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 2prg_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTXXXXXXXX XVIYDMNSLM DATA SEQUENCE XXXXXXXXXX XXXXXXQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.601 176.600 0.002 0.000 1.382 207 E CA 0.000 56.401 56.400 0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 1.734 117.433 115.700 -0.002 0.000 2.382 208 S HA -0.029 4.441 4.470 0.000 0.000 0.228 208 S C 2.168 176.768 174.600 0.001 0.000 1.027 208 S CA 1.087 59.284 58.200 -0.004 0.000 0.991 208 S CB -0.169 63.026 63.200 -0.010 0.000 0.823 208 S HN 0.326 nan 8.310 nan 0.000 0.469 209 A N 2.766 125.587 122.820 0.002 0.000 1.883 209 A HA -0.150 4.170 4.320 0.000 0.000 0.217 209 A C 2.016 179.608 177.584 0.012 0.000 1.186 209 A CA 1.740 53.781 52.037 0.006 0.000 0.624 209 A CB -0.980 18.022 19.000 0.005 0.000 0.822 209 A HN 0.557 nan 8.150 nan 0.000 0.444 210 D N 0.201 120.608 120.400 0.011 0.000 2.123 210 D HA -0.139 4.501 4.640 0.000 0.000 0.196 210 D C 1.944 178.258 176.300 0.024 0.000 0.992 210 D CA 1.285 55.294 54.000 0.015 0.000 0.833 210 D CB -0.378 40.429 40.800 0.011 0.000 0.954 210 D HN 0.478 nan 8.370 nan 0.000 0.455 211 L N 0.520 121.756 121.223 0.022 0.000 2.191 211 L HA -0.109 4.231 4.340 0.000 0.000 0.212 211 L C 2.461 179.352 176.870 0.035 0.000 1.103 211 L CA 0.766 55.623 54.840 0.029 0.000 0.769 211 L CB -0.200 41.868 42.059 0.015 0.000 0.908 211 L HN -0.093 nan 8.230 nan 0.000 0.438 212 R N 0.119 120.635 120.500 0.027 0.000 2.127 212 R HA 0.076 4.417 4.340 0.000 0.000 0.217 212 R C 2.285 178.614 176.300 0.048 0.000 1.074 212 R CA 1.157 57.274 56.100 0.028 0.000 0.991 212 R CB -0.752 29.555 30.300 0.012 0.000 0.895 212 R HN 0.285 nan 8.270 nan 0.000 0.450 213 A N 1.259 124.108 122.820 0.049 0.000 1.930 213 A HA -0.103 4.218 4.320 0.000 0.000 0.217 213 A C 2.108 179.755 177.584 0.106 0.000 1.175 213 A CA 0.893 52.970 52.037 0.066 0.000 0.627 213 A CB -0.395 18.630 19.000 0.041 0.000 0.815 213 A HN 0.189 nan 8.150 nan 0.000 0.443 214 L N -0.115 121.165 121.223 0.095 0.000 2.027 214 L HA -0.002 4.338 4.340 0.000 0.000 0.206 214 L C 2.606 179.578 176.870 0.170 0.000 1.074 214 L CA 2.201 57.120 54.840 0.133 0.000 0.745 214 L CB -0.992 41.124 42.059 0.095 0.000 0.898 214 L HN 0.319 nan 8.230 nan 0.000 0.433 215 A N -0.646 122.249 122.820 0.126 0.000 1.933 215 A HA -0.209 4.111 4.320 0.000 0.000 0.218 215 A C 2.395 180.071 177.584 0.153 0.000 1.175 215 A CA 1.785 53.897 52.037 0.125 0.000 0.628 215 A CB -0.617 18.427 19.000 0.074 0.000 0.814 215 A HN 0.396 nan 8.150 nan 0.000 0.444 216 K N -0.474 120.012 120.400 0.144 0.000 2.057 216 K HA -0.197 4.124 4.320 0.000 0.000 0.206 216 K C 1.920 178.657 176.600 0.228 0.000 1.050 216 K CA 2.044 58.436 56.287 0.174 0.000 0.935 216 K CB -0.599 31.978 32.500 0.129 0.000 0.715 216 K HN 0.675 nan 8.250 nan 0.000 0.439 217 H N 0.902 120.047 119.070 0.126 0.000 2.319 217 H HA -0.037 4.520 4.556 0.001 0.000 0.299 217 H C 2.058 177.477 175.328 0.151 0.000 1.092 217 H CA 2.198 58.313 56.048 0.112 0.000 1.302 217 H CB -0.291 29.513 29.762 0.071 0.000 1.373 217 H HN 0.098 nan 8.280 nan 0.000 0.497 218 L N -0.868 120.403 121.223 0.079 0.000 2.083 218 L HA -0.191 4.149 4.340 0.000 0.000 0.209 218 L C 2.254 179.276 176.870 0.254 0.000 1.083 218 L CA 1.424 56.349 54.840 0.141 0.000 0.752 218 L CB -0.614 41.599 42.059 0.256 0.000 0.899 218 L HN 0.341 nan 8.230 nan 0.000 0.433 219 Y N 1.184 121.536 120.300 0.087 0.000 2.163 219 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 219 Y C 2.321 178.287 175.900 0.110 0.000 1.136 219 Y CA 1.578 59.714 58.100 0.059 0.000 1.147 219 Y CB -0.254 38.211 38.460 0.008 0.000 0.987 219 Y HN 0.211 nan 8.280 nan 0.000 0.509 220 D N -0.619 119.766 120.400 -0.026 0.000 2.117 220 D HA -0.160 4.480 4.640 0.000 0.000 0.197 220 D C 2.251 178.485 176.300 -0.110 0.000 0.987 220 D CA 1.730 55.663 54.000 -0.112 0.000 0.829 220 D CB -0.275 40.522 40.800 -0.005 0.000 0.961 220 D HN 0.351 nan 8.370 nan 0.000 0.460 221 S N -0.109 115.546 115.700 -0.075 0.000 2.423 221 S HA -0.151 4.320 4.470 0.000 0.000 0.231 221 S C 1.775 176.452 174.600 0.129 0.000 1.014 221 S CA 0.359 58.559 58.200 0.000 0.000 0.965 221 S CB -0.259 62.909 63.200 -0.054 0.000 0.785 221 S HN 0.358 nan 8.310 nan 0.000 0.495 222 Y N 2.272 122.569 120.300 -0.006 0.000 2.184 222 Y HA -0.033 4.517 4.550 0.001 0.000 0.290 222 Y C 1.908 177.724 175.900 -0.140 0.000 1.129 222 Y CA 1.049 59.078 58.100 -0.119 0.000 1.144 222 Y CB -0.305 38.112 38.460 -0.072 0.000 0.995 222 Y HN 0.089 nan 8.280 nan 0.000 0.513 223 I N 0.888 121.462 120.570 0.007 0.000 2.286 223 I HA -0.286 3.884 4.170 0.000 0.000 0.248 223 I C 2.069 178.107 176.117 -0.132 0.000 1.115 223 I CA 1.601 62.843 61.300 -0.096 0.000 1.392 223 I CB -1.109 36.732 38.000 -0.264 0.000 1.065 223 I HN 0.326 nan 8.210 nan 0.000 0.418 224 K N 0.363 120.674 120.400 -0.148 0.000 2.057 224 K HA -0.060 4.260 4.320 0.000 0.000 0.206 224 K C 2.245 178.700 176.600 -0.242 0.000 1.050 224 K CA 1.518 57.713 56.287 -0.153 0.000 0.935 224 K CB -0.113 32.315 32.500 -0.120 0.000 0.715 224 K HN 0.166 nan 8.250 nan 0.000 0.439 225 S N 0.362 115.821 115.700 -0.401 0.000 2.395 225 S HA 0.031 4.501 4.470 0.000 0.000 0.225 225 S C 0.249 174.331 174.600 -0.863 0.000 1.027 225 S CA 0.731 58.513 58.200 -0.697 0.000 0.965 225 S CB -0.015 62.580 63.200 -1.008 0.000 0.812 225 S HN 0.058 nan 8.310 nan 0.000 0.482 226 F N 1.296 121.039 119.950 -0.345 0.000 2.427 226 F HA 0.422 4.949 4.527 0.000 0.000 0.346 226 F C -1.739 173.910 175.800 -0.251 0.000 1.120 226 F CA -2.676 55.103 58.000 -0.368 0.000 1.033 226 F CB 0.573 39.197 39.000 -0.627 0.000 1.126 226 F HN -0.106 nan 8.300 nan 0.000 0.462 227 P HA -0.150 nan 4.420 nan 0.000 0.213 227 P C -0.126 177.173 177.300 -0.001 0.000 1.170 227 P CA 0.986 64.074 63.100 -0.020 0.000 0.898 227 P CB 0.304 31.992 31.700 -0.020 0.000 0.787 228 L N 0.489 121.713 121.223 0.001 0.000 2.277 228 L HA 0.307 4.647 4.340 0.000 0.000 0.284 228 L C 0.329 177.209 176.870 0.017 0.000 1.028 228 L CA -0.515 54.334 54.840 0.014 0.000 0.835 228 L CB -0.011 42.056 42.059 0.013 0.000 1.215 228 L HN -0.021 nan 8.230 nan 0.000 0.425 229 T N 0.451 115.044 114.554 0.065 0.000 2.754 229 T HA 0.162 4.513 4.350 0.000 0.000 0.286 229 T C 1.044 175.826 174.700 0.136 0.000 0.997 229 T CA -0.159 62.029 62.100 0.146 0.000 0.982 229 T CB 0.725 69.731 68.868 0.231 0.000 1.027 229 T HN 0.659 nan 8.240 nan 0.000 0.529 230 K N -0.031 120.479 120.400 0.184 0.000 2.217 230 K HA 0.041 4.361 4.320 0.000 0.000 0.202 230 K C 2.385 179.056 176.600 0.118 0.000 1.051 230 K CA 0.854 57.225 56.287 0.140 0.000 0.952 230 K CB -0.740 31.852 32.500 0.153 0.000 0.736 230 K HN 0.697 nan 8.250 nan 0.000 0.453 231 A N 1.875 124.772 122.820 0.128 0.000 1.858 231 A HA -0.191 4.130 4.320 0.000 0.000 0.216 231 A C 1.882 179.517 177.584 0.085 0.000 1.190 231 A CA 1.735 53.833 52.037 0.101 0.000 0.617 231 A CB -0.356 18.712 19.000 0.114 0.000 0.827 231 A HN 0.311 nan 8.150 nan 0.000 0.443 232 K N -0.333 120.120 120.400 0.089 0.000 2.057 232 K HA 0.005 4.325 4.320 0.000 0.000 0.206 232 K C 2.355 178.998 176.600 0.071 0.000 1.050 232 K CA 0.993 57.323 56.287 0.072 0.000 0.935 232 K CB -0.341 32.200 32.500 0.068 0.000 0.715 232 K HN 0.433 nan 8.250 nan 0.000 0.439 233 A N 2.059 124.926 122.820 0.079 0.000 1.851 233 A HA -0.178 4.142 4.320 0.000 0.000 0.216 233 A C 2.026 179.663 177.584 0.088 0.000 1.195 233 A CA 1.380 53.468 52.037 0.085 0.000 0.622 233 A CB -0.367 18.685 19.000 0.087 0.000 0.831 233 A HN 0.125 nan 8.150 nan 0.000 0.444 234 R N -0.115 120.435 120.500 0.083 0.000 2.193 234 R HA -0.024 4.316 4.340 0.000 0.000 0.229 234 R C 2.149 178.482 176.300 0.056 0.000 1.110 234 R CA 1.209 57.353 56.100 0.073 0.000 0.988 234 R CB -1.199 29.141 30.300 0.066 0.000 0.871 234 R HN 0.573 nan 8.270 nan 0.000 0.458 235 A N 1.048 123.900 122.820 0.054 0.000 1.874 235 A HA -0.006 4.315 4.320 0.000 0.000 0.214 235 A C 2.265 179.871 177.584 0.036 0.000 1.189 235 A CA 0.664 52.725 52.037 0.040 0.000 0.615 235 A CB -0.298 18.727 19.000 0.041 0.000 0.830 235 A HN 0.145 nan 8.150 nan 0.000 0.443 236 I N -0.157 120.442 120.570 0.048 0.000 2.226 236 I HA -0.246 3.924 4.170 0.000 0.000 0.245 236 I C 2.289 178.427 176.117 0.035 0.000 1.100 236 I CA 1.084 62.412 61.300 0.047 0.000 1.374 236 I CB -0.323 37.719 38.000 0.071 0.000 1.057 236 I HN 0.277 nan 8.210 nan 0.000 0.413 237 L N -0.299 120.956 121.223 0.053 0.000 2.109 237 L HA -0.066 4.275 4.340 0.000 0.000 0.207 237 L C 1.139 178.002 176.870 -0.011 0.000 1.086 237 L CA 0.900 55.758 54.840 0.030 0.000 0.760 237 L CB -0.579 41.537 42.059 0.095 0.000 0.910 237 L HN 0.238 nan 8.230 nan 0.000 0.437 249 I N 8.613 129.280 120.570 0.162 0.000 2.330 249 I HA 0.438 4.608 4.170 0.000 0.000 0.289 249 I C 0.346 176.389 176.117 -0.123 0.000 1.001 249 I CA -0.401 60.829 61.300 -0.116 0.000 1.193 249 I CB 1.463 39.285 38.000 -0.297 0.000 1.345 249 I HN 0.888 nan 8.210 nan 0.000 0.461 250 Y N 3.671 123.813 120.300 -0.263 0.000 2.512 250 Y HA 0.341 4.891 4.550 0.000 0.000 0.268 250 Y C 0.310 176.166 175.900 -0.073 0.000 1.102 250 Y CA -0.636 57.399 58.100 -0.108 0.000 1.261 250 Y CB 0.021 38.489 38.460 0.013 0.000 1.250 250 Y HN 0.485 nan 8.280 nan 0.000 0.506 251 D N -0.519 119.518 120.400 -0.606 0.000 2.989 251 D HA 0.179 4.819 4.640 0.000 0.000 0.284 251 D C 0.993 177.151 176.300 -0.237 0.000 1.212 251 D CA -0.569 53.304 54.000 -0.212 0.000 1.055 251 D CB 0.529 41.228 40.800 -0.168 0.000 1.351 251 D HN 0.098 nan 8.370 nan 0.000 0.611 252 M N 0.128 119.706 119.600 -0.037 0.000 2.059 252 M HA -0.097 4.383 4.480 0.000 0.000 0.259 252 M C 1.798 178.033 176.300 -0.108 0.000 1.072 252 M CA 1.474 56.773 55.300 -0.002 0.000 1.117 252 M CB -0.644 31.975 32.600 0.030 0.000 1.320 252 M HN 0.315 nan 8.290 nan 0.000 0.408 253 N N 0.515 119.130 118.700 -0.142 0.000 2.104 253 N HA -0.117 4.623 4.740 0.000 0.000 0.190 253 N C 1.829 177.214 175.510 -0.207 0.000 1.024 253 N CA 1.683 54.648 53.050 -0.142 0.000 0.853 253 N CB -0.516 37.900 38.487 -0.119 0.000 1.008 253 N HN 0.275 nan 8.380 nan 0.000 0.424 254 S N 1.669 117.138 115.700 -0.384 0.000 2.377 254 S HA -0.178 4.293 4.470 0.000 0.000 0.224 254 S C 2.000 176.438 174.600 -0.270 0.000 1.042 254 S CA 1.173 59.122 58.200 -0.418 0.000 1.086 254 S CB -0.633 62.113 63.200 -0.756 0.000 0.995 254 S HN 0.248 nan 8.310 nan 0.000 0.428 255 L N 1.067 122.095 121.223 -0.325 0.000 1.976 255 L HA 0.090 4.430 4.340 0.000 0.000 0.209 255 L C 1.305 178.121 176.870 -0.090 0.000 1.071 255 L CA 1.565 56.288 54.840 -0.194 0.000 0.746 255 L CB -0.727 41.236 42.059 -0.160 0.000 0.890 255 L HN 0.312 nan 8.230 nan 0.000 0.432 274 S N 1.491 117.187 115.700 -0.007 0.000 2.365 274 S HA -0.241 4.229 4.470 0.000 0.000 0.225 274 S C 1.787 176.358 174.600 -0.049 0.000 1.039 274 S CA 2.217 60.408 58.200 -0.013 0.000 1.033 274 S CB -0.025 63.176 63.200 0.002 0.000 0.887 274 S HN 0.308 nan 8.310 nan 0.000 0.447 275 K N 0.171 120.544 120.400 -0.046 0.000 2.057 275 K HA -0.089 4.231 4.320 0.000 0.000 0.206 275 K C 1.988 178.490 176.600 -0.163 0.000 1.050 275 K CA 1.480 57.712 56.287 -0.091 0.000 0.935 275 K CB -0.206 32.276 32.500 -0.029 0.000 0.715 275 K HN 0.285 nan 8.250 nan 0.000 0.439 276 E N 0.713 120.857 120.200 -0.093 0.000 2.085 276 E HA -0.155 4.196 4.350 0.000 0.000 0.194 276 E C 2.167 178.712 176.600 -0.093 0.000 0.994 276 E CA 1.166 57.516 56.400 -0.084 0.000 0.801 276 E CB -0.458 29.217 29.700 -0.041 0.000 0.743 276 E HN 0.173 nan 8.360 nan 0.000 0.453 277 V N 1.629 121.502 119.914 -0.068 0.000 2.407 277 V HA -0.204 3.916 4.120 0.000 0.000 0.248 277 V C 2.411 178.452 176.094 -0.088 0.000 1.055 277 V CA 1.702 63.983 62.300 -0.031 0.000 1.049 277 V CB -0.868 30.971 31.823 0.028 0.000 0.662 277 V HN 0.252 nan 8.190 nan 0.000 0.455 278 A N -0.107 122.579 122.820 -0.223 0.000 1.930 278 A HA -0.094 4.226 4.320 0.000 0.000 0.217 278 A C 2.182 179.434 177.584 -0.554 0.000 1.175 278 A CA 1.526 53.316 52.037 -0.412 0.000 0.627 278 A CB -0.448 18.147 19.000 -0.676 0.000 0.815 278 A HN 0.493 nan 8.150 nan 0.000 0.443 279 I N -0.796 119.461 120.570 -0.523 0.000 2.252 279 I HA -0.270 3.900 4.170 0.000 0.000 0.245 279 I C 2.754 178.823 176.117 -0.079 0.000 1.102 279 I CA 1.234 62.337 61.300 -0.329 0.000 1.385 279 I CB -0.384 37.487 38.000 -0.214 0.000 1.064 279 I HN 0.315 nan 8.210 nan 0.000 0.414 280 R N 1.003 121.468 120.500 -0.060 0.000 2.103 280 R HA -0.181 4.159 4.340 0.000 0.000 0.234 280 R C 2.331 178.662 176.300 0.051 0.000 1.132 280 R CA 1.750 57.854 56.100 0.006 0.000 0.925 280 R CB -0.610 29.698 30.300 0.014 0.000 0.842 280 R HN 0.281 nan 8.270 nan 0.000 0.430 281 I N -0.052 120.560 120.570 0.069 0.000 2.194 281 I HA -0.316 3.854 4.170 0.000 0.000 0.246 281 I C 2.283 178.490 176.117 0.151 0.000 1.093 281 I CA 1.351 62.735 61.300 0.140 0.000 1.355 281 I CB -0.327 37.794 38.000 0.201 0.000 1.046 281 I HN 0.103 nan 8.210 nan 0.000 0.413 282 F N 1.438 121.337 119.950 -0.085 0.000 2.171 282 F HA -0.211 4.317 4.527 0.001 0.000 0.300 282 F C 2.673 178.466 175.800 -0.011 0.000 1.090 282 F CA 1.506 59.430 58.000 -0.126 0.000 1.293 282 F CB -0.205 38.691 39.000 -0.172 0.000 1.013 282 F HN 0.067 nan 8.300 nan 0.000 0.486 283 Q N -0.253 119.619 119.800 0.121 0.000 2.083 283 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 283 Q C 2.609 178.660 176.000 0.086 0.000 0.969 283 Q CA 1.387 57.247 55.803 0.095 0.000 0.838 283 Q CB -1.279 27.510 28.738 0.084 0.000 0.900 283 Q HN 0.504 nan 8.270 nan 0.000 0.436 284 G N 0.387 109.235 108.800 0.082 0.000 2.418 284 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 284 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 284 G C 1.677 176.632 174.900 0.091 0.000 1.158 284 G CA 1.074 46.237 45.100 0.104 0.000 0.771 284 G HN 0.373 nan 8.290 nan 0.000 0.545 285 C N 0.067 119.389 119.300 0.035 0.000 2.453 285 C HA -0.027 4.433 4.460 0.000 0.000 0.277 285 C C 2.941 177.895 174.990 -0.060 0.000 1.262 285 C CA 0.982 59.998 59.018 -0.003 0.000 1.718 285 C CB -0.992 26.752 27.740 0.007 0.000 2.031 285 C HN 0.526 nan 8.230 nan 0.000 0.480 286 Q N -0.512 119.230 119.800 -0.096 0.000 2.096 286 Q HA -0.233 4.108 4.340 0.000 0.000 0.204 286 Q C 2.004 177.989 176.000 -0.025 0.000 0.982 286 Q CA 1.745 57.516 55.803 -0.053 0.000 0.850 286 Q CB -0.366 28.374 28.738 0.003 0.000 0.901 286 Q HN 0.736 nan 8.270 nan 0.000 0.422 287 F N 0.982 120.883 119.950 -0.082 0.000 2.325 287 F HA -0.091 4.437 4.527 0.001 0.000 0.299 287 F C 2.304 178.031 175.800 -0.122 0.000 1.090 287 F CA 0.969 58.907 58.000 -0.104 0.000 1.392 287 F CB 0.110 39.085 39.000 -0.041 0.000 1.053 287 F HN -0.136 nan 8.300 nan 0.000 0.521 288 R N 0.102 120.539 120.500 -0.104 0.000 2.115 288 R HA -0.081 4.260 4.340 0.000 0.000 0.230 288 R C 2.209 178.340 176.300 -0.282 0.000 1.111 288 R CA 1.771 57.768 56.100 -0.171 0.000 0.976 288 R CB -0.877 29.380 30.300 -0.073 0.000 0.870 288 R HN 0.170 nan 8.270 nan 0.000 0.445 289 S N -0.642 114.889 115.700 -0.281 0.000 2.368 289 S HA -0.079 4.391 4.470 0.000 0.000 0.224 289 S C 1.860 176.216 174.600 -0.407 0.000 1.029 289 S CA 1.259 59.254 58.200 -0.342 0.000 0.988 289 S CB -0.219 62.797 63.200 -0.306 0.000 0.838 289 S HN 0.144 nan 8.310 nan 0.000 0.462 290 V N 2.157 121.771 119.914 -0.500 0.000 2.332 290 V HA -0.218 3.902 4.120 0.000 0.000 0.248 290 V C 2.308 178.078 176.094 -0.539 0.000 1.055 290 V CA 1.754 63.694 62.300 -0.600 0.000 1.038 290 V CB -0.668 30.596 31.823 -0.933 0.000 0.651 290 V HN 0.528 nan 8.190 nan 0.000 0.450 291 E N 0.290 120.135 120.200 -0.593 0.000 2.072 291 E HA -0.156 4.194 4.350 0.000 0.000 0.191 291 E C 2.348 178.785 176.600 -0.271 0.000 0.985 291 E CA 1.221 57.373 56.400 -0.412 0.000 0.801 291 E CB -0.351 29.130 29.700 -0.365 0.000 0.750 291 E HN 0.597 nan 8.360 nan 0.000 0.452 292 A N 1.251 123.914 122.820 -0.262 0.000 1.972 292 A HA -0.140 4.180 4.320 0.000 0.000 0.219 292 A C 2.514 179.992 177.584 -0.176 0.000 1.169 292 A CA 1.058 52.984 52.037 -0.185 0.000 0.635 292 A CB -0.652 18.208 19.000 -0.233 0.000 0.810 292 A HN 0.107 nan 8.150 nan 0.000 0.446 293 V N 0.034 119.800 119.914 -0.247 0.000 2.332 293 V HA -0.342 3.778 4.120 0.000 0.000 0.248 293 V C 2.636 178.635 176.094 -0.159 0.000 1.055 293 V CA 2.336 64.506 62.300 -0.217 0.000 1.038 293 V CB -0.897 30.779 31.823 -0.246 0.000 0.651 293 V HN 0.675 nan 8.190 nan 0.000 0.450 294 Q N -0.329 119.369 119.800 -0.170 0.000 2.079 294 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 294 Q C 2.253 178.166 176.000 -0.145 0.000 0.974 294 Q CA 1.751 57.470 55.803 -0.141 0.000 0.840 294 Q CB -0.188 28.463 28.738 -0.145 0.000 0.898 294 Q HN 0.730 nan 8.270 nan 0.000 0.430 295 E N 0.709 120.813 120.200 -0.160 0.000 2.072 295 E HA -0.145 4.205 4.350 0.000 0.000 0.191 295 E C 1.981 178.426 176.600 -0.259 0.000 0.985 295 E CA 0.874 57.124 56.400 -0.250 0.000 0.801 295 E CB -0.101 29.471 29.700 -0.212 0.000 0.750 295 E HN 0.351 nan 8.360 nan 0.000 0.452 296 I N 1.231 121.779 120.570 -0.036 0.000 2.315 296 I HA -0.218 3.952 4.170 0.000 0.000 0.248 296 I C 2.323 178.431 176.117 -0.014 0.000 1.117 296 I CA 1.053 62.403 61.300 0.083 0.000 1.404 296 I CB -0.321 37.712 38.000 0.054 0.000 1.071 296 I HN 0.093 nan 8.210 nan 0.000 0.419 297 T N 0.235 114.744 114.554 -0.074 0.000 2.746 297 T HA -0.175 4.176 4.350 0.000 0.000 0.267 297 T C 1.728 176.371 174.700 -0.096 0.000 1.039 297 T CA 1.352 63.404 62.100 -0.080 0.000 1.142 297 T CB -0.239 68.594 68.868 -0.058 0.000 0.866 297 T HN 0.414 nan 8.240 nan 0.000 0.444 298 E N -0.126 120.008 120.200 -0.110 0.000 2.110 298 E HA -0.153 4.197 4.350 0.000 0.000 0.193 298 E C 1.930 178.458 176.600 -0.120 0.000 0.988 298 E CA 1.067 57.397 56.400 -0.117 0.000 0.804 298 E CB -0.218 29.388 29.700 -0.157 0.000 0.745 298 E HN 0.554 nan 8.360 nan 0.000 0.458 299 Y N 1.214 121.344 120.300 -0.282 0.000 2.220 299 Y HA -0.122 4.429 4.550 0.001 0.000 0.291 299 Y C 2.233 177.998 175.900 -0.225 0.000 1.129 299 Y CA 1.141 59.088 58.100 -0.255 0.000 1.161 299 Y CB -0.470 37.839 38.460 -0.251 0.000 0.997 299 Y HN -0.023 nan 8.280 nan 0.000 0.522 300 A N 0.651 123.245 122.820 -0.376 0.000 1.917 300 A HA -0.256 4.064 4.320 0.000 0.000 0.219 300 A C 2.150 179.279 177.584 -0.759 0.000 1.182 300 A CA 2.184 53.738 52.037 -0.805 0.000 0.633 300 A CB -0.628 17.778 19.000 -0.990 0.000 0.819 300 A HN 0.555 nan 8.150 nan 0.000 0.448 301 K N 0.431 120.643 120.400 -0.312 0.000 2.362 301 K HA -0.071 4.250 4.320 0.000 0.000 0.200 301 K C 1.953 178.537 176.600 -0.027 0.000 1.046 301 K CA 1.272 57.558 56.287 -0.001 0.000 0.952 301 K CB -0.118 32.407 32.500 0.042 0.000 0.753 301 K HN 0.669 nan 8.250 nan 0.000 0.466 302 S N 0.426 116.030 115.700 -0.161 0.000 2.528 302 S HA 0.094 4.565 4.470 0.000 0.000 0.219 302 S C 0.776 175.376 174.600 -0.002 0.000 0.985 302 S CA -0.293 57.865 58.200 -0.070 0.000 0.914 302 S CB -0.241 62.859 63.200 -0.165 0.000 0.776 302 S HN 0.091 nan 8.310 nan 0.000 0.526 303 I N 3.478 123.947 120.570 -0.168 0.000 2.505 303 I HA 0.207 4.378 4.170 0.000 0.000 0.287 303 I C -2.448 173.712 176.117 0.072 0.000 1.104 303 I CA -2.229 59.025 61.300 -0.077 0.000 1.387 303 I CB 0.382 38.273 38.000 -0.181 0.000 1.404 303 I HN -0.021 nan 8.210 nan 0.000 0.528 304 P HA -0.049 nan 4.420 nan 0.000 0.258 304 P C 0.839 178.179 177.300 0.067 0.000 1.172 304 P CA 0.911 64.035 63.100 0.040 0.000 0.762 304 P CB 0.419 32.114 31.700 -0.007 0.000 0.764 305 G N 2.636 111.473 108.800 0.063 0.000 2.195 305 G HA2 -0.373 3.587 3.960 0.000 0.000 0.246 305 G HA3 -0.373 3.587 3.960 0.000 0.000 0.246 305 G C 0.786 175.732 174.900 0.077 0.000 0.984 305 G CA 0.141 45.274 45.100 0.054 0.000 0.633 305 G HN 0.482 nan 8.290 nan 0.000 0.525 306 F N 2.146 122.084 119.950 -0.019 0.000 2.051 306 F HA -0.024 4.503 4.527 0.000 0.000 0.296 306 F C 2.712 178.501 175.800 -0.018 0.000 1.122 306 F CA 3.041 61.029 58.000 -0.021 0.000 1.201 306 F CB -0.473 38.504 39.000 -0.038 0.000 0.978 306 F HN 0.496 nan 8.300 nan 0.000 0.472 307 V N -0.935 118.996 119.914 0.027 0.000 3.383 307 V HA -0.129 3.991 4.120 0.000 0.000 0.272 307 V C 1.006 177.037 176.094 -0.105 0.000 1.181 307 V CA 1.812 64.068 62.300 -0.073 0.000 1.171 307 V CB -1.443 30.403 31.823 0.038 0.000 0.800 307 V HN 0.344 nan 8.190 nan 0.000 0.515 308 N N 0.276 118.918 118.700 -0.098 0.000 2.373 308 N HA 0.307 5.047 4.740 0.000 0.000 0.181 308 N C 0.436 175.881 175.510 -0.109 0.000 1.082 308 N CA 0.135 53.139 53.050 -0.077 0.000 0.885 308 N CB -0.059 38.403 38.487 -0.042 0.000 0.977 308 N HN 0.480 nan 8.380 nan 0.000 0.462 309 L N 0.448 121.560 121.223 -0.186 0.000 2.472 309 L HA 0.093 4.434 4.340 0.000 0.000 0.260 309 L C 0.747 177.517 176.870 -0.168 0.000 1.209 309 L CA -0.479 54.248 54.840 -0.188 0.000 0.817 309 L CB 0.315 42.205 42.059 -0.283 0.000 1.106 309 L HN 0.188 nan 8.230 nan 0.000 0.479 310 D N 1.285 121.613 120.400 -0.120 0.000 2.487 310 D HA -0.072 4.569 4.640 0.000 0.000 0.243 310 D C 0.936 177.169 176.300 -0.112 0.000 1.154 310 D CA -0.175 53.770 54.000 -0.091 0.000 0.876 310 D CB 1.092 41.855 40.800 -0.061 0.000 1.161 310 D HN 0.398 nan 8.370 nan 0.000 0.478 311 L N 5.912 127.078 121.223 -0.095 0.000 2.103 311 L HA -0.286 4.054 4.340 0.000 0.000 0.215 311 L C 1.775 178.604 176.870 -0.069 0.000 1.080 311 L CA 1.784 56.571 54.840 -0.088 0.000 0.764 311 L CB -0.584 41.442 42.059 -0.055 0.000 0.890 311 L HN 0.494 nan 8.230 nan 0.000 0.435 312 N N -0.341 118.330 118.700 -0.049 0.000 2.120 312 N HA -0.173 4.567 4.740 0.000 0.000 0.188 312 N C 1.431 176.928 175.510 -0.022 0.000 1.024 312 N CA 1.683 54.718 53.050 -0.026 0.000 0.852 312 N CB -0.349 38.129 38.487 -0.014 0.000 1.003 312 N HN 0.495 nan 8.380 nan 0.000 0.424 313 D N 1.161 121.534 120.400 -0.045 0.000 2.178 313 D HA -0.087 4.553 4.640 0.000 0.000 0.202 313 D C 1.926 178.196 176.300 -0.049 0.000 0.974 313 D CA 0.667 54.647 54.000 -0.034 0.000 0.841 313 D CB -0.121 40.648 40.800 -0.052 0.000 0.953 313 D HN 0.393 nan 8.370 nan 0.000 0.478 314 Q N 0.319 120.030 119.800 -0.149 0.000 2.096 314 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 314 Q C 2.405 178.442 176.000 0.062 0.000 0.982 314 Q CA 0.930 56.620 55.803 -0.188 0.000 0.850 314 Q CB 0.036 28.576 28.738 -0.331 0.000 0.901 314 Q HN 0.157 nan 8.270 nan 0.000 0.422 315 V N 0.519 120.446 119.914 0.022 0.000 2.295 315 V HA -0.260 3.860 4.120 0.000 0.000 0.246 315 V C 2.195 178.319 176.094 0.050 0.000 1.049 315 V CA 2.178 64.499 62.300 0.035 0.000 1.024 315 V CB -0.891 30.936 31.823 0.006 0.000 0.648 315 V HN 0.435 nan 8.190 nan 0.000 0.447 316 T N 0.702 115.300 114.554 0.074 0.000 2.708 316 T HA -0.143 4.207 4.350 0.000 0.000 0.266 316 T C 1.905 176.734 174.700 0.215 0.000 1.037 316 T CA 1.661 63.852 62.100 0.151 0.000 1.146 316 T CB -0.352 68.616 68.868 0.165 0.000 0.865 316 T HN 0.303 nan 8.240 nan 0.000 0.435 317 L N 0.409 121.746 121.223 0.190 0.000 2.042 317 L HA -0.090 4.250 4.340 0.000 0.000 0.210 317 L C 2.547 179.524 176.870 0.179 0.000 1.076 317 L CA 1.252 56.223 54.840 0.219 0.000 0.749 317 L CB -0.729 41.508 42.059 0.298 0.000 0.893 317 L HN 0.256 nan 8.230 nan 0.000 0.432 318 L N -0.249 121.069 121.223 0.158 0.000 2.027 318 L HA -0.215 4.126 4.340 0.000 0.000 0.206 318 L C 2.743 179.601 176.870 -0.019 0.000 1.074 318 L CA 1.253 56.130 54.840 0.062 0.000 0.745 318 L CB -0.586 41.510 42.059 0.062 0.000 0.898 318 L HN 0.270 nan 8.230 nan 0.000 0.433 319 K N 0.151 120.515 120.400 -0.060 0.000 2.034 319 K HA -0.259 4.061 4.320 0.000 0.000 0.214 319 K C 2.085 178.498 176.600 -0.312 0.000 1.051 319 K CA 2.191 58.337 56.287 -0.235 0.000 0.931 319 K CB -0.291 31.993 32.500 -0.360 0.000 0.715 319 K HN 0.188 nan 8.250 nan 0.000 0.446 320 Y N -0.729 119.540 120.300 -0.051 0.000 2.519 320 Y HA 0.123 4.673 4.550 0.001 0.000 0.287 320 Y C 2.272 178.177 175.900 0.009 0.000 1.128 320 Y CA 0.824 58.893 58.100 -0.053 0.000 1.282 320 Y CB 0.077 38.526 38.460 -0.019 0.000 1.027 320 Y HN 0.254 nan 8.280 nan 0.000 0.551 321 G N -0.952 107.918 108.800 0.118 0.000 2.492 321 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 321 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 321 G C 1.678 176.559 174.900 -0.031 0.000 1.147 321 G CA 0.645 45.777 45.100 0.054 0.000 0.809 321 G HN 0.193 nan 8.290 nan 0.000 0.533 322 V N 1.018 120.882 119.914 -0.084 0.000 2.282 322 V HA -0.284 3.836 4.120 0.000 0.000 0.249 322 V C 2.465 178.353 176.094 -0.342 0.000 1.057 322 V CA 2.379 64.548 62.300 -0.218 0.000 1.032 322 V CB -0.780 30.865 31.823 -0.297 0.000 0.645 322 V HN 0.466 nan 8.190 nan 0.000 0.447 323 H N -0.394 118.535 119.070 -0.234 0.000 2.462 323 H HA -0.051 4.505 4.556 0.000 0.000 0.292 323 H C 2.338 177.507 175.328 -0.265 0.000 1.049 323 H CA 1.342 57.191 56.048 -0.333 0.000 1.334 323 H CB -0.014 29.633 29.762 -0.191 0.000 1.404 323 H HN 0.531 nan 8.280 nan 0.000 0.544 324 E N 0.214 120.417 120.200 0.005 0.000 2.072 324 E HA -0.120 4.230 4.350 0.000 0.000 0.191 324 E C 1.880 178.417 176.600 -0.105 0.000 0.985 324 E CA 0.991 57.395 56.400 0.006 0.000 0.801 324 E CB 0.038 29.751 29.700 0.021 0.000 0.750 324 E HN 0.472 nan 8.360 nan 0.000 0.452 325 I N 0.857 121.329 120.570 -0.163 0.000 2.252 325 I HA -0.238 3.933 4.170 0.000 0.000 0.245 325 I C 2.321 178.273 176.117 -0.275 0.000 1.102 325 I CA 0.850 62.028 61.300 -0.203 0.000 1.385 325 I CB -0.164 37.724 38.000 -0.186 0.000 1.064 325 I HN 0.114 nan 8.210 nan 0.000 0.414 326 I N -0.055 120.286 120.570 -0.381 0.000 2.163 326 I HA -0.331 3.839 4.170 0.000 0.000 0.243 326 I C 2.407 178.283 176.117 -0.402 0.000 1.085 326 I CA 1.741 62.756 61.300 -0.476 0.000 1.347 326 I CB -0.393 37.188 38.000 -0.697 0.000 1.044 326 I HN 0.165 nan 8.210 nan 0.000 0.408 327 Y N 0.607 120.792 120.300 -0.192 0.000 2.373 327 Y HA -0.155 4.395 4.550 0.000 0.000 0.293 327 Y C 2.810 178.618 175.900 -0.153 0.000 1.129 327 Y CA 1.029 59.008 58.100 -0.201 0.000 1.226 327 Y CB -1.367 36.907 38.460 -0.311 0.000 1.000 327 Y HN 0.120 nan 8.280 nan 0.000 0.549 328 T N -0.104 114.412 114.554 -0.064 0.000 2.737 328 T HA -0.160 4.190 4.350 0.000 0.000 0.265 328 T C 2.018 176.659 174.700 -0.099 0.000 1.038 328 T CA 1.467 63.489 62.100 -0.131 0.000 1.144 328 T CB -0.196 68.659 68.868 -0.023 0.000 0.866 328 T HN 0.151 nan 8.240 nan 0.000 0.434 329 M N 0.633 120.157 119.600 -0.126 0.000 2.175 329 M HA 0.059 4.539 4.480 0.000 0.000 0.264 329 M C 2.353 178.602 176.300 -0.086 0.000 1.063 329 M CA 1.000 56.214 55.300 -0.144 0.000 1.119 329 M CB -1.375 31.029 32.600 -0.326 0.000 1.377 329 M HN 0.204 nan 8.290 nan 0.000 0.415 330 L N 1.181 122.357 121.223 -0.079 0.000 2.042 330 L HA -0.107 4.233 4.340 0.000 0.000 0.210 330 L C 2.543 179.409 176.870 -0.007 0.000 1.076 330 L CA 2.075 56.887 54.840 -0.046 0.000 0.749 330 L CB -0.925 41.126 42.059 -0.014 0.000 0.893 330 L HN 0.269 nan 8.230 nan 0.000 0.432 331 A N -1.533 121.310 122.820 0.038 0.000 1.986 331 A HA -0.246 4.074 4.320 0.000 0.000 0.220 331 A C 2.368 180.005 177.584 0.088 0.000 1.171 331 A CA 2.058 54.133 52.037 0.063 0.000 0.640 331 A CB -0.965 18.063 19.000 0.047 0.000 0.811 331 A HN 0.547 nan 8.150 nan 0.000 0.451 332 S N -0.661 115.089 115.700 0.084 0.000 2.474 332 S HA 0.025 4.495 4.470 0.000 0.000 0.235 332 S C 1.199 175.851 174.600 0.087 0.000 0.997 332 S CA 1.066 59.326 58.200 0.099 0.000 0.949 332 S CB -0.257 62.998 63.200 0.091 0.000 0.766 332 S HN 0.562 nan 8.310 nan 0.000 0.517 333 L N -0.099 121.163 121.223 0.064 0.000 2.728 333 L HA 0.395 4.735 4.340 0.000 0.000 0.238 333 L C 0.105 177.042 176.870 0.111 0.000 1.143 333 L CA -0.001 54.887 54.840 0.079 0.000 0.937 333 L CB -0.157 41.923 42.059 0.035 0.000 1.225 333 L HN 0.208 nan 8.230 nan 0.000 0.507 334 M N 0.575 120.246 119.600 0.118 0.000 2.664 334 M HA 0.393 4.873 4.480 0.000 0.000 0.314 334 M C -0.820 175.623 176.300 0.239 0.000 1.200 334 M CA -0.522 54.893 55.300 0.191 0.000 0.916 334 M CB 2.260 34.919 32.600 0.099 0.000 1.717 334 M HN 0.074 nan 8.290 nan 0.000 0.470 335 N N -0.395 118.500 118.700 0.325 0.000 2.902 335 N HA 0.337 5.077 4.740 0.000 0.000 0.268 335 N C -0.413 175.243 175.510 0.243 0.000 1.450 335 N CA -1.092 52.102 53.050 0.240 0.000 0.819 335 N CB 0.641 39.256 38.487 0.214 0.000 1.540 335 N HN 0.607 nan 8.380 nan 0.000 0.545 336 K N -1.340 119.139 120.400 0.132 0.000 2.360 336 K HA -0.048 4.273 4.320 0.000 0.000 0.201 336 K C -0.408 176.149 176.600 -0.071 0.000 1.046 336 K CA 1.653 57.966 56.287 0.043 0.000 0.945 336 K CB -0.212 32.300 32.500 0.021 0.000 0.750 336 K HN 0.476 nan 8.250 nan 0.000 0.464 337 D N 0.159 120.578 120.400 0.032 0.000 2.301 337 D HA 0.143 4.783 4.640 0.000 0.000 0.206 337 D C 0.745 177.086 176.300 0.068 0.000 0.979 337 D CA 0.991 55.015 54.000 0.040 0.000 0.874 337 D CB 0.875 41.749 40.800 0.123 0.000 0.968 337 D HN 0.449 nan 8.370 nan 0.000 0.510 338 G N -1.004 107.907 108.800 0.185 0.000 2.435 338 G HA2 0.436 4.396 3.960 0.000 0.000 0.296 338 G HA3 0.436 4.396 3.960 0.000 0.000 0.296 338 G C -1.996 172.969 174.900 0.108 0.000 1.240 338 G CA -0.136 44.953 45.100 -0.018 0.000 0.872 338 G HN 0.144 nan 8.290 nan 0.000 0.480 339 V N -0.302 119.282 119.914 -0.549 0.000 3.120 339 V HA 0.697 4.817 4.120 0.000 0.000 0.303 339 V C -1.077 174.760 176.094 -0.430 0.000 1.238 339 V CA -0.890 61.250 62.300 -0.266 0.000 1.008 339 V CB 1.865 33.626 31.823 -0.103 0.000 1.064 339 V HN 0.803 nan 8.190 nan 0.000 0.434 340 L N 6.118 127.303 121.223 -0.064 0.000 2.371 340 L HA 0.585 4.925 4.340 0.000 0.000 0.272 340 L C 0.156 177.035 176.870 0.014 0.000 1.124 340 L CA -0.150 54.724 54.840 0.057 0.000 0.816 340 L CB 1.182 43.326 42.059 0.142 0.000 1.129 340 L HN 0.728 nan 8.230 nan 0.000 0.448 341 I N -1.807 118.787 120.570 0.041 0.000 3.322 341 I HA 0.499 4.669 4.170 0.000 0.000 0.313 341 I C 0.335 176.486 176.117 0.056 0.000 1.129 341 I CA -0.925 60.400 61.300 0.040 0.000 0.963 341 I CB 2.044 40.071 38.000 0.045 0.000 1.273 341 I HN 0.550 nan 8.210 nan 0.000 0.473 342 S N 1.600 117.331 115.700 0.051 0.000 3.614 342 S HA -0.160 4.310 4.470 0.000 0.000 0.360 342 S C 0.299 174.927 174.600 0.046 0.000 1.023 342 S CA 1.275 59.505 58.200 0.050 0.000 1.114 342 S CB -1.534 61.698 63.200 0.053 0.000 0.907 342 S HN 0.882 nan 8.310 nan 0.000 0.470 343 E N -2.307 117.916 120.200 0.038 0.000 2.660 343 E HA -0.307 4.043 4.350 0.000 0.000 0.260 343 E C 1.051 177.678 176.600 0.045 0.000 1.122 343 E CA 1.759 58.178 56.400 0.033 0.000 0.755 343 E CB -2.066 27.650 29.700 0.026 0.000 1.345 343 E HN 1.683 nan 8.360 nan 0.000 0.421 344 G N -0.988 107.849 108.800 0.062 0.000 2.218 344 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 344 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 344 G C 0.940 175.889 174.900 0.082 0.000 0.994 344 G CA 0.335 45.482 45.100 0.079 0.000 0.637 344 G HN 0.179 nan 8.290 nan 0.000 0.505 345 Q N 0.572 120.414 119.800 0.070 0.000 2.020 345 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 345 Q C 1.675 177.726 176.000 0.085 0.000 0.982 345 Q CA 1.937 57.779 55.803 0.065 0.000 0.838 345 Q CB -0.504 28.266 28.738 0.052 0.000 0.899 345 Q HN 0.862 nan 8.270 nan 0.000 0.423 346 G N -1.164 107.697 108.800 0.102 0.000 3.013 346 G HA2 0.523 4.483 3.960 0.000 0.000 0.278 346 G HA3 0.523 4.483 3.960 0.000 0.000 0.278 346 G C -1.687 173.344 174.900 0.218 0.000 1.353 346 G CA -0.546 44.636 45.100 0.136 0.000 1.043 346 G HN 0.108 nan 8.290 nan 0.000 0.523 347 F N 0.468 120.454 119.950 0.061 0.000 2.671 347 F HA 0.595 5.122 4.527 0.000 0.000 0.332 347 F C -0.471 175.387 175.800 0.097 0.000 1.189 347 F CA -1.047 57.002 58.000 0.082 0.000 0.988 347 F CB 1.963 41.007 39.000 0.073 0.000 1.258 347 F HN 0.433 nan 8.300 nan 0.000 0.471 348 M N 6.854 126.298 119.600 -0.260 0.000 2.157 348 M HA 0.356 4.836 4.480 0.000 0.000 0.354 348 M C -0.199 175.989 176.300 -0.185 0.000 1.170 348 M CA -0.371 54.879 55.300 -0.083 0.000 1.060 348 M CB 1.149 33.790 32.600 0.068 0.000 1.615 348 M HN 0.789 nan 8.290 nan 0.000 0.460 349 T N 1.389 116.003 114.554 0.100 0.000 2.898 349 T HA 0.221 4.571 4.350 0.000 0.000 0.301 349 T C 0.939 175.699 174.700 0.101 0.000 1.049 349 T CA -0.501 61.687 62.100 0.147 0.000 1.095 349 T CB 1.201 70.231 68.868 0.270 0.000 0.976 349 T HN 0.945 nan 8.240 nan 0.000 0.539 350 R N 0.621 121.042 120.500 -0.133 0.000 2.073 350 R HA -0.118 4.223 4.340 0.000 0.000 0.234 350 R C 2.151 178.395 176.300 -0.094 0.000 1.134 350 R CA 1.422 57.296 56.100 -0.378 0.000 0.952 350 R CB -0.231 29.531 30.300 -0.896 0.000 0.850 350 R HN 0.744 nan 8.270 nan 0.000 0.433 351 E N 0.199 120.392 120.200 -0.012 0.000 2.085 351 E HA -0.226 4.124 4.350 0.000 0.000 0.194 351 E C 1.675 178.354 176.600 0.131 0.000 0.994 351 E CA 1.147 57.581 56.400 0.056 0.000 0.801 351 E CB -0.458 29.294 29.700 0.087 0.000 0.743 351 E HN 0.312 nan 8.360 nan 0.000 0.453 352 F N 1.507 121.493 119.950 0.060 0.000 2.046 352 F HA -0.192 4.335 4.527 0.000 0.000 0.297 352 F C 2.252 178.103 175.800 0.084 0.000 1.123 352 F CA 1.371 59.418 58.000 0.078 0.000 1.199 352 F CB -0.622 38.433 39.000 0.092 0.000 0.972 352 F HN -0.072 nan 8.300 nan 0.000 0.474 353 L N 0.249 121.452 121.223 -0.034 0.000 2.187 353 L HA -0.241 4.099 4.340 0.000 0.000 0.213 353 L C 2.405 179.244 176.870 -0.051 0.000 1.100 353 L CA 1.685 56.473 54.840 -0.086 0.000 0.765 353 L CB -0.711 41.404 42.059 0.093 0.000 0.904 353 L HN 0.162 nan 8.230 nan 0.000 0.437 354 K N 0.008 120.396 120.400 -0.019 0.000 2.504 354 K HA -0.075 4.246 4.320 0.000 0.000 0.195 354 K C 1.677 178.271 176.600 -0.009 0.000 1.036 354 K CA 1.031 57.319 56.287 0.002 0.000 0.984 354 K CB 0.162 32.663 32.500 0.001 0.000 0.788 354 K HN 0.334 nan 8.250 nan 0.000 0.488 355 S N -0.357 115.306 115.700 -0.062 0.000 2.554 355 S HA 0.219 4.689 4.470 0.000 0.000 0.226 355 S C 0.502 175.058 174.600 -0.074 0.000 0.980 355 S CA -0.716 57.453 58.200 -0.052 0.000 0.939 355 S CB -0.103 63.079 63.200 -0.030 0.000 0.832 355 S HN 0.069 nan 8.310 nan 0.000 0.486 356 L N 1.917 123.095 121.223 -0.075 0.000 2.472 356 L HA 0.356 4.697 4.340 0.000 0.000 0.260 356 L C 1.125 178.036 176.870 0.067 0.000 1.209 356 L CA -0.777 54.051 54.840 -0.020 0.000 0.817 356 L CB 0.320 42.413 42.059 0.056 0.000 1.106 356 L HN 0.260 nan 8.230 nan 0.000 0.479 357 R N 1.389 121.948 120.500 0.099 0.000 2.585 357 R HA -0.051 4.289 4.340 0.000 0.000 0.275 357 R C 0.880 177.254 176.300 0.122 0.000 1.018 357 R CA 0.165 56.333 56.100 0.114 0.000 1.072 357 R CB 0.403 30.778 30.300 0.126 0.000 0.953 357 R HN 0.583 nan 8.270 nan 0.000 0.419 358 K N 2.982 123.410 120.400 0.047 0.000 2.316 358 K HA -0.317 4.003 4.320 0.000 0.000 0.197 358 K C -1.055 175.512 176.600 -0.056 0.000 0.736 358 K CA 2.719 59.003 56.287 -0.005 0.000 1.105 358 K CB -1.903 30.580 32.500 -0.028 0.000 1.063 358 K HN 0.572 nan 8.250 nan 0.000 0.624 359 P HA -0.119 nan 4.420 nan 0.000 0.213 359 P C 1.319 178.438 177.300 -0.302 0.000 1.170 359 P CA 1.508 64.388 63.100 -0.367 0.000 0.893 359 P CB -0.115 31.148 31.700 -0.729 0.000 0.784 360 F N -0.077 119.844 119.950 -0.048 0.000 2.250 360 F HA -0.066 4.461 4.527 0.000 0.000 0.301 360 F C 2.464 178.400 175.800 0.226 0.000 1.077 360 F CA 1.530 59.572 58.000 0.071 0.000 1.348 360 F CB -1.869 37.113 39.000 -0.030 0.000 1.040 360 F HN -0.045 nan 8.300 nan 0.000 0.509 361 G N -0.270 108.674 108.800 0.240 0.000 2.479 361 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 361 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 361 G C 0.710 175.692 174.900 0.138 0.000 1.115 361 G CA 1.154 46.347 45.100 0.155 0.000 0.757 361 G HN 0.483 nan 8.290 nan 0.000 0.560 362 D N -0.466 120.023 120.400 0.149 0.000 2.980 362 D HA 0.142 4.782 4.640 0.000 0.000 0.333 362 D C 0.785 177.200 176.300 0.192 0.000 1.356 362 D CA -0.810 53.262 54.000 0.119 0.000 0.847 362 D CB -0.369 40.471 40.800 0.066 0.000 1.122 362 D HN 0.389 nan 8.370 nan 0.000 0.475 363 F N -0.678 119.362 119.950 0.149 0.000 2.717 363 F HA 0.346 4.874 4.527 0.000 0.000 0.295 363 F C 1.313 177.233 175.800 0.200 0.000 1.117 363 F CA -0.063 58.069 58.000 0.220 0.000 1.361 363 F CB 0.305 39.528 39.000 0.373 0.000 1.112 363 F HN -0.167 nan 8.300 nan 0.000 0.594 364 M N 0.110 119.391 119.600 -0.532 0.000 2.421 364 M HA 0.146 4.626 4.480 0.000 0.000 0.258 364 M C 1.677 177.931 176.300 -0.075 0.000 1.122 364 M CA 0.384 55.378 55.300 -0.511 0.000 1.078 364 M CB -0.459 31.768 32.600 -0.622 0.000 1.380 364 M HN 0.102 nan 8.290 nan 0.000 0.499 365 E N 0.975 121.206 120.200 0.051 0.000 2.058 365 E HA -0.148 4.202 4.350 0.000 0.000 0.194 365 E C -0.697 175.971 176.600 0.113 0.000 0.997 365 E CA 1.621 58.110 56.400 0.148 0.000 0.801 365 E CB -1.567 28.187 29.700 0.091 0.000 0.746 365 E HN 0.285 nan 8.360 nan 0.000 0.450 366 P HA -0.139 nan 4.420 nan 0.000 0.218 366 P C 1.031 178.343 177.300 0.019 0.000 1.148 366 P CA 1.586 64.702 63.100 0.027 0.000 0.822 366 P CB 0.081 31.773 31.700 -0.013 0.000 0.784 367 K N -1.708 118.650 120.400 -0.070 0.000 2.103 367 K HA -0.036 4.284 4.320 0.000 0.000 0.204 367 K C 1.699 178.297 176.600 -0.004 0.000 1.052 367 K CA 1.284 57.505 56.287 -0.110 0.000 0.945 367 K CB -1.026 31.298 32.500 -0.292 0.000 0.722 367 K HN 0.100 nan 8.250 nan 0.000 0.443 368 F N 1.558 121.525 119.950 0.028 0.000 2.206 368 F HA -0.073 4.454 4.527 0.001 0.000 0.298 368 F C 1.956 177.782 175.800 0.044 0.000 1.090 368 F CA 1.174 59.193 58.000 0.031 0.000 1.323 368 F CB -0.255 38.747 39.000 0.003 0.000 1.028 368 F HN 0.096 nan 8.300 nan 0.000 0.492 369 E N -0.416 119.927 120.200 0.240 0.000 2.038 369 E HA -0.264 4.086 4.350 0.000 0.000 0.195 369 E C 2.096 178.783 176.600 0.145 0.000 1.000 369 E CA 1.664 58.159 56.400 0.158 0.000 0.803 369 E CB -0.563 29.214 29.700 0.128 0.000 0.750 369 E HN 0.397 nan 8.360 nan 0.000 0.448 370 F N 1.767 121.743 119.950 0.042 0.000 2.069 370 F HA -0.227 4.300 4.527 0.000 0.000 0.298 370 F C 2.227 178.080 175.800 0.089 0.000 1.113 370 F CA 1.638 59.662 58.000 0.040 0.000 1.214 370 F CB -0.541 38.442 39.000 -0.028 0.000 0.978 370 F HN -0.047 nan 8.300 nan 0.000 0.474 371 A N 0.243 122.984 122.820 -0.133 0.000 1.908 371 A HA -0.156 4.165 4.320 0.000 0.000 0.218 371 A C 2.337 179.870 177.584 -0.085 0.000 1.181 371 A CA 2.138 54.071 52.037 -0.174 0.000 0.627 371 A CB -1.511 17.509 19.000 0.033 0.000 0.818 371 A HN 0.338 nan 8.150 nan 0.000 0.445 372 V N 1.198 121.116 119.914 0.006 0.000 2.332 372 V HA -0.332 3.788 4.120 0.000 0.000 0.248 372 V C 2.560 178.630 176.094 -0.039 0.000 1.055 372 V CA 2.557 64.869 62.300 0.020 0.000 1.038 372 V CB -0.778 31.075 31.823 0.050 0.000 0.651 372 V HN 0.860 nan 8.190 nan 0.000 0.450 373 K N -0.872 119.479 120.400 -0.082 0.000 2.243 373 K HA -0.060 4.260 4.320 0.000 0.000 0.201 373 K C 2.173 178.680 176.600 -0.156 0.000 1.051 373 K CA 1.182 57.411 56.287 -0.097 0.000 0.970 373 K CB -0.415 32.049 32.500 -0.060 0.000 0.755 373 K HN 0.382 nan 8.250 nan 0.000 0.465 374 F N 3.371 123.064 119.950 -0.429 0.000 2.186 374 F HA -0.030 4.497 4.527 0.000 0.000 0.299 374 F C 1.589 177.232 175.800 -0.261 0.000 1.090 374 F CA 1.214 58.946 58.000 -0.446 0.000 1.307 374 F CB -0.090 38.429 39.000 -0.803 0.000 1.019 374 F HN 0.005 nan 8.300 nan 0.000 0.489 375 N N 0.721 119.377 118.700 -0.073 0.000 2.459 375 N HA -0.069 4.671 4.740 0.000 0.000 0.181 375 N C 1.923 177.357 175.510 -0.126 0.000 1.046 375 N CA 0.986 53.996 53.050 -0.067 0.000 0.904 375 N CB -0.499 38.003 38.487 0.025 0.000 0.964 375 N HN 0.402 nan 8.380 nan 0.000 0.444 376 A N 1.164 123.900 122.820 -0.140 0.000 2.015 376 A HA -0.018 4.303 4.320 0.000 0.000 0.219 376 A C 2.189 179.671 177.584 -0.170 0.000 1.163 376 A CA 0.652 52.616 52.037 -0.121 0.000 0.646 376 A CB -0.546 18.394 19.000 -0.100 0.000 0.806 376 A HN 0.213 nan 8.150 nan 0.000 0.448 377 L N -0.987 120.068 121.223 -0.281 0.000 2.362 377 L HA -0.098 4.242 4.340 0.000 0.000 0.219 377 L C 0.326 177.013 176.870 -0.305 0.000 1.134 377 L CA 0.866 55.501 54.840 -0.341 0.000 0.807 377 L CB -0.790 40.951 42.059 -0.530 0.000 0.927 377 L HN 0.486 nan 8.230 nan 0.000 0.447 378 E N 0.416 120.479 120.200 -0.228 0.000 2.389 378 E HA -0.210 4.141 4.350 0.000 0.000 0.243 378 E C -0.284 176.264 176.600 -0.085 0.000 1.154 378 E CA -0.010 56.323 56.400 -0.112 0.000 0.723 378 E CB -1.713 27.967 29.700 -0.033 0.000 1.261 378 E HN 0.450 nan 8.360 nan 0.000 0.390 379 L N 0.968 122.072 121.223 -0.198 0.000 2.436 379 L HA 0.253 4.594 4.340 0.000 0.000 0.265 379 L C 0.992 177.873 176.870 0.019 0.000 1.168 379 L CA -0.124 54.639 54.840 -0.128 0.000 0.815 379 L CB 0.309 42.218 42.059 -0.250 0.000 1.109 379 L HN 0.161 nan 8.230 nan 0.000 0.462 380 D N -1.367 119.077 120.400 0.072 0.000 2.592 380 D HA 0.147 4.787 4.640 0.000 0.000 0.259 380 D C 0.279 176.596 176.300 0.028 0.000 1.144 380 D CA -0.629 53.403 54.000 0.053 0.000 1.080 380 D CB 0.618 41.434 40.800 0.028 0.000 1.225 380 D HN 0.350 nan 8.370 nan 0.000 0.619 381 D N -0.646 119.766 120.400 0.020 0.000 2.149 381 D HA -0.167 4.473 4.640 0.000 0.000 0.198 381 D C 1.974 178.153 176.300 -0.202 0.000 0.990 381 D CA 2.039 55.992 54.000 -0.080 0.000 0.839 381 D CB -0.217 40.654 40.800 0.119 0.000 0.948 381 D HN 0.490 nan 8.370 nan 0.000 0.460 382 S N 0.635 116.267 115.700 -0.114 0.000 2.406 382 S HA -0.117 4.354 4.470 0.000 0.000 0.228 382 S C 1.483 176.061 174.600 -0.038 0.000 1.020 382 S CA 0.755 58.879 58.200 -0.127 0.000 0.965 382 S CB 0.017 63.020 63.200 -0.329 0.000 0.798 382 S HN 0.076 nan 8.310 nan 0.000 0.488 383 D N 2.190 122.588 120.400 -0.004 0.000 2.103 383 D HA 0.046 4.686 4.640 0.000 0.000 0.199 383 D C 2.062 178.428 176.300 0.110 0.000 0.978 383 D CA 0.964 55.003 54.000 0.065 0.000 0.829 383 D CB -0.438 40.405 40.800 0.071 0.000 0.981 383 D HN 0.362 nan 8.370 nan 0.000 0.464 384 L N 1.037 122.306 121.223 0.077 0.000 2.079 384 L HA -0.163 4.178 4.340 0.000 0.000 0.210 384 L C 2.602 179.571 176.870 0.166 0.000 1.081 384 L CA 1.004 55.958 54.840 0.191 0.000 0.752 384 L CB -0.466 41.700 42.059 0.178 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.498 123.268 122.820 -0.083 0.000 1.908 385 A HA -0.182 4.139 4.320 0.000 0.000 0.218 385 A C 2.188 179.950 177.584 0.296 0.000 1.181 385 A CA 1.672 53.745 52.037 0.061 0.000 0.627 385 A CB -0.596 18.383 19.000 -0.035 0.000 0.818 385 A HN 0.399 nan 8.150 nan 0.000 0.445 386 I N -2.158 118.561 120.570 0.247 0.000 2.286 386 I HA -0.132 4.038 4.170 0.000 0.000 0.245 386 I C 2.329 178.632 176.117 0.309 0.000 1.104 386 I CA 1.148 62.609 61.300 0.269 0.000 1.397 386 I CB -0.416 37.718 38.000 0.223 0.000 1.072 386 I HN 0.385 nan 8.210 nan 0.000 0.417 387 F N 2.106 122.161 119.950 0.176 0.000 2.126 387 F HA -0.237 4.291 4.527 0.000 0.000 0.299 387 F C 2.166 178.074 175.800 0.179 0.000 1.096 387 F CA 1.569 59.676 58.000 0.178 0.000 1.255 387 F CB -0.333 38.781 39.000 0.190 0.000 0.997 387 F HN -0.104 nan 8.300 nan 0.000 0.479 388 I N 0.807 121.414 120.570 0.061 0.000 2.286 388 I HA -0.238 3.933 4.170 0.000 0.000 0.248 388 I C 2.674 178.827 176.117 0.059 0.000 1.115 388 I CA 1.505 62.778 61.300 -0.045 0.000 1.392 388 I CB -1.360 36.693 38.000 0.087 0.000 1.065 388 I HN 0.229 nan 8.210 nan 0.000 0.418 389 A N -0.326 122.622 122.820 0.214 0.000 1.898 389 A HA -0.141 4.179 4.320 0.000 0.000 0.216 389 A C 2.473 180.094 177.584 0.061 0.000 1.181 389 A CA 1.790 53.920 52.037 0.155 0.000 0.620 389 A CB -1.085 18.015 19.000 0.166 0.000 0.819 389 A HN 0.225 nan 8.150 nan 0.000 0.442 390 V N 0.450 120.399 119.914 0.057 0.000 2.287 390 V HA -0.315 3.805 4.120 0.000 0.000 0.248 390 V C 2.433 178.503 176.094 -0.040 0.000 1.053 390 V CA 2.163 64.488 62.300 0.041 0.000 1.027 390 V CB -0.714 31.172 31.823 0.105 0.000 0.646 390 V HN 0.585 nan 8.190 nan 0.000 0.447 391 I N -0.472 119.989 120.570 -0.181 0.000 2.163 391 I HA -0.294 3.876 4.170 0.000 0.000 0.243 391 I C 2.294 178.384 176.117 -0.044 0.000 1.085 391 I CA 1.934 63.128 61.300 -0.177 0.000 1.347 391 I CB -0.359 37.458 38.000 -0.305 0.000 1.044 391 I HN 0.261 nan 8.210 nan 0.000 0.408 392 I N 0.304 120.862 120.570 -0.021 0.000 2.179 392 I HA -0.247 3.923 4.170 0.000 0.000 0.242 392 I C 1.233 177.404 176.117 0.090 0.000 1.088 392 I CA 0.938 62.255 61.300 0.027 0.000 1.357 392 I CB -0.229 37.751 38.000 -0.034 0.000 1.051 392 I HN 0.154 nan 8.210 nan 0.000 0.409 393 L N 2.092 123.367 121.223 0.087 0.000 2.803 393 L HA 0.103 4.443 4.340 0.000 0.000 0.241 393 L C 0.132 177.052 176.870 0.083 0.000 1.404 393 L CA 0.649 55.557 54.840 0.115 0.000 1.211 393 L CB -1.455 40.672 42.059 0.114 0.000 1.585 393 L HN 0.087 nan 8.230 nan 0.000 0.430 394 S N 0.232 115.977 115.700 0.075 0.000 2.411 394 S HA 0.321 4.791 4.470 0.000 0.000 0.294 394 S C 1.381 176.008 174.600 0.046 0.000 1.115 394 S CA -0.415 57.817 58.200 0.054 0.000 1.071 394 S CB 1.491 64.719 63.200 0.046 0.000 0.967 394 S HN 0.612 nan 8.310 nan 0.000 0.488 395 G N 1.803 110.626 108.800 0.037 0.000 2.848 395 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 395 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 395 G C 0.803 175.708 174.900 0.008 0.000 1.152 395 G CA 0.004 45.120 45.100 0.026 0.000 0.789 395 G HN 0.787 nan 8.290 nan 0.000 0.531 396 D N -0.251 120.149 120.400 0.001 0.000 2.349 396 D HA 0.033 4.673 4.640 0.000 0.000 0.214 396 D C 0.492 176.756 176.300 -0.060 0.000 1.063 396 D CA -0.400 53.588 54.000 -0.020 0.000 0.847 396 D CB 0.339 41.131 40.800 -0.014 0.000 0.933 396 D HN -0.051 nan 8.370 nan 0.000 0.513 397 R N 1.731 122.188 120.500 -0.071 0.000 2.543 397 R HA 0.309 4.650 4.340 0.000 0.000 0.277 397 R C -2.340 173.848 176.300 -0.186 0.000 1.074 397 R CA -1.911 54.071 56.100 -0.197 0.000 1.076 397 R CB -0.610 29.626 30.300 -0.107 0.000 0.993 397 R HN 0.077 nan 8.270 nan 0.000 0.459 398 P HA 0.100 nan 4.420 nan 0.000 0.267 398 P C 0.364 177.655 177.300 -0.015 0.000 1.205 398 P CA 0.482 63.500 63.100 -0.137 0.000 0.765 398 P CB 0.611 32.223 31.700 -0.147 0.000 0.828 399 G N 2.193 110.999 108.800 0.011 0.000 2.137 399 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 399 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 399 G C -0.175 174.745 174.900 0.034 0.000 1.002 399 G CA -0.550 44.572 45.100 0.037 0.000 0.702 399 G HN 0.434 nan 8.290 nan 0.000 0.515 400 L N 0.196 121.431 121.223 0.019 0.000 2.349 400 L HA 0.400 4.740 4.340 0.000 0.000 0.275 400 L C 2.080 178.955 176.870 0.007 0.000 1.115 400 L CA -0.891 53.958 54.840 0.016 0.000 0.820 400 L CB 0.858 42.924 42.059 0.012 0.000 1.135 400 L HN 0.088 nan 8.230 nan 0.000 0.445 401 L N 2.329 123.553 121.223 0.002 0.000 1.982 401 L HA -0.063 4.277 4.340 0.000 0.000 0.206 401 L C 0.802 177.669 176.870 -0.005 0.000 1.078 401 L CA 0.926 55.764 54.840 -0.003 0.000 0.749 401 L CB -0.268 41.785 42.059 -0.009 0.000 0.894 401 L HN 0.757 nan 8.230 nan 0.000 0.436 402 N N -0.328 118.367 118.700 -0.009 0.000 2.558 402 N HA 0.136 4.876 4.740 0.000 0.000 0.242 402 N C 0.298 175.805 175.510 -0.005 0.000 0.979 402 N CA -0.207 52.838 53.050 -0.008 0.000 0.931 402 N CB 2.060 40.539 38.487 -0.014 0.000 1.122 402 N HN -0.125 nan 8.380 nan 0.000 0.508 403 V N 1.754 121.668 119.914 0.001 0.000 2.548 403 V HA -0.197 3.923 4.120 0.000 0.000 0.249 403 V C 2.474 178.574 176.094 0.010 0.000 1.055 403 V CA 1.426 63.730 62.300 0.007 0.000 1.065 403 V CB -0.528 31.299 31.823 0.007 0.000 0.681 403 V HN 0.548 nan 8.190 nan 0.000 0.462 404 K N 1.272 121.677 120.400 0.008 0.000 2.020 404 K HA -0.171 4.149 4.320 0.000 0.000 0.212 404 K C -0.238 176.369 176.600 0.013 0.000 1.050 404 K CA 2.220 58.514 56.287 0.010 0.000 0.929 404 K CB -1.637 30.867 32.500 0.007 0.000 0.714 404 K HN 0.349 nan 8.250 nan 0.000 0.443 405 P HA -0.086 nan 4.420 nan 0.000 0.218 405 P C 1.078 178.389 177.300 0.019 0.000 1.149 405 P CA 1.259 64.363 63.100 0.007 0.000 0.817 405 P CB 0.022 31.717 31.700 -0.007 0.000 0.785 406 I N -0.428 120.155 120.570 0.021 0.000 2.252 406 I HA -0.209 3.961 4.170 0.000 0.000 0.245 406 I C 2.173 178.319 176.117 0.049 0.000 1.102 406 I CA 1.494 62.819 61.300 0.040 0.000 1.385 406 I CB -0.660 37.363 38.000 0.039 0.000 1.064 406 I HN 0.003 nan 8.210 nan 0.000 0.414 407 E N 0.887 121.110 120.200 0.039 0.000 2.106 407 E HA -0.210 4.140 4.350 0.000 0.000 0.192 407 E C 1.642 178.270 176.600 0.046 0.000 0.984 407 E CA 1.221 57.646 56.400 0.042 0.000 0.806 407 E CB -0.113 29.607 29.700 0.033 0.000 0.750 407 E HN 0.490 nan 8.360 nan 0.000 0.458 408 D N 0.797 121.221 120.400 0.039 0.000 2.144 408 D HA -0.120 4.520 4.640 0.000 0.000 0.200 408 D C 2.043 178.372 176.300 0.048 0.000 0.978 408 D CA 0.865 54.888 54.000 0.039 0.000 0.833 408 D CB -0.088 40.730 40.800 0.029 0.000 0.961 408 D HN 0.233 nan 8.370 nan 0.000 0.470 409 I N 0.690 121.292 120.570 0.053 0.000 2.233 409 I HA -0.223 3.947 4.170 0.000 0.000 0.243 409 I C 2.642 178.805 176.117 0.077 0.000 1.093 409 I CA 0.806 62.145 61.300 0.065 0.000 1.380 409 I CB -0.287 37.759 38.000 0.076 0.000 1.067 409 I HN -0.057 nan 8.210 nan 0.000 0.413 410 Q N 0.695 120.543 119.800 0.080 0.000 2.226 410 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 410 Q C 1.888 177.948 176.000 0.100 0.000 0.975 410 Q CA 1.639 57.496 55.803 0.091 0.000 0.866 410 Q CB -0.082 28.706 28.738 0.083 0.000 0.915 410 Q HN 0.450 nan 8.270 nan 0.000 0.440 411 D N 0.134 120.585 120.400 0.085 0.000 2.097 411 D HA -0.175 4.465 4.640 0.000 0.000 0.195 411 D C 1.363 177.716 176.300 0.089 0.000 0.989 411 D CA 1.048 55.101 54.000 0.087 0.000 0.827 411 D CB 0.008 40.848 40.800 0.066 0.000 0.966 411 D HN 0.296 nan 8.370 nan 0.000 0.456 412 N N 0.467 119.213 118.700 0.076 0.000 2.142 412 N HA -0.090 4.650 4.740 0.000 0.000 0.186 412 N C 2.254 177.817 175.510 0.090 0.000 1.023 412 N CA 0.379 53.471 53.050 0.070 0.000 0.852 412 N CB -0.357 38.164 38.487 0.058 0.000 0.998 412 N HN 0.328 nan 8.380 nan 0.000 0.424 413 L N 0.881 122.168 121.223 0.107 0.000 2.042 413 L HA -0.130 4.211 4.340 0.000 0.000 0.210 413 L C 2.297 179.268 176.870 0.169 0.000 1.076 413 L CA 0.899 55.819 54.840 0.132 0.000 0.749 413 L CB -0.480 41.658 42.059 0.132 0.000 0.893 413 L HN 0.106 nan 8.230 nan 0.000 0.432 414 L N -0.909 120.428 121.223 0.189 0.000 2.056 414 L HA -0.221 4.120 4.340 0.000 0.000 0.207 414 L C 2.711 179.697 176.870 0.193 0.000 1.078 414 L CA 1.231 56.245 54.840 0.290 0.000 0.749 414 L CB -0.463 41.780 42.059 0.307 0.000 0.901 414 L HN 0.318 nan 8.230 nan 0.000 0.433 415 Q N -0.323 119.538 119.800 0.102 0.000 2.084 415 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 415 Q C 2.462 178.454 176.000 -0.013 0.000 0.978 415 Q CA 1.566 57.376 55.803 0.012 0.000 0.844 415 Q CB -0.267 28.484 28.738 0.022 0.000 0.898 415 Q HN 0.565 nan 8.270 nan 0.000 0.426 416 A N 0.877 123.722 122.820 0.042 0.000 1.902 416 A HA -0.181 4.140 4.320 0.000 0.000 0.217 416 A C 2.047 179.658 177.584 0.045 0.000 1.181 416 A CA 1.180 53.244 52.037 0.045 0.000 0.623 416 A CB -0.622 18.426 19.000 0.081 0.000 0.818 416 A HN 0.345 nan 8.150 nan 0.000 0.443 417 L N 0.176 121.461 121.223 0.103 0.000 2.017 417 L HA -0.158 4.182 4.340 0.000 0.000 0.208 417 L C 2.318 179.185 176.870 -0.004 0.000 1.073 417 L CA 2.779 57.710 54.840 0.152 0.000 0.745 417 L CB -0.723 41.548 42.059 0.354 0.000 0.894 417 L HN 0.621 nan 8.230 nan 0.000 0.432 418 E N -0.823 119.202 120.200 -0.292 0.000 2.058 418 E HA -0.286 4.065 4.350 0.000 0.000 0.194 418 E C 2.202 178.610 176.600 -0.320 0.000 0.997 418 E CA 1.676 57.627 56.400 -0.747 0.000 0.801 418 E CB -0.313 28.679 29.700 -1.180 0.000 0.746 418 E HN 0.426 nan 8.360 nan 0.000 0.450 419 L N 1.251 122.362 121.223 -0.187 0.000 2.083 419 L HA -0.194 4.146 4.340 0.000 0.000 0.209 419 L C 2.439 179.273 176.870 -0.061 0.000 1.083 419 L CA 2.059 56.836 54.840 -0.104 0.000 0.752 419 L CB -0.781 41.240 42.059 -0.064 0.000 0.899 419 L HN 0.200 nan 8.230 nan 0.000 0.433 420 Q N -0.343 119.438 119.800 -0.032 0.000 2.050 420 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 420 Q C 2.103 178.122 176.000 0.031 0.000 0.980 420 Q CA 2.257 58.062 55.803 0.003 0.000 0.840 420 Q CB -0.531 28.229 28.738 0.037 0.000 0.898 420 Q HN 0.616 nan 8.270 nan 0.000 0.424 421 L N -0.040 121.211 121.223 0.047 0.000 2.046 421 L HA -0.178 4.162 4.340 0.000 0.000 0.208 421 L C 2.451 179.372 176.870 0.085 0.000 1.077 421 L CA 1.560 56.474 54.840 0.124 0.000 0.747 421 L CB -0.492 41.612 42.059 0.075 0.000 0.896 421 L HN 0.201 nan 8.230 nan 0.000 0.432 422 K N 0.295 120.692 120.400 -0.005 0.000 2.032 422 K HA -0.161 4.160 4.320 0.000 0.000 0.209 422 K C 2.085 178.675 176.600 -0.017 0.000 1.048 422 K CA 1.284 57.561 56.287 -0.017 0.000 0.927 422 K CB -0.229 32.238 32.500 -0.055 0.000 0.712 422 K HN 0.253 nan 8.250 nan 0.000 0.441 423 L N 0.408 121.612 121.223 -0.031 0.000 2.179 423 L HA -0.109 4.231 4.340 0.000 0.000 0.208 423 L C 1.984 178.804 176.870 -0.083 0.000 1.096 423 L CA 0.802 55.613 54.840 -0.049 0.000 0.779 423 L CB -0.225 41.804 42.059 -0.050 0.000 0.922 423 L HN 0.186 nan 8.230 nan 0.000 0.443 424 N N -1.457 117.183 118.700 -0.099 0.000 2.392 424 N HA -0.047 4.694 4.740 0.000 0.000 0.177 424 N C 0.245 175.429 175.510 -0.544 0.000 1.066 424 N CA 0.545 53.432 53.050 -0.271 0.000 0.895 424 N CB 0.438 38.783 38.487 -0.236 0.000 0.988 424 N HN 0.220 nan 8.380 nan 0.000 0.457 425 H N -1.159 117.883 119.070 -0.046 0.000 2.439 425 H HA 0.241 4.797 4.556 0.000 0.000 0.228 425 H C -1.976 173.330 175.328 -0.037 0.000 1.423 425 H CA -1.163 54.858 56.048 -0.044 0.000 1.386 425 H CB 1.509 31.242 29.762 -0.048 0.000 1.641 425 H HN 0.176 nan 8.280 nan 0.000 0.508 426 P HA -0.154 nan 4.420 nan 0.000 0.216 426 P C 0.949 178.258 177.300 0.014 0.000 1.153 426 P CA 1.357 64.460 63.100 0.005 0.000 0.858 426 P CB 0.514 32.203 31.700 -0.019 0.000 0.789 427 E N -1.383 118.828 120.200 0.018 0.000 2.479 427 E HA 0.089 4.439 4.350 0.000 0.000 0.193 427 E C 0.335 176.945 176.600 0.018 0.000 1.049 427 E CA 0.040 56.448 56.400 0.013 0.000 0.870 427 E CB -0.288 29.415 29.700 0.005 0.000 0.944 427 E HN -0.019 nan 8.360 nan 0.000 0.492 428 S N 0.609 116.330 115.700 0.035 0.000 2.448 428 S HA 0.190 4.661 4.470 0.000 0.000 0.279 428 S C -0.023 174.579 174.600 0.004 0.000 1.195 428 S CA -0.495 57.713 58.200 0.013 0.000 1.051 428 S CB 0.475 63.680 63.200 0.009 0.000 0.948 428 S HN 0.100 nan 8.310 nan 0.000 0.493 429 S N 4.260 119.957 115.700 -0.006 0.000 2.481 429 S HA 0.145 4.615 4.470 0.000 0.000 0.276 429 S C 0.348 174.948 174.600 -0.001 0.000 1.247 429 S CA -0.116 58.083 58.200 -0.001 0.000 1.053 429 S CB -0.043 63.155 63.200 -0.003 0.000 0.925 429 S HN 0.832 nan 8.310 nan 0.000 0.491 430 Q N 2.017 121.829 119.800 0.021 0.000 2.435 430 Q HA -0.208 4.132 4.340 0.000 0.000 0.286 430 Q C 0.621 176.636 176.000 0.025 0.000 1.229 430 Q CA 0.548 56.374 55.803 0.038 0.000 0.884 430 Q CB -1.950 26.802 28.738 0.023 0.000 1.245 430 Q HN 0.811 nan 8.270 nan 0.000 0.488 431 L N -0.716 120.515 121.223 0.012 0.000 2.042 431 L HA -0.138 4.202 4.340 0.000 0.000 0.210 431 L C 1.819 178.698 176.870 0.015 0.000 1.076 431 L CA 2.284 57.097 54.840 -0.045 0.000 0.749 431 L CB -0.572 41.429 42.059 -0.097 0.000 0.893 431 L HN 0.382 nan 8.230 nan 0.000 0.432 432 F N 0.502 120.407 119.950 -0.075 0.000 2.065 432 F HA -0.265 4.263 4.527 0.001 0.000 0.298 432 F C 2.348 178.132 175.800 -0.026 0.000 1.112 432 F CA 1.794 59.769 58.000 -0.043 0.000 1.212 432 F CB -1.008 37.988 39.000 -0.007 0.000 0.975 432 F HN 0.171 nan 8.300 nan 0.000 0.476 433 A N 0.021 122.826 122.820 -0.025 0.000 1.902 433 A HA -0.196 4.124 4.320 0.000 0.000 0.217 433 A C 2.266 179.784 177.584 -0.109 0.000 1.181 433 A CA 1.846 53.807 52.037 -0.128 0.000 0.623 433 A CB -0.674 18.313 19.000 -0.023 0.000 0.818 433 A HN 0.484 nan 8.150 nan 0.000 0.443 434 K N -0.838 119.516 120.400 -0.078 0.000 2.026 434 K HA -0.114 4.207 4.320 0.000 0.000 0.208 434 K C 1.944 178.477 176.600 -0.112 0.000 1.048 434 K CA 1.360 57.596 56.287 -0.084 0.000 0.929 434 K CB -0.420 32.024 32.500 -0.094 0.000 0.713 434 K HN 0.383 nan 8.250 nan 0.000 0.439 435 L N 1.736 122.852 121.223 -0.179 0.000 1.989 435 L HA -0.157 4.183 4.340 0.000 0.000 0.211 435 L C 1.898 178.698 176.870 -0.118 0.000 1.071 435 L CA 1.596 56.277 54.840 -0.264 0.000 0.749 435 L CB -0.539 41.296 42.059 -0.373 0.000 0.890 435 L HN 0.143 nan 8.230 nan 0.000 0.431 436 L N -0.844 120.307 121.223 -0.120 0.000 2.127 436 L HA -0.266 4.075 4.340 0.000 0.000 0.211 436 L C 2.616 179.517 176.870 0.051 0.000 1.089 436 L CA 1.359 56.185 54.840 -0.023 0.000 0.757 436 L CB -0.603 41.316 42.059 -0.235 0.000 0.899 436 L HN 0.456 nan 8.230 nan 0.000 0.434 437 Q N -0.391 119.418 119.800 0.014 0.000 2.291 437 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 437 Q C 1.962 178.037 176.000 0.126 0.000 0.970 437 Q CA 0.728 56.560 55.803 0.049 0.000 0.876 437 Q CB 0.075 28.826 28.738 0.023 0.000 0.935 437 Q HN 0.330 nan 8.270 nan 0.000 0.455 438 K N 0.446 120.960 120.400 0.191 0.000 2.283 438 K HA -0.044 4.276 4.320 0.000 0.000 0.202 438 K C 1.754 178.568 176.600 0.357 0.000 1.048 438 K CA 0.891 57.388 56.287 0.350 0.000 0.948 438 K CB -0.101 32.709 32.500 0.517 0.000 0.742 438 K HN 0.366 nan 8.250 nan 0.000 0.458 439 M N 0.599 120.388 119.600 0.316 0.000 2.213 439 M HA -0.138 4.342 4.480 0.000 0.000 0.263 439 M C 2.115 178.488 176.300 0.122 0.000 1.062 439 M CA 1.969 57.407 55.300 0.229 0.000 1.105 439 M CB -0.794 31.916 32.600 0.184 0.000 1.385 439 M HN 0.188 nan 8.290 nan 0.000 0.417 440 T N -2.327 112.291 114.554 0.106 0.000 2.857 440 T HA -0.096 4.255 4.350 0.000 0.000 0.266 440 T C 1.094 175.824 174.700 0.049 0.000 1.048 440 T CA 1.578 63.711 62.100 0.055 0.000 1.139 440 T CB -0.499 68.396 68.868 0.044 0.000 0.874 440 T HN 0.273 nan 8.240 nan 0.000 0.455 441 D N 1.593 122.054 120.400 0.102 0.000 2.097 441 D HA 0.036 4.677 4.640 0.000 0.000 0.195 441 D C 2.099 178.349 176.300 -0.084 0.000 0.989 441 D CA 0.827 54.883 54.000 0.093 0.000 0.827 441 D CB -0.462 40.532 40.800 0.323 0.000 0.966 441 D HN 0.284 nan 8.370 nan 0.000 0.456 442 L N 0.160 121.309 121.223 -0.123 0.000 2.013 442 L HA -0.224 4.116 4.340 0.000 0.000 0.212 442 L C 2.486 179.310 176.870 -0.076 0.000 1.073 442 L CA 1.124 55.824 54.840 -0.234 0.000 0.753 442 L CB -0.323 41.681 42.059 -0.091 0.000 0.890 442 L HN -0.008 nan 8.230 nan 0.000 0.432 443 R N 0.179 120.675 120.500 -0.006 0.000 2.091 443 R HA -0.231 4.109 4.340 0.000 0.000 0.238 443 R C 2.235 178.519 176.300 -0.027 0.000 1.136 443 R CA 1.689 57.797 56.100 0.014 0.000 0.959 443 R CB -0.413 29.868 30.300 -0.032 0.000 0.856 443 R HN 0.249 nan 8.270 nan 0.000 0.437 444 Q N -0.057 119.713 119.800 -0.049 0.000 2.079 444 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 444 Q C 1.807 177.778 176.000 -0.049 0.000 0.974 444 Q CA 1.611 57.385 55.803 -0.048 0.000 0.840 444 Q CB -0.125 28.593 28.738 -0.032 0.000 0.898 444 Q HN 0.365 nan 8.270 nan 0.000 0.430 445 I N -0.255 120.246 120.570 -0.114 0.000 2.226 445 I HA -0.213 3.957 4.170 0.000 0.000 0.245 445 I C 2.135 178.201 176.117 -0.086 0.000 1.100 445 I CA 0.825 62.005 61.300 -0.198 0.000 1.374 445 I CB -1.286 36.424 38.000 -0.484 0.000 1.057 445 I HN 0.092 nan 8.210 nan 0.000 0.413 446 V N 1.358 121.301 119.914 0.050 0.000 2.223 446 V HA -0.295 3.825 4.120 0.000 0.000 0.244 446 V C 2.787 179.037 176.094 0.260 0.000 1.045 446 V CA 2.653 65.111 62.300 0.263 0.000 1.000 446 V CB -1.406 30.636 31.823 0.366 0.000 0.635 446 V HN 0.567 nan 8.190 nan 0.000 0.445 447 T N -1.220 113.457 114.554 0.205 0.000 2.685 447 T HA -0.349 4.001 4.350 0.000 0.000 0.268 447 T C 1.737 176.493 174.700 0.094 0.000 1.034 447 T CA 2.170 64.365 62.100 0.158 0.000 1.149 447 T CB -0.507 68.364 68.868 0.006 0.000 0.860 447 T HN 0.611 nan 8.240 nan 0.000 0.449 448 E N 0.351 120.589 120.200 0.063 0.000 2.051 448 E HA -0.256 4.095 4.350 0.000 0.000 0.192 448 E C 2.256 178.890 176.600 0.057 0.000 0.991 448 E CA 1.265 57.688 56.400 0.038 0.000 0.799 448 E CB -0.294 29.418 29.700 0.020 0.000 0.748 448 E HN 0.772 nan 8.360 nan 0.000 0.449 449 H N -0.214 118.871 119.070 0.025 0.000 2.387 449 H HA -0.113 4.443 4.556 0.000 0.000 0.299 449 H C 1.878 177.207 175.328 0.002 0.000 1.099 449 H CA 1.880 57.964 56.048 0.060 0.000 1.315 449 H CB -0.177 29.668 29.762 0.138 0.000 1.380 449 H HN 0.053 nan 8.280 nan 0.000 0.513 450 V N 0.564 120.465 119.914 -0.021 0.000 2.343 450 V HA -0.298 3.822 4.120 0.000 0.000 0.247 450 V C 2.330 178.322 176.094 -0.170 0.000 1.051 450 V CA 2.233 64.436 62.300 -0.162 0.000 1.036 450 V CB -0.565 31.265 31.823 0.011 0.000 0.654 450 V HN 0.539 nan 8.190 nan 0.000 0.451 451 Q N -0.788 118.958 119.800 -0.090 0.000 2.084 451 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 451 Q C 2.269 178.188 176.000 -0.136 0.000 0.978 451 Q CA 1.731 57.482 55.803 -0.087 0.000 0.844 451 Q CB -0.336 28.373 28.738 -0.047 0.000 0.898 451 Q HN 0.528 nan 8.270 nan 0.000 0.426 452 L N 0.622 121.744 121.223 -0.168 0.000 2.046 452 L HA -0.168 4.172 4.340 0.000 0.000 0.208 452 L C 1.900 178.611 176.870 -0.266 0.000 1.077 452 L CA 1.597 56.314 54.840 -0.204 0.000 0.747 452 L CB -0.383 41.566 42.059 -0.183 0.000 0.896 452 L HN 0.204 nan 8.230 nan 0.000 0.432 453 L N -1.038 119.991 121.223 -0.324 0.000 2.046 453 L HA -0.244 4.096 4.340 0.000 0.000 0.208 453 L C 2.618 179.363 176.870 -0.208 0.000 1.077 453 L CA 1.419 56.092 54.840 -0.278 0.000 0.747 453 L CB -0.648 41.184 42.059 -0.377 0.000 0.896 453 L HN 0.404 nan 8.230 nan 0.000 0.432 454 Q N -0.731 118.957 119.800 -0.186 0.000 2.224 454 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 454 Q C 2.328 178.254 176.000 -0.124 0.000 0.970 454 Q CA 1.142 56.867 55.803 -0.130 0.000 0.865 454 Q CB -0.075 28.603 28.738 -0.100 0.000 0.922 454 Q HN 0.384 nan 8.270 nan 0.000 0.445 455 V N 0.889 120.713 119.914 -0.149 0.000 2.323 455 V HA -0.217 3.904 4.120 0.000 0.000 0.244 455 V C 2.100 178.086 176.094 -0.181 0.000 1.041 455 V CA 1.349 63.560 62.300 -0.149 0.000 1.025 455 V CB -0.327 31.400 31.823 -0.159 0.000 0.656 455 V HN 0.336 nan 8.190 nan 0.000 0.451 456 I N 0.148 120.572 120.570 -0.244 0.000 2.286 456 I HA -0.281 3.889 4.170 0.000 0.000 0.248 456 I C 2.583 178.599 176.117 -0.168 0.000 1.115 456 I CA 1.768 62.894 61.300 -0.290 0.000 1.392 456 I CB -0.411 37.338 38.000 -0.419 0.000 1.065 456 I HN 0.312 nan 8.210 nan 0.000 0.418 457 K N 1.694 122.018 120.400 -0.127 0.000 2.057 457 K HA -0.189 4.131 4.320 0.000 0.000 0.207 457 K C 1.803 178.364 176.600 -0.065 0.000 1.049 457 K CA 1.511 57.752 56.287 -0.076 0.000 0.931 457 K CB 0.053 32.515 32.500 -0.064 0.000 0.714 457 K HN 0.254 nan 8.250 nan 0.000 0.440 458 K N -0.251 120.105 120.400 -0.075 0.000 2.426 458 K HA 0.004 4.324 4.320 0.000 0.000 0.193 458 K C 1.222 177.786 176.600 -0.061 0.000 1.028 458 K CA 1.153 57.404 56.287 -0.059 0.000 1.047 458 K CB 0.607 33.073 32.500 -0.056 0.000 0.821 458 K HN 0.348 nan 8.250 nan 0.000 0.513 459 T N -2.523 111.984 114.554 -0.079 0.000 3.004 459 T HA 0.173 4.523 4.350 0.000 0.000 0.266 459 T C 0.237 174.900 174.700 -0.061 0.000 0.986 459 T CA -0.427 61.630 62.100 -0.073 0.000 0.902 459 T CB 0.475 69.286 68.868 -0.095 0.000 1.118 459 T HN -0.194 nan 8.240 nan 0.000 0.522 460 E N 1.601 121.765 120.200 -0.059 0.000 2.227 460 E HA 0.596 4.946 4.350 0.000 0.000 0.268 460 E C -0.925 175.669 176.600 -0.011 0.000 0.907 460 E CA -0.453 55.932 56.400 -0.025 0.000 0.786 460 E CB 2.166 31.858 29.700 -0.013 0.000 1.191 460 E HN 0.151 nan 8.360 nan 0.000 0.411 461 T N 0.869 115.424 114.554 0.003 0.000 2.918 461 T HA 0.240 4.590 4.350 0.000 0.000 0.286 461 T C -0.529 174.176 174.700 0.009 0.000 1.026 461 T CA -0.635 61.467 62.100 0.002 0.000 1.031 461 T CB 0.629 69.497 68.868 -0.001 0.000 1.046 461 T HN 0.412 nan 8.240 nan 0.000 0.479 462 D N 1.060 121.464 120.400 0.007 0.000 2.723 462 D HA -0.142 4.498 4.640 0.000 0.000 0.236 462 D C -0.467 175.844 176.300 0.019 0.000 1.138 462 D CA 0.897 54.902 54.000 0.009 0.000 0.676 462 D CB -0.837 39.966 40.800 0.004 0.000 1.069 462 D HN 0.474 nan 8.370 nan 0.000 0.430 463 M N 0.104 119.721 119.600 0.028 0.000 2.464 463 M HA 0.303 4.783 4.480 0.000 0.000 0.308 463 M C -0.149 176.185 176.300 0.058 0.000 1.127 463 M CA -0.627 54.704 55.300 0.052 0.000 0.913 463 M CB 2.518 35.161 32.600 0.071 0.000 1.689 463 M HN 0.005 nan 8.290 nan 0.000 0.445 464 S N 2.638 118.383 115.700 0.075 0.000 2.647 464 S HA 0.601 5.072 4.470 0.000 0.000 0.300 464 S C -1.052 173.614 174.600 0.111 0.000 1.129 464 S CA -0.923 57.319 58.200 0.071 0.000 1.029 464 S CB 1.522 64.745 63.200 0.038 0.000 1.007 464 S HN 0.664 nan 8.310 nan 0.000 0.484 465 L N 4.555 125.852 121.223 0.122 0.000 2.416 465 L HA 0.334 4.674 4.340 0.000 0.000 0.272 465 L C 0.573 177.542 176.870 0.165 0.000 1.161 465 L CA 0.216 55.160 54.840 0.173 0.000 0.845 465 L CB 0.226 42.388 42.059 0.171 0.000 1.119 465 L HN 0.947 nan 8.230 nan 0.000 0.464 466 H N 6.434 125.578 119.070 0.123 0.000 2.972 466 H HA 0.045 4.601 4.556 0.000 0.000 0.343 466 H C -1.906 173.473 175.328 0.085 0.000 1.054 466 H CA -1.000 55.113 56.048 0.109 0.000 1.412 466 H CB 1.123 30.963 29.762 0.129 0.000 1.385 466 H HN 0.540 nan 8.280 nan 0.000 0.600 467 P HA -0.213 nan 4.420 nan 0.000 0.216 467 P C 1.726 179.133 177.300 0.177 0.000 1.154 467 P CA 0.940 64.045 63.100 0.008 0.000 0.865 467 P CB 0.191 31.816 31.700 -0.125 0.000 0.789 468 L N -1.101 120.379 121.223 0.428 0.000 2.093 468 L HA -0.112 4.228 4.340 0.000 0.000 0.208 468 L C 2.051 178.970 176.870 0.083 0.000 1.085 468 L CA 1.748 56.699 54.840 0.186 0.000 0.755 468 L CB -1.297 40.803 42.059 0.068 0.000 0.904 468 L HN -0.082 nan 8.230 nan 0.000 0.435 469 L N -1.269 120.040 121.223 0.143 0.000 2.156 469 L HA -0.167 4.173 4.340 0.000 0.000 0.208 469 L C 2.553 179.520 176.870 0.162 0.000 1.095 469 L CA 0.944 55.835 54.840 0.084 0.000 0.770 469 L CB -0.529 41.657 42.059 0.212 0.000 0.914 469 L HN 0.380 nan 8.230 nan 0.000 0.439 470 Q N -0.162 119.748 119.800 0.184 0.000 2.119 470 Q HA -0.246 4.094 4.340 0.000 0.000 0.201 470 Q C 2.053 178.105 176.000 0.087 0.000 0.972 470 Q CA 1.408 57.306 55.803 0.158 0.000 0.847 470 Q CB -0.029 28.772 28.738 0.105 0.000 0.903 470 Q HN 0.489 nan 8.270 nan 0.000 0.433 471 E N 0.757 120.984 120.200 0.044 0.000 2.051 471 E HA -0.185 4.165 4.350 0.000 0.000 0.192 471 E C 1.923 178.489 176.600 -0.057 0.000 0.991 471 E CA 0.874 57.272 56.400 -0.004 0.000 0.799 471 E CB 0.022 29.718 29.700 -0.007 0.000 0.748 471 E HN 0.314 nan 8.360 nan 0.000 0.449 472 I N -0.063 120.447 120.570 -0.101 0.000 2.202 472 I HA -0.261 3.910 4.170 0.000 0.000 0.242 472 I C 1.921 177.892 176.117 -0.244 0.000 1.091 472 I CA 1.006 62.177 61.300 -0.216 0.000 1.368 472 I CB -0.274 37.570 38.000 -0.260 0.000 1.058 472 I HN 0.183 nan 8.210 nan 0.000 0.410 473 Y N 1.169 121.409 120.300 -0.101 0.000 2.439 473 Y HA -0.058 4.492 4.550 0.001 0.000 0.292 473 Y C 1.408 177.241 175.900 -0.112 0.000 1.130 473 Y CA 0.199 58.222 58.100 -0.129 0.000 1.254 473 Y CB -0.530 37.886 38.460 -0.073 0.000 1.000 473 Y HN 0.071 nan 8.280 nan 0.000 0.554 474 K N 2.330 122.763 120.400 0.055 0.000 2.405 474 K HA -0.153 4.168 4.320 0.000 0.000 0.276 474 K C -0.558 176.032 176.600 -0.017 0.000 1.099 474 K CA 0.461 56.758 56.287 0.017 0.000 1.120 474 K CB -0.241 32.259 32.500 -0.000 0.000 0.877 474 K HN 0.336 nan 8.250 nan 0.000 0.472 475 D N 2.257 122.667 120.400 0.015 0.000 2.735 475 D HA -0.224 4.416 4.640 0.000 0.000 0.235 475 D C -0.556 175.757 176.300 0.022 0.000 1.175 475 D CA 0.647 54.667 54.000 0.033 0.000 0.683 475 D CB -0.578 40.244 40.800 0.037 0.000 1.008 475 D HN 0.359 nan 8.370 nan 0.000 0.416 476 L N 1.754 122.974 121.223 -0.004 0.000 2.268 476 L HA 0.287 4.627 4.340 0.000 0.000 0.289 476 L C -0.491 176.423 176.870 0.074 0.000 1.064 476 L CA 0.157 54.915 54.840 -0.137 0.000 0.824 476 L CB -0.256 41.658 42.059 -0.242 0.000 1.202 476 L HN 0.208 nan 8.230 nan 0.000 0.433 477 Y N 0.000 120.600 120.300 0.499 0.000 2.660 477 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 477 Y CA 0.000 58.243 58.100 0.239 0.000 1.940 477 Y CB 0.000 38.556 38.460 0.159 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758