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 2q61_1_A DATA FIRST_RESID 209 DATA SEQUENCE ADLRALAKHL YDSYIKSFPL TKAKARAILT GKTTDKSPFV IYDMNSLMMG DATA SEQUENCE EDKXXXXXXX XXXXXXKEVA IRIFQGCQFR SVEAVQEITE YAKSIPGFVN DATA SEQUENCE LDLNDQVTLL KYGVHEIIYT MLASLMNKDG VLISEGQGFM TREFLKSLRK DATA SEQUENCE PFGDFMEPKF EFAVKFNALE LDDSDLAIFI AVIILSGDRP GLLNVKPIED DATA SEQUENCE IQDNLLQALE LQLKLNHPES SQLFAKLLQK MTDLRQIVTE HVQLLQVIKK DATA SEQUENCE TETDMSLHPL LQEIYKDLY 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 209 A HA 0.000 nan 4.320 nan 0.000 0.244 209 A C 0.000 177.588 177.584 0.007 0.000 1.274 209 A CA 0.000 52.041 52.037 0.006 0.000 0.836 209 A CB 0.000 19.006 19.000 0.010 0.000 0.831 210 D N 0.310 120.713 120.400 0.006 0.000 2.886 210 D HA -0.168 4.469 4.640 -0.004 0.000 0.221 210 D C 0.784 177.094 176.300 0.017 0.000 1.227 210 D CA 1.151 55.156 54.000 0.010 0.000 0.746 210 D CB -0.928 39.877 40.800 0.008 0.000 0.935 210 D HN 0.622 nan 8.370 nan 0.000 0.399 211 L N 1.133 122.365 121.223 0.016 0.000 2.240 211 L HA -0.064 4.273 4.340 -0.004 0.000 0.211 211 L C 2.615 179.504 176.870 0.031 0.000 1.106 211 L CA 0.299 55.151 54.840 0.021 0.000 0.793 211 L CB -0.201 41.862 42.059 0.006 0.000 0.927 211 L HN 0.068 nan 8.230 nan 0.000 0.446 212 R N 0.566 121.081 120.500 0.026 0.000 2.073 212 R HA 0.028 4.366 4.340 -0.004 0.000 0.229 212 R C 2.357 178.691 176.300 0.057 0.000 1.120 212 R CA 1.352 57.473 56.100 0.035 0.000 0.967 212 R CB -1.017 29.297 30.300 0.024 0.000 0.862 212 R HN 0.298 nan 8.270 nan 0.000 0.436 213 A N 1.295 124.147 122.820 0.053 0.000 1.933 213 A HA -0.127 4.190 4.320 -0.004 0.000 0.218 213 A C 2.173 179.818 177.584 0.103 0.000 1.175 213 A CA 1.154 53.233 52.037 0.069 0.000 0.628 213 A CB -0.500 18.526 19.000 0.043 0.000 0.814 213 A HN 0.219 nan 8.150 nan 0.000 0.444 214 L N -0.199 121.075 121.223 0.085 0.000 2.056 214 L HA -0.018 4.319 4.340 -0.004 0.000 0.207 214 L C 2.632 179.601 176.870 0.165 0.000 1.078 214 L CA 2.185 57.094 54.840 0.114 0.000 0.749 214 L CB -0.888 41.215 42.059 0.073 0.000 0.901 214 L HN 0.327 nan 8.230 nan 0.000 0.433 215 A N -0.444 122.450 122.820 0.123 0.000 1.892 215 A HA -0.290 4.027 4.320 -0.004 0.000 0.218 215 A C 2.379 180.064 177.584 0.168 0.000 1.188 215 A CA 2.215 54.325 52.037 0.122 0.000 0.631 215 A CB -0.669 18.373 19.000 0.070 0.000 0.822 215 A HN 0.444 nan 8.150 nan 0.000 0.447 216 K N -0.706 119.797 120.400 0.170 0.000 2.062 216 K HA -0.140 4.178 4.320 -0.004 0.000 0.205 216 K C 1.880 178.603 176.600 0.205 0.000 1.051 216 K CA 1.913 58.322 56.287 0.203 0.000 0.941 216 K CB -0.623 31.968 32.500 0.152 0.000 0.719 216 K HN 0.695 nan 8.250 nan 0.000 0.440 217 H N 0.157 119.295 119.070 0.113 0.000 2.289 217 H HA -0.093 4.461 4.556 -0.003 0.000 0.296 217 H C 1.712 177.125 175.328 0.143 0.000 1.091 217 H CA 2.482 58.588 56.048 0.096 0.000 1.274 217 H CB -0.252 29.548 29.762 0.063 0.000 1.364 217 H HN 0.149 nan 8.280 nan 0.000 0.490 218 L N -0.861 120.459 121.223 0.161 0.000 2.012 218 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 218 L C 2.393 179.466 176.870 0.338 0.000 1.073 218 L CA 1.613 56.590 54.840 0.227 0.000 0.748 218 L CB -0.742 41.498 42.059 0.301 0.000 0.891 218 L HN 0.366 nan 8.230 nan 0.000 0.431 219 Y N 1.431 121.797 120.300 0.110 0.000 2.165 219 Y HA -0.287 4.257 4.550 -0.010 0.000 0.286 219 Y C 2.339 178.318 175.900 0.132 0.000 1.155 219 Y CA 1.546 59.687 58.100 0.069 0.000 1.164 219 Y CB -0.518 37.951 38.460 0.015 0.000 0.978 219 Y HN 0.264 nan 8.280 nan 0.000 0.513 220 D N -0.854 119.543 120.400 -0.006 0.000 2.117 220 D HA -0.144 4.494 4.640 -0.004 0.000 0.197 220 D C 2.345 178.622 176.300 -0.039 0.000 0.987 220 D CA 1.720 55.652 54.000 -0.113 0.000 0.829 220 D CB -0.319 40.429 40.800 -0.087 0.000 0.961 220 D HN 0.317 nan 8.370 nan 0.000 0.460 221 S N -0.250 115.438 115.700 -0.019 0.000 2.402 221 S HA -0.158 4.310 4.470 -0.004 0.000 0.229 221 S C 1.832 176.582 174.600 0.251 0.000 1.021 221 S CA 0.464 58.683 58.200 0.033 0.000 0.974 221 S CB -0.368 62.775 63.200 -0.095 0.000 0.800 221 S HN 0.410 nan 8.310 nan 0.000 0.484 222 Y N 2.104 122.553 120.300 0.247 0.000 2.163 222 Y HA -0.108 4.438 4.550 -0.006 0.000 0.288 222 Y C 1.938 177.923 175.900 0.142 0.000 1.136 222 Y CA 1.217 59.427 58.100 0.183 0.000 1.147 222 Y CB -0.181 38.385 38.460 0.177 0.000 0.987 222 Y HN 0.087 nan 8.280 nan 0.000 0.509 223 I N 1.466 122.209 120.570 0.288 0.000 2.226 223 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 223 I C 2.389 178.498 176.117 -0.012 0.000 1.100 223 I CA 1.675 63.035 61.300 0.100 0.000 1.374 223 I CB -1.381 36.583 38.000 -0.061 0.000 1.057 223 I HN 0.341 nan 8.210 nan 0.000 0.413 224 K N 0.893 121.270 120.400 -0.037 0.000 2.057 224 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 224 K C 2.088 178.601 176.600 -0.145 0.000 1.049 224 K CA 1.889 58.129 56.287 -0.077 0.000 0.931 224 K CB 0.148 32.607 32.500 -0.069 0.000 0.714 224 K HN 0.189 nan 8.250 nan 0.000 0.440 225 S N -0.251 115.296 115.700 -0.254 0.000 2.439 225 S HA 0.099 4.567 4.470 -0.004 0.000 0.224 225 S C -0.009 174.208 174.600 -0.640 0.000 1.029 225 S CA 0.269 58.164 58.200 -0.509 0.000 0.946 225 S CB 0.054 62.800 63.200 -0.757 0.000 0.797 225 S HN 0.147 nan 8.310 nan 0.000 0.504 226 F N 2.290 122.088 119.950 -0.253 0.000 2.388 226 F HA 0.399 4.923 4.527 -0.005 0.000 0.358 226 F C -1.587 174.092 175.800 -0.203 0.000 1.122 226 F CA -2.500 55.323 58.000 -0.294 0.000 1.056 226 F CB 1.067 39.746 39.000 -0.534 0.000 1.155 226 F HN -0.070 nan 8.300 nan 0.000 0.461 227 P HA -0.044 nan 4.420 nan 0.000 0.225 227 P C 0.001 177.311 177.300 0.016 0.000 1.156 227 P CA 0.815 63.916 63.100 0.001 0.000 0.787 227 P CB 0.825 32.518 31.700 -0.011 0.000 0.802 228 L N 1.477 122.711 121.223 0.018 0.000 2.324 228 L HA 0.370 4.707 4.340 -0.004 0.000 0.274 228 L C 0.124 177.004 176.870 0.018 0.000 1.012 228 L CA -0.647 54.207 54.840 0.022 0.000 0.859 228 L CB 0.901 42.972 42.059 0.020 0.000 1.224 228 L HN -0.133 nan 8.230 nan 0.000 0.429 229 T N 0.158 114.749 114.554 0.062 0.000 2.816 229 T HA 0.241 4.588 4.350 -0.004 0.000 0.282 229 T C 1.070 175.841 174.700 0.120 0.000 0.993 229 T CA -0.320 61.855 62.100 0.126 0.000 0.994 229 T CB 1.057 70.052 68.868 0.211 0.000 1.025 229 T HN 0.643 nan 8.240 nan 0.000 0.529 230 K N 0.313 120.809 120.400 0.160 0.000 2.057 230 K HA -0.085 4.233 4.320 -0.004 0.000 0.207 230 K C 2.475 179.134 176.600 0.100 0.000 1.049 230 K CA 1.222 57.582 56.287 0.120 0.000 0.931 230 K CB -0.875 31.699 32.500 0.123 0.000 0.714 230 K HN 0.725 nan 8.250 nan 0.000 0.440 231 A N 1.662 124.550 122.820 0.112 0.000 1.892 231 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 231 A C 2.067 179.695 177.584 0.074 0.000 1.188 231 A CA 2.116 54.205 52.037 0.087 0.000 0.631 231 A CB -0.551 18.510 19.000 0.101 0.000 0.822 231 A HN 0.416 nan 8.150 nan 0.000 0.447 232 K N -0.575 119.873 120.400 0.080 0.000 2.057 232 K HA -0.003 4.314 4.320 -0.004 0.000 0.206 232 K C 2.189 178.826 176.600 0.061 0.000 1.050 232 K CA 1.160 57.485 56.287 0.064 0.000 0.935 232 K CB -0.372 32.166 32.500 0.062 0.000 0.715 232 K HN 0.347 nan 8.250 nan 0.000 0.439 233 A N 1.698 124.559 122.820 0.070 0.000 1.892 233 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 233 A C 2.055 179.680 177.584 0.069 0.000 1.188 233 A CA 1.675 53.757 52.037 0.075 0.000 0.631 233 A CB -0.537 18.511 19.000 0.081 0.000 0.822 233 A HN 0.241 nan 8.150 nan 0.000 0.447 234 R N -0.307 120.229 120.500 0.061 0.000 2.092 234 R HA 0.041 4.378 4.340 -0.004 0.000 0.231 234 R C 2.366 178.685 176.300 0.031 0.000 1.119 234 R CA 1.386 57.514 56.100 0.047 0.000 0.970 234 R CB -1.668 28.656 30.300 0.041 0.000 0.864 234 R HN 0.539 nan 8.270 nan 0.000 0.440 235 A N 1.048 123.889 122.820 0.033 0.000 1.933 235 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 235 A C 2.311 179.905 177.584 0.017 0.000 1.175 235 A CA 1.260 53.311 52.037 0.023 0.000 0.628 235 A CB -0.511 18.506 19.000 0.028 0.000 0.814 235 A HN 0.212 nan 8.150 nan 0.000 0.444 236 I N -0.559 120.027 120.570 0.027 0.000 2.202 236 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 236 I C 2.328 178.441 176.117 -0.008 0.000 1.091 236 I CA 1.078 62.391 61.300 0.021 0.000 1.368 236 I CB -0.327 37.702 38.000 0.047 0.000 1.058 236 I HN 0.265 nan 8.210 nan 0.000 0.410 237 L N 0.245 121.468 121.223 -0.001 0.000 2.131 237 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 237 L C 2.209 179.034 176.870 -0.075 0.000 1.092 237 L CA 1.723 56.534 54.840 -0.048 0.000 0.759 237 L CB -0.682 41.386 42.059 0.015 0.000 0.903 237 L HN 0.425 nan 8.230 nan 0.000 0.435 238 T N -3.666 110.865 114.554 -0.038 0.000 3.186 238 T HA 0.310 4.657 4.350 -0.004 0.000 0.257 238 T C 1.200 175.878 174.700 -0.037 0.000 1.029 238 T CA 0.185 62.262 62.100 -0.038 0.000 0.916 238 T CB 0.338 69.195 68.868 -0.018 0.000 1.041 238 T HN 0.396 nan 8.240 nan 0.000 0.562 239 G N 2.320 111.095 108.800 -0.041 0.000 2.273 239 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.280 239 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.280 239 G C -0.032 174.857 174.900 -0.018 0.000 1.047 239 G CA -0.290 44.790 45.100 -0.033 0.000 0.869 239 G HN 0.545 nan 8.290 nan 0.000 0.502 240 K N 0.189 120.584 120.400 -0.009 0.000 2.295 240 K HA 0.324 4.641 4.320 -0.004 0.000 0.270 240 K C 1.814 178.415 176.600 0.002 0.000 1.011 240 K CA 0.441 56.727 56.287 -0.002 0.000 0.953 240 K CB 0.665 33.167 32.500 0.005 0.000 0.956 240 K HN 0.451 nan 8.250 nan 0.000 0.477 241 T N -3.053 111.502 114.554 0.002 0.000 3.148 241 T HA -0.075 4.273 4.350 -0.004 0.000 0.253 241 T C 1.411 176.116 174.700 0.009 0.000 1.134 241 T CA 0.822 62.925 62.100 0.005 0.000 1.051 241 T CB -0.375 68.495 68.868 0.003 0.000 0.959 241 T HN 0.598 nan 8.240 nan 0.000 0.525 242 T N -1.251 113.309 114.554 0.011 0.000 2.995 242 T HA 0.106 4.454 4.350 -0.004 0.000 0.269 242 T C 0.071 174.782 174.700 0.018 0.000 1.091 242 T CA 0.403 62.512 62.100 0.015 0.000 1.128 242 T CB -0.287 68.592 68.868 0.018 0.000 0.891 242 T HN 0.500 nan 8.240 nan 0.000 0.492 243 D N -0.630 119.781 120.400 0.018 0.000 2.592 243 D HA 0.544 5.181 4.640 -0.004 0.000 0.263 243 D C -0.947 175.365 176.300 0.020 0.000 1.132 243 D CA -0.850 53.163 54.000 0.022 0.000 0.996 243 D CB 1.712 42.528 40.800 0.027 0.000 1.442 243 D HN -0.000 nan 8.370 nan 0.000 0.486 244 K N 0.203 120.620 120.400 0.027 0.000 2.118 244 K HA 0.534 4.852 4.320 -0.004 0.000 0.267 244 K C -0.551 176.067 176.600 0.031 0.000 0.991 244 K CA -0.579 55.725 56.287 0.029 0.000 0.916 244 K CB 1.388 33.910 32.500 0.037 0.000 1.041 244 K HN 0.270 nan 8.250 nan 0.000 0.455 245 S N 3.329 119.044 115.700 0.025 0.000 2.564 245 S HA 0.162 4.630 4.470 -0.004 0.000 0.278 245 S C -1.992 172.638 174.600 0.051 0.000 1.333 245 S CA -1.016 57.195 58.200 0.017 0.000 1.048 245 S CB 0.322 63.524 63.200 0.003 0.000 0.900 245 S HN 0.455 nan 8.310 nan 0.000 0.505 246 P HA 0.299 nan 4.420 nan 0.000 0.281 246 P C -0.676 176.716 177.300 0.153 0.000 1.249 246 P CA -0.643 62.532 63.100 0.126 0.000 0.810 246 P CB 0.432 32.222 31.700 0.150 0.000 1.008 247 F N 2.279 122.280 119.950 0.086 0.000 2.484 247 F HA 0.207 4.731 4.527 -0.005 0.000 0.360 247 F C -0.300 175.589 175.800 0.148 0.000 1.101 247 F CA 0.159 58.216 58.000 0.095 0.000 1.251 247 F CB 0.628 39.674 39.000 0.077 0.000 1.132 247 F HN -0.002 nan 8.300 nan 0.000 0.570 248 V N 7.967 127.605 119.914 -0.460 0.000 2.384 248 V HA 0.309 4.427 4.120 -0.004 0.000 0.287 248 V C 0.030 176.064 176.094 -0.101 0.000 1.020 248 V CA -0.754 61.497 62.300 -0.082 0.000 0.850 248 V CB 1.377 33.191 31.823 -0.016 0.000 0.987 248 V HN 0.541 nan 8.190 nan 0.000 0.436 249 I N 6.291 126.924 120.570 0.104 0.000 2.297 249 I HA 0.281 4.449 4.170 -0.004 0.000 0.291 249 I C 0.356 176.433 176.117 -0.067 0.000 1.033 249 I CA -0.134 61.158 61.300 -0.014 0.000 1.253 249 I CB 0.605 38.623 38.000 0.032 0.000 1.396 249 I HN 0.875 nan 8.210 nan 0.000 0.476 250 Y N 3.437 123.564 120.300 -0.288 0.000 2.540 250 Y HA 0.401 4.948 4.550 -0.004 0.000 0.257 250 Y C -0.304 175.419 175.900 -0.296 0.000 1.090 250 Y CA -0.737 57.248 58.100 -0.193 0.000 1.242 250 Y CB 0.333 38.749 38.460 -0.072 0.000 1.325 250 Y HN 0.503 nan 8.280 nan 0.000 0.544 251 D N -1.241 118.508 120.400 -1.085 0.000 2.692 251 D HA 0.134 4.771 4.640 -0.004 0.000 0.303 251 D C 0.428 176.256 176.300 -0.786 0.000 1.278 251 D CA -0.675 52.863 54.000 -0.770 0.000 0.852 251 D CB 0.673 41.217 40.800 -0.426 0.000 1.375 251 D HN -0.030 nan 8.370 nan 0.000 0.453 252 M N 0.414 119.857 119.600 -0.261 0.000 2.108 252 M HA -0.033 4.445 4.480 -0.004 0.000 0.261 252 M C 1.589 177.799 176.300 -0.150 0.000 1.066 252 M CA 1.770 57.021 55.300 -0.082 0.000 1.107 252 M CB -0.912 31.731 32.600 0.072 0.000 1.356 252 M HN 0.558 nan 8.290 nan 0.000 0.406 253 N N -0.665 117.926 118.700 -0.182 0.000 2.120 253 N HA -0.138 4.600 4.740 -0.004 0.000 0.188 253 N C 1.616 177.038 175.510 -0.147 0.000 1.024 253 N CA 1.870 54.840 53.050 -0.133 0.000 0.852 253 N CB -0.183 38.242 38.487 -0.102 0.000 1.003 253 N HN 0.499 nan 8.380 nan 0.000 0.424 254 S N -0.302 115.212 115.700 -0.309 0.000 2.428 254 S HA -0.079 4.388 4.470 -0.004 0.000 0.230 254 S C 2.005 176.585 174.600 -0.033 0.000 1.014 254 S CA 0.604 58.707 58.200 -0.161 0.000 0.957 254 S CB -0.572 62.382 63.200 -0.410 0.000 0.784 254 S HN 0.358 nan 8.310 nan 0.000 0.499 255 L N 1.170 122.263 121.223 -0.216 0.000 1.989 255 L HA 0.032 4.369 4.340 -0.004 0.000 0.211 255 L C 2.622 179.490 176.870 -0.003 0.000 1.071 255 L CA 1.976 56.759 54.840 -0.096 0.000 0.749 255 L CB -0.532 41.471 42.059 -0.093 0.000 0.890 255 L HN 0.294 nan 8.230 nan 0.000 0.431 256 M N -1.511 118.078 119.600 -0.019 0.000 2.149 256 M HA -0.234 4.243 4.480 -0.004 0.000 0.261 256 M C 2.066 178.355 176.300 -0.019 0.000 1.064 256 M CA 1.661 56.957 55.300 -0.008 0.000 1.102 256 M CB -0.125 32.470 32.600 -0.009 0.000 1.369 256 M HN 0.382 nan 8.290 nan 0.000 0.408 257 M N -1.122 118.479 119.600 0.001 0.000 2.254 257 M HA -0.025 4.453 4.480 -0.004 0.000 0.265 257 M C 2.260 178.411 176.300 -0.247 0.000 1.066 257 M CA 1.413 56.690 55.300 -0.038 0.000 1.123 257 M CB -1.542 31.137 32.600 0.132 0.000 1.388 257 M HN 0.332 nan 8.290 nan 0.000 0.425 258 G N 0.196 108.924 108.800 -0.120 0.000 2.402 258 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.216 258 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.216 258 G C 1.435 176.248 174.900 -0.145 0.000 1.162 258 G CA 0.420 45.391 45.100 -0.215 0.000 0.777 258 G HN 0.490 nan 8.290 nan 0.000 0.539 259 E N 0.267 120.435 120.200 -0.055 0.000 2.267 259 E HA -0.019 4.329 4.350 -0.004 0.000 0.197 259 E C 2.247 178.812 176.600 -0.058 0.000 0.998 259 E CA 1.085 57.467 56.400 -0.029 0.000 0.830 259 E CB -0.040 29.660 29.700 0.001 0.000 0.751 259 E HN 0.618 nan 8.360 nan 0.000 0.491 260 D N 0.345 120.685 120.400 -0.099 0.000 2.392 260 D HA 0.136 4.774 4.640 -0.004 0.000 0.206 260 D C 1.045 177.263 176.300 -0.136 0.000 1.046 260 D CA 0.781 54.723 54.000 -0.096 0.000 0.865 260 D CB -0.127 40.626 40.800 -0.078 0.000 0.969 260 D HN 0.183 nan 8.370 nan 0.000 0.509 276 E N 1.412 121.599 120.200 -0.021 0.000 2.289 276 E HA 0.275 4.623 4.350 -0.004 0.000 0.278 276 E C 0.860 177.432 176.600 -0.045 0.000 1.032 276 E CA 0.457 56.840 56.400 -0.029 0.000 0.854 276 E CB 1.760 31.437 29.700 -0.039 0.000 1.046 276 E HN 0.212 nan 8.360 nan 0.000 0.409 277 V N 4.762 124.667 119.914 -0.015 0.000 2.407 277 V HA -0.243 3.874 4.120 -0.004 0.000 0.248 277 V C 1.726 177.792 176.094 -0.047 0.000 1.055 277 V CA 2.668 64.974 62.300 0.011 0.000 1.049 277 V CB -0.507 31.369 31.823 0.088 0.000 0.662 277 V HN 0.830 nan 8.190 nan 0.000 0.455 278 A N 0.124 122.867 122.820 -0.128 0.000 1.898 278 A HA -0.098 4.219 4.320 -0.004 0.000 0.216 278 A C 2.158 179.374 177.584 -0.614 0.000 1.181 278 A CA 2.077 53.943 52.037 -0.285 0.000 0.620 278 A CB -0.624 18.233 19.000 -0.239 0.000 0.819 278 A HN 0.615 nan 8.150 nan 0.000 0.442 279 I N -1.114 119.090 120.570 -0.610 0.000 2.286 279 I HA -0.231 3.936 4.170 -0.004 0.000 0.248 279 I C 2.716 178.711 176.117 -0.204 0.000 1.115 279 I CA 1.665 62.638 61.300 -0.545 0.000 1.392 279 I CB -0.345 37.483 38.000 -0.286 0.000 1.065 279 I HN 0.373 nan 8.210 nan 0.000 0.418 280 R N 1.378 121.807 120.500 -0.118 0.000 2.092 280 R HA -0.124 4.213 4.340 -0.004 0.000 0.231 280 R C 2.286 178.597 176.300 0.018 0.000 1.119 280 R CA 1.336 57.419 56.100 -0.028 0.000 0.970 280 R CB -0.111 30.185 30.300 -0.008 0.000 0.864 280 R HN 0.279 nan 8.270 nan 0.000 0.440 281 I N -0.068 120.519 120.570 0.027 0.000 2.163 281 I HA -0.261 3.907 4.170 -0.004 0.000 0.240 281 I C 2.053 178.250 176.117 0.133 0.000 1.081 281 I CA 1.099 62.468 61.300 0.115 0.000 1.353 281 I CB -0.332 37.771 38.000 0.172 0.000 1.054 281 I HN 0.158 nan 8.210 nan 0.000 0.407 282 F N 1.638 121.505 119.950 -0.139 0.000 2.120 282 F HA -0.309 4.216 4.527 -0.004 0.000 0.300 282 F C 2.604 178.376 175.800 -0.046 0.000 1.095 282 F CA 1.872 59.739 58.000 -0.222 0.000 1.249 282 F CB -0.320 38.371 39.000 -0.514 0.000 0.995 282 F HN 0.078 nan 8.300 nan 0.000 0.480 283 Q N -0.490 119.328 119.800 0.029 0.000 2.119 283 Q HA -0.091 4.247 4.340 -0.004 0.000 0.201 283 Q C 2.552 178.580 176.000 0.046 0.000 0.972 283 Q CA 1.132 56.948 55.803 0.022 0.000 0.847 283 Q CB -0.720 28.052 28.738 0.056 0.000 0.903 283 Q HN 0.585 nan 8.270 nan 0.000 0.433 284 G N 0.449 109.291 108.800 0.070 0.000 2.446 284 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.217 284 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.217 284 G C 1.593 176.565 174.900 0.121 0.000 1.168 284 G CA 0.956 46.134 45.100 0.130 0.000 0.771 284 G HN 0.463 nan 8.290 nan 0.000 0.551 285 C N 0.196 119.534 119.300 0.063 0.000 2.413 285 C HA -0.067 4.391 4.460 -0.004 0.000 0.276 285 C C 3.003 177.980 174.990 -0.021 0.000 1.248 285 C CA 1.602 60.642 59.018 0.037 0.000 1.742 285 C CB -0.806 26.989 27.740 0.091 0.000 2.017 285 C HN 0.510 nan 8.230 nan 0.000 0.481 286 Q N -0.723 119.027 119.800 -0.083 0.000 2.084 286 Q HA -0.164 4.173 4.340 -0.004 0.000 0.202 286 Q C 2.004 178.026 176.000 0.037 0.000 0.978 286 Q CA 1.528 57.310 55.803 -0.035 0.000 0.844 286 Q CB -0.793 27.910 28.738 -0.060 0.000 0.898 286 Q HN 0.825 nan 8.270 nan 0.000 0.426 287 F N 1.937 121.851 119.950 -0.060 0.000 2.171 287 F HA -0.144 4.381 4.527 -0.003 0.000 0.300 287 F C 2.414 178.163 175.800 -0.086 0.000 1.090 287 F CA 1.284 59.241 58.000 -0.072 0.000 1.293 287 F CB -0.062 38.925 39.000 -0.020 0.000 1.013 287 F HN -0.091 nan 8.300 nan 0.000 0.486 288 R N 0.157 120.509 120.500 -0.247 0.000 2.115 288 R HA -0.057 4.280 4.340 -0.004 0.000 0.230 288 R C 2.250 178.381 176.300 -0.282 0.000 1.111 288 R CA 1.560 57.461 56.100 -0.332 0.000 0.976 288 R CB -0.783 29.437 30.300 -0.134 0.000 0.870 288 R HN 0.214 nan 8.270 nan 0.000 0.445 289 S N -0.665 114.919 115.700 -0.194 0.000 2.399 289 S HA -0.084 4.384 4.470 -0.004 0.000 0.231 289 S C 1.770 176.222 174.600 -0.247 0.000 1.022 289 S CA 1.199 59.290 58.200 -0.182 0.000 0.983 289 S CB -0.117 63.029 63.200 -0.090 0.000 0.803 289 S HN 0.131 nan 8.310 nan 0.000 0.480 290 V N 1.857 121.585 119.914 -0.311 0.000 2.307 290 V HA -0.166 3.952 4.120 -0.004 0.000 0.245 290 V C 2.252 178.144 176.094 -0.336 0.000 1.045 290 V CA 1.626 63.705 62.300 -0.367 0.000 1.024 290 V CB -0.624 30.870 31.823 -0.548 0.000 0.651 290 V HN 0.501 nan 8.190 nan 0.000 0.449 291 E N 0.545 120.494 120.200 -0.418 0.000 2.085 291 E HA -0.213 4.134 4.350 -0.004 0.000 0.194 291 E C 2.317 178.789 176.600 -0.214 0.000 0.994 291 E CA 1.333 57.541 56.400 -0.320 0.000 0.801 291 E CB -0.384 29.092 29.700 -0.374 0.000 0.743 291 E HN 0.596 nan 8.360 nan 0.000 0.453 292 A N 1.110 123.806 122.820 -0.207 0.000 1.908 292 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 292 A C 2.537 180.044 177.584 -0.128 0.000 1.181 292 A CA 1.304 53.260 52.037 -0.135 0.000 0.627 292 A CB -0.755 18.152 19.000 -0.155 0.000 0.818 292 A HN 0.129 nan 8.150 nan 0.000 0.445 293 V N 0.070 119.869 119.914 -0.191 0.000 2.332 293 V HA -0.351 3.767 4.120 -0.004 0.000 0.248 293 V C 2.659 178.671 176.094 -0.136 0.000 1.055 293 V CA 2.353 64.541 62.300 -0.186 0.000 1.038 293 V CB -0.960 30.729 31.823 -0.223 0.000 0.651 293 V HN 0.674 nan 8.190 nan 0.000 0.450 294 Q N -0.325 119.392 119.800 -0.138 0.000 2.084 294 Q HA -0.254 4.084 4.340 -0.004 0.000 0.202 294 Q C 2.263 178.182 176.000 -0.135 0.000 0.978 294 Q CA 1.922 57.654 55.803 -0.119 0.000 0.844 294 Q CB -0.227 28.441 28.738 -0.116 0.000 0.898 294 Q HN 0.712 nan 8.270 nan 0.000 0.426 295 E N 0.640 120.752 120.200 -0.147 0.000 2.077 295 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 295 E C 1.973 178.396 176.600 -0.296 0.000 0.989 295 E CA 1.038 57.288 56.400 -0.250 0.000 0.800 295 E CB -0.118 29.482 29.700 -0.167 0.000 0.746 295 E HN 0.364 nan 8.360 nan 0.000 0.452 296 I N 0.951 121.498 120.570 -0.038 0.000 2.315 296 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 296 I C 2.296 178.395 176.117 -0.030 0.000 1.117 296 I CA 1.018 62.367 61.300 0.081 0.000 1.404 296 I CB -0.370 37.684 38.000 0.091 0.000 1.071 296 I HN 0.079 nan 8.210 nan 0.000 0.419 297 T N -0.064 114.435 114.554 -0.091 0.000 2.777 297 T HA -0.203 4.144 4.350 -0.004 0.000 0.266 297 T C 1.820 176.447 174.700 -0.123 0.000 1.040 297 T CA 1.370 63.405 62.100 -0.108 0.000 1.141 297 T CB -0.198 68.627 68.868 -0.071 0.000 0.868 297 T HN 0.425 nan 8.240 nan 0.000 0.444 298 E N -0.069 120.052 120.200 -0.133 0.000 2.051 298 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 298 E C 2.044 178.555 176.600 -0.148 0.000 0.991 298 E CA 1.088 57.404 56.400 -0.139 0.000 0.799 298 E CB -0.242 29.354 29.700 -0.173 0.000 0.748 298 E HN 0.572 nan 8.360 nan 0.000 0.449 299 Y N 0.925 121.033 120.300 -0.320 0.000 2.114 299 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 299 Y C 2.063 177.855 175.900 -0.180 0.000 1.165 299 Y CA 1.896 59.840 58.100 -0.261 0.000 1.148 299 Y CB -0.717 37.588 38.460 -0.258 0.000 0.972 299 Y HN 0.132 nan 8.280 nan 0.000 0.504 300 A N 0.274 122.880 122.820 -0.356 0.000 1.972 300 A HA -0.212 4.105 4.320 -0.004 0.000 0.219 300 A C 2.200 179.437 177.584 -0.577 0.000 1.169 300 A CA 1.861 53.502 52.037 -0.661 0.000 0.635 300 A CB -0.611 17.853 19.000 -0.894 0.000 0.810 300 A HN 0.558 nan 8.150 nan 0.000 0.446 301 K N -0.002 120.238 120.400 -0.267 0.000 2.211 301 K HA -0.079 4.239 4.320 -0.004 0.000 0.204 301 K C 1.873 178.462 176.600 -0.019 0.000 1.047 301 K CA 1.469 57.747 56.287 -0.015 0.000 0.935 301 K CB -0.134 32.367 32.500 0.002 0.000 0.728 301 K HN 0.412 nan 8.250 nan 0.000 0.452 302 S N 0.694 116.315 115.700 -0.131 0.000 2.527 302 S HA 0.110 4.578 4.470 -0.004 0.000 0.222 302 S C 0.645 175.285 174.600 0.068 0.000 0.985 302 S CA 0.077 58.266 58.200 -0.018 0.000 0.921 302 S CB -0.002 63.118 63.200 -0.133 0.000 0.772 302 S HN 0.166 nan 8.310 nan 0.000 0.529 303 I N 3.616 124.115 120.570 -0.119 0.000 2.494 303 I HA 0.116 4.284 4.170 -0.004 0.000 0.289 303 I C -2.527 173.630 176.117 0.067 0.000 1.106 303 I CA -2.124 59.150 61.300 -0.044 0.000 1.369 303 I CB 0.311 38.236 38.000 -0.124 0.000 1.410 303 I HN -0.127 nan 8.210 nan 0.000 0.523 304 P HA 0.022 nan 4.420 nan 0.000 0.263 304 P C 0.886 178.213 177.300 0.046 0.000 1.195 304 P CA 0.719 63.823 63.100 0.006 0.000 0.762 304 P CB 0.645 32.308 31.700 -0.063 0.000 0.799 305 G N 2.843 111.670 108.800 0.046 0.000 2.234 305 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.235 305 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.235 305 G C 0.834 175.771 174.900 0.062 0.000 0.997 305 G CA 0.185 45.309 45.100 0.041 0.000 0.623 305 G HN 0.496 nan 8.290 nan 0.000 0.514 306 F N 2.364 122.301 119.950 -0.021 0.000 2.102 306 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 306 F C 2.689 178.478 175.800 -0.019 0.000 1.105 306 F CA 3.153 61.141 58.000 -0.020 0.000 1.239 306 F CB -0.275 38.706 39.000 -0.032 0.000 0.991 306 F HN 0.500 nan 8.300 nan 0.000 0.474 307 V N -1.088 118.854 119.914 0.047 0.000 3.141 307 V HA -0.156 3.961 4.120 -0.004 0.000 0.265 307 V C 1.176 177.202 176.094 -0.113 0.000 1.126 307 V CA 1.986 64.254 62.300 -0.054 0.000 1.141 307 V CB -1.441 30.416 31.823 0.058 0.000 0.743 307 V HN 0.396 nan 8.190 nan 0.000 0.492 308 N N 0.591 119.233 118.700 -0.098 0.000 2.422 308 N HA 0.258 4.996 4.740 -0.004 0.000 0.181 308 N C 0.390 175.831 175.510 -0.114 0.000 1.080 308 N CA 0.144 53.145 53.050 -0.082 0.000 0.893 308 N CB -0.217 38.242 38.487 -0.046 0.000 0.973 308 N HN 0.470 nan 8.380 nan 0.000 0.456 309 L N 0.828 121.939 121.223 -0.187 0.000 2.452 309 L HA 0.050 4.387 4.340 -0.004 0.000 0.267 309 L C 0.847 177.613 176.870 -0.173 0.000 1.188 309 L CA -0.401 54.326 54.840 -0.188 0.000 0.821 309 L CB 0.268 42.165 42.059 -0.270 0.000 1.102 309 L HN 0.240 nan 8.230 nan 0.000 0.470 310 D N 1.042 121.370 120.400 -0.120 0.000 2.629 310 D HA -0.135 4.502 4.640 -0.004 0.000 0.228 310 D C 0.832 177.060 176.300 -0.119 0.000 1.127 310 D CA 0.047 53.990 54.000 -0.095 0.000 0.855 310 D CB 0.912 41.673 40.800 -0.065 0.000 1.180 310 D HN 0.351 nan 8.370 nan 0.000 0.484 311 L N 5.207 126.374 121.223 -0.093 0.000 2.083 311 L HA -0.185 4.152 4.340 -0.004 0.000 0.209 311 L C 2.155 178.987 176.870 -0.064 0.000 1.083 311 L CA 1.375 56.164 54.840 -0.086 0.000 0.752 311 L CB -0.474 41.553 42.059 -0.054 0.000 0.899 311 L HN 0.508 nan 8.230 nan 0.000 0.433 312 N N -0.509 118.164 118.700 -0.045 0.000 2.166 312 N HA -0.174 4.563 4.740 -0.004 0.000 0.186 312 N C 1.235 176.734 175.510 -0.019 0.000 1.019 312 N CA 1.503 54.540 53.050 -0.022 0.000 0.856 312 N CB -0.209 38.271 38.487 -0.013 0.000 0.993 312 N HN 0.387 nan 8.380 nan 0.000 0.426 313 D N 1.291 121.663 120.400 -0.045 0.000 2.149 313 D HA -0.075 4.562 4.640 -0.004 0.000 0.201 313 D C 2.038 178.303 176.300 -0.057 0.000 0.972 313 D CA 0.745 54.720 54.000 -0.041 0.000 0.835 313 D CB -0.180 40.583 40.800 -0.062 0.000 0.966 313 D HN 0.339 nan 8.370 nan 0.000 0.476 314 Q N 0.157 119.860 119.800 -0.162 0.000 2.061 314 Q HA -0.113 4.225 4.340 -0.004 0.000 0.204 314 Q C 2.326 178.376 176.000 0.083 0.000 0.984 314 Q CA 0.958 56.632 55.803 -0.216 0.000 0.846 314 Q CB -0.052 28.453 28.738 -0.388 0.000 0.902 314 Q HN 0.157 nan 8.270 nan 0.000 0.421 315 V N 0.541 120.478 119.914 0.039 0.000 2.287 315 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 315 V C 2.208 178.346 176.094 0.072 0.000 1.053 315 V CA 2.240 64.572 62.300 0.054 0.000 1.027 315 V CB -0.825 31.010 31.823 0.020 0.000 0.646 315 V HN 0.452 nan 8.190 nan 0.000 0.447 316 T N 0.299 114.904 114.554 0.086 0.000 2.746 316 T HA -0.127 4.220 4.350 -0.004 0.000 0.267 316 T C 1.879 176.713 174.700 0.224 0.000 1.039 316 T CA 1.516 63.710 62.100 0.157 0.000 1.142 316 T CB -0.286 68.671 68.868 0.148 0.000 0.866 316 T HN 0.289 nan 8.240 nan 0.000 0.444 317 L N 0.270 121.608 121.223 0.191 0.000 2.046 317 L HA -0.038 4.300 4.340 -0.004 0.000 0.208 317 L C 2.483 179.464 176.870 0.184 0.000 1.077 317 L CA 1.078 56.049 54.840 0.218 0.000 0.747 317 L CB -0.561 41.672 42.059 0.291 0.000 0.896 317 L HN 0.258 nan 8.230 nan 0.000 0.432 318 L N -0.150 121.173 121.223 0.166 0.000 2.017 318 L HA -0.244 4.093 4.340 -0.004 0.000 0.208 318 L C 2.751 179.606 176.870 -0.025 0.000 1.073 318 L CA 1.374 56.248 54.840 0.058 0.000 0.745 318 L CB -0.522 41.575 42.059 0.064 0.000 0.894 318 L HN 0.266 nan 8.230 nan 0.000 0.432 319 K N -0.160 120.216 120.400 -0.040 0.000 2.032 319 K HA -0.237 4.081 4.320 -0.004 0.000 0.209 319 K C 2.086 178.527 176.600 -0.265 0.000 1.048 319 K CA 1.928 58.099 56.287 -0.192 0.000 0.927 319 K CB -0.234 32.121 32.500 -0.242 0.000 0.712 319 K HN 0.226 nan 8.250 nan 0.000 0.441 320 Y N -0.769 119.502 120.300 -0.049 0.000 2.475 320 Y HA 0.079 4.626 4.550 -0.005 0.000 0.289 320 Y C 2.276 178.184 175.900 0.012 0.000 1.121 320 Y CA 0.869 58.953 58.100 -0.026 0.000 1.257 320 Y CB 0.284 38.741 38.460 -0.005 0.000 1.026 320 Y HN 0.239 nan 8.280 nan 0.000 0.555 321 G N -1.593 107.269 108.800 0.104 0.000 2.719 321 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.211 321 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.211 321 G C 1.620 176.484 174.900 -0.059 0.000 1.140 321 G CA 0.398 45.522 45.100 0.040 0.000 0.790 321 G HN 0.222 nan 8.290 nan 0.000 0.529 322 V N 0.708 120.541 119.914 -0.134 0.000 2.343 322 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 322 V C 2.507 178.366 176.094 -0.392 0.000 1.051 322 V CA 2.334 64.475 62.300 -0.263 0.000 1.036 322 V CB -0.489 31.140 31.823 -0.324 0.000 0.654 322 V HN 0.547 nan 8.190 nan 0.000 0.451 323 H N -0.294 118.622 119.070 -0.256 0.000 2.389 323 H HA -0.098 4.456 4.556 -0.004 0.000 0.299 323 H C 2.321 177.362 175.328 -0.477 0.000 1.081 323 H CA 1.714 57.492 56.048 -0.449 0.000 1.345 323 H CB 0.088 29.691 29.762 -0.266 0.000 1.393 323 H HN 0.518 nan 8.280 nan 0.000 0.520 324 E N 0.298 120.454 120.200 -0.074 0.000 2.110 324 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 324 E C 1.880 178.394 176.600 -0.142 0.000 0.988 324 E CA 1.058 57.429 56.400 -0.049 0.000 0.804 324 E CB 0.027 29.722 29.700 -0.008 0.000 0.745 324 E HN 0.513 nan 8.360 nan 0.000 0.458 325 I N 0.766 121.228 120.570 -0.180 0.000 2.286 325 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 325 I C 2.291 178.271 176.117 -0.230 0.000 1.104 325 I CA 0.780 61.972 61.300 -0.180 0.000 1.397 325 I CB -0.149 37.765 38.000 -0.144 0.000 1.072 325 I HN 0.077 nan 8.210 nan 0.000 0.417 326 I N 0.064 120.433 120.570 -0.335 0.000 2.151 326 I HA -0.353 3.815 4.170 -0.004 0.000 0.243 326 I C 2.494 178.450 176.117 -0.270 0.000 1.080 326 I CA 1.805 62.884 61.300 -0.369 0.000 1.339 326 I CB -0.525 37.161 38.000 -0.523 0.000 1.039 326 I HN 0.177 nan 8.210 nan 0.000 0.409 327 Y N 0.781 121.006 120.300 -0.124 0.000 2.242 327 Y HA -0.181 4.366 4.550 -0.005 0.000 0.291 327 Y C 2.899 178.747 175.900 -0.088 0.000 1.137 327 Y CA 1.163 59.172 58.100 -0.151 0.000 1.181 327 Y CB -1.728 36.568 38.460 -0.273 0.000 0.989 327 Y HN 0.138 nan 8.280 nan 0.000 0.527 328 T N 0.106 114.662 114.554 0.004 0.000 2.684 328 T HA -0.232 4.115 4.350 -0.004 0.000 0.267 328 T C 1.956 176.683 174.700 0.044 0.000 1.036 328 T CA 1.894 63.986 62.100 -0.014 0.000 1.148 328 T CB -0.349 68.535 68.868 0.027 0.000 0.863 328 T HN 0.296 nan 8.240 nan 0.000 0.436 329 M N -0.087 119.500 119.600 -0.022 0.000 2.388 329 M HA 0.129 4.607 4.480 -0.004 0.000 0.265 329 M C 2.049 178.335 176.300 -0.024 0.000 1.088 329 M CA 0.496 55.761 55.300 -0.057 0.000 1.134 329 M CB -0.225 32.230 32.600 -0.243 0.000 1.384 329 M HN 0.125 nan 8.290 nan 0.000 0.447 330 L N 0.991 122.211 121.223 -0.006 0.000 2.083 330 L HA -0.076 4.261 4.340 -0.004 0.000 0.209 330 L C 2.590 179.480 176.870 0.035 0.000 1.083 330 L CA 1.866 56.710 54.840 0.007 0.000 0.752 330 L CB -0.955 41.120 42.059 0.026 0.000 0.899 330 L HN 0.234 nan 8.230 nan 0.000 0.433 331 A N -1.755 121.122 122.820 0.094 0.000 1.986 331 A HA -0.236 4.082 4.320 -0.004 0.000 0.220 331 A C 2.423 180.077 177.584 0.116 0.000 1.171 331 A CA 2.030 54.134 52.037 0.112 0.000 0.640 331 A CB -0.830 18.262 19.000 0.154 0.000 0.811 331 A HN 0.499 nan 8.150 nan 0.000 0.451 332 S N -0.382 115.387 115.700 0.115 0.000 2.419 332 S HA -0.033 4.435 4.470 -0.004 0.000 0.233 332 S C 1.438 176.092 174.600 0.091 0.000 1.016 332 S CA 1.287 59.550 58.200 0.105 0.000 0.974 332 S CB -0.306 62.949 63.200 0.092 0.000 0.786 332 S HN 0.562 nan 8.310 nan 0.000 0.492 333 L N -0.091 121.178 121.223 0.077 0.000 2.592 333 L HA 0.312 4.649 4.340 -0.004 0.000 0.227 333 L C 0.276 177.227 176.870 0.134 0.000 1.127 333 L CA 0.163 55.059 54.840 0.093 0.000 0.884 333 L CB -0.285 41.808 42.059 0.057 0.000 1.065 333 L HN 0.237 nan 8.230 nan 0.000 0.457 334 M N 0.603 120.279 119.600 0.127 0.000 2.528 334 M HA 0.310 4.788 4.480 -0.004 0.000 0.321 334 M C -0.605 175.829 176.300 0.224 0.000 1.153 334 M CA -0.545 54.865 55.300 0.183 0.000 0.951 334 M CB 2.101 34.755 32.600 0.090 0.000 1.705 334 M HN 0.041 nan 8.290 nan 0.000 0.451 335 N N 0.869 119.753 118.700 0.308 0.000 3.002 335 N HA 0.381 5.119 4.740 -0.004 0.000 0.331 335 N C -0.088 175.575 175.510 0.255 0.000 1.384 335 N CA -1.023 52.170 53.050 0.238 0.000 0.780 335 N CB 0.336 38.944 38.487 0.201 0.000 1.492 335 N HN 0.584 nan 8.380 nan 0.000 0.608 336 K N -1.701 118.791 120.400 0.154 0.000 2.360 336 K HA -0.029 4.289 4.320 -0.004 0.000 0.201 336 K C -0.277 176.315 176.600 -0.013 0.000 1.046 336 K CA 1.448 57.784 56.287 0.082 0.000 0.945 336 K CB -0.122 32.401 32.500 0.039 0.000 0.750 336 K HN 0.375 nan 8.250 nan 0.000 0.464 337 D N 0.201 120.653 120.400 0.085 0.000 2.389 337 D HA 0.172 4.809 4.640 -0.004 0.000 0.206 337 D C 0.739 177.057 176.300 0.029 0.000 1.055 337 D CA 0.844 54.886 54.000 0.070 0.000 0.856 337 D CB 1.194 42.117 40.800 0.204 0.000 0.957 337 D HN 0.446 nan 8.370 nan 0.000 0.509 338 G N -0.540 108.310 108.800 0.082 0.000 2.336 338 G HA2 0.341 4.298 3.960 -0.004 0.000 0.286 338 G HA3 0.341 4.298 3.960 -0.004 0.000 0.286 338 G C -2.063 172.810 174.900 -0.044 0.000 1.269 338 G CA -0.245 44.714 45.100 -0.235 0.000 0.873 338 G HN 0.051 nan 8.290 nan 0.000 0.494 339 V N 0.370 120.031 119.914 -0.422 0.000 2.760 339 V HA 0.669 4.786 4.120 -0.004 0.000 0.309 339 V C -0.377 175.681 176.094 -0.060 0.000 1.077 339 V CA -0.875 61.376 62.300 -0.083 0.000 0.910 339 V CB 1.554 33.339 31.823 -0.064 0.000 1.008 339 V HN 0.807 nan 8.190 nan 0.000 0.424 340 L N 6.939 128.260 121.223 0.164 0.000 2.453 340 L HA 0.422 4.759 4.340 -0.004 0.000 0.272 340 L C 0.084 177.022 176.870 0.113 0.000 1.182 340 L CA 0.282 55.245 54.840 0.205 0.000 0.858 340 L CB 0.684 42.862 42.059 0.198 0.000 1.120 340 L HN 0.691 nan 8.230 nan 0.000 0.474 341 I N -0.679 119.969 120.570 0.130 0.000 3.108 341 I HA 0.508 4.675 4.170 -0.004 0.000 0.312 341 I C 0.438 176.615 176.117 0.101 0.000 1.095 341 I CA -0.940 60.421 61.300 0.101 0.000 1.000 341 I CB 1.915 39.981 38.000 0.110 0.000 1.229 341 I HN 0.552 nan 8.210 nan 0.000 0.454 342 S N 2.342 118.090 115.700 0.079 0.000 3.484 342 S HA -0.231 4.237 4.470 -0.004 0.000 0.384 342 S C 0.652 175.288 174.600 0.060 0.000 0.932 342 S CA 1.318 59.558 58.200 0.068 0.000 1.293 342 S CB -1.390 61.856 63.200 0.077 0.000 0.919 342 S HN 1.096 nan 8.310 nan 0.000 0.540 343 E N -0.335 119.891 120.200 0.044 0.000 2.238 343 E HA -0.292 4.055 4.350 -0.004 0.000 0.219 343 E C 1.058 177.694 176.600 0.060 0.000 1.275 343 E CA 1.154 57.578 56.400 0.040 0.000 0.714 343 E CB -1.603 28.113 29.700 0.027 0.000 1.154 343 E HN 1.985 nan 8.360 nan 0.000 0.363 344 G N -0.094 108.755 108.800 0.082 0.000 2.179 344 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.260 344 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.260 344 G C 0.627 175.595 174.900 0.114 0.000 0.977 344 G CA 0.650 45.812 45.100 0.103 0.000 0.641 344 G HN 0.505 nan 8.290 nan 0.000 0.533 345 Q N -0.233 119.632 119.800 0.109 0.000 2.311 345 Q HA 0.325 4.662 4.340 -0.004 0.000 0.203 345 Q C 1.626 177.730 176.000 0.174 0.000 0.954 345 Q CA 0.928 56.802 55.803 0.118 0.000 0.885 345 Q CB 0.260 29.051 28.738 0.088 0.000 0.963 345 Q HN 0.676 nan 8.270 nan 0.000 0.471 346 G N -0.379 108.540 108.800 0.198 0.000 2.714 346 G HA2 0.554 4.511 3.960 -0.004 0.000 0.292 346 G HA3 0.554 4.511 3.960 -0.004 0.000 0.292 346 G C -1.905 173.186 174.900 0.318 0.000 1.308 346 G CA -0.571 44.695 45.100 0.275 0.000 0.964 346 G HN 0.103 nan 8.290 nan 0.000 0.484 347 F N 0.595 120.633 119.950 0.147 0.000 2.617 347 F HA 0.648 5.173 4.527 -0.003 0.000 0.325 347 F C -0.491 175.398 175.800 0.148 0.000 1.179 347 F CA -1.038 57.039 58.000 0.128 0.000 0.965 347 F CB 2.130 41.184 39.000 0.091 0.000 1.232 347 F HN 0.465 nan 8.300 nan 0.000 0.461 348 M N 6.569 126.055 119.600 -0.190 0.000 2.180 348 M HA 0.395 4.872 4.480 -0.004 0.000 0.350 348 M C -0.335 175.807 176.300 -0.262 0.000 1.125 348 M CA -0.393 54.867 55.300 -0.066 0.000 1.031 348 M CB 1.368 34.032 32.600 0.108 0.000 1.623 348 M HN 0.768 nan 8.290 nan 0.000 0.451 349 T N 1.262 115.789 114.554 -0.045 0.000 2.913 349 T HA 0.250 4.597 4.350 -0.004 0.000 0.297 349 T C 0.931 175.616 174.700 -0.024 0.000 1.029 349 T CA -0.556 61.511 62.100 -0.055 0.000 1.104 349 T CB 1.178 70.125 68.868 0.132 0.000 0.964 349 T HN 0.954 nan 8.240 nan 0.000 0.532 350 R N 0.845 121.207 120.500 -0.229 0.000 2.105 350 R HA -0.127 4.211 4.340 -0.004 0.000 0.239 350 R C 2.018 178.201 176.300 -0.196 0.000 1.135 350 R CA 1.479 57.291 56.100 -0.479 0.000 0.967 350 R CB -0.158 29.554 30.300 -0.979 0.000 0.861 350 R HN 0.739 nan 8.270 nan 0.000 0.442 351 E N -0.059 120.097 120.200 -0.073 0.000 2.106 351 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 351 E C 1.639 178.301 176.600 0.103 0.000 0.984 351 E CA 0.869 57.275 56.400 0.010 0.000 0.806 351 E CB -0.315 29.412 29.700 0.045 0.000 0.750 351 E HN 0.334 nan 8.360 nan 0.000 0.458 352 F N 1.453 121.412 119.950 0.015 0.000 2.134 352 F HA -0.136 4.388 4.527 -0.005 0.000 0.299 352 F C 2.060 177.892 175.800 0.052 0.000 1.097 352 F CA 1.065 59.090 58.000 0.041 0.000 1.264 352 F CB -0.396 38.634 39.000 0.049 0.000 1.001 352 F HN -0.086 nan 8.300 nan 0.000 0.479 353 L N 0.226 121.362 121.223 -0.146 0.000 2.093 353 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 353 L C 2.442 179.245 176.870 -0.111 0.000 1.085 353 L CA 1.441 56.163 54.840 -0.196 0.000 0.755 353 L CB -0.670 41.372 42.059 -0.029 0.000 0.904 353 L HN 0.034 nan 8.230 nan 0.000 0.435 354 K N -0.219 120.141 120.400 -0.066 0.000 2.280 354 K HA -0.138 4.179 4.320 -0.004 0.000 0.202 354 K C 2.163 178.749 176.600 -0.023 0.000 1.047 354 K CA 1.557 57.826 56.287 -0.030 0.000 0.942 354 K CB -0.142 32.339 32.500 -0.032 0.000 0.739 354 K HN 0.384 nan 8.250 nan 0.000 0.457 355 S N 0.433 116.101 115.700 -0.053 0.000 2.527 355 S HA 0.055 4.523 4.470 -0.004 0.000 0.222 355 S C 0.793 175.368 174.600 -0.042 0.000 0.985 355 S CA -0.246 57.940 58.200 -0.023 0.000 0.921 355 S CB -0.290 62.931 63.200 0.034 0.000 0.772 355 S HN 0.071 nan 8.310 nan 0.000 0.529 356 L N 2.494 123.664 121.223 -0.088 0.000 2.461 356 L HA 0.270 4.607 4.340 -0.004 0.000 0.272 356 L C 1.264 178.168 176.870 0.056 0.000 1.197 356 L CA -0.727 54.092 54.840 -0.035 0.000 0.836 356 L CB 0.204 42.255 42.059 -0.013 0.000 1.105 356 L HN 0.224 nan 8.230 nan 0.000 0.477 357 R N 2.468 123.014 120.500 0.077 0.000 2.503 357 R HA -0.092 4.245 4.340 -0.004 0.000 0.271 357 R C -0.182 176.186 176.300 0.112 0.000 0.960 357 R CA 0.579 56.738 56.100 0.099 0.000 1.104 357 R CB 0.139 30.515 30.300 0.127 0.000 0.879 357 R HN 0.661 nan 8.270 nan 0.000 0.420 358 K N 5.655 126.075 120.400 0.033 0.000 2.401 358 K HA 0.150 4.468 4.320 -0.004 0.000 0.278 358 K C -1.752 174.768 176.600 -0.133 0.000 1.018 358 K CA -0.808 55.452 56.287 -0.045 0.000 0.981 358 K CB 0.066 32.536 32.500 -0.050 0.000 0.933 358 K HN 0.574 nan 8.250 nan 0.000 0.477 359 P HA 0.221 nan 4.420 nan 0.000 0.258 359 P C -0.185 176.845 177.300 -0.450 0.000 1.416 359 P CA -0.028 62.824 63.100 -0.414 0.000 0.927 359 P CB -0.016 31.364 31.700 -0.534 0.000 1.444 360 F N -0.150 119.755 119.950 -0.075 0.000 2.754 360 F HA 0.280 4.804 4.527 -0.005 0.000 0.297 360 F C 2.403 178.347 175.800 0.240 0.000 1.122 360 F CA 0.541 58.543 58.000 0.003 0.000 1.400 360 F CB -0.964 37.968 39.000 -0.113 0.000 1.117 360 F HN -0.010 nan 8.300 nan 0.000 0.587 361 G N 0.197 109.137 108.800 0.233 0.000 2.708 361 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.210 361 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.210 361 G C 0.435 175.409 174.900 0.124 0.000 1.141 361 G CA 1.153 46.343 45.100 0.150 0.000 0.788 361 G HN 0.478 nan 8.290 nan 0.000 0.531 362 D N -1.323 119.177 120.400 0.167 0.000 2.562 362 D HA 0.030 4.667 4.640 -0.004 0.000 0.246 362 D C 1.340 177.726 176.300 0.142 0.000 1.347 362 D CA -0.712 53.352 54.000 0.106 0.000 0.800 362 D CB -0.981 39.855 40.800 0.060 0.000 1.111 362 D HN 0.329 nan 8.370 nan 0.000 0.508 363 F N -0.278 119.740 119.950 0.114 0.000 2.365 363 F HA 0.170 4.695 4.527 -0.003 0.000 0.300 363 F C 1.522 177.421 175.800 0.165 0.000 1.090 363 F CA 0.604 58.705 58.000 0.169 0.000 1.408 363 F CB -0.193 38.983 39.000 0.293 0.000 1.060 363 F HN -0.118 nan 8.300 nan 0.000 0.534 364 M N 0.259 119.546 119.600 -0.521 0.000 2.516 364 M HA 0.048 4.525 4.480 -0.004 0.000 0.259 364 M C 1.864 178.148 176.300 -0.026 0.000 1.146 364 M CA 0.502 55.563 55.300 -0.398 0.000 1.122 364 M CB -0.673 31.628 32.600 -0.499 0.000 1.341 364 M HN 0.150 nan 8.290 nan 0.000 0.478 365 E N 0.777 121.025 120.200 0.081 0.000 2.070 365 E HA -0.176 4.171 4.350 -0.004 0.000 0.197 365 E C -0.655 176.015 176.600 0.117 0.000 1.004 365 E CA 1.632 58.130 56.400 0.163 0.000 0.805 365 E CB -1.736 28.012 29.700 0.080 0.000 0.744 365 E HN 0.308 nan 8.360 nan 0.000 0.451 366 P HA -0.133 nan 4.420 nan 0.000 0.218 366 P C 1.080 178.370 177.300 -0.017 0.000 1.148 366 P CA 1.559 64.660 63.100 0.001 0.000 0.822 366 P CB 0.047 31.715 31.700 -0.054 0.000 0.784 367 K N -1.584 118.752 120.400 -0.107 0.000 2.062 367 K HA -0.017 4.300 4.320 -0.004 0.000 0.205 367 K C 1.755 178.323 176.600 -0.053 0.000 1.051 367 K CA 1.175 57.368 56.287 -0.158 0.000 0.941 367 K CB -1.062 31.242 32.500 -0.326 0.000 0.719 367 K HN 0.070 nan 8.250 nan 0.000 0.440 368 F N 1.691 121.645 119.950 0.008 0.000 2.134 368 F HA -0.143 4.380 4.527 -0.006 0.000 0.299 368 F C 2.002 177.823 175.800 0.036 0.000 1.097 368 F CA 1.400 59.410 58.000 0.017 0.000 1.264 368 F CB -0.343 38.650 39.000 -0.013 0.000 1.001 368 F HN 0.110 nan 8.300 nan 0.000 0.479 369 E N -0.682 119.657 120.200 0.233 0.000 2.077 369 E HA -0.240 4.108 4.350 -0.004 0.000 0.193 369 E C 2.069 178.760 176.600 0.151 0.000 0.989 369 E CA 1.390 57.883 56.400 0.154 0.000 0.800 369 E CB -0.460 29.310 29.700 0.118 0.000 0.746 369 E HN 0.409 nan 8.360 nan 0.000 0.452 370 F N 1.660 121.628 119.950 0.030 0.000 2.102 370 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 370 F C 2.208 178.057 175.800 0.081 0.000 1.105 370 F CA 1.432 59.449 58.000 0.027 0.000 1.239 370 F CB -0.425 38.549 39.000 -0.044 0.000 0.991 370 F HN -0.059 nan 8.300 nan 0.000 0.474 371 A N 0.136 122.919 122.820 -0.061 0.000 1.908 371 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 371 A C 2.364 179.911 177.584 -0.063 0.000 1.181 371 A CA 2.124 54.103 52.037 -0.097 0.000 0.627 371 A CB -1.490 17.539 19.000 0.048 0.000 0.818 371 A HN 0.314 nan 8.150 nan 0.000 0.445 372 V N 0.222 120.141 119.914 0.007 0.000 2.255 372 V HA -0.323 3.795 4.120 -0.004 0.000 0.247 372 V C 2.556 178.623 176.094 -0.045 0.000 1.051 372 V CA 2.536 64.842 62.300 0.011 0.000 1.018 372 V CB -0.645 31.206 31.823 0.046 0.000 0.641 372 V HN 0.577 nan 8.190 nan 0.000 0.445 373 K N -1.115 119.243 120.400 -0.070 0.000 2.026 373 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 373 K C 2.141 178.657 176.600 -0.140 0.000 1.048 373 K CA 1.841 58.078 56.287 -0.083 0.000 0.929 373 K CB -0.427 32.049 32.500 -0.040 0.000 0.713 373 K HN 0.385 nan 8.250 nan 0.000 0.439 374 F N 3.016 122.681 119.950 -0.476 0.000 2.126 374 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 374 F C 1.793 177.420 175.800 -0.290 0.000 1.096 374 F CA 1.452 59.149 58.000 -0.505 0.000 1.255 374 F CB -0.240 38.206 39.000 -0.924 0.000 0.997 374 F HN 0.052 nan 8.300 nan 0.000 0.479 375 N N 0.433 119.054 118.700 -0.132 0.000 2.381 375 N HA -0.093 4.645 4.740 -0.004 0.000 0.182 375 N C 1.872 177.288 175.510 -0.157 0.000 1.025 375 N CA 1.022 53.998 53.050 -0.123 0.000 0.888 375 N CB -0.592 37.882 38.487 -0.021 0.000 0.965 375 N HN 0.376 nan 8.380 nan 0.000 0.438 376 A N 0.675 123.400 122.820 -0.157 0.000 2.067 376 A HA -0.013 4.304 4.320 -0.004 0.000 0.219 376 A C 2.109 179.582 177.584 -0.185 0.000 1.158 376 A CA 0.624 52.580 52.037 -0.135 0.000 0.661 376 A CB -0.486 18.450 19.000 -0.106 0.000 0.801 376 A HN 0.236 nan 8.150 nan 0.000 0.452 377 L N -1.088 119.957 121.223 -0.296 0.000 2.465 377 L HA -0.046 4.291 4.340 -0.004 0.000 0.224 377 L C 0.411 177.091 176.870 -0.316 0.000 1.145 377 L CA 0.644 55.270 54.840 -0.357 0.000 0.834 377 L CB -0.645 41.089 42.059 -0.541 0.000 0.944 377 L HN 0.469 nan 8.230 nan 0.000 0.451 378 E N 0.365 120.423 120.200 -0.236 0.000 2.440 378 E HA -0.220 4.128 4.350 -0.004 0.000 0.246 378 E C -0.137 176.415 176.600 -0.079 0.000 1.165 378 E CA 0.006 56.335 56.400 -0.119 0.000 0.726 378 E CB -1.685 27.989 29.700 -0.043 0.000 1.271 378 E HN 0.459 nan 8.360 nan 0.000 0.397 379 L N 1.095 122.192 121.223 -0.209 0.000 2.483 379 L HA 0.096 4.434 4.340 -0.004 0.000 0.275 379 L C 0.996 177.843 176.870 -0.039 0.000 1.220 379 L CA 0.305 55.059 54.840 -0.143 0.000 0.833 379 L CB 0.121 42.013 42.059 -0.278 0.000 1.102 379 L HN 0.147 nan 8.230 nan 0.000 0.490 380 D N -1.120 119.271 120.400 -0.015 0.000 2.525 380 D HA 0.148 4.785 4.640 -0.004 0.000 0.249 380 D C 0.271 176.501 176.300 -0.117 0.000 1.072 380 D CA -0.674 53.296 54.000 -0.049 0.000 1.067 380 D CB 0.655 41.414 40.800 -0.069 0.000 1.282 380 D HN 0.338 nan 8.370 nan 0.000 0.587 381 D N -0.574 119.755 120.400 -0.119 0.000 2.158 381 D HA -0.188 4.450 4.640 -0.004 0.000 0.197 381 D C 1.926 177.877 176.300 -0.582 0.000 0.995 381 D CA 2.099 55.966 54.000 -0.221 0.000 0.846 381 D CB -0.170 40.716 40.800 0.142 0.000 0.941 381 D HN 0.496 nan 8.370 nan 0.000 0.456 382 S N 0.727 115.973 115.700 -0.757 0.000 2.387 382 S HA -0.132 4.335 4.470 -0.004 0.000 0.226 382 S C 1.491 175.862 174.600 -0.382 0.000 1.026 382 S CA 0.870 58.517 58.200 -0.922 0.000 0.972 382 S CB -0.028 62.540 63.200 -1.054 0.000 0.814 382 S HN 0.061 nan 8.310 nan 0.000 0.477 383 D N 2.207 122.471 120.400 -0.227 0.000 2.097 383 D HA 0.010 4.648 4.640 -0.004 0.000 0.197 383 D C 2.089 178.377 176.300 -0.020 0.000 0.984 383 D CA 1.034 54.992 54.000 -0.071 0.000 0.826 383 D CB -0.512 40.279 40.800 -0.015 0.000 0.973 383 D HN 0.382 nan 8.370 nan 0.000 0.460 384 L N 1.013 122.192 121.223 -0.073 0.000 2.083 384 L HA -0.158 4.179 4.340 -0.004 0.000 0.209 384 L C 2.641 179.510 176.870 -0.003 0.000 1.083 384 L CA 1.066 55.935 54.840 0.049 0.000 0.752 384 L CB -0.509 41.576 42.059 0.043 0.000 0.899 384 L HN -0.025 nan 8.230 nan 0.000 0.433 385 A N 0.573 123.205 122.820 -0.314 0.000 1.908 385 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 385 A C 2.187 179.887 177.584 0.194 0.000 1.181 385 A CA 1.864 53.821 52.037 -0.133 0.000 0.627 385 A CB -0.679 18.235 19.000 -0.143 0.000 0.818 385 A HN 0.421 nan 8.150 nan 0.000 0.445 386 I N -2.336 118.330 120.570 0.159 0.000 2.286 386 I HA -0.130 4.038 4.170 -0.004 0.000 0.245 386 I C 2.339 178.619 176.117 0.271 0.000 1.104 386 I CA 1.138 62.570 61.300 0.220 0.000 1.397 386 I CB -0.462 37.643 38.000 0.175 0.000 1.072 386 I HN 0.361 nan 8.210 nan 0.000 0.417 387 F N 2.943 122.968 119.950 0.126 0.000 2.095 387 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 387 F C 2.320 178.213 175.800 0.156 0.000 1.104 387 F CA 1.837 59.926 58.000 0.148 0.000 1.232 387 F CB -0.429 38.668 39.000 0.161 0.000 0.987 387 F HN 0.066 nan 8.300 nan 0.000 0.475 388 I N -1.278 119.311 120.570 0.031 0.000 2.546 388 I HA 0.001 4.169 4.170 -0.004 0.000 0.255 388 I C 2.233 178.393 176.117 0.071 0.000 1.163 388 I CA 1.317 62.577 61.300 -0.067 0.000 1.457 388 I CB -1.184 36.831 38.000 0.025 0.000 1.092 388 I HN 0.085 nan 8.210 nan 0.000 0.434 389 A N 1.568 124.518 122.820 0.216 0.000 1.898 389 A HA -0.047 4.270 4.320 -0.004 0.000 0.216 389 A C 2.413 180.044 177.584 0.079 0.000 1.181 389 A CA 1.800 53.950 52.037 0.188 0.000 0.620 389 A CB -1.044 18.084 19.000 0.214 0.000 0.819 389 A HN 0.317 nan 8.150 nan 0.000 0.442 390 V N 0.522 120.473 119.914 0.061 0.000 2.332 390 V HA -0.314 3.803 4.120 -0.004 0.000 0.248 390 V C 2.435 178.506 176.094 -0.039 0.000 1.055 390 V CA 2.148 64.472 62.300 0.040 0.000 1.038 390 V CB -0.710 31.173 31.823 0.099 0.000 0.651 390 V HN 0.579 nan 8.190 nan 0.000 0.450 391 I N -0.417 120.048 120.570 -0.175 0.000 2.127 391 I HA -0.302 3.865 4.170 -0.004 0.000 0.241 391 I C 2.304 178.394 176.117 -0.046 0.000 1.075 391 I CA 2.045 63.240 61.300 -0.175 0.000 1.334 391 I CB -0.389 37.425 38.000 -0.311 0.000 1.040 391 I HN 0.253 nan 8.210 nan 0.000 0.405 392 I N 0.323 120.883 120.570 -0.017 0.000 2.179 392 I HA -0.248 3.919 4.170 -0.004 0.000 0.242 392 I C 1.217 177.383 176.117 0.083 0.000 1.088 392 I CA 0.956 62.272 61.300 0.027 0.000 1.357 392 I CB -0.206 37.782 38.000 -0.021 0.000 1.051 392 I HN 0.171 nan 8.210 nan 0.000 0.409 393 L N 2.025 123.297 121.223 0.083 0.000 2.672 393 L HA 0.148 4.485 4.340 -0.004 0.000 0.238 393 L C 0.055 176.969 176.870 0.074 0.000 1.392 393 L CA 0.537 55.443 54.840 0.109 0.000 1.238 393 L CB -1.189 40.938 42.059 0.114 0.000 1.548 393 L HN 0.088 nan 8.230 nan 0.000 0.423 394 S N 0.142 115.880 115.700 0.063 0.000 2.422 394 S HA 0.333 4.800 4.470 -0.004 0.000 0.298 394 S C 1.345 175.963 174.600 0.031 0.000 1.118 394 S CA -0.420 57.804 58.200 0.041 0.000 1.083 394 S CB 1.630 64.848 63.200 0.030 0.000 0.971 394 S HN 0.611 nan 8.310 nan 0.000 0.478 395 G N 1.361 110.176 108.800 0.025 0.000 2.848 395 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.208 395 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.208 395 G C 0.386 175.284 174.900 -0.005 0.000 1.152 395 G CA 0.023 45.131 45.100 0.013 0.000 0.789 395 G HN 0.538 nan 8.290 nan 0.000 0.531 396 D N 0.011 120.404 120.400 -0.012 0.000 2.349 396 D HA 0.091 4.728 4.640 -0.004 0.000 0.214 396 D C 0.936 177.189 176.300 -0.077 0.000 1.063 396 D CA -0.137 53.846 54.000 -0.030 0.000 0.847 396 D CB 0.285 41.076 40.800 -0.015 0.000 0.933 396 D HN -0.007 nan 8.370 nan 0.000 0.513 397 R N 1.528 121.964 120.500 -0.107 0.000 2.570 397 R HA 0.174 4.511 4.340 -0.004 0.000 0.277 397 R C -2.296 173.823 176.300 -0.301 0.000 1.039 397 R CA -1.604 54.331 56.100 -0.275 0.000 1.065 397 R CB -0.828 29.346 30.300 -0.210 0.000 0.964 397 R HN 0.002 nan 8.270 nan 0.000 0.428 398 P HA 0.067 nan 4.420 nan 0.000 0.268 398 P C 0.545 177.781 177.300 -0.107 0.000 1.204 398 P CA 0.526 63.481 63.100 -0.241 0.000 0.768 398 P CB 0.564 32.136 31.700 -0.213 0.000 0.842 399 G N 1.874 110.657 108.800 -0.029 0.000 2.143 399 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.249 399 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.249 399 G C -0.073 174.836 174.900 0.016 0.000 0.981 399 G CA -0.474 44.636 45.100 0.017 0.000 0.665 399 G HN 0.449 nan 8.290 nan 0.000 0.528 400 L N 0.299 121.520 121.223 -0.004 0.000 2.416 400 L HA 0.338 4.675 4.340 -0.004 0.000 0.272 400 L C 2.069 178.937 176.870 -0.003 0.000 1.161 400 L CA -0.572 54.267 54.840 -0.001 0.000 0.845 400 L CB 0.685 42.739 42.059 -0.008 0.000 1.119 400 L HN 0.101 nan 8.230 nan 0.000 0.464 401 L N 2.205 123.425 121.223 -0.005 0.000 2.084 401 L HA 0.024 4.361 4.340 -0.004 0.000 0.202 401 L C 0.363 177.228 176.870 -0.010 0.000 1.074 401 L CA 0.953 55.789 54.840 -0.007 0.000 0.757 401 L CB -0.137 41.916 42.059 -0.010 0.000 0.918 401 L HN 0.672 nan 8.230 nan 0.000 0.444 402 N N -0.428 118.264 118.700 -0.014 0.000 2.707 402 N HA 0.190 4.927 4.740 -0.004 0.000 0.235 402 N C 0.603 176.107 175.510 -0.010 0.000 1.028 402 N CA -0.316 52.726 53.050 -0.014 0.000 0.906 402 N CB 2.048 40.523 38.487 -0.020 0.000 1.131 402 N HN -0.134 nan 8.380 nan 0.000 0.509 403 V N 1.848 121.759 119.914 -0.005 0.000 2.427 403 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 403 V C 2.426 178.523 176.094 0.004 0.000 1.051 403 V CA 1.683 63.983 62.300 -0.000 0.000 1.048 403 V CB -0.233 31.589 31.823 -0.000 0.000 0.666 403 V HN 0.570 nan 8.190 nan 0.000 0.456 404 K N 1.173 121.575 120.400 0.003 0.000 2.026 404 K HA -0.116 4.202 4.320 -0.004 0.000 0.208 404 K C -0.179 176.426 176.600 0.008 0.000 1.048 404 K CA 1.888 58.179 56.287 0.006 0.000 0.929 404 K CB -1.384 31.119 32.500 0.004 0.000 0.713 404 K HN 0.411 nan 8.250 nan 0.000 0.439 405 P HA -0.133 nan 4.420 nan 0.000 0.220 405 P C 1.207 178.514 177.300 0.011 0.000 1.148 405 P CA 1.325 64.426 63.100 0.001 0.000 0.803 405 P CB -0.018 31.675 31.700 -0.012 0.000 0.782 406 I N 0.288 120.866 120.570 0.013 0.000 2.252 406 I HA -0.191 3.976 4.170 -0.004 0.000 0.245 406 I C 2.510 178.652 176.117 0.041 0.000 1.102 406 I CA 1.454 62.773 61.300 0.032 0.000 1.385 406 I CB -0.701 37.318 38.000 0.032 0.000 1.064 406 I HN -0.061 nan 8.210 nan 0.000 0.414 407 E N 0.757 120.976 120.200 0.032 0.000 2.110 407 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 407 E C 1.671 178.295 176.600 0.040 0.000 0.988 407 E CA 1.273 57.695 56.400 0.037 0.000 0.804 407 E CB -0.103 29.615 29.700 0.029 0.000 0.745 407 E HN 0.442 nan 8.360 nan 0.000 0.458 408 D N 0.819 121.238 120.400 0.032 0.000 2.104 408 D HA -0.158 4.479 4.640 -0.004 0.000 0.194 408 D C 1.962 178.286 176.300 0.040 0.000 0.994 408 D CA 0.963 54.982 54.000 0.031 0.000 0.830 408 D CB -0.229 40.584 40.800 0.021 0.000 0.959 408 D HN 0.179 nan 8.370 nan 0.000 0.452 409 I N 0.501 121.097 120.570 0.044 0.000 2.179 409 I HA -0.264 3.903 4.170 -0.004 0.000 0.242 409 I C 2.581 178.739 176.117 0.069 0.000 1.088 409 I CA 1.062 62.396 61.300 0.056 0.000 1.357 409 I CB -0.281 37.760 38.000 0.069 0.000 1.051 409 I HN 0.001 nan 8.210 nan 0.000 0.409 410 Q N 0.498 120.341 119.800 0.072 0.000 2.170 410 Q HA -0.281 4.056 4.340 -0.004 0.000 0.203 410 Q C 1.944 177.998 176.000 0.091 0.000 0.976 410 Q CA 1.715 57.569 55.803 0.084 0.000 0.858 410 Q CB -0.130 28.654 28.738 0.078 0.000 0.907 410 Q HN 0.496 nan 8.270 nan 0.000 0.433 411 D N -0.037 120.409 120.400 0.077 0.000 2.104 411 D HA -0.182 4.455 4.640 -0.004 0.000 0.194 411 D C 1.317 177.663 176.300 0.076 0.000 0.994 411 D CA 1.265 55.311 54.000 0.077 0.000 0.830 411 D CB 0.082 40.917 40.800 0.058 0.000 0.959 411 D HN 0.216 nan 8.370 nan 0.000 0.452 412 N N 0.073 118.811 118.700 0.063 0.000 2.120 412 N HA -0.088 4.649 4.740 -0.004 0.000 0.188 412 N C 2.019 177.572 175.510 0.072 0.000 1.024 412 N CA 0.643 53.727 53.050 0.056 0.000 0.852 412 N CB -0.328 38.186 38.487 0.046 0.000 1.003 412 N HN 0.263 nan 8.380 nan 0.000 0.424 413 L N -0.037 121.241 121.223 0.092 0.000 2.056 413 L HA -0.110 4.228 4.340 -0.004 0.000 0.207 413 L C 2.031 178.989 176.870 0.147 0.000 1.078 413 L CA 0.770 55.680 54.840 0.117 0.000 0.749 413 L CB -0.459 41.675 42.059 0.124 0.000 0.901 413 L HN 0.179 nan 8.230 nan 0.000 0.433 414 L N -0.711 120.613 121.223 0.168 0.000 2.017 414 L HA -0.249 4.088 4.340 -0.004 0.000 0.208 414 L C 2.766 179.714 176.870 0.129 0.000 1.073 414 L CA 1.380 56.372 54.840 0.253 0.000 0.745 414 L CB -0.521 41.712 42.059 0.290 0.000 0.894 414 L HN 0.323 nan 8.230 nan 0.000 0.432 415 Q N -0.420 119.418 119.800 0.063 0.000 2.096 415 Q HA -0.228 4.110 4.340 -0.004 0.000 0.204 415 Q C 2.408 178.380 176.000 -0.047 0.000 0.982 415 Q CA 1.712 57.502 55.803 -0.021 0.000 0.850 415 Q CB -0.299 28.441 28.738 0.003 0.000 0.901 415 Q HN 0.586 nan 8.270 nan 0.000 0.422 416 A N 0.634 123.461 122.820 0.012 0.000 1.930 416 A HA -0.154 4.163 4.320 -0.004 0.000 0.217 416 A C 2.006 179.596 177.584 0.010 0.000 1.175 416 A CA 0.981 53.029 52.037 0.018 0.000 0.627 416 A CB -0.482 18.553 19.000 0.058 0.000 0.815 416 A HN 0.331 nan 8.150 nan 0.000 0.443 417 L N 0.125 121.376 121.223 0.048 0.000 2.027 417 L HA -0.119 4.218 4.340 -0.004 0.000 0.206 417 L C 2.239 179.059 176.870 -0.082 0.000 1.074 417 L CA 2.640 57.533 54.840 0.088 0.000 0.745 417 L CB -0.778 41.456 42.059 0.291 0.000 0.898 417 L HN 0.590 nan 8.230 nan 0.000 0.433 418 E N -0.816 119.131 120.200 -0.421 0.000 2.058 418 E HA -0.287 4.061 4.350 -0.004 0.000 0.194 418 E C 2.217 178.615 176.600 -0.338 0.000 0.997 418 E CA 1.746 57.655 56.400 -0.817 0.000 0.801 418 E CB -0.275 28.741 29.700 -1.141 0.000 0.746 418 E HN 0.431 nan 8.360 nan 0.000 0.450 419 L N 1.265 122.363 121.223 -0.208 0.000 2.017 419 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 419 L C 2.496 179.326 176.870 -0.067 0.000 1.073 419 L CA 2.131 56.904 54.840 -0.112 0.000 0.745 419 L CB -0.762 41.253 42.059 -0.073 0.000 0.894 419 L HN 0.154 nan 8.230 nan 0.000 0.432 420 Q N -0.295 119.478 119.800 -0.045 0.000 2.112 420 Q HA -0.217 4.121 4.340 -0.004 0.000 0.206 420 Q C 2.039 178.046 176.000 0.011 0.000 0.987 420 Q CA 2.410 58.203 55.803 -0.017 0.000 0.858 420 Q CB -0.558 28.180 28.738 0.001 0.000 0.905 420 Q HN 0.644 nan 8.270 nan 0.000 0.420 421 L N -0.392 120.847 121.223 0.026 0.000 2.109 421 L HA -0.110 4.228 4.340 -0.004 0.000 0.207 421 L C 2.426 179.341 176.870 0.075 0.000 1.086 421 L CA 1.278 56.181 54.840 0.104 0.000 0.760 421 L CB -0.411 41.684 42.059 0.060 0.000 0.910 421 L HN 0.166 nan 8.230 nan 0.000 0.437 422 K N 0.420 120.817 120.400 -0.006 0.000 2.032 422 K HA -0.163 4.155 4.320 -0.004 0.000 0.209 422 K C 2.068 178.661 176.600 -0.012 0.000 1.048 422 K CA 1.383 57.661 56.287 -0.014 0.000 0.927 422 K CB -0.178 32.293 32.500 -0.048 0.000 0.712 422 K HN 0.229 nan 8.250 nan 0.000 0.441 423 L N 0.241 121.449 121.223 -0.026 0.000 2.131 423 L HA -0.094 4.243 4.340 -0.004 0.000 0.206 423 L C 2.097 178.923 176.870 -0.074 0.000 1.087 423 L CA 0.759 55.574 54.840 -0.042 0.000 0.767 423 L CB -0.302 41.732 42.059 -0.041 0.000 0.917 423 L HN 0.196 nan 8.230 nan 0.000 0.441 424 N N -1.049 117.594 118.700 -0.095 0.000 2.395 424 N HA -0.074 4.663 4.740 -0.004 0.000 0.175 424 N C 0.565 175.788 175.510 -0.478 0.000 1.029 424 N CA 0.790 53.683 53.050 -0.262 0.000 0.897 424 N CB 0.359 38.691 38.487 -0.259 0.000 0.991 424 N HN 0.273 nan 8.380 nan 0.000 0.441 425 H N -0.677 118.360 119.070 -0.056 0.000 2.439 425 H HA 0.250 4.806 4.556 0.000 0.000 0.230 425 H C -1.822 173.481 175.328 -0.041 0.000 1.420 425 H CA -1.214 54.803 56.048 -0.052 0.000 1.305 425 H CB 1.326 31.052 29.762 -0.060 0.000 1.667 425 H HN 0.282 nan 8.280 nan 0.000 0.515 426 P HA -0.115 nan 4.420 nan 0.000 0.222 426 P C 0.952 178.262 177.300 0.017 0.000 1.147 426 P CA 1.009 64.115 63.100 0.011 0.000 0.790 426 P CB 0.588 32.281 31.700 -0.013 0.000 0.780 427 E N -0.526 119.687 120.200 0.021 0.000 2.479 427 E HA 0.087 4.435 4.350 -0.004 0.000 0.193 427 E C 0.366 176.977 176.600 0.018 0.000 1.049 427 E CA 0.207 56.616 56.400 0.014 0.000 0.870 427 E CB -0.033 29.671 29.700 0.006 0.000 0.944 427 E HN 0.053 nan 8.360 nan 0.000 0.492 428 S N 1.049 116.768 115.700 0.032 0.000 2.512 428 S HA 0.191 4.658 4.470 -0.004 0.000 0.291 428 S C -0.203 174.396 174.600 -0.001 0.000 1.151 428 S CA -0.290 57.916 58.200 0.010 0.000 1.120 428 S CB 0.382 63.585 63.200 0.006 0.000 1.029 428 S HN 0.007 nan 8.310 nan 0.000 0.485 429 S N 3.384 119.081 115.700 -0.004 0.000 2.537 429 S HA 0.086 4.554 4.470 -0.004 0.000 0.286 429 S C 0.599 175.200 174.600 0.002 0.000 1.299 429 S CA 0.243 58.445 58.200 0.003 0.000 1.067 429 S CB 0.054 63.254 63.200 0.000 0.000 0.864 429 S HN 0.787 nan 8.310 nan 0.000 0.494 430 Q N 1.543 121.357 119.800 0.024 0.000 2.461 430 Q HA -0.221 4.116 4.340 -0.004 0.000 0.264 430 Q C 0.648 176.660 176.000 0.020 0.000 1.085 430 Q CA 0.667 56.493 55.803 0.039 0.000 1.006 430 Q CB -2.023 26.727 28.738 0.021 0.000 1.437 430 Q HN 0.789 nan 8.270 nan 0.000 0.514 431 L N -0.652 120.575 121.223 0.006 0.000 2.042 431 L HA -0.135 4.202 4.340 -0.004 0.000 0.210 431 L C 1.832 178.704 176.870 0.004 0.000 1.076 431 L CA 2.266 57.074 54.840 -0.054 0.000 0.749 431 L CB -0.547 41.437 42.059 -0.125 0.000 0.893 431 L HN 0.359 nan 8.230 nan 0.000 0.432 432 F N 0.547 120.449 119.950 -0.079 0.000 2.043 432 F HA -0.254 4.270 4.527 -0.006 0.000 0.297 432 F C 2.374 178.157 175.800 -0.027 0.000 1.121 432 F CA 1.773 59.745 58.000 -0.045 0.000 1.199 432 F CB -1.085 37.908 39.000 -0.011 0.000 0.968 432 F HN 0.166 nan 8.300 nan 0.000 0.478 433 A N 0.116 122.889 122.820 -0.079 0.000 1.892 433 A HA -0.267 4.050 4.320 -0.004 0.000 0.218 433 A C 2.253 179.760 177.584 -0.128 0.000 1.188 433 A CA 2.247 54.186 52.037 -0.162 0.000 0.631 433 A CB -0.827 18.143 19.000 -0.050 0.000 0.822 433 A HN 0.503 nan 8.150 nan 0.000 0.447 434 K N -1.005 119.342 120.400 -0.088 0.000 2.097 434 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 434 K C 1.881 178.419 176.600 -0.103 0.000 1.049 434 K CA 1.250 57.486 56.287 -0.084 0.000 0.933 434 K CB -0.295 32.149 32.500 -0.093 0.000 0.717 434 K HN 0.394 nan 8.250 nan 0.000 0.442 435 L N 1.214 122.341 121.223 -0.161 0.000 2.027 435 L HA -0.092 4.245 4.340 -0.004 0.000 0.206 435 L C 1.745 178.561 176.870 -0.090 0.000 1.074 435 L CA 1.535 56.240 54.840 -0.225 0.000 0.745 435 L CB -0.422 41.427 42.059 -0.350 0.000 0.898 435 L HN 0.124 nan 8.230 nan 0.000 0.433 436 L N -0.802 120.363 121.223 -0.096 0.000 2.079 436 L HA -0.266 4.072 4.340 -0.004 0.000 0.210 436 L C 2.622 179.521 176.870 0.050 0.000 1.081 436 L CA 1.432 56.270 54.840 -0.005 0.000 0.752 436 L CB -0.693 41.245 42.059 -0.201 0.000 0.896 436 L HN 0.413 nan 8.230 nan 0.000 0.433 437 Q N -0.192 119.612 119.800 0.008 0.000 2.226 437 Q HA -0.174 4.164 4.340 -0.004 0.000 0.204 437 Q C 2.014 178.080 176.000 0.111 0.000 0.975 437 Q CA 0.894 56.721 55.803 0.041 0.000 0.866 437 Q CB -0.036 28.710 28.738 0.013 0.000 0.915 437 Q HN 0.367 nan 8.270 nan 0.000 0.440 438 K N 0.479 120.982 120.400 0.173 0.000 2.283 438 K HA -0.032 4.286 4.320 -0.004 0.000 0.202 438 K C 1.782 178.576 176.600 0.323 0.000 1.048 438 K CA 0.817 57.294 56.287 0.316 0.000 0.948 438 K CB -0.107 32.683 32.500 0.484 0.000 0.742 438 K HN 0.376 nan 8.250 nan 0.000 0.458 439 M N 0.241 120.017 119.600 0.293 0.000 2.358 439 M HA -0.127 4.351 4.480 -0.004 0.000 0.264 439 M C 1.797 178.158 176.300 0.102 0.000 1.064 439 M CA 1.288 56.722 55.300 0.223 0.000 1.093 439 M CB -0.648 32.071 32.600 0.198 0.000 1.401 439 M HN 0.019 nan 8.290 nan 0.000 0.440 440 T N 0.587 115.198 114.554 0.095 0.000 2.737 440 T HA -0.122 4.225 4.350 -0.004 0.000 0.265 440 T C 1.163 175.881 174.700 0.030 0.000 1.038 440 T CA 1.641 63.771 62.100 0.049 0.000 1.144 440 T CB -0.310 68.587 68.868 0.049 0.000 0.866 440 T HN 0.376 nan 8.240 nan 0.000 0.434 441 D N 1.209 121.650 120.400 0.069 0.000 2.117 441 D HA -0.041 4.597 4.640 -0.004 0.000 0.197 441 D C 2.016 178.219 176.300 -0.161 0.000 0.987 441 D CA 0.444 54.466 54.000 0.037 0.000 0.829 441 D CB -0.574 40.376 40.800 0.251 0.000 0.961 441 D HN 0.107 nan 8.370 nan 0.000 0.460 442 L N 0.584 121.662 121.223 -0.242 0.000 2.013 442 L HA -0.170 4.168 4.340 -0.004 0.000 0.212 442 L C 2.351 179.148 176.870 -0.122 0.000 1.073 442 L CA 1.487 56.123 54.840 -0.340 0.000 0.753 442 L CB -0.870 41.074 42.059 -0.191 0.000 0.890 442 L HN -0.036 nan 8.230 nan 0.000 0.432 443 R N -0.862 119.609 120.500 -0.050 0.000 2.092 443 R HA -0.121 4.216 4.340 -0.004 0.000 0.231 443 R C 2.149 178.419 176.300 -0.050 0.000 1.119 443 R CA 1.127 57.217 56.100 -0.017 0.000 0.970 443 R CB -0.226 30.053 30.300 -0.035 0.000 0.864 443 R HN 0.345 nan 8.270 nan 0.000 0.440 444 Q N 0.150 119.910 119.800 -0.066 0.000 2.167 444 Q HA -0.053 4.284 4.340 -0.004 0.000 0.202 444 Q C 2.175 178.137 176.000 -0.065 0.000 0.970 444 Q CA 1.364 57.130 55.803 -0.062 0.000 0.855 444 Q CB -0.087 28.625 28.738 -0.044 0.000 0.911 444 Q HN 0.456 nan 8.270 nan 0.000 0.438 445 I N -0.102 120.394 120.570 -0.123 0.000 2.226 445 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 445 I C 2.220 178.288 176.117 -0.082 0.000 1.100 445 I CA 0.801 61.979 61.300 -0.204 0.000 1.374 445 I CB -0.327 37.388 38.000 -0.475 0.000 1.057 445 I HN -0.034 nan 8.210 nan 0.000 0.413 446 V N 0.292 120.249 119.914 0.073 0.000 2.343 446 V HA -0.275 3.842 4.120 -0.004 0.000 0.247 446 V C 2.500 178.735 176.094 0.234 0.000 1.051 446 V CA 2.393 64.855 62.300 0.268 0.000 1.036 446 V CB -0.974 31.062 31.823 0.355 0.000 0.654 446 V HN 0.447 nan 8.190 nan 0.000 0.451 447 T N -0.445 114.177 114.554 0.113 0.000 2.652 447 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 447 T C 1.877 176.612 174.700 0.060 0.000 1.039 447 T CA 1.872 64.007 62.100 0.058 0.000 1.153 447 T CB -0.245 68.588 68.868 -0.058 0.000 0.863 447 T HN 0.572 nan 8.240 nan 0.000 0.428 448 E N -0.174 120.048 120.200 0.038 0.000 2.077 448 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 448 E C 2.141 178.780 176.600 0.066 0.000 0.989 448 E CA 0.853 57.271 56.400 0.030 0.000 0.800 448 E CB -0.223 29.483 29.700 0.009 0.000 0.746 448 E HN 0.596 nan 8.360 nan 0.000 0.452 449 H N 0.462 119.535 119.070 0.006 0.000 2.352 449 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 449 H C 2.313 177.649 175.328 0.012 0.000 1.097 449 H CA 1.728 57.800 56.048 0.040 0.000 1.311 449 H CB 0.127 29.942 29.762 0.087 0.000 1.377 449 H HN 0.161 nan 8.280 nan 0.000 0.504 450 V N 0.364 120.279 119.914 0.002 0.000 2.626 450 V HA -0.185 3.933 4.120 -0.004 0.000 0.252 450 V C 2.043 178.069 176.094 -0.114 0.000 1.067 450 V CA 1.620 63.857 62.300 -0.105 0.000 1.081 450 V CB -0.367 31.487 31.823 0.051 0.000 0.686 450 V HN 0.414 nan 8.190 nan 0.000 0.468 451 Q N -0.248 119.518 119.800 -0.057 0.000 2.084 451 Q HA -0.184 4.153 4.340 -0.004 0.000 0.202 451 Q C 2.255 178.188 176.000 -0.113 0.000 0.978 451 Q CA 2.117 57.881 55.803 -0.065 0.000 0.844 451 Q CB -0.357 28.360 28.738 -0.035 0.000 0.898 451 Q HN 0.661 nan 8.270 nan 0.000 0.426 452 L N 0.713 121.858 121.223 -0.131 0.000 2.046 452 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 452 L C 1.998 178.714 176.870 -0.256 0.000 1.077 452 L CA 1.508 56.246 54.840 -0.170 0.000 0.747 452 L CB -0.453 41.548 42.059 -0.097 0.000 0.896 452 L HN 0.185 nan 8.230 nan 0.000 0.432 453 L N -0.782 120.247 121.223 -0.323 0.000 2.043 453 L HA -0.297 4.040 4.340 -0.004 0.000 0.212 453 L C 2.709 179.439 176.870 -0.233 0.000 1.075 453 L CA 1.711 56.359 54.840 -0.320 0.000 0.752 453 L CB -0.612 41.171 42.059 -0.461 0.000 0.891 453 L HN 0.446 nan 8.230 nan 0.000 0.432 454 Q N -0.884 118.801 119.800 -0.191 0.000 2.079 454 Q HA -0.168 4.170 4.340 -0.004 0.000 0.200 454 Q C 2.366 178.282 176.000 -0.140 0.000 0.974 454 Q CA 1.455 57.176 55.803 -0.137 0.000 0.840 454 Q CB -0.222 28.458 28.738 -0.097 0.000 0.898 454 Q HN 0.373 nan 8.270 nan 0.000 0.430 455 V N 1.472 121.290 119.914 -0.159 0.000 2.332 455 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 455 V C 2.192 178.155 176.094 -0.219 0.000 1.055 455 V CA 1.720 63.917 62.300 -0.172 0.000 1.038 455 V CB -0.540 31.176 31.823 -0.178 0.000 0.651 455 V HN 0.342 nan 8.190 nan 0.000 0.450 456 I N 0.389 120.787 120.570 -0.288 0.000 2.226 456 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 456 I C 2.903 178.906 176.117 -0.189 0.000 1.100 456 I CA 2.018 63.121 61.300 -0.329 0.000 1.374 456 I CB -0.758 36.977 38.000 -0.442 0.000 1.057 456 I HN 0.377 nan 8.210 nan 0.000 0.413 457 K N 1.186 121.498 120.400 -0.147 0.000 2.063 457 K HA -0.193 4.125 4.320 -0.004 0.000 0.208 457 K C 2.018 178.569 176.600 -0.080 0.000 1.048 457 K CA 1.478 57.710 56.287 -0.092 0.000 0.928 457 K CB -0.785 31.667 32.500 -0.080 0.000 0.713 457 K HN 0.267 nan 8.250 nan 0.000 0.442 458 K N 0.275 120.620 120.400 -0.091 0.000 2.097 458 K HA -0.103 4.215 4.320 -0.004 0.000 0.206 458 K C 2.287 178.842 176.600 -0.075 0.000 1.049 458 K CA 2.099 58.341 56.287 -0.075 0.000 0.933 458 K CB -0.364 32.090 32.500 -0.077 0.000 0.717 458 K HN 0.728 nan 8.250 nan 0.000 0.442 459 T N -1.941 112.553 114.554 -0.100 0.000 2.985 459 T HA 0.135 4.482 4.350 -0.004 0.000 0.254 459 T C 0.470 175.123 174.700 -0.079 0.000 1.021 459 T CA -0.337 61.707 62.100 -0.095 0.000 0.957 459 T CB 0.499 69.292 68.868 -0.124 0.000 1.047 459 T HN -0.120 nan 8.240 nan 0.000 0.511 460 E N 1.025 121.179 120.200 -0.077 0.000 2.221 460 E HA 0.443 4.791 4.350 -0.004 0.000 0.268 460 E C 0.263 176.854 176.600 -0.016 0.000 0.933 460 E CA -0.346 56.034 56.400 -0.034 0.000 0.809 460 E CB 2.214 31.905 29.700 -0.015 0.000 1.190 460 E HN 0.155 nan 8.360 nan 0.000 0.406 461 T N -0.058 114.497 114.554 0.001 0.000 3.555 461 T HA -0.034 4.313 4.350 -0.004 0.000 0.201 461 T C -0.350 174.356 174.700 0.009 0.000 0.850 461 T CA 0.319 62.419 62.100 0.001 0.000 1.646 461 T CB -0.355 68.513 68.868 -0.001 0.000 1.774 461 T HN 0.447 nan 8.240 nan 0.000 0.447 462 D N 2.175 122.582 120.400 0.012 0.000 2.597 462 D HA 0.232 4.869 4.640 -0.004 0.000 0.228 462 D C -0.300 176.014 176.300 0.022 0.000 1.120 462 D CA 0.219 54.227 54.000 0.013 0.000 1.083 462 D CB -0.704 40.100 40.800 0.008 0.000 1.116 462 D HN 0.301 nan 8.370 nan 0.000 0.487 463 M N 1.722 121.340 119.600 0.031 0.000 2.151 463 M HA 0.209 4.687 4.480 -0.004 0.000 0.290 463 M C -0.957 175.380 176.300 0.060 0.000 0.965 463 M CA -0.580 54.752 55.300 0.054 0.000 0.930 463 M CB 2.016 34.660 32.600 0.072 0.000 1.560 463 M HN 0.270 nan 8.290 nan 0.000 0.438 464 S N 4.077 119.816 115.700 0.066 0.000 2.541 464 S HA 0.752 5.219 4.470 -0.004 0.000 0.283 464 S C -0.884 173.775 174.600 0.098 0.000 1.196 464 S CA -0.871 57.367 58.200 0.062 0.000 1.062 464 S CB 2.167 65.389 63.200 0.037 0.000 1.009 464 S HN 0.661 nan 8.310 nan 0.000 0.502 465 L N 3.216 124.498 121.223 0.099 0.000 2.356 465 L HA 0.396 4.733 4.340 -0.004 0.000 0.277 465 L C -0.114 176.846 176.870 0.150 0.000 0.996 465 L CA -0.458 54.471 54.840 0.147 0.000 0.822 465 L CB 1.473 43.620 42.059 0.147 0.000 1.256 465 L HN 0.949 nan 8.230 nan 0.000 0.413 466 H N 6.322 125.456 119.070 0.107 0.000 3.034 466 H HA 0.059 4.613 4.556 -0.003 0.000 0.324 466 H C -1.852 173.526 175.328 0.084 0.000 1.015 466 H CA -0.828 55.277 56.048 0.095 0.000 1.429 466 H CB 1.328 31.162 29.762 0.120 0.000 1.429 466 H HN 0.491 nan 8.280 nan 0.000 0.585 467 P HA -0.243 nan 4.420 nan 0.000 0.217 467 P C 1.776 179.166 177.300 0.150 0.000 1.158 467 P CA 0.895 63.985 63.100 -0.017 0.000 0.887 467 P CB 0.211 31.817 31.700 -0.155 0.000 0.792 468 L N -1.258 120.191 121.223 0.377 0.000 2.093 468 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 468 L C 2.232 179.160 176.870 0.096 0.000 1.085 468 L CA 1.703 56.666 54.840 0.204 0.000 0.755 468 L CB -1.425 40.729 42.059 0.157 0.000 0.904 468 L HN -0.081 nan 8.230 nan 0.000 0.435 469 L N -1.431 119.890 121.223 0.163 0.000 2.156 469 L HA -0.179 4.158 4.340 -0.004 0.000 0.208 469 L C 2.560 179.537 176.870 0.179 0.000 1.095 469 L CA 0.821 55.724 54.840 0.105 0.000 0.770 469 L CB -0.558 41.653 42.059 0.252 0.000 0.914 469 L HN 0.356 nan 8.230 nan 0.000 0.439 470 Q N -0.064 119.856 119.800 0.200 0.000 2.096 470 Q HA -0.279 4.058 4.340 -0.004 0.000 0.204 470 Q C 2.108 178.171 176.000 0.105 0.000 0.982 470 Q CA 1.881 57.786 55.803 0.171 0.000 0.850 470 Q CB -0.123 28.681 28.738 0.111 0.000 0.901 470 Q HN 0.355 nan 8.270 nan 0.000 0.422 471 E N 1.209 121.440 120.200 0.052 0.000 2.051 471 E HA -0.156 4.191 4.350 -0.004 0.000 0.192 471 E C 1.734 178.305 176.600 -0.049 0.000 0.991 471 E CA 1.168 57.570 56.400 0.004 0.000 0.799 471 E CB -0.299 29.400 29.700 -0.002 0.000 0.748 471 E HN 0.340 nan 8.360 nan 0.000 0.449 472 I N -0.273 120.232 120.570 -0.109 0.000 2.163 472 I HA -0.292 3.875 4.170 -0.004 0.000 0.243 472 I C 1.866 177.853 176.117 -0.216 0.000 1.085 472 I CA 1.351 62.514 61.300 -0.229 0.000 1.347 472 I CB -0.370 37.424 38.000 -0.344 0.000 1.044 472 I HN 0.162 nan 8.210 nan 0.000 0.408 473 Y N 0.742 121.038 120.300 -0.006 0.000 2.439 473 Y HA -0.045 4.502 4.550 -0.004 0.000 0.292 473 Y C 1.468 177.337 175.900 -0.052 0.000 1.130 473 Y CA 0.593 58.679 58.100 -0.023 0.000 1.254 473 Y CB -0.295 38.178 38.460 0.022 0.000 1.000 473 Y HN 0.054 nan 8.280 nan 0.000 0.554 474 K N 1.800 122.250 120.400 0.083 0.000 2.292 474 K HA 0.350 4.668 4.320 -0.004 0.000 0.270 474 K C -1.292 175.297 176.600 -0.019 0.000 1.062 474 K CA 0.336 56.645 56.287 0.036 0.000 0.916 474 K CB 0.261 32.786 32.500 0.042 0.000 1.166 474 K HN 0.200 nan 8.250 nan 0.000 0.458 475 D N 5.535 125.918 120.400 -0.028 0.000 2.438 475 D HA 0.226 4.864 4.640 -0.004 0.000 0.257 475 D C -0.769 175.506 176.300 -0.042 0.000 1.148 475 D CA -0.605 53.394 54.000 -0.001 0.000 0.902 475 D CB 0.794 41.609 40.800 0.026 0.000 1.062 475 D HN 0.520 nan 8.370 nan 0.000 0.518 476 L N 3.458 124.630 121.223 -0.085 0.000 2.278 476 L HA 0.529 4.866 4.340 -0.004 0.000 0.287 476 L C -0.538 176.306 176.870 -0.043 0.000 1.072 476 L CA 0.117 54.804 54.840 -0.254 0.000 0.819 476 L CB -0.442 41.442 42.059 -0.291 0.000 1.176 476 L HN 0.684 nan 8.230 nan 0.000 0.435 477 Y N 0.000 120.415 120.300 0.192 0.000 2.660 477 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 477 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 477 Y CB 0.000 38.550 38.460 0.151 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758