174.782 174.900 -0.041 0.000 0.991 393 G CA -0.195 44.889 45.100 -0.028 0.000 0.756 393 G HN 0.548 nan 8.290 nan 0.000 0.515 394 V N 2.709 122.595 119.914 -0.046 0.000 2.686 394 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 394 V C 1.355 177.403 176.094 -0.076 0.000 1.055 394 V CA -0.354 61.910 62.300 -0.061 0.000 1.050 394 V CB 1.440 33.228 31.823 -0.057 0.000 0.984 394 V HN 0.320 nan 8.190 nan 0.000 0.482 395 L N 4.544 125.708 121.223 -0.099 0.000 2.464 395 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 395 L C -0.264 176.535 176.870 -0.119 0.000 1.199 395 L CA -0.122 54.650 54.840 -0.114 0.000 0.818 395 L CB 0.433 42.407 42.059 -0.141 0.000 1.102 395 L HN 0.454 nan 8.230 nan 0.000 0.473 396 L N 4.111 125.270 121.223 -0.107 0.000 2.353 396 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 396 L C -0.838 175.972 176.870 -0.101 0.000 1.003 396 L CA -0.104 54.677 54.840 -0.098 0.000 0.862 396 L CB 1.072 43.088 42.059 -0.071 0.000 1.221 396 L HN 0.412 nan 8.230 nan 0.000 0.430 397 L N 3.744 124.890 121.223 -0.128 0.000 2.301 397 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 397 L C 0.849 177.670 176.870 -0.081 0.000 1.022 397 L CA -0.499 54.274 54.840 -0.112 0.000 0.854 397 L CB 1.164 43.124 42.059 -0.165 0.000 1.226 397 L HN 0.616 nan 8.230 nan 0.000 0.429 398 D N 2.517 122.888 120.400 -0.047 0.000 2.087 398 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 398 D C 0.425 176.728 176.300 0.005 0.000 0.980 398 D CA 0.780 54.767 54.000 -0.023 0.000 0.849 398 D CB -0.148 40.643 40.800 -0.016 0.000 1.001 398 D HN 0.532 nan 8.370 nan 0.000 0.452 399 N N -0.252 118.460 118.700 0.020 0.000 2.413 399 N HA -0.077 4.663 4.740 -0.000 0.000 0.266 399 N C 0.927 176.497 175.510 0.099 0.000 1.238 399 N CA -0.596 52.492 53.050 0.065 0.000 0.972 399 N CB 0.940 39.466 38.487 0.065 0.000 1.210 399 N HN 0.169 nan 8.380 nan 0.000 0.547 400 Y N 0.899 121.214 120.300 0.025 0.000 2.133 400 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 400 Y C 2.806 178.736 175.900 0.050 0.000 1.134 400 Y CA 2.801 60.928 58.100 0.044 0.000 1.133 400 Y CB -0.721 37.761 38.460 0.036 0.000 0.987 400 Y HN 0.695 nan 8.280 nan 0.000 0.502 401 S N -0.468 115.242 115.700 0.017 0.000 2.440 401 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 401 S C 1.551 176.079 174.600 -0.120 0.000 1.014 401 S CA 1.872 60.013 58.200 -0.099 0.000 0.980 401 S CB -0.616 62.615 63.200 0.051 0.000 0.775 401 S HN 0.610 nan 8.310 nan 0.000 0.499 402 D N 1.044 121.401 120.400 -0.071 0.000 2.162 402 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 402 D C 2.449 178.726 176.300 -0.038 0.000 0.964 402 D CA 0.788 54.760 54.000 -0.046 0.000 0.847 402 D CB -0.127 40.654 40.800 -0.030 0.000 0.988 402 D HN 0.402 nan 8.370 nan 0.000 0.480 403 R N 0.003 120.479 120.500 -0.040 0.000 2.073 403 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 403 R C 2.128 178.459 176.300 0.052 0.000 1.120 403 R CA 0.524 56.683 56.100 0.097 0.000 0.967 403 R CB -0.284 30.102 30.300 0.143 0.000 0.862 403 R HN 0.169 nan 8.270 nan 0.000 0.436 404 I N 1.384 121.789 120.570 -0.274 0.000 2.493 404 I HA -0.218 3.951 4.170 -0.000 0.000 0.254 404 I C 2.309 178.338 176.117 -0.148 0.000 1.160 404 I CA 1.389 62.494 61.300 -0.326 0.000 1.445 404 I CB -0.158 37.385 38.000 -0.763 0.000 1.086 404 I HN 0.136 nan 8.210 nan 0.000 0.433 405 Q N -0.554 119.183 119.800 -0.106 0.000 2.123 405 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 405 Q C 2.181 178.199 176.000 0.031 0.000 0.966 405 Q CA 1.728 57.507 55.803 -0.040 0.000 0.845 405 Q CB 0.111 28.828 28.738 -0.035 0.000 0.907 405 Q HN 0.429 nan 8.270 nan 0.000 0.439 406 V N 0.865 120.835 119.914 0.094 0.000 2.358 406 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 406 V C 2.231 178.437 176.094 0.187 0.000 1.047 406 V CA 1.328 63.761 62.300 0.222 0.000 1.035 406 V CB -0.448 31.574 31.823 0.332 0.000 0.658 406 V HN 0.392 nan 8.190 nan 0.000 0.452 407 L N -0.622 120.630 121.223 0.048 0.000 2.083 407 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 407 L C 2.675 179.499 176.870 -0.076 0.000 1.083 407 L CA 1.580 56.353 54.840 -0.112 0.000 0.752 407 L CB -0.539 41.399 42.059 -0.202 0.000 0.899 407 L HN 0.387 nan 8.230 nan 0.000 0.433 408 Q N -0.193 119.582 119.800 -0.042 0.000 1.993 408 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 408 Q C 2.082 178.060 176.000 -0.036 0.000 0.984 408 Q CA 1.550 57.328 55.803 -0.042 0.000 0.837 408 Q CB -0.095 28.617 28.738 -0.043 0.000 0.902 408 Q HN 0.484 nan 8.270 nan 0.000 0.423 409 N N 0.297 118.996 118.700 -0.002 0.000 2.223 409 N HA -0.167 4.572 4.740 -0.000 0.000 0.185 409 N C 1.707 177.105 175.510 -0.186 0.000 1.016 409 N CA 1.010 54.065 53.050 0.009 0.000 0.863 409 N CB -0.128 38.435 38.487 0.126 0.000 0.983 409 N HN 0.306 nan 8.380 nan 0.000 0.429 410 M N 0.706 120.161 119.600 -0.242 0.000 2.067 410 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 410 M C 1.820 177.872 176.300 -0.414 0.000 1.069 410 M CA 1.418 56.372 55.300 -0.578 0.000 1.117 410 M CB -0.003 32.410 32.600 -0.311 0.000 1.334 410 M HN -0.151 nan 8.290 nan 0.000 0.407 411 V N -0.095 119.681 119.914 -0.230 0.000 2.594 411 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 411 V C 2.305 178.300 176.094 -0.164 0.000 1.069 411 V CA 2.160 64.344 62.300 -0.193 0.000 1.082 411 V CB -1.328 30.408 31.823 -0.144 0.000 0.680 411 V HN 0.606 nan 8.190 nan 0.000 0.469 412 H N -0.538 118.398 119.070 -0.224 0.000 2.357 412 H HA -0.154 4.401 4.556 -0.000 0.000 0.301 412 H C 2.240 177.437 175.328 -0.219 0.000 1.082 412 H CA 2.160 58.111 56.048 -0.162 0.000 1.342 412 H CB -0.484 29.217 29.762 -0.102 0.000 1.389 412 H HN 0.403 nan 8.280 nan 0.000 0.511 413 C N 0.255 119.285 119.300 -0.449 0.000 2.446 413 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 413 C C 3.098 177.963 174.990 -0.208 0.000 1.275 413 C CA 0.962 59.555 59.018 -0.707 0.000 1.727 413 C CB -1.277 25.585 27.740 -1.463 0.000 2.010 413 C HN 0.777 nan 8.230 nan 0.000 0.486 414 A N 0.388 123.092 122.820 -0.192 0.000 1.902 414 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 414 A C 1.855 179.368 177.584 -0.120 0.000 1.181 414 A CA 2.351 54.354 52.037 -0.057 0.000 0.623 414 A CB -0.745 18.172 19.000 -0.139 0.000 0.818 414 A HN 0.563 nan 8.150 nan 0.000 0.443 415 D N -0.576 119.715 120.400 -0.182 0.000 2.218 415 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 415 D C 0.924 177.232 176.300 0.013 0.000 0.976 415 D CA 0.818 54.746 54.000 -0.120 0.000 0.853 415 D CB -0.098 40.635 40.800 -0.112 0.000 0.939 415 D HN 0.391 nan 8.370 nan 0.000 0.481 416 L N 0.332 121.535 121.223 -0.033 0.000 3.108 416 L HA 0.233 4.573 4.340 -0.000 0.000 0.251 416 L C 1.171 178.160 176.870 0.199 0.000 1.315 416 L CA -0.124 54.750 54.840 0.058 0.000 1.048 416 L CB 0.485 42.485 42.059 -0.099 0.000 1.432 416 L HN -0.018 nan 8.230 nan 0.000 0.543 417 S N -3.224 112.558 115.700 0.135 0.000 2.535 417 S HA 0.011 4.481 4.470 -0.000 0.000 0.214 417 S C 1.181 175.703 174.600 -0.129 0.000 0.980 417 S CA -0.136 58.145 58.200 0.135 0.000 0.907 417 S CB -0.201 63.111 63.200 0.186 0.000 0.790 417 S HN 0.517 nan 8.310 nan 0.000 0.510 418 N N 3.105 121.702 118.700 -0.170 0.000 2.037 418 N HA -0.080 4.660 4.740 -0.000 0.000 0.196 418 N C -1.329 173.931 175.510 -0.417 0.000 1.034 418 N CA 1.634 54.567 53.050 -0.195 0.000 0.861 418 N CB -1.015 37.431 38.487 -0.069 0.000 1.039 418 N HN 0.411 nan 8.380 nan 0.000 0.427 419 P HA -0.081 nan 4.420 nan 0.000 0.228 419 P C 0.888 177.816 177.300 -0.620 0.000 1.151 419 P CA 1.201 63.530 63.100 -1.284 0.000 0.770 419 P CB -0.059 31.227 31.700 -0.692 0.000 0.786 420 T N -5.577 108.729 114.554 -0.414 0.000 3.069 420 T HA 0.170 4.519 4.350 -0.000 0.000 0.252 420 T C 0.824 175.519 174.700 -0.009 0.000 1.053 420 T CA -0.152 61.773 62.100 -0.291 0.000 0.964 420 T CB -0.132 68.380 68.868 -0.593 0.000 1.005 420 T HN -0.149 nan 8.240 nan 0.000 0.532 421 K N 1.936 122.301 120.400 -0.057 0.000 2.109 421 K HA 0.463 4.783 4.320 -0.000 0.000 0.243 421 K C -2.818 173.811 176.600 0.047 0.000 1.006 421 K CA -2.664 53.611 56.287 -0.020 0.000 0.917 421 K CB 0.115 32.550 32.500 -0.109 0.000 1.081 421 K HN 0.012 nan 8.250 nan 0.000 0.468 422 P HA -0.063 nan 4.420 nan 0.000 0.264 422 P C 0.914 178.235 177.300 0.035 0.000 1.183 422 P CA 0.006 63.122 63.100 0.028 0.000 0.763 422 P CB 0.386 32.089 31.700 0.004 0.000 0.807 423 L N 3.889 125.103 121.223 -0.015 0.000 2.064 423 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 423 L C 2.277 179.057 176.870 -0.150 0.000 1.077 423 L CA 1.979 56.756 54.840 -0.106 0.000 0.766 423 L CB -1.021 40.816 42.059 -0.371 0.000 0.890 423 L HN 0.473 nan 8.230 nan 0.000 0.435 424 Q N -0.946 118.770 119.800 -0.139 0.000 2.135 424 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 424 Q C 2.242 178.185 176.000 -0.096 0.000 0.981 424 Q CA 2.142 57.866 55.803 -0.131 0.000 0.856 424 Q CB -0.127 28.565 28.738 -0.077 0.000 0.902 424 Q HN 0.633 nan 8.270 nan 0.000 0.425 425 L N -0.595 120.607 121.223 -0.034 0.000 2.023 425 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 425 L C 2.509 179.503 176.870 0.206 0.000 1.073 425 L CA 1.100 55.952 54.840 0.020 0.000 0.745 425 L CB -0.839 41.244 42.059 0.039 0.000 0.900 425 L HN 0.299 nan 8.230 nan 0.000 0.435 426 Y N 1.731 122.123 120.300 0.152 0.000 2.102 426 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 426 Y C 2.706 178.749 175.900 0.237 0.000 1.178 426 Y CA 1.612 59.874 58.100 0.270 0.000 1.146 426 Y CB -0.575 37.995 38.460 0.184 0.000 0.968 426 Y HN 0.067 nan 8.280 nan 0.000 0.504 427 R N -0.170 120.344 120.500 0.023 0.000 2.105 427 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 427 R C 2.313 178.583 176.300 -0.050 0.000 1.135 427 R CA 1.792 57.839 56.100 -0.088 0.000 0.967 427 R CB -0.403 29.763 30.300 -0.224 0.000 0.861 427 R HN 0.546 nan 8.270 nan 0.000 0.442 428 Q N -0.582 119.132 119.800 -0.143 0.000 2.084 428 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 428 Q C 1.861 177.755 176.000 -0.176 0.000 0.978 428 Q CA 1.545 57.139 55.803 -0.349 0.000 0.844 428 Q CB -0.135 28.099 28.738 -0.839 0.000 0.898 428 Q HN 0.476 nan 8.270 nan 0.000 0.426 429 W N 0.585 121.970 121.300 0.142 0.000 2.355 429 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 429 W C 2.504 179.096 176.519 0.122 0.000 1.206 429 W CA 1.126 58.622 57.345 0.251 0.000 1.284 429 W CB -0.339 29.332 29.460 0.351 0.000 1.145 429 W HN 0.078 nan 8.180 nan 0.000 0.502 430 T N 0.065 114.790 114.554 0.285 0.000 2.759 430 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 430 T C 1.028 175.697 174.700 -0.053 0.000 1.042 430 T CA 1.805 63.927 62.100 0.037 0.000 1.140 430 T CB -0.505 68.342 68.868 -0.036 0.000 0.864 430 T HN 0.071 nan 8.240 nan 0.000 0.455 431 D N 0.829 121.220 120.400 -0.016 0.000 2.117 431 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 431 D C 2.410 178.663 176.300 -0.079 0.000 0.987 431 D CA 0.943 54.911 54.000 -0.054 0.000 0.829 431 D CB -0.206 40.556 40.800 -0.063 0.000 0.961 431 D HN 0.331 nan 8.370 nan 0.000 0.460 432 R N -0.048 120.442 120.500 -0.016 0.000 2.066 432 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 432 R C 2.303 178.556 176.300 -0.079 0.000 1.131 432 R CA 0.534 56.649 56.100 0.025 0.000 0.955 432 R CB -0.320 30.092 30.300 0.186 0.000 0.851 432 R HN 0.115 nan 8.270 nan 0.000 0.432 433 I N 0.461 120.911 120.570 -0.200 0.000 2.286 433 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 433 I C 1.742 177.272 176.117 -0.978 0.000 1.115 433 I CA 1.536 62.378 61.300 -0.764 0.000 1.392 433 I CB 0.034 37.349 38.000 -1.141 0.000 1.065 433 I HN 0.132 nan 8.210 nan 0.000 0.418 434 M N -0.560 118.621 119.600 -0.699 0.000 2.254 434 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 434 M C 2.162 178.002 176.300 -0.767 0.000 1.066 434 M CA 1.226 56.032 55.300 -0.823 0.000 1.123 434 M CB -1.373 30.874 32.600 -0.588 0.000 1.388 434 M HN 0.358 nan 8.290 nan 0.000 0.425 435 E N 0.366 120.354 120.200 -0.353 0.000 2.204 435 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 435 E C 1.839 178.388 176.600 -0.084 0.000 0.989 435 E CA 0.974 57.304 56.400 -0.116 0.000 0.824 435 E CB 0.211 29.890 29.700 -0.035 0.000 0.756 435 E HN 0.591 nan 8.360 nan 0.000 0.477 436 E N -0.816 119.287 120.200 -0.162 0.000 2.140 436 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 436 E C 1.650 178.289 176.600 0.065 0.000 0.973 436 E CA 0.181 56.559 56.400 -0.037 0.000 0.829 436 E CB 0.050 29.732 29.700 -0.030 0.000 0.781 436 E HN 0.182 nan 8.360 nan 0.000 0.466 437 F N 0.450 120.257 119.950 -0.239 0.000 2.134 437 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 437 F C 1.970 177.715 175.800 -0.091 0.000 1.097 437 F CA 0.802 58.667 58.000 -0.226 0.000 1.264 437 F CB -0.972 37.812 39.000 -0.360 0.000 1.001 437 F HN 0.100 nan 8.300 nan 0.000 0.479 438 F N 0.073 120.106 119.950 0.137 0.000 2.095 438 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 438 F C -0.217 175.587 175.800 0.007 0.000 1.104 438 F CA 0.784 58.807 58.000 0.037 0.000 1.232 438 F CB -2.713 36.284 39.000 -0.004 0.000 0.987 438 F HN 0.008 nan 8.300 nan 0.000 0.475 439 P HA -0.183 nan 4.420 nan 0.000 0.220 439 P C 1.687 179.004 177.300 0.029 0.000 1.148 439 P CA 1.506 64.661 63.100 0.092 0.000 0.803 439 P CB -0.156 31.585 31.700 0.070 0.000 0.782 440 Q N -0.474 119.325 119.800 -0.000 0.000 2.083 440 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 440 Q C 2.179 178.165 176.000 -0.023 0.000 0.969 440 Q CA 1.776 57.492 55.803 -0.146 0.000 0.838 440 Q CB -0.953 27.669 28.738 -0.192 0.000 0.900 440 Q HN 0.149 nan 8.270 nan 0.000 0.436 441 G N 0.676 109.516 108.800 0.067 0.000 2.422 441 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 441 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 441 G C 0.943 175.894 174.900 0.085 0.000 1.146 441 G CA 1.071 46.229 45.100 0.097 0.000 0.769 441 G HN 0.371 nan 8.290 nan 0.000 0.547 442 D N 0.388 120.832 120.400 0.072 0.000 2.097 442 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 442 D C 2.672 179.021 176.300 0.082 0.000 0.984 442 D CA 0.440 54.476 54.000 0.061 0.000 0.826 442 D CB -0.213 40.617 40.800 0.050 0.000 0.973 442 D HN 0.075 nan 8.370 nan 0.000 0.460 443 R N 0.928 121.477 120.500 0.083 0.000 2.103 443 R HA -0.132 4.207 4.340 -0.000 0.000 0.242 443 R C 2.091 178.523 176.300 0.220 0.000 1.142 443 R CA 0.991 57.173 56.100 0.137 0.000 0.960 443 R CB -0.462 29.888 30.300 0.084 0.000 0.858 443 R HN 0.481 nan 8.270 nan 0.000 0.439 444 E N -0.217 120.125 120.200 0.237 0.000 2.152 444 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 444 E C 2.145 178.822 176.600 0.129 0.000 0.983 444 E CA 0.483 57.020 56.400 0.228 0.000 0.818 444 E CB -0.117 29.714 29.700 0.219 0.000 0.758 444 E HN 0.234 nan 8.360 nan 0.000 0.467 445 R N 1.149 121.714 120.500 0.107 0.000 2.092 445 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 445 R C 1.924 178.268 176.300 0.073 0.000 1.119 445 R CA 1.397 57.546 56.100 0.082 0.000 0.970 445 R CB 0.117 30.465 30.300 0.081 0.000 0.864 445 R HN 0.178 nan 8.270 nan 0.000 0.440 446 E N -0.229 120.019 120.200 0.081 0.000 2.031 446 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 446 E C 2.023 178.660 176.600 0.061 0.000 0.994 446 E CA 0.815 57.257 56.400 0.069 0.000 0.800 446 E CB -0.042 29.703 29.700 0.075 0.000 0.752 446 E HN 0.160 nan 8.360 nan 0.000 0.447 447 R N -0.320 120.225 120.500 0.075 0.000 2.200 447 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 447 R C 1.489 177.808 176.300 0.030 0.000 1.127 447 R CA 1.083 57.212 56.100 0.048 0.000 0.989 447 R CB -0.445 29.881 30.300 0.043 0.000 0.869 447 R HN 0.463 nan 8.270 nan 0.000 0.459 448 G N 0.318 109.142 108.800 0.040 0.000 2.157 448 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 448 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 448 G C 0.212 175.127 174.900 0.025 0.000 0.979 448 G CA 0.392 45.510 45.100 0.029 0.000 0.650 448 G HN 0.222 nan 8.290 nan 0.000 0.529 449 M N 0.309 119.928 119.600 0.031 0.000 2.202 449 M HA 0.441 4.921 4.480 -0.000 0.000 0.316 449 M C 0.739 177.061 176.300 0.037 0.000 1.138 449 M CA -0.395 54.919 55.300 0.023 0.000 1.151 449 M CB 0.475 33.087 32.600 0.021 0.000 1.422 449 M HN 0.261 nan 8.290 nan 0.000 0.471 450 E N 2.035 122.251 120.200 0.027 0.000 2.415 450 E HA 0.063 4.413 4.350 -0.000 0.000 0.260 450 E C -0.983 175.644 176.600 0.046 0.000 1.016 450 E CA -0.152 56.266 56.400 0.031 0.000 0.924 450 E CB 0.296 30.007 29.700 0.019 0.000 0.961 450 E HN 0.306 nan 8.360 nan 0.000 0.459 451 I N 4.445 125.046 120.570 0.052 0.000 2.598 451 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 451 I C 0.433 176.577 176.117 0.046 0.000 1.140 451 I CA 0.153 61.490 61.300 0.062 0.000 1.420 451 I CB 0.010 38.049 38.000 0.065 0.000 1.387 451 I HN 0.516 nan 8.210 nan 0.000 0.553 452 S N 8.811 124.536 115.700 0.041 0.000 2.566 452 S HA 0.123 4.593 4.470 -0.000 0.000 0.280 452 S C -1.922 172.669 174.600 -0.014 0.000 1.343 452 S CA -0.600 57.600 58.200 0.000 0.000 1.036 452 S CB 0.115 63.294 63.200 -0.034 0.000 0.866 452 S HN 0.509 nan 8.310 nan 0.000 0.526 453 P HA 0.063 nan 4.420 nan 0.000 0.269 453 P C 0.495 177.771 177.300 -0.040 0.000 1.209 453 P CA 0.202 63.294 63.100 -0.013 0.000 0.776 453 P CB 0.406 32.098 31.700 -0.015 0.000 0.876 454 M N -0.649 118.974 119.600 0.038 0.000 2.884 454 M HA -0.246 4.234 4.480 -0.000 0.000 0.174 454 M C 0.973 177.369 176.300 0.160 0.000 0.656 454 M CA 1.612 56.967 55.300 0.091 0.000 0.665 454 M CB -2.514 30.104 32.600 0.028 0.000 2.408 454 M HN 0.346 nan 8.290 nan 0.000 0.274 455 C N 0.661 120.001 119.300 0.067 0.000 2.626 455 C HA 0.110 4.570 4.460 -0.000 0.000 0.266 455 C C 0.905 176.084 174.990 0.315 0.000 1.317 455 C CA 0.135 59.247 59.018 0.158 0.000 1.716 455 C CB -1.150 26.584 27.740 -0.010 0.000 1.819 455 C HN 0.426 nan 8.230 nan 0.000 0.578 456 D N 1.254 121.795 120.400 0.236 0.000 2.393 456 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 456 D C 1.380 177.651 176.300 -0.048 0.000 1.192 456 D CA 0.068 54.132 54.000 0.105 0.000 0.882 456 D CB 0.392 41.236 40.800 0.074 0.000 1.038 456 D HN 0.215 nan 8.370 nan 0.000 0.499 457 K N 2.975 123.125 120.400 -0.416 0.000 2.127 457 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 457 K C 0.637 176.797 176.600 -0.734 0.000 1.047 457 K CA 1.271 56.875 56.287 -1.139 0.000 0.927 457 K CB 0.026 31.897 32.500 -1.047 0.000 0.716 457 K HN 0.595 nan 8.250 nan 0.000 0.450 458 H N -0.772 118.173 119.070 -0.208 0.000 2.539 458 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 458 H C 0.308 175.600 175.328 -0.059 0.000 0.980 458 H CA 0.347 56.322 56.048 -0.120 0.000 1.152 458 H CB 0.411 30.128 29.762 -0.075 0.000 1.407 458 H HN 0.239 nan 8.280 nan 0.000 0.564 459 N N 0.370 119.095 118.700 0.041 0.000 2.471 459 N HA 0.212 4.951 4.740 -0.000 0.000 0.270 459 N C -0.466 175.095 175.510 0.085 0.000 1.490 459 N CA 0.015 53.104 53.050 0.066 0.000 0.850 459 N CB 1.439 39.969 38.487 0.072 0.000 1.411 459 N HN 0.091 nan 8.380 nan 0.000 0.488 460 A N 0.251 123.133 122.820 0.103 0.000 2.304 460 A HA 0.665 4.985 4.320 -0.000 0.000 0.301 460 A C 0.280 177.951 177.584 0.145 0.000 1.132 460 A CA -0.188 51.961 52.037 0.186 0.000 0.819 460 A CB 0.640 19.877 19.000 0.395 0.000 1.094 460 A HN 0.071 nan 8.150 nan 0.000 0.492 461 S N 1.707 117.489 115.700 0.136 0.000 2.062 461 S HA 0.221 4.691 4.470 -0.000 0.000 0.163 461 S C 1.170 175.835 174.600 0.108 0.000 1.612 461 S CA -0.485 57.779 58.200 0.108 0.000 1.251 461 S CB 0.507 63.761 63.200 0.089 0.000 1.174 461 S HN 0.538 nan 8.310 nan 0.000 0.428 462 V N 1.654 121.643 119.914 0.124 0.000 2.280 462 V HA -0.334 3.786 4.120 -0.000 0.000 0.258 462 V C 2.330 178.460 176.094 0.060 0.000 1.081 462 V CA 2.211 64.564 62.300 0.090 0.000 1.070 462 V CB -0.615 31.280 31.823 0.121 0.000 0.666 462 V HN 0.524 nan 8.190 nan 0.000 0.450 463 E N -0.007 120.272 120.200 0.131 0.000 2.031 463 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 463 E C 2.224 178.887 176.600 0.104 0.000 0.994 463 E CA 1.281 57.797 56.400 0.193 0.000 0.800 463 E CB -0.348 29.467 29.700 0.192 0.000 0.752 463 E HN 0.590 nan 8.360 nan 0.000 0.447 464 K N 0.309 120.764 120.400 0.092 0.000 2.063 464 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 464 K C 2.357 179.014 176.600 0.095 0.000 1.048 464 K CA 1.416 57.757 56.287 0.091 0.000 0.928 464 K CB -0.206 32.348 32.500 0.090 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.044 116.793 115.700 0.083 0.000 2.370 465 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 465 S C 1.922 176.579 174.600 0.096 0.000 1.033 465 S CA 1.188 59.445 58.200 0.094 0.000 1.011 465 S CB -0.159 63.079 63.200 0.063 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.641 120.432 119.800 -0.014 0.000 2.079 466 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 466 Q C 2.477 178.540 176.000 0.106 0.000 0.974 466 Q CA 0.978 56.764 55.803 -0.028 0.000 0.840 466 Q CB -0.904 27.499 28.738 -0.559 0.000 0.898 466 Q HN 0.458 nan 8.270 nan 0.000 0.430 467 V N 0.410 120.372 119.914 0.079 0.000 2.407 467 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 467 V C 2.269 178.369 176.094 0.010 0.000 1.055 467 V CA 1.921 64.269 62.300 0.080 0.000 1.049 467 V CB -1.188 30.682 31.823 0.078 0.000 0.662 467 V HN 0.425 nan 8.190 nan 0.000 0.455 468 G N -0.885 107.958 108.800 0.072 0.000 2.394 468 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 468 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 468 G C 1.518 176.496 174.900 0.128 0.000 1.176 468 G CA 0.784 45.925 45.100 0.069 0.000 0.786 468 G HN 0.440 nan 8.290 nan 0.000 0.533 469 F N 1.719 121.715 119.950 0.078 0.000 2.120 469 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 469 F C 2.415 178.241 175.800 0.044 0.000 1.095 469 F CA 1.067 59.118 58.000 0.086 0.000 1.249 469 F CB -0.242 38.794 39.000 0.060 0.000 0.995 469 F HN 0.114 nan 8.300 nan 0.000 0.480 470 I N -0.224 120.317 120.570 -0.049 0.000 2.202 470 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 470 I C 2.049 178.094 176.117 -0.120 0.000 1.091 470 I CA 1.399 62.624 61.300 -0.125 0.000 1.368 470 I CB -0.629 37.383 38.000 0.021 0.000 1.058 470 I HN 0.026 nan 8.210 nan 0.000 0.410 471 D N 0.405 120.663 120.400 -0.237 0.000 2.117 471 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 471 D C 2.015 178.109 176.300 -0.343 0.000 0.987 471 D CA 1.749 55.515 54.000 -0.390 0.000 0.829 471 D CB -0.215 40.159 40.800 -0.710 0.000 0.961 471 D HN 0.372 nan 8.370 nan 0.000 0.460 472 Y N -0.412 119.918 120.300 0.051 0.000 2.476 472 Y HA 0.106 4.656 4.550 -0.000 0.000 0.283 472 Y C 2.027 177.955 175.900 0.047 0.000 1.109 472 Y CA 0.114 58.253 58.100 0.064 0.000 1.246 472 Y CB 0.236 38.744 38.460 0.081 0.000 1.068 472 Y HN -0.049 nan 8.280 nan 0.000 0.552 473 I N -2.019 118.564 120.570 0.023 0.000 3.632 473 I HA 0.001 4.171 4.170 -0.000 0.000 0.246 473 I C 2.098 178.107 176.117 -0.181 0.000 1.125 473 I CA 0.429 61.638 61.300 -0.151 0.000 1.519 473 I CB -1.150 36.617 38.000 -0.387 0.000 1.555 473 I HN -0.106 nan 8.210 nan 0.000 0.452 474 V N 1.841 121.518 119.914 -0.394 0.000 2.233 474 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 474 V C 2.637 178.786 176.094 0.092 0.000 1.050 474 V CA 2.371 64.563 62.300 -0.180 0.000 1.010 474 V CB -1.162 30.460 31.823 -0.335 0.000 0.637 474 V HN 0.488 nan 8.190 nan 0.000 0.444 475 H N 0.921 119.991 119.070 -0.001 0.000 2.321 475 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 475 H C 0.120 175.519 175.328 0.119 0.000 1.087 475 H CA 2.358 58.451 56.048 0.075 0.000 1.319 475 H CB -1.076 28.695 29.762 0.015 0.000 1.379 475 H HN 0.320 nan 8.280 nan 0.000 0.501 476 P HA -0.154 nan 4.420 nan 0.000 0.215 476 P C 1.921 179.302 177.300 0.135 0.000 1.153 476 P CA 1.009 64.228 63.100 0.199 0.000 0.853 476 P CB -0.152 31.675 31.700 0.212 0.000 0.788 477 L N -1.786 119.521 121.223 0.141 0.000 2.005 477 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 477 L C 2.073 178.931 176.870 -0.021 0.000 1.072 477 L CA 1.766 56.649 54.840 0.073 0.000 0.744 477 L CB -1.484 40.616 42.059 0.069 0.000 0.895 477 L HN -0.057 nan 8.230 nan 0.000 0.433 478 W N 0.506 121.791 121.300 -0.024 0.000 2.374 478 W HA -0.148 4.512 4.660 -0.000 0.000 0.288 478 W C 2.663 179.159 176.519 -0.037 0.000 1.218 478 W CA 1.544 58.874 57.345 -0.025 0.000 1.245 478 W CB -0.119 29.266 29.460 -0.125 0.000 1.126 478 W HN 0.358 nan 8.180 nan 0.000 0.545 479 E N -0.359 119.868 120.200 0.045 0.000 2.077 479 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 479 E C 1.838 178.479 176.600 0.068 0.000 0.989 479 E CA 2.021 58.415 56.400 -0.010 0.000 0.800 479 E CB -0.187 29.479 29.700 -0.057 0.000 0.746 479 E HN 0.085 nan 8.360 nan 0.000 0.452 480 T N 0.818 115.415 114.554 0.072 0.000 2.737 480 T HA -0.177 4.172 4.350 -0.000 0.000 0.265 480 T C 1.262 175.991 174.700 0.049 0.000 1.038 480 T CA 1.149 63.280 62.100 0.052 0.000 1.144 480 T CB -0.503 68.393 68.868 0.047 0.000 0.866 480 T HN 0.442 nan 8.240 nan 0.000 0.434 481 W N 2.183 123.428 121.300 -0.092 0.000 2.358 481 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 481 W C 2.447 178.948 176.519 -0.030 0.000 1.208 481 W CA 1.205 58.478 57.345 -0.120 0.000 1.274 481 W CB -0.504 28.768 29.460 -0.315 0.000 1.138 481 W HN 0.301 nan 8.180 nan 0.000 0.515 482 A N 0.549 123.444 122.820 0.125 0.000 1.978 482 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 482 A C 1.582 179.153 177.584 -0.020 0.000 1.170 482 A CA 2.244 54.318 52.037 0.062 0.000 0.636 482 A CB -0.982 18.094 19.000 0.127 0.000 0.810 482 A HN 0.291 nan 8.150 nan 0.000 0.448 483 D N -0.720 119.669 120.400 -0.018 0.000 2.084 483 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 483 D C 1.832 178.074 176.300 -0.097 0.000 0.985 483 D CA 1.167 55.158 54.000 -0.014 0.000 0.826 483 D CB -0.258 40.526 40.800 -0.026 0.000 0.978 483 D HN 0.292 nan 8.370 nan 0.000 0.456 484 L N 0.432 121.520 121.223 -0.224 0.000 2.043 484 L HA -0.126 4.213 4.340 -0.000 0.000 0.212 484 L C 1.675 178.337 176.870 -0.347 0.000 1.075 484 L CA 1.407 56.056 54.840 -0.318 0.000 0.752 484 L CB -0.230 41.537 42.059 -0.487 0.000 0.891 484 L HN 0.136 nan 8.230 nan 0.000 0.432 485 V N -3.174 116.467 119.914 -0.456 0.000 3.177 485 V HA 0.177 4.297 4.120 -0.000 0.000 0.342 485 V C 0.937 176.933 176.094 -0.162 0.000 1.379 485 V CA -0.674 61.424 62.300 -0.336 0.000 1.191 485 V CB -1.486 30.070 31.823 -0.444 0.000 1.167 485 V HN 0.380 nan 8.190 nan 0.000 0.471 486 H N 4.481 123.446 119.070 -0.175 0.000 3.167 486 H HA 0.098 4.654 4.556 -0.000 0.000 0.306 486 H C -1.945 173.334 175.328 -0.081 0.000 0.965 486 H CA 0.162 56.147 56.048 -0.106 0.000 1.408 486 H CB 1.649 31.359 29.762 -0.087 0.000 1.406 486 H HN 0.402 nan 8.280 nan 0.000 0.576 487 P HA 0.147 nan 4.420 nan 0.000 0.285 487 P C -0.050 177.066 177.300 -0.307 0.000 1.758 487 P CA -0.357 62.301 63.100 -0.736 0.000 1.278 487 P CB 0.458 31.562 31.700 -0.992 0.000 1.620 488 D N 1.332 121.617 120.400 -0.191 0.000 2.221 488 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 488 D C 1.569 177.810 176.300 -0.098 0.000 0.982 488 D CA 1.237 55.168 54.000 -0.116 0.000 0.857 488 D CB -0.129 40.629 40.800 -0.069 0.000 0.934 488 D HN 0.277 nan 8.370 nan 0.000 0.475 489 A N 0.252 123.026 122.820 -0.076 0.000 2.379 489 A HA 0.036 4.356 4.320 -0.000 0.000 0.236 489 A C 1.855 179.396 177.584 -0.071 0.000 1.272 489 A CA -0.017 52.008 52.037 -0.020 0.000 0.886 489 A CB 0.137 19.257 19.000 0.201 0.000 0.962 489 A HN -0.069 nan 8.150 nan 0.000 0.504 490 Q N 1.038 120.769 119.800 -0.115 0.000 2.096 490 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 490 Q C 1.182 177.127 176.000 -0.092 0.000 0.982 490 Q CA 2.296 58.039 55.803 -0.100 0.000 0.850 490 Q CB -0.211 28.451 28.738 -0.127 0.000 0.901 490 Q HN 0.624 nan 8.270 nan 0.000 0.422 491 D N -0.551 119.780 120.400 -0.116 0.000 2.117 491 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 491 D C 1.934 178.140 176.300 -0.155 0.000 0.982 491 D CA 1.210 55.143 54.000 -0.112 0.000 0.828 491 D CB -0.112 40.623 40.800 -0.109 0.000 0.967 491 D HN 0.359 nan 8.370 nan 0.000 0.464 492 I N 0.892 121.303 120.570 -0.264 0.000 2.208 492 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 492 I C 2.641 178.583 176.117 -0.291 0.000 1.097 492 I CA 0.652 61.713 61.300 -0.397 0.000 1.363 492 I CB -0.205 37.378 38.000 -0.695 0.000 1.051 492 I HN 0.016 nan 8.210 nan 0.000 0.413 493 L N 0.517 121.633 121.223 -0.178 0.000 2.017 493 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 493 L C 2.272 179.114 176.870 -0.047 0.000 1.073 493 L CA 1.646 56.426 54.840 -0.100 0.000 0.745 493 L CB -0.506 41.539 42.059 -0.024 0.000 0.894 493 L HN 0.305 nan 8.230 nan 0.000 0.432 494 D N -0.797 119.581 120.400 -0.037 0.000 2.104 494 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 494 D C 2.035 178.337 176.300 0.002 0.000 0.994 494 D CA 1.892 55.891 54.000 -0.001 0.000 0.830 494 D CB -0.329 40.467 40.800 -0.007 0.000 0.959 494 D HN 0.309 nan 8.370 nan 0.000 0.452 495 T N 1.557 116.092 114.554 -0.031 0.000 2.720 495 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 495 T C 1.955 176.654 174.700 -0.002 0.000 1.037 495 T CA 0.730 62.824 62.100 -0.011 0.000 1.144 495 T CB -0.420 68.435 68.868 -0.021 0.000 0.864 495 T HN 0.039 nan 8.240 nan 0.000 0.444 496 L N 1.578 122.764 121.223 -0.062 0.000 2.012 496 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 496 L C 2.260 179.176 176.870 0.076 0.000 1.073 496 L CA 1.853 56.662 54.840 -0.052 0.000 0.748 496 L CB -0.707 41.268 42.059 -0.140 0.000 0.891 496 L HN 0.295 nan 8.230 nan 0.000 0.431 497 E N -0.816 119.446 120.200 0.103 0.000 2.150 497 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 497 E C 1.716 178.389 176.600 0.123 0.000 0.985 497 E CA 1.093 57.571 56.400 0.130 0.000 0.814 497 E CB -0.166 29.610 29.700 0.127 0.000 0.752 497 E HN 0.578 nan 8.360 nan 0.000 0.466 498 D N 0.752 121.220 120.400 0.112 0.000 2.097 498 D HA -0.095 4.544 4.640 -0.000 0.000 0.197 498 D C 1.668 178.090 176.300 0.203 0.000 0.984 498 D CA 0.723 54.801 54.000 0.130 0.000 0.826 498 D CB -0.312 40.545 40.800 0.096 0.000 0.973 498 D HN 0.072 nan 8.370 nan 0.000 0.460 499 N N 0.949 119.783 118.700 0.223 0.000 2.205 499 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 499 N C 1.778 177.582 175.510 0.489 0.000 1.015 499 N CA 0.440 53.714 53.050 0.374 0.000 0.862 499 N CB -0.208 38.550 38.487 0.451 0.000 0.986 499 N HN 0.268 nan 8.380 nan 0.000 0.429 500 R N 1.234 121.941 120.500 0.345 0.000 2.073 500 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 500 R C 1.267 177.731 176.300 0.274 0.000 1.134 500 R CA 1.142 57.426 56.100 0.306 0.000 0.952 500 R CB 0.126 30.529 30.300 0.171 0.000 0.850 500 R HN 0.069 nan 8.270 nan 0.000 0.433 501 E N -0.229 120.101 120.200 0.217 0.000 2.110 501 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 501 E C 1.434 178.139 176.600 0.176 0.000 0.988 501 E CA 0.970 57.465 56.400 0.159 0.000 0.804 501 E CB -0.451 29.323 29.700 0.123 0.000 0.745 501 E HN 0.468 nan 8.360 nan 0.000 0.458 502 W N 0.650 121.989 121.300 0.065 0.000 2.353 502 W HA -0.255 4.405 4.660 -0.000 0.000 0.319 502 W C 2.031 178.527 176.519 -0.038 0.000 1.207 502 W CA 1.623 58.960 57.345 -0.014 0.000 1.291 502 W CB -0.707 28.713 29.460 -0.066 0.000 1.159 502 W HN 0.053 nan 8.180 nan 0.000 0.478 503 Y N 0.703 121.186 120.300 0.305 0.000 2.224 503 Y HA -0.304 4.246 4.550 -0.000 0.000 0.289 503 Y C 2.671 178.542 175.900 -0.047 0.000 1.146 503 Y CA 2.309 60.473 58.100 0.106 0.000 1.182 503 Y CB -1.166 37.436 38.460 0.236 0.000 0.983 503 Y HN 0.109 nan 8.280 nan 0.000 0.524 504 Q N -0.019 119.870 119.800 0.149 0.000 2.061 504 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 504 Q C 2.266 178.243 176.000 -0.039 0.000 0.984 504 Q CA 2.463 58.303 55.803 0.062 0.000 0.846 504 Q CB -0.466 28.310 28.738 0.063 0.000 0.902 504 Q HN 0.312 nan 8.270 nan 0.000 0.421 505 S N -0.434 115.195 115.700 -0.118 0.000 2.383 505 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 505 S C 1.852 176.302 174.600 -0.250 0.000 1.030 505 S CA 1.555 59.644 58.200 -0.185 0.000 1.002 505 S CB -0.605 62.445 63.200 -0.249 0.000 0.829 505 S HN 0.556 nan 8.310 nan 0.000 0.467 506 T N 2.098 116.419 114.554 -0.389 0.000 3.051 506 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 506 T C 0.695 175.298 174.700 -0.161 0.000 1.127 506 T CA 0.378 62.249 62.100 -0.381 0.000 1.107 506 T CB -0.442 68.059 68.868 -0.613 0.000 0.898 506 T HN 0.346 nan 8.240 nan 0.000 0.517 507 I N 3.085 123.605 120.570 -0.084 0.000 2.664 507 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 507 I C -2.167 173.932 176.117 -0.030 0.000 1.154 507 I CA -1.992 59.296 61.300 -0.020 0.000 1.402 507 I CB 0.185 38.192 38.000 0.013 0.000 1.395 507 I HN -0.101 nan 8.210 nan 0.000 0.545 508 P HA -0.090 nan 4.420 nan 0.000 0.261 508 P C -0.712 176.582 177.300 -0.010 0.000 1.173 508 P CA 0.184 63.274 63.100 -0.017 0.000 0.760 508 P CB 0.310 32.008 31.700 -0.003 0.000 0.783 509 Q N 2.130 121.921 119.800 -0.015 0.000 2.834 509 Q HA 0.334 4.674 4.340 -0.000 0.000 0.271 509 Q C -0.125 175.872 176.000 -0.005 0.000 1.196 509 Q CA -0.040 55.757 55.803 -0.009 0.000 1.063 509 Q CB 0.331 29.060 28.738 -0.015 0.000 1.265 509 Q HN 0.558 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517