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 2om9_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTXXXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPXXXXXKE 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 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 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.422 116.120 115.700 -0.005 0.000 2.368 208 S HA -0.244 4.164 4.470 -0.103 0.000 0.226 208 S C 2.045 176.644 174.600 -0.001 0.000 1.044 208 S CA 2.702 60.898 58.200 -0.006 0.000 1.062 208 S CB -0.671 62.524 63.200 -0.008 0.000 0.931 208 S HN 0.555 nan 8.310 nan 0.000 0.440 209 A N 1.388 124.209 122.820 0.001 0.000 1.940 209 A HA -0.136 4.121 4.320 -0.103 0.000 0.219 209 A C 1.873 179.464 177.584 0.010 0.000 1.176 209 A CA 1.938 53.978 52.037 0.006 0.000 0.631 209 A CB -0.848 18.155 19.000 0.005 0.000 0.814 209 A HN 0.670 nan 8.150 nan 0.000 0.446 210 D N 0.129 120.534 120.400 0.007 0.000 2.144 210 D HA -0.090 4.488 4.640 -0.103 0.000 0.200 210 D C 1.887 178.196 176.300 0.015 0.000 0.978 210 D CA 1.022 55.027 54.000 0.009 0.000 0.833 210 D CB -0.323 40.479 40.800 0.003 0.000 0.961 210 D HN 0.494 nan 8.370 nan 0.000 0.470 211 L N 0.432 121.662 121.223 0.013 0.000 2.201 211 L HA -0.069 4.209 4.340 -0.103 0.000 0.212 211 L C 2.424 179.310 176.870 0.028 0.000 1.105 211 L CA 0.654 55.505 54.840 0.018 0.000 0.775 211 L CB -0.149 41.913 42.059 0.005 0.000 0.913 211 L HN -0.138 nan 8.230 nan 0.000 0.440 212 R N 0.247 120.760 120.500 0.022 0.000 2.093 212 R HA 0.050 4.328 4.340 -0.103 0.000 0.224 212 R C 2.269 178.597 176.300 0.047 0.000 1.101 212 R CA 1.258 57.373 56.100 0.026 0.000 0.979 212 R CB -0.833 29.475 30.300 0.014 0.000 0.877 212 R HN 0.310 nan 8.270 nan 0.000 0.441 213 A N 0.923 123.772 122.820 0.048 0.000 1.898 213 A HA -0.068 4.190 4.320 -0.103 0.000 0.214 213 A C 2.121 179.765 177.584 0.101 0.000 1.183 213 A CA 0.700 52.778 52.037 0.069 0.000 0.622 213 A CB -0.461 18.568 19.000 0.047 0.000 0.824 213 A HN 0.193 nan 8.150 nan 0.000 0.444 214 L N 0.124 121.393 121.223 0.076 0.000 2.043 214 L HA -0.150 4.128 4.340 -0.103 0.000 0.212 214 L C 2.624 179.588 176.870 0.157 0.000 1.075 214 L CA 2.278 57.177 54.840 0.098 0.000 0.752 214 L CB -0.792 41.303 42.059 0.060 0.000 0.891 214 L HN 0.355 nan 8.230 nan 0.000 0.432 215 A N -0.571 122.322 122.820 0.122 0.000 1.877 215 A HA -0.286 3.972 4.320 -0.103 0.000 0.216 215 A C 2.473 180.160 177.584 0.172 0.000 1.186 215 A CA 2.085 54.200 52.037 0.129 0.000 0.620 215 A CB -0.685 18.358 19.000 0.072 0.000 0.822 215 A HN 0.521 nan 8.150 nan 0.000 0.443 216 K N -1.225 119.270 120.400 0.158 0.000 2.057 216 K HA -0.265 3.993 4.320 -0.103 0.000 0.207 216 K C 2.017 178.761 176.600 0.239 0.000 1.049 216 K CA 1.893 58.297 56.287 0.196 0.000 0.931 216 K CB -0.358 32.229 32.500 0.144 0.000 0.714 216 K HN 0.698 nan 8.250 nan 0.000 0.440 217 H N 0.499 119.650 119.070 0.134 0.000 2.319 217 H HA -0.107 4.387 4.556 -0.104 0.000 0.299 217 H C 1.856 177.280 175.328 0.160 0.000 1.092 217 H CA 2.255 58.374 56.048 0.119 0.000 1.302 217 H CB -0.160 29.649 29.762 0.078 0.000 1.373 217 H HN 0.156 nan 8.280 nan 0.000 0.497 218 L N -0.883 120.481 121.223 0.236 0.000 2.046 218 L HA -0.188 4.090 4.340 -0.103 0.000 0.208 218 L C 2.342 179.419 176.870 0.345 0.000 1.077 218 L CA 1.534 56.539 54.840 0.276 0.000 0.747 218 L CB -0.683 41.569 42.059 0.322 0.000 0.896 218 L HN 0.345 nan 8.230 nan 0.000 0.432 219 Y N 1.235 121.625 120.300 0.151 0.000 2.089 219 Y HA -0.298 4.190 4.550 -0.104 0.000 0.282 219 Y C 2.369 178.376 175.900 0.177 0.000 1.139 219 Y CA 1.737 59.906 58.100 0.115 0.000 1.123 219 Y CB -0.426 38.058 38.460 0.040 0.000 0.980 219 Y HN 0.180 nan 8.280 nan 0.000 0.493 220 D N -0.361 120.053 120.400 0.023 0.000 2.160 220 D HA -0.285 4.293 4.640 -0.103 0.000 0.189 220 D C 2.495 178.744 176.300 -0.085 0.000 1.003 220 D CA 2.180 56.129 54.000 -0.085 0.000 0.846 220 D CB -0.915 39.880 40.800 -0.008 0.000 0.949 220 D HN 0.430 nan 8.370 nan 0.000 0.446 221 S N -0.695 114.967 115.700 -0.063 0.000 2.400 221 S HA -0.247 4.161 4.470 -0.103 0.000 0.232 221 S C 2.104 176.808 174.600 0.173 0.000 1.025 221 S CA 1.101 59.300 58.200 -0.003 0.000 0.993 221 S CB -0.504 62.634 63.200 -0.103 0.000 0.808 221 S HN 0.408 nan 8.310 nan 0.000 0.478 222 Y N 1.575 121.947 120.300 0.120 0.000 2.314 222 Y HA 0.110 4.598 4.550 -0.104 0.000 0.293 222 Y C 1.861 177.773 175.900 0.021 0.000 1.129 222 Y CA 1.061 59.206 58.100 0.076 0.000 1.201 222 Y CB -0.259 38.209 38.460 0.014 0.000 0.999 222 Y HN 0.247 nan 8.280 nan 0.000 0.541 223 I N 0.672 121.254 120.570 0.021 0.000 2.315 223 I HA -0.240 3.867 4.170 -0.103 0.000 0.248 223 I C 2.159 178.204 176.117 -0.120 0.000 1.117 223 I CA 1.360 62.600 61.300 -0.099 0.000 1.404 223 I CB -1.013 36.857 38.000 -0.216 0.000 1.071 223 I HN 0.267 nan 8.210 nan 0.000 0.419 224 K N 0.528 120.857 120.400 -0.119 0.000 2.097 224 K HA -0.086 4.172 4.320 -0.103 0.000 0.206 224 K C 2.270 178.738 176.600 -0.220 0.000 1.049 224 K CA 1.371 57.578 56.287 -0.133 0.000 0.933 224 K CB -0.009 32.429 32.500 -0.104 0.000 0.717 224 K HN 0.204 nan 8.250 nan 0.000 0.442 225 S N 0.251 115.734 115.700 -0.362 0.000 2.395 225 S HA 0.008 4.416 4.470 -0.103 0.000 0.225 225 S C 0.321 174.427 174.600 -0.823 0.000 1.027 225 S CA 0.788 58.565 58.200 -0.705 0.000 0.965 225 S CB 0.024 62.551 63.200 -1.121 0.000 0.812 225 S HN 0.095 nan 8.310 nan 0.000 0.482 226 F N 1.098 120.848 119.950 -0.334 0.000 2.382 226 F HA 0.417 4.882 4.527 -0.104 0.000 0.361 226 F C -1.971 173.684 175.800 -0.243 0.000 1.109 226 F CA -2.432 55.361 58.000 -0.345 0.000 1.031 226 F CB 1.007 39.660 39.000 -0.579 0.000 1.234 226 F HN -0.087 nan 8.300 nan 0.000 0.445 227 P HA -0.159 nan 4.420 nan 0.000 0.213 227 P C 0.217 177.523 177.300 0.011 0.000 1.170 227 P CA 0.885 63.976 63.100 -0.015 0.000 0.898 227 P CB 0.324 32.016 31.700 -0.014 0.000 0.787 228 L N 1.274 122.511 121.223 0.024 0.000 2.342 228 L HA 0.193 4.471 4.340 -0.103 0.000 0.285 228 L C 0.514 177.401 176.870 0.028 0.000 1.095 228 L CA -0.164 54.697 54.840 0.034 0.000 0.843 228 L CB -0.735 41.350 42.059 0.044 0.000 1.201 228 L HN 0.016 nan 8.230 nan 0.000 0.445 229 T N 0.539 115.124 114.554 0.052 0.000 2.849 229 T HA 0.197 4.485 4.350 -0.103 0.000 0.284 229 T C 1.150 175.917 174.700 0.112 0.000 1.004 229 T CA -0.296 61.862 62.100 0.098 0.000 1.021 229 T CB 0.901 69.862 68.868 0.155 0.000 1.013 229 T HN 0.643 nan 8.240 nan 0.000 0.527 230 K N 0.608 121.100 120.400 0.154 0.000 2.057 230 K HA -0.065 4.193 4.320 -0.103 0.000 0.207 230 K C 2.450 179.116 176.600 0.110 0.000 1.049 230 K CA 1.260 57.625 56.287 0.130 0.000 0.931 230 K CB -0.884 31.703 32.500 0.144 0.000 0.714 230 K HN 0.731 nan 8.250 nan 0.000 0.440 231 A N 1.750 124.641 122.820 0.118 0.000 1.883 231 A HA -0.209 4.048 4.320 -0.103 0.000 0.217 231 A C 2.117 179.749 177.584 0.079 0.000 1.186 231 A CA 1.658 53.751 52.037 0.093 0.000 0.624 231 A CB -0.529 18.532 19.000 0.102 0.000 0.822 231 A HN 0.219 nan 8.150 nan 0.000 0.444 232 K N -0.468 119.982 120.400 0.083 0.000 2.002 232 K HA -0.089 4.168 4.320 -0.103 0.000 0.209 232 K C 2.339 178.981 176.600 0.070 0.000 1.048 232 K CA 1.335 57.663 56.287 0.070 0.000 0.930 232 K CB -0.592 31.948 32.500 0.067 0.000 0.714 232 K HN 0.393 nan 8.250 nan 0.000 0.438 233 A N 1.225 124.093 122.820 0.080 0.000 1.927 233 A HA -0.232 4.026 4.320 -0.103 0.000 0.220 233 A C 2.202 179.837 177.584 0.084 0.000 1.185 233 A CA 1.988 54.077 52.037 0.088 0.000 0.639 233 A CB -0.411 18.646 19.000 0.095 0.000 0.820 233 A HN 0.222 nan 8.150 nan 0.000 0.451 234 R N -0.677 119.869 120.500 0.076 0.000 2.093 234 R HA 0.170 4.448 4.340 -0.103 0.000 0.224 234 R C 2.345 178.673 176.300 0.048 0.000 1.101 234 R CA 1.297 57.436 56.100 0.065 0.000 0.979 234 R CB -0.753 29.584 30.300 0.062 0.000 0.877 234 R HN 0.468 nan 8.270 nan 0.000 0.441 235 A N 0.644 123.491 122.820 0.046 0.000 1.873 235 A HA -0.192 4.066 4.320 -0.103 0.000 0.218 235 A C 2.162 179.762 177.584 0.028 0.000 1.193 235 A CA 1.752 53.810 52.037 0.034 0.000 0.629 235 A CB -0.720 18.302 19.000 0.037 0.000 0.826 235 A HN 0.297 nan 8.150 nan 0.000 0.447 236 I N -0.547 120.046 120.570 0.038 0.000 2.226 236 I HA -0.251 3.857 4.170 -0.103 0.000 0.245 236 I C 2.114 178.236 176.117 0.007 0.000 1.100 236 I CA 1.171 62.490 61.300 0.032 0.000 1.374 236 I CB -0.261 37.773 38.000 0.057 0.000 1.057 236 I HN 0.267 nan 8.210 nan 0.000 0.413 237 L N 0.222 121.457 121.223 0.020 0.000 2.551 237 L HA -0.048 4.230 4.340 -0.103 0.000 0.228 237 L C 1.188 178.031 176.870 -0.045 0.000 1.153 237 L CA 0.436 55.268 54.840 -0.013 0.000 0.851 237 L CB -0.764 41.328 42.059 0.055 0.000 0.959 237 L HN 0.428 nan 8.230 nan 0.000 0.451 245 S N 1.581 117.298 115.700 0.027 0.000 2.592 245 S HA 0.465 4.873 4.470 -0.103 0.000 0.271 245 S C -1.677 172.961 174.600 0.064 0.000 1.326 245 S CA -0.823 57.392 58.200 0.026 0.000 1.024 245 S CB 0.047 63.246 63.200 -0.002 0.000 0.921 245 S HN 0.600 nan 8.310 nan 0.000 0.527 246 P HA 0.158 nan 4.420 nan 0.000 0.269 246 P C -0.742 176.675 177.300 0.194 0.000 1.215 246 P CA -0.436 62.750 63.100 0.145 0.000 0.780 246 P CB 0.199 31.999 31.700 0.166 0.000 0.898 247 F N 2.575 122.580 119.950 0.091 0.000 2.472 247 F HA 0.149 4.614 4.527 -0.104 0.000 0.364 247 F C -0.142 175.754 175.800 0.160 0.000 1.090 247 F CA -0.519 57.537 58.000 0.094 0.000 1.188 247 F CB 0.380 39.416 39.000 0.060 0.000 1.105 247 F HN -0.023 nan 8.300 nan 0.000 0.536 248 V N 8.717 128.336 119.914 -0.493 0.000 2.405 248 V HA 0.124 4.182 4.120 -0.103 0.000 0.264 248 V C 0.420 176.243 176.094 -0.452 0.000 1.048 248 V CA -0.303 61.843 62.300 -0.257 0.000 0.966 248 V CB 0.379 32.140 31.823 -0.103 0.000 1.015 248 V HN 0.527 nan 8.190 nan 0.000 0.477 249 I N 6.935 127.373 120.570 -0.220 0.000 2.304 249 I HA 0.240 4.348 4.170 -0.103 0.000 0.291 249 I C 0.464 176.431 176.117 -0.250 0.000 1.018 249 I CA -0.065 61.063 61.300 -0.287 0.000 1.260 249 I CB 0.516 38.386 38.000 -0.217 0.000 1.390 249 I HN 0.840 nan 8.210 nan 0.000 0.475 250 Y N 3.451 123.475 120.300 -0.461 0.000 2.590 250 Y HA 0.395 4.883 4.550 -0.103 0.000 0.263 250 Y C -0.363 175.388 175.900 -0.249 0.000 1.069 250 Y CA -0.843 57.090 58.100 -0.279 0.000 1.242 250 Y CB -0.016 38.383 38.460 -0.102 0.000 1.357 250 Y HN 0.534 nan 8.280 nan 0.000 0.556 251 D N -1.971 117.864 120.400 -0.942 0.000 2.921 251 D HA 0.201 4.779 4.640 -0.103 0.000 0.329 251 D C 0.901 176.948 176.300 -0.422 0.000 1.293 251 D CA -0.655 53.054 54.000 -0.485 0.000 0.964 251 D CB 0.209 40.755 40.800 -0.424 0.000 1.435 251 D HN -0.174 nan 8.370 nan 0.000 0.548 252 M N 0.319 119.873 119.600 -0.078 0.000 2.086 252 M HA -0.043 4.375 4.480 -0.103 0.000 0.261 252 M C 1.395 177.656 176.300 -0.064 0.000 1.067 252 M CA 1.889 57.192 55.300 0.005 0.000 1.116 252 M CB -1.816 30.822 32.600 0.063 0.000 1.348 252 M HN 0.556 nan 8.290 nan 0.000 0.407 253 N N -0.220 118.419 118.700 -0.102 0.000 2.120 253 N HA -0.117 4.560 4.740 -0.103 0.000 0.188 253 N C 1.657 177.151 175.510 -0.027 0.000 1.024 253 N CA 1.616 54.636 53.050 -0.050 0.000 0.852 253 N CB -0.432 38.032 38.487 -0.038 0.000 1.003 253 N HN 0.201 nan 8.380 nan 0.000 0.424 254 S N 1.444 117.059 115.700 -0.143 0.000 2.369 254 S HA -0.204 4.204 4.470 -0.103 0.000 0.225 254 S C 1.949 176.604 174.600 0.092 0.000 1.043 254 S CA 1.267 59.435 58.200 -0.053 0.000 1.074 254 S CB -0.707 62.238 63.200 -0.425 0.000 0.962 254 S HN 0.285 nan 8.310 nan 0.000 0.433 255 L N 1.649 122.823 121.223 -0.083 0.000 2.013 255 L HA -0.142 4.136 4.340 -0.103 0.000 0.212 255 L C 2.246 179.194 176.870 0.130 0.000 1.073 255 L CA 1.879 56.736 54.840 0.029 0.000 0.753 255 L CB -0.591 41.474 42.059 0.011 0.000 0.890 255 L HN 0.243 nan 8.230 nan 0.000 0.432 256 M N -1.445 118.208 119.600 0.088 0.000 2.086 256 M HA -0.219 4.199 4.480 -0.103 0.000 0.261 256 M C 2.400 178.740 176.300 0.067 0.000 1.067 256 M CA 1.882 57.231 55.300 0.081 0.000 1.116 256 M CB -1.032 31.598 32.600 0.051 0.000 1.348 256 M HN 0.371 nan 8.290 nan 0.000 0.407 257 M N -0.113 119.530 119.600 0.071 0.000 2.202 257 M HA -0.120 4.298 4.480 -0.103 0.000 0.262 257 M C 2.251 178.488 176.300 -0.105 0.000 1.063 257 M CA 1.617 56.908 55.300 -0.015 0.000 1.097 257 M CB -1.019 31.595 32.600 0.023 0.000 1.382 257 M HN 0.443 nan 8.290 nan 0.000 0.413 258 G N -0.170 108.688 108.800 0.097 0.000 2.450 258 G HA2 -0.235 3.663 3.960 -0.103 0.000 0.220 258 G HA3 -0.235 3.663 3.960 -0.103 0.000 0.220 258 G C 1.450 176.260 174.900 -0.150 0.000 1.130 258 G CA 0.660 45.820 45.100 0.100 0.000 0.760 258 G HN 0.414 nan 8.290 nan 0.000 0.557 259 E N 0.685 120.875 120.200 -0.017 0.000 2.204 259 E HA -0.112 4.176 4.350 -0.103 0.000 0.195 259 E C 1.599 178.024 176.600 -0.292 0.000 0.990 259 E CA 1.085 57.417 56.400 -0.113 0.000 0.821 259 E CB -0.036 29.737 29.700 0.121 0.000 0.750 259 E HN 0.433 nan 8.360 nan 0.000 0.477 260 D N -0.540 119.722 120.400 -0.231 0.000 2.338 260 D HA -0.037 4.541 4.640 -0.103 0.000 0.224 260 D C 1.855 177.985 176.300 -0.283 0.000 0.967 260 D CA 0.306 54.174 54.000 -0.220 0.000 0.896 260 D CB 0.225 40.929 40.800 -0.160 0.000 1.028 260 D HN 0.038 nan 8.370 nan 0.000 0.493 261 K N 0.889 121.063 120.400 -0.377 0.000 2.005 261 K HA 0.095 4.353 4.320 -0.103 0.000 0.206 261 K C 1.288 177.681 176.600 -0.345 0.000 1.044 261 K CA 0.286 56.313 56.287 -0.432 0.000 0.942 261 K CB 0.002 32.009 32.500 -0.822 0.000 0.727 261 K HN 0.163 nan 8.250 nan 0.000 0.439 262 I N 2.254 122.599 120.570 -0.376 0.000 2.474 262 I HA 0.040 4.148 4.170 -0.103 0.000 0.287 262 I C 0.547 176.337 176.117 -0.544 0.000 1.048 262 I CA -0.205 60.889 61.300 -0.343 0.000 1.383 262 I CB 0.627 38.471 38.000 -0.260 0.000 1.412 262 I HN -0.051 nan 8.210 nan 0.000 0.531 263 K N 7.687 127.899 120.400 -0.314 0.000 2.266 263 K HA 0.335 4.593 4.320 -0.103 0.000 0.274 263 K C -1.293 175.242 176.600 -0.110 0.000 1.090 263 K CA -0.469 55.666 56.287 -0.253 0.000 0.925 263 K CB 0.311 32.739 32.500 -0.120 0.000 1.225 263 K HN 0.413 nan 8.250 nan 0.000 0.458 264 F N 1.469 121.419 119.950 0.001 0.000 2.538 264 F HA 0.475 4.942 4.527 -0.101 0.000 0.325 264 F C 0.816 176.615 175.800 -0.003 0.000 1.066 264 F CA -1.993 56.016 58.000 0.014 0.000 0.946 264 F CB 0.954 39.980 39.000 0.044 0.000 1.199 264 F HN 0.263 nan 8.300 nan 0.000 0.473 265 K N -0.710 119.835 120.400 0.242 0.000 2.280 265 K HA -0.182 4.076 4.320 -0.103 0.000 0.202 265 K C -0.161 176.472 176.600 0.054 0.000 1.047 265 K CA 1.341 57.692 56.287 0.106 0.000 0.942 265 K CB -0.360 32.181 32.500 0.069 0.000 0.739 265 K HN 0.752 nan 8.250 nan 0.000 0.457 266 H N -0.289 118.736 119.070 -0.074 0.000 2.504 266 H HA 0.328 4.822 4.556 -0.103 0.000 0.322 266 H C -1.292 173.967 175.328 -0.115 0.000 1.055 266 H CA -0.775 55.135 56.048 -0.231 0.000 1.231 266 H CB 0.443 29.995 29.762 -0.350 0.000 1.417 266 H HN -0.150 nan 8.280 nan 0.000 0.472 267 I N 4.831 125.021 120.570 -0.633 0.000 2.330 267 I HA 0.158 4.266 4.170 -0.103 0.000 0.289 267 I C 0.152 175.851 176.117 -0.695 0.000 1.001 267 I CA -0.519 60.488 61.300 -0.489 0.000 1.193 267 I CB 1.623 39.508 38.000 -0.191 0.000 1.345 267 I HN 0.709 nan 8.210 nan 0.000 0.461 268 T N 4.951 119.182 114.554 -0.538 0.000 2.829 268 T HA 0.371 4.659 4.350 -0.103 0.000 0.293 268 T C -1.805 172.841 174.700 -0.089 0.000 0.970 268 T CA -1.070 60.889 62.100 -0.235 0.000 1.168 268 T CB -0.263 68.581 68.868 -0.039 0.000 0.911 268 T HN 0.311 nan 8.240 nan 0.000 0.535 276 E N 1.724 121.914 120.200 -0.017 0.000 2.392 276 E HA 0.042 4.330 4.350 -0.103 0.000 0.264 276 E C 1.361 177.931 176.600 -0.050 0.000 1.024 276 E CA -0.447 55.938 56.400 -0.026 0.000 0.903 276 E CB 0.566 30.247 29.700 -0.032 0.000 0.963 276 E HN 0.376 nan 8.360 nan 0.000 0.432 277 V N 1.041 120.942 119.914 -0.020 0.000 2.252 277 V HA -0.425 3.633 4.120 -0.103 0.000 0.255 277 V C 2.254 178.304 176.094 -0.074 0.000 1.071 277 V CA 2.395 64.693 62.300 -0.003 0.000 1.050 277 V CB -1.533 30.322 31.823 0.053 0.000 0.654 277 V HN 0.876 nan 8.190 nan 0.000 0.448 278 A N 1.341 124.062 122.820 -0.165 0.000 1.884 278 A HA -0.204 4.054 4.320 -0.103 0.000 0.219 278 A C 2.257 179.516 177.584 -0.543 0.000 1.197 278 A CA 2.837 54.653 52.037 -0.369 0.000 0.637 278 A CB -0.764 17.954 19.000 -0.470 0.000 0.827 278 A HN 0.613 nan 8.150 nan 0.000 0.450 279 I N -0.381 119.892 120.570 -0.495 0.000 2.127 279 I HA -0.260 3.848 4.170 -0.103 0.000 0.241 279 I C 2.554 178.636 176.117 -0.059 0.000 1.075 279 I CA 1.894 63.005 61.300 -0.315 0.000 1.334 279 I CB -1.558 36.349 38.000 -0.155 0.000 1.040 279 I HN 0.397 nan 8.210 nan 0.000 0.405 280 R N 0.649 121.131 120.500 -0.030 0.000 2.120 280 R HA -0.039 4.239 4.340 -0.103 0.000 0.234 280 R C 2.305 178.636 176.300 0.053 0.000 1.123 280 R CA 1.078 57.204 56.100 0.043 0.000 0.975 280 R CB -0.280 30.052 30.300 0.052 0.000 0.866 280 R HN 0.384 nan 8.270 nan 0.000 0.446 281 I N 0.036 120.625 120.570 0.032 0.000 2.439 281 I HA -0.211 3.896 4.170 -0.103 0.000 0.251 281 I C 2.077 178.216 176.117 0.036 0.000 1.139 281 I CA 1.022 62.352 61.300 0.050 0.000 1.438 281 I CB -0.122 37.925 38.000 0.079 0.000 1.085 281 I HN 0.068 nan 8.210 nan 0.000 0.427 282 F N 1.488 121.355 119.950 -0.137 0.000 2.293 282 F HA -0.129 4.350 4.527 -0.080 0.000 0.297 282 F C 2.551 178.290 175.800 -0.102 0.000 1.089 282 F CA 1.134 59.053 58.000 -0.136 0.000 1.377 282 F CB 0.019 38.896 39.000 -0.206 0.000 1.051 282 F HN -0.012 nan 8.300 nan 0.000 0.511 283 Q N 0.139 119.893 119.800 -0.076 0.000 2.089 283 Q HA 0.030 4.308 4.340 -0.103 0.000 0.195 283 Q C 2.509 178.405 176.000 -0.174 0.000 0.963 283 Q CA 1.248 56.965 55.803 -0.145 0.000 0.834 283 Q CB -1.183 27.589 28.738 0.057 0.000 0.906 283 Q HN 0.517 nan 8.270 nan 0.000 0.452 284 G N 1.553 110.345 108.800 -0.013 0.000 2.448 284 G HA2 -0.265 3.633 3.960 -0.103 0.000 0.219 284 G HA3 -0.265 3.633 3.960 -0.103 0.000 0.219 284 G C 1.769 176.645 174.900 -0.041 0.000 1.127 284 G CA 1.190 46.328 45.100 0.064 0.000 0.766 284 G HN 0.555 nan 8.290 nan 0.000 0.552 285 C N -0.790 118.429 119.300 -0.134 0.000 2.481 285 C HA 0.236 4.634 4.460 -0.103 0.000 0.275 285 C C 2.400 177.251 174.990 -0.231 0.000 1.419 285 C CA 0.323 59.254 59.018 -0.145 0.000 1.773 285 C CB -0.738 26.925 27.740 -0.128 0.000 1.862 285 C HN 0.464 nan 8.230 nan 0.000 0.530 286 Q N -0.079 119.483 119.800 -0.397 0.000 2.224 286 Q HA -0.031 4.247 4.340 -0.103 0.000 0.203 286 Q C 1.685 177.336 176.000 -0.581 0.000 0.970 286 Q CA 1.489 56.973 55.803 -0.533 0.000 0.865 286 Q CB -0.229 28.105 28.738 -0.674 0.000 0.922 286 Q HN 0.845 nan 8.270 nan 0.000 0.445 287 F N -0.029 119.723 119.950 -0.329 0.000 2.259 287 F HA -0.121 4.346 4.527 -0.100 0.000 0.298 287 F C 2.434 178.095 175.800 -0.231 0.000 1.088 287 F CA 0.792 58.609 58.000 -0.305 0.000 1.358 287 F CB 0.042 38.858 39.000 -0.306 0.000 1.040 287 F HN -0.017 nan 8.300 nan 0.000 0.505 288 R N 0.335 120.808 120.500 -0.046 0.000 2.148 288 R HA -0.043 4.235 4.340 -0.103 0.000 0.223 288 R C 1.918 178.148 176.300 -0.116 0.000 1.088 288 R CA 1.564 57.631 56.100 -0.055 0.000 0.985 288 R CB -0.841 29.436 30.300 -0.037 0.000 0.880 288 R HN 0.013 nan 8.270 nan 0.000 0.451 289 S N -0.499 115.092 115.700 -0.182 0.000 2.371 289 S HA -0.045 4.363 4.470 -0.103 0.000 0.224 289 S C 1.814 176.259 174.600 -0.258 0.000 1.029 289 S CA 1.212 59.278 58.200 -0.224 0.000 0.978 289 S CB -0.193 62.866 63.200 -0.235 0.000 0.833 289 S HN 0.163 nan 8.310 nan 0.000 0.466 290 V N 1.774 121.497 119.914 -0.318 0.000 2.332 290 V HA -0.231 3.827 4.120 -0.103 0.000 0.248 290 V C 2.382 178.365 176.094 -0.184 0.000 1.055 290 V CA 1.907 64.016 62.300 -0.319 0.000 1.038 290 V CB -0.632 30.904 31.823 -0.479 0.000 0.651 290 V HN 0.482 nan 8.190 nan 0.000 0.450 291 E N -0.074 120.047 120.200 -0.131 0.000 2.038 291 E HA -0.254 4.033 4.350 -0.103 0.000 0.195 291 E C 2.298 178.840 176.600 -0.097 0.000 1.000 291 E CA 1.511 57.861 56.400 -0.085 0.000 0.803 291 E CB -0.321 29.349 29.700 -0.050 0.000 0.750 291 E HN 0.582 nan 8.360 nan 0.000 0.448 292 A N 0.280 123.035 122.820 -0.107 0.000 1.972 292 A HA -0.137 4.121 4.320 -0.103 0.000 0.219 292 A C 2.346 179.859 177.584 -0.118 0.000 1.169 292 A CA 1.171 53.152 52.037 -0.092 0.000 0.635 292 A CB -0.455 18.478 19.000 -0.111 0.000 0.810 292 A HN 0.204 nan 8.150 nan 0.000 0.446 293 V N -0.355 119.459 119.914 -0.167 0.000 2.594 293 V HA -0.264 3.794 4.120 -0.103 0.000 0.253 293 V C 2.617 178.638 176.094 -0.121 0.000 1.069 293 V CA 2.285 64.483 62.300 -0.169 0.000 1.082 293 V CB -0.595 31.108 31.823 -0.199 0.000 0.680 293 V HN 0.754 nan 8.190 nan 0.000 0.469 294 Q N 0.231 119.963 119.800 -0.113 0.000 2.033 294 Q HA -0.144 4.134 4.340 -0.103 0.000 0.196 294 Q C 2.160 178.082 176.000 -0.130 0.000 0.970 294 Q CA 1.686 57.428 55.803 -0.102 0.000 0.828 294 Q CB -0.138 28.546 28.738 -0.090 0.000 0.895 294 Q HN 0.678 nan 8.270 nan 0.000 0.440 295 E N 0.218 120.326 120.200 -0.153 0.000 2.048 295 E HA -0.249 4.039 4.350 -0.103 0.000 0.202 295 E C 2.005 178.438 176.600 -0.278 0.000 1.021 295 E CA 1.734 57.968 56.400 -0.276 0.000 0.825 295 E CB -0.364 29.196 29.700 -0.233 0.000 0.756 295 E HN 0.418 nan 8.360 nan 0.000 0.454 296 I N 1.053 121.587 120.570 -0.060 0.000 2.248 296 I HA -0.313 3.795 4.170 -0.103 0.000 0.248 296 I C 2.490 178.592 176.117 -0.026 0.000 1.107 296 I CA 1.297 62.632 61.300 0.058 0.000 1.373 296 I CB -0.448 37.578 38.000 0.043 0.000 1.055 296 I HN 0.153 nan 8.210 nan 0.000 0.418 297 T N -0.039 114.465 114.554 -0.083 0.000 2.674 297 T HA -0.149 4.139 4.350 -0.103 0.000 0.265 297 T C 1.825 176.453 174.700 -0.121 0.000 1.039 297 T CA 1.193 63.233 62.100 -0.099 0.000 1.150 297 T CB -0.189 68.639 68.868 -0.067 0.000 0.864 297 T HN 0.276 nan 8.240 nan 0.000 0.427 298 E N 0.528 120.653 120.200 -0.126 0.000 2.130 298 E HA -0.135 4.153 4.350 -0.103 0.000 0.196 298 E C 1.843 178.373 176.600 -0.118 0.000 0.998 298 E CA 1.123 57.445 56.400 -0.131 0.000 0.806 298 E CB -0.538 29.062 29.700 -0.167 0.000 0.738 298 E HN 0.591 nan 8.360 nan 0.000 0.459 299 Y N 1.144 121.280 120.300 -0.273 0.000 2.145 299 Y HA -0.166 4.321 4.550 -0.104 0.000 0.286 299 Y C 2.328 178.121 175.900 -0.179 0.000 1.145 299 Y CA 1.429 59.415 58.100 -0.190 0.000 1.148 299 Y CB -0.680 37.743 38.460 -0.061 0.000 0.981 299 Y HN 0.016 nan 8.280 nan 0.000 0.507 300 A N 0.450 123.066 122.820 -0.339 0.000 1.908 300 A HA -0.232 4.026 4.320 -0.103 0.000 0.218 300 A C 2.239 179.357 177.584 -0.777 0.000 1.181 300 A CA 2.043 53.621 52.037 -0.764 0.000 0.627 300 A CB -0.608 17.812 19.000 -0.965 0.000 0.818 300 A HN 0.509 nan 8.150 nan 0.000 0.445 301 K N 0.274 120.442 120.400 -0.386 0.000 2.211 301 K HA -0.119 4.139 4.320 -0.103 0.000 0.204 301 K C 2.087 178.653 176.600 -0.058 0.000 1.047 301 K CA 1.559 57.785 56.287 -0.101 0.000 0.935 301 K CB -0.207 32.274 32.500 -0.031 0.000 0.728 301 K HN 0.692 nan 8.250 nan 0.000 0.452 302 S N 0.455 116.065 115.700 -0.150 0.000 2.558 302 S HA 0.087 4.495 4.470 -0.103 0.000 0.217 302 S C 0.842 175.446 174.600 0.007 0.000 0.975 302 S CA -0.294 57.877 58.200 -0.048 0.000 0.912 302 S CB -0.317 62.820 63.200 -0.105 0.000 0.776 302 S HN 0.090 nan 8.310 nan 0.000 0.526 303 I N 3.496 123.965 120.570 -0.169 0.000 2.505 303 I HA 0.234 4.342 4.170 -0.103 0.000 0.287 303 I C -2.505 173.639 176.117 0.045 0.000 1.104 303 I CA -2.215 59.036 61.300 -0.083 0.000 1.387 303 I CB 0.288 38.190 38.000 -0.163 0.000 1.404 303 I HN -0.016 nan 8.210 nan 0.000 0.528 304 P HA 0.071 nan 4.420 nan 0.000 0.264 304 P C 0.891 178.212 177.300 0.034 0.000 1.193 304 P CA 0.625 63.718 63.100 -0.011 0.000 0.763 304 P CB 0.846 32.483 31.700 -0.104 0.000 0.810 305 G N 2.762 111.587 108.800 0.042 0.000 2.345 305 G HA2 -0.383 3.515 3.960 -0.103 0.000 0.218 305 G HA3 -0.383 3.515 3.960 -0.103 0.000 0.218 305 G C 0.950 175.891 174.900 0.068 0.000 1.058 305 G CA 0.231 45.355 45.100 0.040 0.000 0.632 305 G HN 0.486 nan 8.290 nan 0.000 0.508 306 F N 2.521 122.456 119.950 -0.025 0.000 2.043 306 F HA -0.132 4.333 4.527 -0.104 0.000 0.297 306 F C 2.731 178.520 175.800 -0.018 0.000 1.118 306 F CA 3.733 61.720 58.000 -0.022 0.000 1.202 306 F CB -0.334 38.646 39.000 -0.033 0.000 0.965 306 F HN 0.582 nan 8.300 nan 0.000 0.482 307 V N -1.530 118.480 119.914 0.161 0.000 3.444 307 V HA -0.082 3.976 4.120 -0.103 0.000 0.271 307 V C 0.966 177.029 176.094 -0.051 0.000 1.188 307 V CA 1.781 64.106 62.300 0.042 0.000 1.168 307 V CB -1.600 30.305 31.823 0.137 0.000 0.810 307 V HN 0.463 nan 8.190 nan 0.000 0.500 308 N N 0.093 118.753 118.700 -0.067 0.000 2.353 308 N HA 0.331 5.009 4.740 -0.103 0.000 0.185 308 N C 0.451 175.898 175.510 -0.104 0.000 1.098 308 N CA -0.175 52.835 53.050 -0.066 0.000 0.872 308 N CB 0.138 38.604 38.487 -0.036 0.000 0.970 308 N HN 0.465 nan 8.380 nan 0.000 0.467 309 L N 0.314 121.427 121.223 -0.183 0.000 2.479 309 L HA 0.167 4.445 4.340 -0.103 0.000 0.248 309 L C 0.403 177.171 176.870 -0.170 0.000 1.205 309 L CA -0.607 54.117 54.840 -0.192 0.000 0.817 309 L CB 0.245 42.131 42.059 -0.288 0.000 1.162 309 L HN 0.018 nan 8.230 nan 0.000 0.486 310 D N -0.296 120.024 120.400 -0.133 0.000 2.487 310 D HA 0.033 4.611 4.640 -0.103 0.000 0.243 310 D C 1.029 177.257 176.300 -0.120 0.000 1.154 310 D CA 0.181 54.121 54.000 -0.100 0.000 0.876 310 D CB 0.761 41.518 40.800 -0.071 0.000 1.161 310 D HN 0.324 nan 8.370 nan 0.000 0.478 311 L N 3.465 124.636 121.223 -0.087 0.000 2.127 311 L HA -0.189 4.089 4.340 -0.103 0.000 0.211 311 L C 1.978 178.817 176.870 -0.052 0.000 1.089 311 L CA 0.849 55.645 54.840 -0.073 0.000 0.757 311 L CB -0.393 41.642 42.059 -0.039 0.000 0.899 311 L HN 0.566 nan 8.230 nan 0.000 0.434 312 N N -0.437 118.238 118.700 -0.040 0.000 2.300 312 N HA -0.139 4.539 4.740 -0.103 0.000 0.179 312 N C 1.249 176.749 175.510 -0.017 0.000 1.016 312 N CA 1.080 54.119 53.050 -0.017 0.000 0.876 312 N CB -0.090 38.391 38.487 -0.010 0.000 0.979 312 N HN 0.341 nan 8.380 nan 0.000 0.432 313 D N 1.399 121.769 120.400 -0.050 0.000 2.144 313 D HA -0.085 4.493 4.640 -0.103 0.000 0.200 313 D C 1.920 178.179 176.300 -0.068 0.000 0.978 313 D CA 0.779 54.745 54.000 -0.056 0.000 0.833 313 D CB -0.105 40.642 40.800 -0.088 0.000 0.961 313 D HN 0.333 nan 8.370 nan 0.000 0.470 314 Q N 0.056 119.768 119.800 -0.146 0.000 2.124 314 Q HA -0.101 4.177 4.340 -0.103 0.000 0.202 314 Q C 2.271 178.333 176.000 0.104 0.000 0.977 314 Q CA 0.862 56.577 55.803 -0.145 0.000 0.850 314 Q CB 0.136 28.724 28.738 -0.249 0.000 0.901 314 Q HN 0.193 nan 8.270 nan 0.000 0.429 315 V N 0.293 120.244 119.914 0.062 0.000 2.283 315 V HA -0.227 3.831 4.120 -0.103 0.000 0.243 315 V C 2.198 178.358 176.094 0.110 0.000 1.039 315 V CA 2.121 64.469 62.300 0.080 0.000 1.016 315 V CB -0.937 30.914 31.823 0.047 0.000 0.650 315 V HN 0.395 nan 8.190 nan 0.000 0.449 316 T N 0.855 115.477 114.554 0.114 0.000 2.699 316 T HA -0.203 4.085 4.350 -0.103 0.000 0.268 316 T C 1.887 176.742 174.700 0.258 0.000 1.036 316 T CA 1.761 63.976 62.100 0.192 0.000 1.147 316 T CB -0.357 68.591 68.868 0.133 0.000 0.862 316 T HN 0.279 nan 8.240 nan 0.000 0.446 317 L N -0.066 121.270 121.223 0.188 0.000 2.056 317 L HA -0.044 4.234 4.340 -0.103 0.000 0.207 317 L C 2.415 179.411 176.870 0.209 0.000 1.078 317 L CA 0.676 55.641 54.840 0.209 0.000 0.749 317 L CB -0.498 41.705 42.059 0.241 0.000 0.901 317 L HN 0.220 nan 8.230 nan 0.000 0.433 318 L N 0.016 121.355 121.223 0.194 0.000 2.093 318 L HA -0.170 4.108 4.340 -0.103 0.000 0.208 318 L C 2.489 179.393 176.870 0.056 0.000 1.085 318 L CA 1.599 56.504 54.840 0.108 0.000 0.755 318 L CB -0.935 41.184 42.059 0.100 0.000 0.904 318 L HN 0.152 nan 8.230 nan 0.000 0.435 319 K N -1.394 119.048 120.400 0.070 0.000 2.009 319 K HA -0.222 4.036 4.320 -0.103 0.000 0.210 319 K C 2.165 178.709 176.600 -0.094 0.000 1.049 319 K CA 1.885 58.151 56.287 -0.035 0.000 0.929 319 K CB -0.225 32.242 32.500 -0.055 0.000 0.714 319 K HN 0.194 nan 8.250 nan 0.000 0.440 320 Y N -0.715 119.610 120.300 0.041 0.000 2.337 320 Y HA 0.019 4.508 4.550 -0.102 0.000 0.293 320 Y C 2.292 178.202 175.900 0.017 0.000 1.123 320 Y CA 1.022 59.147 58.100 0.042 0.000 1.201 320 Y CB -0.478 38.004 38.460 0.035 0.000 1.011 320 Y HN 0.183 nan 8.280 nan 0.000 0.545 321 G N 0.256 109.141 108.800 0.140 0.000 2.404 321 G HA2 -0.239 3.659 3.960 -0.103 0.000 0.215 321 G HA3 -0.239 3.659 3.960 -0.103 0.000 0.215 321 G C 1.797 176.670 174.900 -0.045 0.000 1.174 321 G CA 1.705 46.834 45.100 0.048 0.000 0.780 321 G HN 0.340 nan 8.290 nan 0.000 0.537 322 V N -1.030 118.827 119.914 -0.095 0.000 2.324 322 V HA -0.258 3.800 4.120 -0.103 0.000 0.250 322 V C 2.372 178.241 176.094 -0.376 0.000 1.060 322 V CA 2.602 64.764 62.300 -0.231 0.000 1.042 322 V CB -1.300 30.336 31.823 -0.312 0.000 0.650 322 V HN 0.437 nan 8.190 nan 0.000 0.450 323 H N 0.339 119.222 119.070 -0.311 0.000 2.428 323 H HA 0.040 4.538 4.556 -0.098 0.000 0.296 323 H C 2.402 177.294 175.328 -0.726 0.000 1.062 323 H CA 1.618 57.306 56.048 -0.601 0.000 1.350 323 H CB -0.031 29.432 29.762 -0.499 0.000 1.403 323 H HN 0.545 nan 8.280 nan 0.000 0.533 324 E N 0.291 120.339 120.200 -0.254 0.000 2.077 324 E HA -0.155 4.133 4.350 -0.103 0.000 0.193 324 E C 1.866 178.339 176.600 -0.212 0.000 0.989 324 E CA 1.269 57.556 56.400 -0.188 0.000 0.800 324 E CB 0.017 29.664 29.700 -0.088 0.000 0.746 324 E HN 0.480 nan 8.360 nan 0.000 0.452 325 I N 0.576 121.023 120.570 -0.205 0.000 2.233 325 I HA -0.240 3.868 4.170 -0.103 0.000 0.243 325 I C 2.337 178.334 176.117 -0.200 0.000 1.093 325 I CA 0.779 61.981 61.300 -0.164 0.000 1.380 325 I CB -0.225 37.704 38.000 -0.117 0.000 1.067 325 I HN 0.098 nan 8.210 nan 0.000 0.413 326 I N 0.229 120.618 120.570 -0.303 0.000 2.091 326 I HA -0.366 3.742 4.170 -0.103 0.000 0.239 326 I C 2.616 178.642 176.117 -0.152 0.000 1.061 326 I CA 1.864 62.992 61.300 -0.287 0.000 1.317 326 I CB -0.465 37.273 38.000 -0.437 0.000 1.031 326 I HN 0.158 nan 8.210 nan 0.000 0.401 327 Y N 0.837 121.035 120.300 -0.170 0.000 2.181 327 Y HA -0.220 4.267 4.550 -0.105 0.000 0.288 327 Y C 2.826 178.595 175.900 -0.219 0.000 1.146 327 Y CA 1.190 59.157 58.100 -0.223 0.000 1.164 327 Y CB -1.924 36.337 38.460 -0.332 0.000 0.982 327 Y HN 0.189 nan 8.280 nan 0.000 0.515 328 T N 0.811 115.317 114.554 -0.080 0.000 2.555 328 T HA -0.262 4.026 4.350 -0.103 0.000 0.264 328 T C 2.079 176.777 174.700 -0.002 0.000 1.083 328 T CA 2.091 64.146 62.100 -0.075 0.000 1.179 328 T CB -0.460 68.424 68.868 0.027 0.000 0.863 328 T HN 0.169 nan 8.240 nan 0.000 0.412 329 M N 0.472 120.053 119.600 -0.033 0.000 2.089 329 M HA -0.093 4.325 4.480 -0.103 0.000 0.257 329 M C 2.448 178.750 176.300 0.003 0.000 1.071 329 M CA 1.329 56.601 55.300 -0.046 0.000 1.096 329 M CB -1.493 31.014 32.600 -0.155 0.000 1.330 329 M HN 0.180 nan 8.290 nan 0.000 0.403 330 L N 0.873 122.098 121.223 0.003 0.000 2.089 330 L HA -0.161 4.117 4.340 -0.103 0.000 0.213 330 L C 2.653 179.538 176.870 0.025 0.000 1.079 330 L CA 2.185 57.030 54.840 0.009 0.000 0.758 330 L CB -1.153 40.915 42.059 0.015 0.000 0.891 330 L HN 0.312 nan 8.230 nan 0.000 0.433 331 A N -1.657 121.211 122.820 0.080 0.000 1.917 331 A HA -0.243 4.015 4.320 -0.103 0.000 0.219 331 A C 2.348 180.022 177.584 0.150 0.000 1.182 331 A CA 2.125 54.251 52.037 0.149 0.000 0.633 331 A CB -0.911 18.253 19.000 0.272 0.000 0.819 331 A HN 0.550 nan 8.150 nan 0.000 0.448 332 S N -0.586 115.200 115.700 0.143 0.000 2.442 332 S HA -0.053 4.355 4.470 -0.103 0.000 0.236 332 S C 1.347 176.015 174.600 0.114 0.000 1.007 332 S CA 1.125 59.405 58.200 0.133 0.000 0.965 332 S CB -0.183 63.090 63.200 0.122 0.000 0.773 332 S HN 0.342 nan 8.310 nan 0.000 0.504 333 L N 0.768 122.046 121.223 0.092 0.000 2.529 333 L HA 0.342 4.620 4.340 -0.103 0.000 0.223 333 L C 0.498 177.447 176.870 0.132 0.000 1.113 333 L CA 0.775 55.675 54.840 0.100 0.000 0.861 333 L CB -0.634 41.463 42.059 0.063 0.000 1.012 333 L HN 0.398 nan 8.230 nan 0.000 0.461 334 M N -0.690 118.978 119.600 0.114 0.000 2.321 334 M HA 0.387 4.805 4.480 -0.103 0.000 0.315 334 M C -0.310 176.129 176.300 0.233 0.000 1.052 334 M CA -0.430 54.960 55.300 0.151 0.000 0.936 334 M CB 1.674 34.228 32.600 -0.076 0.000 1.639 334 M HN 0.071 nan 8.290 nan 0.000 0.433 335 N N 2.875 121.773 118.700 0.330 0.000 2.593 335 N HA 0.347 5.025 4.740 -0.103 0.000 0.304 335 N C 0.250 175.967 175.510 0.346 0.000 1.296 335 N CA -0.911 52.310 53.050 0.286 0.000 0.950 335 N CB 0.931 39.554 38.487 0.227 0.000 1.127 335 N HN 0.848 nan 8.380 nan 0.000 0.587 336 K N -1.064 119.476 120.400 0.233 0.000 2.362 336 K HA -0.050 4.208 4.320 -0.103 0.000 0.200 336 K C 0.238 176.894 176.600 0.093 0.000 1.046 336 K CA 1.329 57.718 56.287 0.170 0.000 0.952 336 K CB 0.067 32.625 32.500 0.097 0.000 0.753 336 K HN 0.394 nan 8.250 nan 0.000 0.466 337 D N 0.456 120.967 120.400 0.186 0.000 2.323 337 D HA 0.120 4.698 4.640 -0.103 0.000 0.218 337 D C 0.928 177.325 176.300 0.161 0.000 0.973 337 D CA 1.171 55.270 54.000 0.165 0.000 0.890 337 D CB 0.938 41.884 40.800 0.244 0.000 1.011 337 D HN 0.426 nan 8.370 nan 0.000 0.499 338 G N -0.442 108.559 108.800 0.335 0.000 2.500 338 G HA2 0.425 4.323 3.960 -0.103 0.000 0.299 338 G HA3 0.425 4.323 3.960 -0.103 0.000 0.299 338 G C -1.973 172.933 174.900 0.009 0.000 1.242 338 G CA -0.118 44.953 45.100 -0.048 0.000 0.859 338 G HN 0.071 nan 8.290 nan 0.000 0.481 339 V N -0.261 119.341 119.914 -0.521 0.000 3.048 339 V HA 0.654 4.712 4.120 -0.103 0.000 0.303 339 V C -1.079 174.957 176.094 -0.098 0.000 1.214 339 V CA -0.855 61.369 62.300 -0.128 0.000 0.984 339 V CB 1.901 33.658 31.823 -0.109 0.000 1.054 339 V HN 0.772 nan 8.190 nan 0.000 0.430 340 L N 6.388 127.685 121.223 0.123 0.000 2.331 340 L HA 0.554 4.832 4.340 -0.103 0.000 0.278 340 L C -0.005 176.939 176.870 0.123 0.000 1.106 340 L CA -0.147 54.808 54.840 0.192 0.000 0.824 340 L CB 1.069 43.250 42.059 0.202 0.000 1.142 340 L HN 0.652 nan 8.230 nan 0.000 0.443 341 I N -0.984 119.677 120.570 0.152 0.000 2.892 341 I HA 0.535 4.643 4.170 -0.103 0.000 0.306 341 I C 0.023 176.247 176.117 0.179 0.000 1.078 341 I CA -0.909 60.477 61.300 0.143 0.000 1.032 341 I CB 2.020 40.108 38.000 0.147 0.000 1.229 341 I HN 0.555 nan 8.210 nan 0.000 0.435 342 S N 2.553 118.356 115.700 0.173 0.000 3.477 342 S HA -0.158 4.250 4.470 -0.103 0.000 0.426 342 S C 0.380 175.064 174.600 0.140 0.000 0.874 342 S CA 1.137 59.452 58.200 0.191 0.000 1.341 342 S CB -1.508 61.871 63.200 0.298 0.000 0.917 342 S HN 0.978 nan 8.310 nan 0.000 0.607 343 E N -0.653 119.609 120.200 0.104 0.000 2.325 343 E HA -0.298 3.990 4.350 -0.103 0.000 0.232 343 E C 1.124 177.780 176.600 0.094 0.000 1.276 343 E CA 0.848 57.298 56.400 0.083 0.000 0.717 343 E CB -1.927 27.813 29.700 0.067 0.000 1.192 343 E HN 1.675 nan 8.360 nan 0.000 0.380 344 G N -0.315 108.555 108.800 0.117 0.000 2.159 344 G HA2 -0.410 3.488 3.960 -0.103 0.000 0.256 344 G HA3 -0.410 3.488 3.960 -0.103 0.000 0.256 344 G C 0.660 175.643 174.900 0.137 0.000 0.977 344 G CA 0.598 45.776 45.100 0.130 0.000 0.652 344 G HN 0.446 nan 8.290 nan 0.000 0.531 345 Q N -0.286 119.597 119.800 0.139 0.000 2.230 345 Q HA 0.268 4.546 4.340 -0.103 0.000 0.202 345 Q C 1.617 177.732 176.000 0.193 0.000 0.963 345 Q CA 1.017 56.902 55.803 0.137 0.000 0.866 345 Q CB 0.173 28.977 28.738 0.111 0.000 0.931 345 Q HN 0.691 nan 8.270 nan 0.000 0.452 346 G N -0.453 108.486 108.800 0.232 0.000 2.630 346 G HA2 0.550 4.448 3.960 -0.103 0.000 0.296 346 G HA3 0.550 4.448 3.960 -0.103 0.000 0.296 346 G C -1.906 173.182 174.900 0.312 0.000 1.285 346 G CA -0.574 44.695 45.100 0.283 0.000 0.958 346 G HN 0.121 nan 8.290 nan 0.000 0.479 347 F N 0.882 120.898 119.950 0.108 0.000 2.730 347 F HA 0.593 5.060 4.527 -0.101 0.000 0.335 347 F C -0.491 175.358 175.800 0.081 0.000 1.212 347 F CA -0.930 57.127 58.000 0.094 0.000 1.016 347 F CB 1.832 40.870 39.000 0.065 0.000 1.290 347 F HN 0.457 nan 8.300 nan 0.000 0.495 348 M N 5.982 125.434 119.600 -0.246 0.000 2.209 348 M HA 0.363 4.781 4.480 -0.103 0.000 0.355 348 M C -0.012 176.099 176.300 -0.314 0.000 1.171 348 M CA -0.397 54.817 55.300 -0.143 0.000 1.069 348 M CB 1.379 34.010 32.600 0.051 0.000 1.622 348 M HN 0.764 nan 8.290 nan 0.000 0.459 349 T N 1.019 115.531 114.554 -0.071 0.000 2.899 349 T HA 0.229 4.517 4.350 -0.103 0.000 0.295 349 T C 0.828 175.552 174.700 0.039 0.000 1.033 349 T CA -0.573 61.518 62.100 -0.015 0.000 1.084 349 T CB 1.095 70.051 68.868 0.147 0.000 0.979 349 T HN 0.924 nan 8.240 nan 0.000 0.532 350 R N 0.861 121.275 120.500 -0.143 0.000 2.092 350 R HA -0.087 4.190 4.340 -0.103 0.000 0.231 350 R C 2.245 178.442 176.300 -0.171 0.000 1.119 350 R CA 1.627 57.459 56.100 -0.448 0.000 0.970 350 R CB -0.385 29.189 30.300 -1.210 0.000 0.864 350 R HN 0.909 nan 8.270 nan 0.000 0.440 351 E N -0.420 119.745 120.200 -0.057 0.000 2.077 351 E HA -0.232 4.056 4.350 -0.103 0.000 0.193 351 E C 1.595 178.255 176.600 0.100 0.000 0.989 351 E CA 1.313 57.725 56.400 0.020 0.000 0.800 351 E CB -0.197 29.539 29.700 0.060 0.000 0.746 351 E HN 0.416 nan 8.360 nan 0.000 0.452 352 F N 1.346 121.307 119.950 0.019 0.000 2.051 352 F HA -0.165 4.303 4.527 -0.098 0.000 0.296 352 F C 2.040 177.869 175.800 0.048 0.000 1.122 352 F CA 1.411 59.434 58.000 0.038 0.000 1.201 352 F CB -0.476 38.552 39.000 0.047 0.000 0.978 352 F HN -0.019 nan 8.300 nan 0.000 0.472 353 L N 0.229 121.458 121.223 0.010 0.000 2.081 353 L HA -0.279 3.999 4.340 -0.103 0.000 0.212 353 L C 2.584 179.425 176.870 -0.048 0.000 1.080 353 L CA 1.839 56.658 54.840 -0.035 0.000 0.754 353 L CB -0.715 41.453 42.059 0.181 0.000 0.893 353 L HN 0.149 nan 8.230 nan 0.000 0.433 354 K N -0.032 120.350 120.400 -0.030 0.000 2.057 354 K HA -0.174 4.084 4.320 -0.103 0.000 0.207 354 K C 2.110 178.677 176.600 -0.055 0.000 1.049 354 K CA 1.577 57.847 56.287 -0.029 0.000 0.931 354 K CB -0.082 32.396 32.500 -0.036 0.000 0.714 354 K HN 0.327 nan 8.250 nan 0.000 0.440 355 S N 0.454 116.100 115.700 -0.091 0.000 2.660 355 S HA 0.017 4.425 4.470 -0.103 0.000 0.228 355 S C 0.515 175.033 174.600 -0.137 0.000 0.966 355 S CA -0.111 58.035 58.200 -0.090 0.000 0.940 355 S CB -0.545 62.624 63.200 -0.052 0.000 0.773 355 S HN 0.128 nan 8.310 nan 0.000 0.535 356 L N 2.719 123.847 121.223 -0.159 0.000 2.397 356 L HA 0.350 4.628 4.340 -0.103 0.000 0.271 356 L C 0.914 177.787 176.870 0.005 0.000 1.148 356 L CA -0.906 53.868 54.840 -0.110 0.000 0.825 356 L CB 0.563 42.576 42.059 -0.078 0.000 1.117 356 L HN 0.385 nan 8.230 nan 0.000 0.456 357 R N 2.857 123.377 120.500 0.034 0.000 2.697 357 R HA 0.072 4.350 4.340 -0.103 0.000 0.265 357 R C -0.582 175.783 176.300 0.107 0.000 1.009 357 R CA -0.154 55.983 56.100 0.063 0.000 1.099 357 R CB 0.249 30.591 30.300 0.070 0.000 0.965 357 R HN 0.401 nan 8.270 nan 0.000 0.428 358 K N 2.960 123.377 120.400 0.028 0.000 2.319 358 K HA 0.059 4.317 4.320 -0.103 0.000 0.265 358 K C -1.799 174.751 176.600 -0.085 0.000 1.000 358 K CA -1.421 54.839 56.287 -0.046 0.000 0.943 358 K CB 0.599 33.050 32.500 -0.080 0.000 0.950 358 K HN 0.550 nan 8.250 nan 0.000 0.485 359 P HA 0.047 nan 4.420 nan 0.000 0.249 359 P C 0.266 177.357 177.300 -0.349 0.000 1.229 359 P CA 0.427 63.286 63.100 -0.401 0.000 0.788 359 P CB 0.089 31.458 31.700 -0.551 0.000 1.072 360 F N 0.077 120.059 119.950 0.053 0.000 2.407 360 F HA 0.092 4.580 4.527 -0.065 0.000 0.299 360 F C 2.454 178.347 175.800 0.155 0.000 1.097 360 F CA 1.173 59.309 58.000 0.226 0.000 1.422 360 F CB -1.394 37.672 39.000 0.110 0.000 1.067 360 F HN -0.008 nan 8.300 nan 0.000 0.539 361 G N -0.736 108.160 108.800 0.160 0.000 2.509 361 G HA2 -0.171 3.727 3.960 -0.103 0.000 0.218 361 G HA3 -0.171 3.727 3.960 -0.103 0.000 0.218 361 G C 1.122 176.046 174.900 0.039 0.000 1.124 361 G CA 0.770 45.911 45.100 0.068 0.000 0.776 361 G HN 0.213 nan 8.290 nan 0.000 0.547 362 D N -0.725 119.650 120.400 -0.041 0.000 2.349 362 D HA 0.129 4.707 4.640 -0.103 0.000 0.214 362 D C 1.392 177.597 176.300 -0.158 0.000 1.063 362 D CA -0.231 53.683 54.000 -0.142 0.000 0.847 362 D CB 0.098 40.728 40.800 -0.282 0.000 0.933 362 D HN 0.272 nan 8.370 nan 0.000 0.513 363 F N 0.298 120.265 119.950 0.029 0.000 2.234 363 F HA -0.000 4.460 4.527 -0.111 0.000 0.296 363 F C 2.230 178.086 175.800 0.093 0.000 1.089 363 F CA 0.773 58.815 58.000 0.070 0.000 1.343 363 F CB 0.097 39.194 39.000 0.163 0.000 1.040 363 F HN -0.086 nan 8.300 nan 0.000 0.498 364 M N -0.940 118.843 119.600 0.304 0.000 2.486 364 M HA -0.002 4.416 4.480 -0.103 0.000 0.264 364 M C 1.973 178.460 176.300 0.311 0.000 1.125 364 M CA 0.802 56.258 55.300 0.260 0.000 1.144 364 M CB -0.885 31.914 32.600 0.332 0.000 1.353 364 M HN 0.007 nan 8.290 nan 0.000 0.466 365 E N 1.308 121.670 120.200 0.270 0.000 2.058 365 E HA -0.135 4.153 4.350 -0.103 0.000 0.194 365 E C -0.901 175.815 176.600 0.194 0.000 0.997 365 E CA 1.849 58.396 56.400 0.245 0.000 0.801 365 E CB -1.195 28.564 29.700 0.099 0.000 0.746 365 E HN 0.237 nan 8.360 nan 0.000 0.450 366 P HA -0.196 nan 4.420 nan 0.000 0.215 366 P C 0.811 178.148 177.300 0.061 0.000 1.153 366 P CA 1.554 64.689 63.100 0.059 0.000 0.853 366 P CB -0.032 31.662 31.700 -0.011 0.000 0.788 367 K N -0.475 119.909 120.400 -0.026 0.000 1.991 367 K HA -0.139 4.119 4.320 -0.103 0.000 0.212 367 K C 2.220 178.854 176.600 0.057 0.000 1.049 367 K CA 1.195 57.412 56.287 -0.115 0.000 0.932 367 K CB -1.505 30.823 32.500 -0.288 0.000 0.717 367 K HN 0.124 nan 8.250 nan 0.000 0.441 368 F N 2.211 122.208 119.950 0.078 0.000 2.045 368 F HA -0.253 4.210 4.527 -0.107 0.000 0.297 368 F C 2.575 178.444 175.800 0.115 0.000 1.114 368 F CA 1.724 59.783 58.000 0.098 0.000 1.207 368 F CB -0.786 38.255 39.000 0.067 0.000 0.964 368 F HN 0.229 nan 8.300 nan 0.000 0.486 369 E N -1.007 119.381 120.200 0.314 0.000 2.136 369 E HA -0.311 3.977 4.350 -0.103 0.000 0.202 369 E C 2.093 178.819 176.600 0.210 0.000 1.019 369 E CA 1.849 58.373 56.400 0.207 0.000 0.819 369 E CB -0.499 29.291 29.700 0.151 0.000 0.739 369 E HN 0.504 nan 8.360 nan 0.000 0.458 370 F N 0.555 120.552 119.950 0.079 0.000 2.187 370 F HA -0.018 4.448 4.527 -0.102 0.000 0.295 370 F C 2.148 178.016 175.800 0.113 0.000 1.091 370 F CA 1.196 59.239 58.000 0.071 0.000 1.308 370 F CB -0.152 38.858 39.000 0.018 0.000 1.030 370 F HN -0.059 nan 8.300 nan 0.000 0.487 371 A N 0.083 123.062 122.820 0.265 0.000 1.930 371 A HA -0.083 4.175 4.320 -0.103 0.000 0.217 371 A C 2.240 179.887 177.584 0.105 0.000 1.175 371 A CA 1.779 53.931 52.037 0.193 0.000 0.627 371 A CB -1.337 17.783 19.000 0.200 0.000 0.815 371 A HN 0.293 nan 8.150 nan 0.000 0.443 372 V N 0.146 120.133 119.914 0.121 0.000 2.295 372 V HA -0.278 3.780 4.120 -0.103 0.000 0.246 372 V C 2.482 178.580 176.094 0.008 0.000 1.049 372 V CA 2.373 64.725 62.300 0.088 0.000 1.024 372 V CB -0.648 31.241 31.823 0.110 0.000 0.648 372 V HN 0.538 nan 8.190 nan 0.000 0.447 373 K N -0.825 119.554 120.400 -0.035 0.000 2.002 373 K HA -0.202 4.055 4.320 -0.103 0.000 0.209 373 K C 2.121 178.624 176.600 -0.161 0.000 1.048 373 K CA 2.019 58.247 56.287 -0.098 0.000 0.930 373 K CB -0.404 32.034 32.500 -0.104 0.000 0.714 373 K HN 0.405 nan 8.250 nan 0.000 0.438 374 F N 2.675 122.342 119.950 -0.471 0.000 2.161 374 F HA -0.204 4.262 4.527 -0.101 0.000 0.300 374 F C 1.693 177.339 175.800 -0.256 0.000 1.089 374 F CA 1.432 59.138 58.000 -0.490 0.000 1.282 374 F CB -0.116 38.406 39.000 -0.796 0.000 1.010 374 F HN 0.061 nan 8.300 nan 0.000 0.485 375 N N 0.578 119.239 118.700 -0.065 0.000 2.381 375 N HA -0.072 4.606 4.740 -0.103 0.000 0.182 375 N C 1.924 177.353 175.510 -0.135 0.000 1.025 375 N CA 1.044 54.046 53.050 -0.080 0.000 0.888 375 N CB -0.666 37.847 38.487 0.043 0.000 0.965 375 N HN 0.383 nan 8.380 nan 0.000 0.438 376 A N 0.775 123.515 122.820 -0.134 0.000 2.070 376 A HA -0.048 4.210 4.320 -0.103 0.000 0.220 376 A C 2.068 179.548 177.584 -0.174 0.000 1.159 376 A CA 0.776 52.740 52.037 -0.121 0.000 0.656 376 A CB -0.570 18.373 19.000 -0.096 0.000 0.800 376 A HN 0.252 nan 8.150 nan 0.000 0.453 377 L N -1.125 119.924 121.223 -0.291 0.000 2.478 377 L HA -0.021 4.257 4.340 -0.103 0.000 0.223 377 L C 0.320 176.999 176.870 -0.319 0.000 1.140 377 L CA 0.459 55.089 54.840 -0.350 0.000 0.842 377 L CB -0.639 41.102 42.059 -0.530 0.000 0.953 377 L HN 0.442 nan 8.230 nan 0.000 0.452 378 E N 0.892 120.945 120.200 -0.245 0.000 2.297 378 E HA -0.217 4.071 4.350 -0.103 0.000 0.228 378 E C -0.172 176.380 176.600 -0.079 0.000 1.213 378 E CA 0.037 56.365 56.400 -0.120 0.000 0.712 378 E CB -1.536 28.142 29.700 -0.036 0.000 1.202 378 E HN 0.457 nan 8.360 nan 0.000 0.376 379 L N 0.859 121.948 121.223 -0.222 0.000 2.464 379 L HA 0.151 4.429 4.340 -0.103 0.000 0.264 379 L C 1.015 177.883 176.870 -0.004 0.000 1.199 379 L CA 0.135 54.895 54.840 -0.133 0.000 0.818 379 L CB 0.259 42.144 42.059 -0.290 0.000 1.102 379 L HN 0.187 nan 8.230 nan 0.000 0.473 380 D N -1.635 118.794 120.400 0.048 0.000 2.654 380 D HA 0.136 4.714 4.640 -0.103 0.000 0.255 380 D C 0.146 176.453 176.300 0.013 0.000 1.101 380 D CA -0.618 53.402 54.000 0.033 0.000 1.116 380 D CB 0.528 41.336 40.800 0.013 0.000 1.348 380 D HN 0.331 nan 8.370 nan 0.000 0.609 381 D N -0.758 119.666 120.400 0.040 0.000 2.218 381 D HA -0.136 4.442 4.640 -0.103 0.000 0.204 381 D C 1.768 177.967 176.300 -0.167 0.000 0.976 381 D CA 1.708 55.709 54.000 0.002 0.000 0.853 381 D CB -0.015 40.963 40.800 0.297 0.000 0.939 381 D HN 0.459 nan 8.370 nan 0.000 0.481 382 S N 0.234 115.858 115.700 -0.126 0.000 2.436 382 S HA -0.080 4.328 4.470 -0.103 0.000 0.228 382 S C 1.409 175.953 174.600 -0.094 0.000 1.014 382 S CA 0.540 58.611 58.200 -0.215 0.000 0.950 382 S CB 0.220 63.124 63.200 -0.493 0.000 0.784 382 S HN 0.002 nan 8.310 nan 0.000 0.504 383 D N 2.014 122.386 120.400 -0.046 0.000 2.120 383 D HA 0.112 4.690 4.640 -0.103 0.000 0.202 383 D C 2.011 178.348 176.300 0.061 0.000 0.972 383 D CA 0.798 54.818 54.000 0.033 0.000 0.837 383 D CB -0.433 40.402 40.800 0.058 0.000 0.989 383 D HN 0.357 nan 8.370 nan 0.000 0.469 384 L N 1.118 122.342 121.223 0.001 0.000 2.131 384 L HA -0.149 4.129 4.340 -0.103 0.000 0.210 384 L C 2.563 179.473 176.870 0.068 0.000 1.092 384 L CA 0.962 55.865 54.840 0.104 0.000 0.759 384 L CB -0.446 41.667 42.059 0.089 0.000 0.903 384 L HN -0.041 nan 8.230 nan 0.000 0.435 385 A N 0.830 123.508 122.820 -0.236 0.000 1.859 385 A HA -0.240 4.018 4.320 -0.103 0.000 0.217 385 A C 2.202 179.918 177.584 0.219 0.000 1.198 385 A CA 2.076 54.036 52.037 -0.128 0.000 0.629 385 A CB -0.799 18.118 19.000 -0.138 0.000 0.830 385 A HN 0.371 nan 8.150 nan 0.000 0.446 386 I N -2.019 118.670 120.570 0.198 0.000 2.226 386 I HA -0.209 3.899 4.170 -0.103 0.000 0.245 386 I C 2.379 178.663 176.117 0.280 0.000 1.100 386 I CA 1.548 62.991 61.300 0.238 0.000 1.374 386 I CB -0.503 37.614 38.000 0.194 0.000 1.057 386 I HN 0.408 nan 8.210 nan 0.000 0.413 387 F N 1.981 122.018 119.950 0.144 0.000 2.115 387 F HA -0.265 4.200 4.527 -0.104 0.000 0.300 387 F C 2.241 178.138 175.800 0.162 0.000 1.092 387 F CA 1.686 59.782 58.000 0.160 0.000 1.245 387 F CB -0.335 38.770 39.000 0.176 0.000 0.995 387 F HN -0.078 nan 8.300 nan 0.000 0.481 388 I N -0.309 120.338 120.570 0.127 0.000 2.353 388 I HA -0.231 3.877 4.170 -0.103 0.000 0.248 388 I C 2.653 178.839 176.117 0.115 0.000 1.119 388 I CA 0.956 62.279 61.300 0.039 0.000 1.417 388 I CB -0.828 37.257 38.000 0.140 0.000 1.078 388 I HN 0.230 nan 8.210 nan 0.000 0.421 389 A N 0.652 123.620 122.820 0.247 0.000 1.865 389 A HA -0.201 4.057 4.320 -0.103 0.000 0.217 389 A C 2.419 180.048 177.584 0.075 0.000 1.191 389 A CA 2.084 54.223 52.037 0.169 0.000 0.623 389 A CB -1.127 17.978 19.000 0.174 0.000 0.826 389 A HN 0.217 nan 8.150 nan 0.000 0.444 390 V N 0.383 120.332 119.914 0.057 0.000 2.231 390 V HA -0.371 3.687 4.120 -0.103 0.000 0.250 390 V C 2.453 178.522 176.094 -0.041 0.000 1.058 390 V CA 2.425 64.738 62.300 0.021 0.000 1.022 390 V CB -0.862 30.981 31.823 0.033 0.000 0.640 390 V HN 0.603 nan 8.190 nan 0.000 0.445 391 I N -0.546 119.932 120.570 -0.154 0.000 2.118 391 I HA -0.314 3.794 4.170 -0.103 0.000 0.241 391 I C 2.327 178.419 176.117 -0.042 0.000 1.070 391 I CA 2.081 63.286 61.300 -0.159 0.000 1.327 391 I CB -0.432 37.397 38.000 -0.284 0.000 1.034 391 I HN 0.247 nan 8.210 nan 0.000 0.405 392 I N 0.120 120.688 120.570 -0.004 0.000 2.163 392 I HA -0.250 3.858 4.170 -0.103 0.000 0.243 392 I C 1.178 177.353 176.117 0.097 0.000 1.085 392 I CA 1.006 62.337 61.300 0.051 0.000 1.347 392 I CB -0.126 37.895 38.000 0.035 0.000 1.044 392 I HN 0.174 nan 8.210 nan 0.000 0.408 393 L N 2.087 123.364 121.223 0.089 0.000 2.796 393 L HA 0.154 4.432 4.340 -0.103 0.000 0.235 393 L C 0.236 177.141 176.870 0.057 0.000 1.344 393 L CA 0.379 55.281 54.840 0.103 0.000 1.245 393 L CB -1.176 40.948 42.059 0.109 0.000 1.556 393 L HN 0.180 nan 8.230 nan 0.000 0.423 394 S N -1.868 113.855 115.700 0.039 0.000 2.461 394 S HA 0.411 4.819 4.470 -0.103 0.000 0.322 394 S C 1.188 175.786 174.600 -0.004 0.000 1.063 394 S CA -0.514 57.693 58.200 0.012 0.000 1.120 394 S CB 1.412 64.610 63.200 -0.004 0.000 0.968 394 S HN 0.472 nan 8.310 nan 0.000 0.467 395 G N 1.756 110.554 108.800 -0.004 0.000 3.094 395 G HA2 0.012 3.910 3.960 -0.103 0.000 0.208 395 G HA3 0.012 3.910 3.960 -0.103 0.000 0.208 395 G C 0.583 175.461 174.900 -0.037 0.000 1.189 395 G CA 0.106 45.196 45.100 -0.018 0.000 0.856 395 G HN 0.872 nan 8.290 nan 0.000 0.510 396 D N -0.246 120.124 120.400 -0.050 0.000 2.525 396 D HA 0.068 4.646 4.640 -0.103 0.000 0.229 396 D C 0.207 176.430 176.300 -0.128 0.000 1.202 396 D CA -0.530 53.429 54.000 -0.068 0.000 0.828 396 D CB 0.413 41.186 40.800 -0.045 0.000 1.008 396 D HN -0.072 nan 8.370 nan 0.000 0.493 397 R N 1.491 121.886 120.500 -0.175 0.000 2.441 397 R HA 0.366 4.644 4.340 -0.103 0.000 0.284 397 R C -2.421 173.676 176.300 -0.338 0.000 1.070 397 R CA -2.156 53.725 56.100 -0.365 0.000 1.047 397 R CB -0.240 29.838 30.300 -0.370 0.000 1.016 397 R HN 0.070 nan 8.270 nan 0.000 0.477 398 P HA 0.020 nan 4.420 nan 0.000 0.262 398 P C 0.561 177.799 177.300 -0.102 0.000 1.182 398 P CA 0.730 63.704 63.100 -0.210 0.000 0.761 398 P CB 0.405 32.019 31.700 -0.143 0.000 0.795 399 G N 2.308 111.080 108.800 -0.046 0.000 2.153 399 G HA2 -0.278 3.620 3.960 -0.103 0.000 0.252 399 G HA3 -0.278 3.620 3.960 -0.103 0.000 0.252 399 G C 0.043 174.937 174.900 -0.011 0.000 0.994 399 G CA -0.389 44.706 45.100 -0.009 0.000 0.698 399 G HN 0.468 nan 8.290 nan 0.000 0.521 400 L N -0.054 121.148 121.223 -0.034 0.000 2.490 400 L HA 0.205 4.483 4.340 -0.103 0.000 0.274 400 L C 2.184 179.041 176.870 -0.023 0.000 1.201 400 L CA -0.420 54.403 54.840 -0.028 0.000 0.869 400 L CB 0.536 42.569 42.059 -0.042 0.000 1.123 400 L HN 0.140 nan 8.230 nan 0.000 0.484 401 L N 2.455 123.665 121.223 -0.021 0.000 2.034 401 L HA -0.039 4.239 4.340 -0.103 0.000 0.203 401 L C 0.679 177.536 176.870 -0.023 0.000 1.074 401 L CA 0.830 55.658 54.840 -0.020 0.000 0.748 401 L CB -0.259 41.788 42.059 -0.020 0.000 0.905 401 L HN 0.769 nan 8.230 nan 0.000 0.439 402 N N -1.004 117.679 118.700 -0.029 0.000 2.491 402 N HA 0.153 4.831 4.740 -0.103 0.000 0.274 402 N C 0.177 175.670 175.510 -0.028 0.000 1.023 402 N CA -0.366 52.668 53.050 -0.027 0.000 0.902 402 N CB 2.030 40.502 38.487 -0.025 0.000 1.267 402 N HN -0.218 nan 8.380 nan 0.000 0.503 403 V N 2.015 121.915 119.914 -0.023 0.000 2.358 403 V HA -0.235 3.823 4.120 -0.103 0.000 0.246 403 V C 2.494 178.580 176.094 -0.015 0.000 1.047 403 V CA 1.760 64.047 62.300 -0.020 0.000 1.035 403 V CB -0.621 31.191 31.823 -0.018 0.000 0.658 403 V HN 0.683 nan 8.190 nan 0.000 0.452 404 K N 1.497 121.889 120.400 -0.013 0.000 2.071 404 K HA -0.210 4.048 4.320 -0.103 0.000 0.217 404 K C -0.349 176.246 176.600 -0.008 0.000 1.054 404 K CA 2.693 58.974 56.287 -0.009 0.000 0.937 404 K CB -1.668 30.827 32.500 -0.009 0.000 0.719 404 K HN 0.436 nan 8.250 nan 0.000 0.454 405 P HA 0.060 nan 4.420 nan 0.000 0.235 405 P C 1.183 178.478 177.300 -0.009 0.000 1.177 405 P CA 0.900 63.992 63.100 -0.014 0.000 0.785 405 P CB 0.076 31.761 31.700 -0.026 0.000 0.885 406 I N 0.064 120.628 120.570 -0.011 0.000 2.202 406 I HA -0.192 3.916 4.170 -0.103 0.000 0.242 406 I C 2.397 178.524 176.117 0.018 0.000 1.091 406 I CA 1.483 62.785 61.300 0.004 0.000 1.368 406 I CB -0.555 37.445 38.000 -0.000 0.000 1.058 406 I HN -0.070 nan 8.210 nan 0.000 0.410 407 E N 0.836 121.043 120.200 0.012 0.000 2.085 407 E HA -0.249 4.039 4.350 -0.103 0.000 0.194 407 E C 1.747 178.361 176.600 0.023 0.000 0.994 407 E CA 1.493 57.904 56.400 0.019 0.000 0.801 407 E CB -0.014 29.694 29.700 0.014 0.000 0.743 407 E HN 0.385 nan 8.360 nan 0.000 0.453 408 D N 0.436 120.846 120.400 0.016 0.000 2.154 408 D HA -0.216 4.362 4.640 -0.103 0.000 0.190 408 D C 1.862 178.177 176.300 0.024 0.000 1.003 408 D CA 1.071 55.081 54.000 0.016 0.000 0.849 408 D CB -0.208 40.597 40.800 0.008 0.000 0.942 408 D HN 0.151 nan 8.370 nan 0.000 0.446 409 I N 0.666 121.253 120.570 0.028 0.000 2.142 409 I HA -0.221 3.887 4.170 -0.103 0.000 0.240 409 I C 2.515 178.663 176.117 0.052 0.000 1.078 409 I CA 1.078 62.402 61.300 0.041 0.000 1.343 409 I CB -1.338 36.695 38.000 0.054 0.000 1.046 409 I HN 0.158 nan 8.210 nan 0.000 0.405 410 Q N 0.662 120.495 119.800 0.055 0.000 2.096 410 Q HA -0.249 4.029 4.340 -0.103 0.000 0.204 410 Q C 1.799 177.843 176.000 0.072 0.000 0.982 410 Q CA 1.905 57.747 55.803 0.065 0.000 0.850 410 Q CB 0.060 28.832 28.738 0.058 0.000 0.901 410 Q HN 0.433 nan 8.270 nan 0.000 0.422 411 D N 0.309 120.745 120.400 0.060 0.000 2.103 411 D HA -0.197 4.381 4.640 -0.103 0.000 0.190 411 D C 1.548 177.884 176.300 0.060 0.000 0.997 411 D CA 1.626 55.663 54.000 0.062 0.000 0.833 411 D CB -0.657 40.171 40.800 0.046 0.000 0.961 411 D HN 0.412 nan 8.370 nan 0.000 0.447 412 N N 0.127 118.855 118.700 0.047 0.000 2.037 412 N HA -0.172 4.506 4.740 -0.103 0.000 0.196 412 N C 2.070 177.613 175.510 0.055 0.000 1.034 412 N CA 0.777 53.851 53.050 0.041 0.000 0.861 412 N CB -0.228 38.279 38.487 0.033 0.000 1.039 412 N HN 0.121 nan 8.380 nan 0.000 0.427 413 L N 0.790 122.057 121.223 0.073 0.000 2.042 413 L HA -0.186 4.092 4.340 -0.103 0.000 0.210 413 L C 2.260 179.201 176.870 0.120 0.000 1.076 413 L CA 0.945 55.843 54.840 0.097 0.000 0.749 413 L CB -0.448 41.673 42.059 0.103 0.000 0.893 413 L HN 0.230 nan 8.230 nan 0.000 0.432 414 L N -0.896 120.408 121.223 0.135 0.000 2.017 414 L HA -0.256 4.021 4.340 -0.103 0.000 0.208 414 L C 2.740 179.654 176.870 0.074 0.000 1.073 414 L CA 1.290 56.252 54.840 0.203 0.000 0.745 414 L CB -0.475 41.731 42.059 0.246 0.000 0.894 414 L HN 0.309 nan 8.230 nan 0.000 0.432 415 Q N -0.513 119.302 119.800 0.025 0.000 2.096 415 Q HA -0.296 3.982 4.340 -0.103 0.000 0.208 415 Q C 2.281 178.247 176.000 -0.056 0.000 0.993 415 Q CA 2.142 57.918 55.803 -0.046 0.000 0.862 415 Q CB -0.203 28.527 28.738 -0.012 0.000 0.915 415 Q HN 0.593 nan 8.270 nan 0.000 0.416 416 A N 0.133 122.956 122.820 0.005 0.000 1.930 416 A HA -0.161 4.096 4.320 -0.103 0.000 0.217 416 A C 1.900 179.500 177.584 0.027 0.000 1.175 416 A CA 1.092 53.142 52.037 0.021 0.000 0.627 416 A CB -0.529 18.506 19.000 0.058 0.000 0.815 416 A HN 0.417 nan 8.150 nan 0.000 0.443 417 L N 0.109 121.369 121.223 0.063 0.000 2.056 417 L HA -0.087 4.191 4.340 -0.103 0.000 0.207 417 L C 2.172 179.042 176.870 0.001 0.000 1.078 417 L CA 2.591 57.507 54.840 0.125 0.000 0.749 417 L CB -0.755 41.487 42.059 0.305 0.000 0.901 417 L HN 0.594 nan 8.230 nan 0.000 0.433 418 E N -0.996 119.026 120.200 -0.298 0.000 2.072 418 E HA -0.243 4.045 4.350 -0.103 0.000 0.191 418 E C 2.169 178.627 176.600 -0.237 0.000 0.985 418 E CA 1.250 57.291 56.400 -0.598 0.000 0.801 418 E CB -0.165 28.900 29.700 -1.058 0.000 0.750 418 E HN 0.406 nan 8.360 nan 0.000 0.452 419 L N 1.258 122.389 121.223 -0.153 0.000 2.027 419 L HA -0.190 4.088 4.340 -0.103 0.000 0.206 419 L C 2.436 179.285 176.870 -0.036 0.000 1.074 419 L CA 1.977 56.769 54.840 -0.080 0.000 0.745 419 L CB -0.874 41.151 42.059 -0.057 0.000 0.898 419 L HN 0.153 nan 8.230 nan 0.000 0.433 420 Q N -0.146 119.648 119.800 -0.011 0.000 2.045 420 Q HA -0.230 4.048 4.340 -0.103 0.000 0.206 420 Q C 2.108 178.134 176.000 0.043 0.000 0.991 420 Q CA 2.530 58.343 55.803 0.016 0.000 0.851 420 Q CB -0.707 28.057 28.738 0.042 0.000 0.911 420 Q HN 0.619 nan 8.270 nan 0.000 0.418 421 L N 0.118 121.385 121.223 0.072 0.000 2.083 421 L HA -0.165 4.113 4.340 -0.103 0.000 0.209 421 L C 2.653 179.582 176.870 0.099 0.000 1.083 421 L CA 1.581 56.502 54.840 0.136 0.000 0.752 421 L CB -0.673 41.452 42.059 0.110 0.000 0.899 421 L HN 0.291 nan 8.230 nan 0.000 0.433 422 K N 0.375 120.790 120.400 0.024 0.000 2.032 422 K HA -0.208 4.050 4.320 -0.103 0.000 0.209 422 K C 2.103 178.707 176.600 0.006 0.000 1.048 422 K CA 1.386 57.677 56.287 0.007 0.000 0.927 422 K CB 0.066 32.549 32.500 -0.029 0.000 0.712 422 K HN 0.162 nan 8.250 nan 0.000 0.441 423 L N 1.137 122.354 121.223 -0.010 0.000 2.109 423 L HA -0.099 4.179 4.340 -0.103 0.000 0.207 423 L C 2.116 178.948 176.870 -0.064 0.000 1.086 423 L CA 1.440 56.261 54.840 -0.032 0.000 0.760 423 L CB -1.483 40.553 42.059 -0.038 0.000 0.910 423 L HN 0.295 nan 8.230 nan 0.000 0.437 424 N N -0.835 117.820 118.700 -0.074 0.000 2.395 424 N HA -0.091 4.587 4.740 -0.103 0.000 0.175 424 N C 0.578 175.814 175.510 -0.458 0.000 1.029 424 N CA 0.760 53.668 53.050 -0.237 0.000 0.897 424 N CB 0.280 38.638 38.487 -0.215 0.000 0.991 424 N HN 0.350 nan 8.380 nan 0.000 0.441 425 H N -0.635 118.410 119.070 -0.042 0.000 2.386 425 H HA 0.254 4.748 4.556 -0.103 0.000 0.232 425 H C -1.775 173.535 175.328 -0.030 0.000 1.416 425 H CA -1.185 54.839 56.048 -0.040 0.000 1.285 425 H CB 1.371 31.106 29.762 -0.045 0.000 1.625 425 H HN 0.288 nan 8.280 nan 0.000 0.521 426 P HA -0.084 nan 4.420 nan 0.000 0.225 426 P C 0.788 178.099 177.300 0.020 0.000 1.156 426 P CA 0.804 63.914 63.100 0.016 0.000 0.787 426 P CB 0.539 32.232 31.700 -0.011 0.000 0.802 427 E N 0.788 121.001 120.200 0.022 0.000 2.321 427 E HA 0.108 4.396 4.350 -0.103 0.000 0.189 427 E C 0.087 176.700 176.600 0.022 0.000 1.125 427 E CA 0.243 56.652 56.400 0.016 0.000 1.005 427 E CB -0.465 29.240 29.700 0.008 0.000 1.140 427 E HN 0.316 nan 8.360 nan 0.000 0.457 428 S N -1.381 114.337 115.700 0.030 0.000 2.511 428 S HA 0.223 4.631 4.470 -0.103 0.000 0.283 428 S C -0.387 174.226 174.600 0.022 0.000 1.078 428 S CA -0.783 57.428 58.200 0.019 0.000 0.994 428 S CB 1.186 64.389 63.200 0.006 0.000 1.171 428 S HN -0.016 nan 8.310 nan 0.000 0.444 429 S N 1.410 117.122 115.700 0.020 0.000 2.632 429 S HA 0.498 4.906 4.470 -0.103 0.000 0.267 429 S C 0.981 175.595 174.600 0.024 0.000 1.193 429 S CA 0.727 58.945 58.200 0.031 0.000 1.003 429 S CB 0.276 63.495 63.200 0.031 0.000 1.073 429 S HN 0.975 nan 8.310 nan 0.000 0.553 430 Q N -1.717 118.109 119.800 0.044 0.000 2.325 430 Q HA -0.219 4.059 4.340 -0.103 0.000 0.153 430 Q C 0.894 176.904 176.000 0.015 0.000 0.593 430 Q CA 1.134 56.955 55.803 0.030 0.000 1.337 430 Q CB -1.480 27.260 28.738 0.004 0.000 1.265 430 Q HN 0.615 nan 8.270 nan 0.000 0.987 431 L N 0.462 121.691 121.223 0.010 0.000 1.994 431 L HA -0.076 4.202 4.340 -0.103 0.000 0.208 431 L C 1.866 178.750 176.870 0.023 0.000 1.071 431 L CA 2.498 57.313 54.840 -0.041 0.000 0.745 431 L CB -0.734 41.260 42.059 -0.109 0.000 0.892 431 L HN 0.407 nan 8.230 nan 0.000 0.431 432 F N 0.256 120.183 119.950 -0.039 0.000 2.192 432 F HA -0.229 4.237 4.527 -0.102 0.000 0.301 432 F C 2.187 178.004 175.800 0.029 0.000 1.079 432 F CA 1.460 59.464 58.000 0.007 0.000 1.303 432 F CB -0.592 38.421 39.000 0.022 0.000 1.024 432 F HN 0.163 nan 8.300 nan 0.000 0.494 433 A N 0.329 123.110 122.820 -0.065 0.000 1.872 433 A HA -0.143 4.115 4.320 -0.103 0.000 0.214 433 A C 2.253 179.765 177.584 -0.119 0.000 1.187 433 A CA 1.553 53.507 52.037 -0.139 0.000 0.614 433 A CB -0.560 18.429 19.000 -0.018 0.000 0.826 433 A HN 0.439 nan 8.150 nan 0.000 0.442 434 K N -0.709 119.646 120.400 -0.074 0.000 2.097 434 K HA -0.075 4.183 4.320 -0.103 0.000 0.206 434 K C 1.752 178.326 176.600 -0.043 0.000 1.049 434 K CA 1.158 57.410 56.287 -0.059 0.000 0.933 434 K CB -0.361 32.092 32.500 -0.078 0.000 0.717 434 K HN 0.293 nan 8.250 nan 0.000 0.442 435 L N 1.418 122.599 121.223 -0.070 0.000 2.083 435 L HA -0.133 4.145 4.340 -0.103 0.000 0.209 435 L C 2.058 179.010 176.870 0.137 0.000 1.083 435 L CA 1.436 56.281 54.840 0.009 0.000 0.752 435 L CB -0.383 41.670 42.059 -0.009 0.000 0.899 435 L HN 0.155 nan 8.230 nan 0.000 0.433 436 L N -1.468 119.717 121.223 -0.063 0.000 2.083 436 L HA -0.245 4.033 4.340 -0.103 0.000 0.209 436 L C 2.520 179.414 176.870 0.040 0.000 1.083 436 L CA 1.229 56.034 54.840 -0.058 0.000 0.752 436 L CB -0.629 41.286 42.059 -0.240 0.000 0.899 436 L HN 0.330 nan 8.230 nan 0.000 0.433 437 Q N 0.426 120.245 119.800 0.033 0.000 2.167 437 Q HA -0.154 4.124 4.340 -0.103 0.000 0.202 437 Q C 2.099 178.188 176.000 0.147 0.000 0.970 437 Q CA 1.398 57.241 55.803 0.066 0.000 0.855 437 Q CB 0.090 28.851 28.738 0.038 0.000 0.911 437 Q HN 0.196 nan 8.270 nan 0.000 0.438 438 K N -0.326 120.207 120.400 0.222 0.000 2.155 438 K HA -0.035 4.223 4.320 -0.103 0.000 0.203 438 K C 2.007 178.842 176.600 0.392 0.000 1.052 438 K CA 1.153 57.667 56.287 0.378 0.000 0.948 438 K CB -0.274 32.524 32.500 0.496 0.000 0.728 438 K HN 0.375 nan 8.250 nan 0.000 0.448 439 M N 0.458 120.261 119.600 0.337 0.000 2.149 439 M HA -0.156 4.262 4.480 -0.103 0.000 0.261 439 M C 2.020 178.391 176.300 0.119 0.000 1.064 439 M CA 1.685 57.099 55.300 0.190 0.000 1.102 439 M CB -0.497 32.166 32.600 0.106 0.000 1.369 439 M HN 0.057 nan 8.290 nan 0.000 0.408 440 T N 0.010 114.633 114.554 0.115 0.000 2.777 440 T HA -0.124 4.164 4.350 -0.103 0.000 0.266 440 T C 1.253 176.016 174.700 0.105 0.000 1.040 440 T CA 1.385 63.537 62.100 0.087 0.000 1.141 440 T CB -0.352 68.556 68.868 0.068 0.000 0.868 440 T HN 0.338 nan 8.240 nan 0.000 0.444 441 D N 1.247 121.740 120.400 0.155 0.000 2.123 441 D HA -0.028 4.550 4.640 -0.103 0.000 0.196 441 D C 2.143 178.516 176.300 0.121 0.000 0.992 441 D CA 0.713 54.821 54.000 0.179 0.000 0.833 441 D CB -0.491 40.495 40.800 0.310 0.000 0.954 441 D HN 0.292 nan 8.370 nan 0.000 0.455 442 L N 0.441 121.721 121.223 0.096 0.000 1.989 442 L HA -0.185 4.093 4.340 -0.103 0.000 0.211 442 L C 2.629 179.515 176.870 0.026 0.000 1.071 442 L CA 1.334 56.153 54.840 -0.035 0.000 0.749 442 L CB -0.242 41.790 42.059 -0.044 0.000 0.890 442 L HN -0.050 nan 8.230 nan 0.000 0.431 443 R N -0.709 119.824 120.500 0.054 0.000 2.117 443 R HA -0.262 4.016 4.340 -0.103 0.000 0.243 443 R C 2.299 178.644 176.300 0.075 0.000 1.143 443 R CA 1.648 57.791 56.100 0.071 0.000 0.968 443 R CB -0.313 30.026 30.300 0.065 0.000 0.863 443 R HN 0.274 nan 8.270 nan 0.000 0.444 444 Q N 0.466 120.304 119.800 0.063 0.000 2.172 444 Q HA -0.039 4.239 4.340 -0.103 0.000 0.200 444 Q C 1.865 177.895 176.000 0.050 0.000 0.964 444 Q CA 1.164 57.000 55.803 0.055 0.000 0.855 444 Q CB 0.075 28.844 28.738 0.051 0.000 0.918 444 Q HN 0.207 nan 8.270 nan 0.000 0.444 445 I N -0.294 120.298 120.570 0.036 0.000 2.127 445 I HA -0.237 3.871 4.170 -0.103 0.000 0.241 445 I C 2.107 178.287 176.117 0.105 0.000 1.075 445 I CA 1.038 62.343 61.300 0.009 0.000 1.334 445 I CB -1.280 36.652 38.000 -0.112 0.000 1.040 445 I HN 0.072 nan 8.210 nan 0.000 0.405 446 V N 0.714 120.734 119.914 0.177 0.000 2.343 446 V HA -0.254 3.804 4.120 -0.103 0.000 0.247 446 V C 2.559 178.750 176.094 0.163 0.000 1.051 446 V CA 2.218 64.661 62.300 0.237 0.000 1.036 446 V CB -1.258 30.667 31.823 0.170 0.000 0.654 446 V HN 0.443 nan 8.190 nan 0.000 0.451 447 T N -0.455 114.166 114.554 0.111 0.000 2.708 447 T HA -0.224 4.064 4.350 -0.103 0.000 0.266 447 T C 1.880 176.606 174.700 0.044 0.000 1.037 447 T CA 1.721 63.866 62.100 0.076 0.000 1.146 447 T CB -0.260 68.647 68.868 0.065 0.000 0.865 447 T HN 0.469 nan 8.240 nan 0.000 0.435 448 E N -0.340 119.883 120.200 0.039 0.000 2.204 448 E HA -0.143 4.145 4.350 -0.103 0.000 0.195 448 E C 1.865 178.455 176.600 -0.017 0.000 0.990 448 E CA 0.836 57.232 56.400 -0.006 0.000 0.821 448 E CB -0.062 29.629 29.700 -0.015 0.000 0.750 448 E HN 0.636 nan 8.360 nan 0.000 0.477 449 H N -1.128 117.920 119.070 -0.036 0.000 2.355 449 H HA -0.032 4.471 4.556 -0.087 0.000 0.303 449 H C 1.949 177.236 175.328 -0.068 0.000 1.061 449 H CA 1.675 57.715 56.048 -0.013 0.000 1.368 449 H CB 0.114 29.932 29.762 0.094 0.000 1.412 449 H HN 0.125 nan 8.280 nan 0.000 0.523 450 V N -0.384 119.531 119.914 0.001 0.000 2.809 450 V HA -0.151 3.906 4.120 -0.103 0.000 0.256 450 V C 2.088 178.080 176.094 -0.170 0.000 1.080 450 V CA 1.878 64.071 62.300 -0.179 0.000 1.102 450 V CB -0.551 31.208 31.823 -0.106 0.000 0.705 450 V HN 0.618 nan 8.190 nan 0.000 0.475 451 Q N 0.151 119.883 119.800 -0.114 0.000 2.096 451 Q HA -0.085 4.193 4.340 -0.103 0.000 0.197 451 Q C 2.292 178.200 176.000 -0.153 0.000 0.964 451 Q CA 1.740 57.478 55.803 -0.107 0.000 0.838 451 Q CB -0.109 28.585 28.738 -0.072 0.000 0.906 451 Q HN 0.698 nan 8.270 nan 0.000 0.444 452 L N 0.690 121.787 121.223 -0.210 0.000 1.994 452 L HA -0.191 4.086 4.340 -0.103 0.000 0.208 452 L C 2.534 179.267 176.870 -0.229 0.000 1.071 452 L CA 1.109 55.778 54.840 -0.285 0.000 0.745 452 L CB -0.329 41.442 42.059 -0.480 0.000 0.892 452 L HN 0.354 nan 8.230 nan 0.000 0.431 453 L N -0.363 120.737 121.223 -0.204 0.000 2.043 453 L HA -0.311 3.967 4.340 -0.103 0.000 0.212 453 L C 2.311 179.100 176.870 -0.136 0.000 1.075 453 L CA 1.399 56.153 54.840 -0.143 0.000 0.752 453 L CB -0.372 41.516 42.059 -0.286 0.000 0.891 453 L HN 0.402 nan 8.230 nan 0.000 0.432 454 Q N -1.180 118.534 119.800 -0.143 0.000 2.594 454 Q HA -0.089 4.189 4.340 -0.103 0.000 0.219 454 Q C 1.199 177.146 176.000 -0.089 0.000 0.980 454 Q CA 0.258 56.003 55.803 -0.097 0.000 0.962 454 Q CB 0.257 28.946 28.738 -0.081 0.000 0.987 454 Q HN 0.399 nan 8.270 nan 0.000 0.553 455 V N -1.627 118.220 119.914 -0.112 0.000 3.229 455 V HA -0.076 3.982 4.120 -0.103 0.000 0.239 455 V C 1.591 177.606 176.094 -0.132 0.000 1.390 455 V CA -0.015 62.214 62.300 -0.118 0.000 1.231 455 V CB 0.190 31.928 31.823 -0.142 0.000 1.025 455 V HN 0.247 nan 8.190 nan 0.000 0.461 456 I N 0.939 121.411 120.570 -0.163 0.000 2.068 456 I HA -0.306 3.802 4.170 -0.103 0.000 0.238 456 I C 2.581 178.638 176.117 -0.101 0.000 1.046 456 I CA 2.022 63.211 61.300 -0.185 0.000 1.306 456 I CB -1.076 36.790 38.000 -0.223 0.000 1.023 456 I HN 0.344 nan 8.210 nan 0.000 0.399 457 K N 1.453 121.814 120.400 -0.065 0.000 2.071 457 K HA -0.263 3.995 4.320 -0.103 0.000 0.217 457 K C 2.033 178.621 176.600 -0.020 0.000 1.054 457 K CA 2.146 58.421 56.287 -0.020 0.000 0.937 457 K CB -0.210 32.284 32.500 -0.009 0.000 0.719 457 K HN 0.388 nan 8.250 nan 0.000 0.454 458 K N -0.751 119.628 120.400 -0.036 0.000 2.155 458 K HA -0.075 4.182 4.320 -0.103 0.000 0.203 458 K C 2.089 178.673 176.600 -0.028 0.000 1.052 458 K CA 1.747 58.017 56.287 -0.029 0.000 0.948 458 K CB -0.016 32.463 32.500 -0.036 0.000 0.728 458 K HN 0.471 nan 8.250 nan 0.000 0.448 459 T N -1.655 112.875 114.554 -0.040 0.000 3.000 459 T HA 0.077 4.365 4.350 -0.103 0.000 0.248 459 T C 0.455 175.143 174.700 -0.019 0.000 1.034 459 T CA -0.243 61.836 62.100 -0.035 0.000 1.060 459 T CB 0.277 69.113 68.868 -0.054 0.000 0.983 459 T HN -0.129 nan 8.240 nan 0.000 0.482 460 E N 3.035 123.225 120.200 -0.017 0.000 2.001 460 E HA 0.232 4.520 4.350 -0.103 0.000 0.279 460 E C 0.868 177.486 176.600 0.029 0.000 1.045 460 E CA 0.038 56.452 56.400 0.023 0.000 0.833 460 E CB 1.462 31.194 29.700 0.053 0.000 1.077 460 E HN 0.633 nan 8.360 nan 0.000 0.397 461 T N -1.450 113.122 114.554 0.029 0.000 2.976 461 T HA -0.117 4.171 4.350 -0.103 0.000 0.257 461 T C 0.744 175.465 174.700 0.035 0.000 1.051 461 T CA 0.140 62.256 62.100 0.026 0.000 1.141 461 T CB -0.029 68.851 68.868 0.019 0.000 0.881 461 T HN 0.288 nan 8.240 nan 0.000 0.461 462 D N 1.552 121.975 120.400 0.038 0.000 2.767 462 D HA 0.343 4.921 4.640 -0.103 0.000 0.231 462 D C -0.138 176.196 176.300 0.056 0.000 1.105 462 D CA -0.221 53.804 54.000 0.041 0.000 1.024 462 D CB -0.032 40.787 40.800 0.031 0.000 1.123 462 D HN 0.265 nan 8.370 nan 0.000 0.470 463 M N 0.337 119.978 119.600 0.067 0.000 2.755 463 M HA 0.559 4.977 4.480 -0.103 0.000 0.298 463 M C -1.376 174.988 176.300 0.106 0.000 1.251 463 M CA -0.801 54.559 55.300 0.102 0.000 0.817 463 M CB 2.427 35.084 32.600 0.096 0.000 1.760 463 M HN 0.009 nan 8.290 nan 0.000 0.473 464 S N 1.330 117.120 115.700 0.151 0.000 2.548 464 S HA 0.673 5.081 4.470 -0.103 0.000 0.278 464 S C -1.777 172.914 174.600 0.151 0.000 1.150 464 S CA -0.771 57.496 58.200 0.113 0.000 0.907 464 S CB 1.332 64.580 63.200 0.079 0.000 1.108 464 S HN 0.762 nan 8.310 nan 0.000 0.459 465 L N 2.654 123.941 121.223 0.108 0.000 2.349 465 L HA 0.487 4.765 4.340 -0.103 0.000 0.278 465 L C -0.179 176.713 176.870 0.037 0.000 0.996 465 L CA -0.786 54.120 54.840 0.110 0.000 0.825 465 L CB 1.236 43.403 42.059 0.179 0.000 1.243 465 L HN 0.926 nan 8.230 nan 0.000 0.412 466 H N 6.354 125.341 119.070 -0.138 0.000 3.140 466 H HA -0.027 4.466 4.556 -0.105 0.000 0.316 466 H C -1.601 173.666 175.328 -0.101 0.000 0.986 466 H CA -0.245 55.694 56.048 -0.181 0.000 1.397 466 H CB 1.006 30.568 29.762 -0.332 0.000 1.377 466 H HN 0.365 nan 8.280 nan 0.000 0.585 467 P HA -0.222 nan 4.420 nan 0.000 0.216 467 P C 1.869 179.179 177.300 0.018 0.000 1.150 467 P CA 1.002 64.054 63.100 -0.080 0.000 0.837 467 P CB 0.262 31.879 31.700 -0.139 0.000 0.786 468 L N -0.988 120.331 121.223 0.159 0.000 1.989 468 L HA -0.172 4.106 4.340 -0.103 0.000 0.211 468 L C 2.313 179.164 176.870 -0.032 0.000 1.071 468 L CA 1.654 56.551 54.840 0.095 0.000 0.749 468 L CB -0.799 41.340 42.059 0.133 0.000 0.890 468 L HN -0.076 nan 8.230 nan 0.000 0.431 469 L N -0.191 120.998 121.223 -0.057 0.000 2.042 469 L HA -0.277 4.001 4.340 -0.103 0.000 0.210 469 L C 2.565 179.271 176.870 -0.273 0.000 1.076 469 L CA 1.651 56.336 54.840 -0.259 0.000 0.749 469 L CB -1.341 40.596 42.059 -0.203 0.000 0.893 469 L HN 0.418 nan 8.230 nan 0.000 0.432 470 Q N -0.895 118.888 119.800 -0.028 0.000 2.170 470 Q HA -0.211 4.067 4.340 -0.103 0.000 0.203 470 Q C 2.047 178.063 176.000 0.025 0.000 0.976 470 Q CA 1.206 57.051 55.803 0.071 0.000 0.858 470 Q CB 0.181 28.960 28.738 0.069 0.000 0.907 470 Q HN 0.408 nan 8.270 nan 0.000 0.433 471 E N 0.259 120.445 120.200 -0.024 0.000 2.106 471 E HA -0.144 4.144 4.350 -0.103 0.000 0.192 471 E C 1.930 178.497 176.600 -0.056 0.000 0.984 471 E CA 0.824 57.208 56.400 -0.027 0.000 0.806 471 E CB -0.071 29.613 29.700 -0.027 0.000 0.750 471 E HN 0.460 nan 8.360 nan 0.000 0.458 472 I N 0.116 120.606 120.570 -0.133 0.000 2.202 472 I HA -0.279 3.829 4.170 -0.103 0.000 0.242 472 I C 2.133 178.176 176.117 -0.124 0.000 1.091 472 I CA 0.928 62.122 61.300 -0.176 0.000 1.368 472 I CB -0.316 37.530 38.000 -0.257 0.000 1.058 472 I HN 0.064 nan 8.210 nan 0.000 0.410 473 Y N 1.144 121.420 120.300 -0.040 0.000 2.274 473 Y HA -0.235 4.263 4.550 -0.087 0.000 0.290 473 Y C 2.392 178.255 175.900 -0.061 0.000 1.145 473 Y CA 0.646 58.708 58.100 -0.064 0.000 1.203 473 Y CB -1.027 37.416 38.460 -0.028 0.000 0.984 473 Y HN 0.097 nan 8.280 nan 0.000 0.533 474 K N 0.210 120.674 120.400 0.106 0.000 2.007 474 K HA -0.250 4.008 4.320 -0.103 0.000 0.231 474 K C 0.202 176.825 176.600 0.039 0.000 1.044 474 K CA 2.389 58.712 56.287 0.059 0.000 0.996 474 K CB -0.278 32.241 32.500 0.032 0.000 0.738 474 K HN 0.208 nan 8.250 nan 0.000 0.447 475 D N 0.584 120.994 120.400 0.018 0.000 2.894 475 D HA 0.149 4.727 4.640 -0.103 0.000 0.273 475 D C -0.134 176.181 176.300 0.025 0.000 1.328 475 D CA 0.011 54.030 54.000 0.032 0.000 0.845 475 D CB 0.214 41.046 40.800 0.052 0.000 1.072 475 D HN 0.166 nan 8.370 nan 0.000 0.484 476 L N 0.000 121.214 121.223 -0.014 0.000 2.949 476 L HA 0.000 4.278 4.340 -0.103 0.000 0.249 476 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 476 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502