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 2ewp_1_B DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLEA 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.354 177.300 0.089 0.000 1.155 233 P CA 0.000 63.134 63.100 0.057 0.000 0.800 233 P CB 0.000 31.721 31.700 0.035 0.000 0.726 234 Y N 2.125 122.416 120.300 -0.016 0.000 2.802 234 Y HA -0.023 4.525 4.550 -0.004 0.000 0.351 234 Y C 1.144 177.027 175.900 -0.028 0.000 1.237 234 Y CA 0.018 58.105 58.100 -0.022 0.000 1.599 234 Y CB -0.041 38.403 38.460 -0.026 0.000 1.214 234 Y HN 0.253 nan 8.280 nan 0.000 0.520 235 N N 5.109 123.639 118.700 -0.283 0.000 2.822 235 N HA -0.258 4.480 4.740 -0.004 0.000 0.307 235 N C 0.801 175.701 175.510 -1.017 0.000 1.153 235 N CA 0.944 53.693 53.050 -0.503 0.000 0.852 235 N CB 0.009 38.362 38.487 -0.224 0.000 1.039 235 N HN 0.675 nan 8.380 nan 0.000 0.597 236 K N 2.263 122.099 120.400 -0.940 0.000 2.426 236 K HA 0.192 4.510 4.320 -0.004 0.000 0.193 236 K C 1.833 178.112 176.600 -0.535 0.000 1.028 236 K CA 0.080 55.844 56.287 -0.872 0.000 1.047 236 K CB 0.187 32.260 32.500 -0.712 0.000 0.821 236 K HN 0.451 nan 8.250 nan 0.000 0.513 237 I N -0.194 120.180 120.570 -0.325 0.000 2.179 237 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 237 I C 1.744 177.809 176.117 -0.087 0.000 1.088 237 I CA 1.036 62.248 61.300 -0.147 0.000 1.357 237 I CB -0.065 37.880 38.000 -0.091 0.000 1.051 237 I HN -0.040 nan 8.210 nan 0.000 0.409 238 V N -0.391 119.466 119.914 -0.096 0.000 2.343 238 V HA -0.307 3.811 4.120 -0.004 0.000 0.247 238 V C 2.539 178.615 176.094 -0.030 0.000 1.051 238 V CA 2.144 64.404 62.300 -0.068 0.000 1.036 238 V CB -0.690 31.083 31.823 -0.084 0.000 0.654 238 V HN 0.472 nan 8.190 nan 0.000 0.451 239 S N -0.970 114.711 115.700 -0.032 0.000 2.359 239 S HA -0.263 4.205 4.470 -0.004 0.000 0.224 239 S C 2.069 176.720 174.600 0.085 0.000 1.035 239 S CA 1.728 59.943 58.200 0.025 0.000 1.018 239 S CB -0.395 62.830 63.200 0.042 0.000 0.876 239 S HN 0.710 nan 8.310 nan 0.000 0.448 240 H N 1.388 120.447 119.070 -0.019 0.000 2.352 240 H HA 0.026 4.580 4.556 -0.004 0.000 0.299 240 H C 2.121 177.426 175.328 -0.038 0.000 1.097 240 H CA 1.518 57.543 56.048 -0.038 0.000 1.311 240 H CB -0.775 28.955 29.762 -0.054 0.000 1.377 240 H HN 0.353 nan 8.280 nan 0.000 0.504 241 L N -0.182 121.103 121.223 0.103 0.000 2.046 241 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 241 L C 2.547 179.470 176.870 0.088 0.000 1.077 241 L CA 0.881 55.769 54.840 0.080 0.000 0.747 241 L CB -0.488 41.595 42.059 0.041 0.000 0.896 241 L HN 0.200 nan 8.230 nan 0.000 0.432 242 L N -0.477 120.779 121.223 0.055 0.000 2.046 242 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 242 L C 2.632 179.537 176.870 0.059 0.000 1.077 242 L CA 1.312 56.182 54.840 0.050 0.000 0.747 242 L CB -0.591 41.492 42.059 0.041 0.000 0.896 242 L HN 0.274 nan 8.230 nan 0.000 0.432 243 V N -2.076 117.871 119.914 0.056 0.000 2.667 243 V HA -0.022 4.096 4.120 -0.004 0.000 0.252 243 V C 2.315 178.401 176.094 -0.013 0.000 1.065 243 V CA 1.413 63.727 62.300 0.025 0.000 1.083 243 V CB -0.471 31.363 31.823 0.019 0.000 0.692 243 V HN 0.281 nan 8.190 nan 0.000 0.468 244 A N 0.309 123.129 122.820 -0.000 0.000 2.168 244 A HA 0.033 4.351 4.320 -0.004 0.000 0.215 244 A C 1.303 179.017 177.584 0.216 0.000 1.152 244 A CA 0.775 52.833 52.037 0.034 0.000 0.716 244 A CB -0.569 18.470 19.000 0.065 0.000 0.794 244 A HN 0.703 nan 8.150 nan 0.000 0.465 245 E N 1.609 121.901 120.200 0.155 0.000 2.415 245 E HA 0.252 4.600 4.350 -0.004 0.000 0.260 245 E C -2.289 174.361 176.600 0.083 0.000 1.016 245 E CA -1.690 54.774 56.400 0.107 0.000 0.924 245 E CB 0.159 29.898 29.700 0.065 0.000 0.961 245 E HN 0.257 nan 8.360 nan 0.000 0.459 246 P HA 0.041 nan 4.420 nan 0.000 0.271 246 P C -0.586 176.741 177.300 0.044 0.000 1.233 246 P CA -0.124 63.009 63.100 0.055 0.000 0.789 246 P CB 0.491 32.203 31.700 0.021 0.000 0.951 247 E N 0.754 120.985 120.200 0.052 0.000 2.374 247 E HA 0.115 4.463 4.350 -0.004 0.000 0.260 247 E C -0.007 176.608 176.600 0.025 0.000 1.101 247 E CA -0.351 56.080 56.400 0.052 0.000 0.907 247 E CB 0.407 30.150 29.700 0.073 0.000 1.014 247 E HN 0.296 nan 8.360 nan 0.000 0.427 248 K N 1.214 121.617 120.400 0.004 0.000 2.511 248 K HA 0.030 4.347 4.320 -0.004 0.000 0.280 248 K C 0.037 176.571 176.600 -0.110 0.000 1.008 248 K CA 0.553 56.773 56.287 -0.112 0.000 1.050 248 K CB 0.131 32.512 32.500 -0.199 0.000 0.889 248 K HN 0.305 nan 8.250 nan 0.000 0.484 249 I N 3.339 123.802 120.570 -0.177 0.000 2.493 249 I HA 0.248 4.416 4.170 -0.004 0.000 0.298 249 I C -0.661 175.325 176.117 -0.219 0.000 0.998 249 I CA -1.007 60.253 61.300 -0.066 0.000 1.137 249 I CB 1.030 39.029 38.000 -0.001 0.000 1.310 249 I HN 0.398 nan 8.210 nan 0.000 0.445 250 Y N 2.762 123.077 120.300 0.026 0.000 2.420 250 Y HA 0.481 5.029 4.550 -0.003 0.000 0.334 250 Y C 0.986 176.888 175.900 0.004 0.000 1.094 250 Y CA -0.566 57.550 58.100 0.026 0.000 1.126 250 Y CB 1.859 40.333 38.460 0.023 0.000 1.217 250 Y HN 0.634 nan 8.280 nan 0.000 0.462 251 A N 2.170 125.066 122.820 0.127 0.000 1.897 251 A HA -0.061 4.257 4.320 -0.004 0.000 0.215 251 A C 0.980 178.550 177.584 -0.024 0.000 1.181 251 A CA 0.972 52.999 52.037 -0.015 0.000 0.620 251 A CB -0.701 18.229 19.000 -0.117 0.000 0.821 251 A HN 0.938 nan 8.150 nan 0.000 0.443 252 M N -0.408 119.221 119.600 0.048 0.000 2.573 252 M HA -0.105 4.372 4.480 -0.004 0.000 0.184 252 M C -2.360 173.921 176.300 -0.033 0.000 0.953 252 M CA 0.180 55.492 55.300 0.021 0.000 0.592 252 M CB -1.699 30.912 32.600 0.018 0.000 1.151 252 M HN 0.341 nan 8.290 nan 0.000 0.850 253 P HA 0.117 nan 4.420 nan 0.000 0.275 253 P C -0.384 176.906 177.300 -0.018 0.000 1.228 253 P CA -0.012 63.043 63.100 -0.074 0.000 0.786 253 P CB 0.625 32.290 31.700 -0.059 0.000 0.927 254 D N 3.188 123.573 120.400 -0.024 0.000 2.382 254 D HA 0.030 4.668 4.640 -0.004 0.000 0.259 254 D C -1.269 175.036 176.300 0.008 0.000 1.224 254 D CA -1.336 52.658 54.000 -0.009 0.000 0.894 254 D CB 0.731 41.522 40.800 -0.015 0.000 1.127 254 D HN 0.220 nan 8.370 nan 0.000 0.487 255 P HA -0.001 nan 4.420 nan 0.000 0.249 255 P C 0.649 177.959 177.300 0.016 0.000 1.241 255 P CA 0.432 63.544 63.100 0.021 0.000 0.781 255 P CB 0.120 31.831 31.700 0.019 0.000 1.088 256 T N -4.474 110.086 114.554 0.010 0.000 3.044 256 T HA 0.227 4.575 4.350 -0.004 0.000 0.260 256 T C 0.478 175.183 174.700 0.008 0.000 1.019 256 T CA -0.187 61.918 62.100 0.008 0.000 0.921 256 T CB -0.158 68.712 68.868 0.003 0.000 1.053 256 T HN -0.212 nan 8.240 nan 0.000 0.533 257 V N 4.456 124.376 119.914 0.010 0.000 2.472 257 V HA 0.457 4.575 4.120 -0.004 0.000 0.290 257 V C -2.194 173.910 176.094 0.017 0.000 1.037 257 V CA -2.260 60.046 62.300 0.009 0.000 0.908 257 V CB 1.627 33.452 31.823 0.004 0.000 0.985 257 V HN 0.275 nan 8.190 nan 0.000 0.454 258 P HA 0.143 nan 4.420 nan 0.000 0.271 258 P C -0.725 176.591 177.300 0.027 0.000 1.226 258 P CA -0.354 62.758 63.100 0.020 0.000 0.765 258 P CB 0.494 32.203 31.700 0.015 0.000 0.835 259 D N 1.713 122.134 120.400 0.035 0.000 2.426 259 D HA 0.201 4.839 4.640 -0.004 0.000 0.261 259 D C 0.625 176.948 176.300 0.038 0.000 1.245 259 D CA 1.129 55.157 54.000 0.045 0.000 0.917 259 D CB 0.058 40.886 40.800 0.046 0.000 1.123 259 D HN 0.372 nan 8.370 nan 0.000 0.508 260 S N 1.114 116.839 115.700 0.042 0.000 2.672 260 S HA 0.243 4.711 4.470 -0.004 0.000 0.271 260 S C 0.688 175.312 174.600 0.039 0.000 1.171 260 S CA -0.837 57.383 58.200 0.034 0.000 0.817 260 S CB 1.371 64.585 63.200 0.024 0.000 1.150 260 S HN 0.310 nan 8.310 nan 0.000 0.478 261 D N 0.722 121.142 120.400 0.034 0.000 2.144 261 D HA -0.154 4.483 4.640 -0.004 0.000 0.199 261 D C 1.737 178.055 176.300 0.030 0.000 0.984 261 D CA 1.077 55.099 54.000 0.037 0.000 0.834 261 D CB -0.331 40.489 40.800 0.034 0.000 0.955 261 D HN 0.432 nan 8.370 nan 0.000 0.465 262 I N 1.275 121.856 120.570 0.018 0.000 2.233 262 I HA -0.143 4.025 4.170 -0.004 0.000 0.243 262 I C 2.594 178.712 176.117 0.001 0.000 1.093 262 I CA 0.658 61.962 61.300 0.005 0.000 1.380 262 I CB -1.147 36.852 38.000 -0.001 0.000 1.067 262 I HN 0.065 nan 8.210 nan 0.000 0.413 263 K N 1.425 121.831 120.400 0.009 0.000 2.074 263 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 263 K C 2.176 178.776 176.600 0.001 0.000 1.048 263 K CA 1.754 58.043 56.287 0.004 0.000 0.926 263 K CB 0.043 32.558 32.500 0.025 0.000 0.713 263 K HN 0.254 nan 8.250 nan 0.000 0.444 264 A N 1.537 124.384 122.820 0.045 0.000 1.845 264 A HA -0.153 4.165 4.320 -0.004 0.000 0.215 264 A C 2.183 179.758 177.584 -0.015 0.000 1.195 264 A CA 1.552 53.636 52.037 0.078 0.000 0.616 264 A CB -0.751 18.319 19.000 0.117 0.000 0.832 264 A HN 0.328 nan 8.150 nan 0.000 0.443 265 L N -0.575 120.645 121.223 -0.006 0.000 2.083 265 L HA -0.174 4.163 4.340 -0.004 0.000 0.209 265 L C 2.752 179.592 176.870 -0.050 0.000 1.083 265 L CA 1.712 56.540 54.840 -0.020 0.000 0.752 265 L CB -1.067 40.989 42.059 -0.006 0.000 0.899 265 L HN 0.371 nan 8.230 nan 0.000 0.433 266 T N -1.192 113.328 114.554 -0.057 0.000 2.746 266 T HA -0.166 4.181 4.350 -0.004 0.000 0.267 266 T C 1.928 176.560 174.700 -0.114 0.000 1.039 266 T CA 1.913 63.970 62.100 -0.071 0.000 1.142 266 T CB -0.343 68.489 68.868 -0.059 0.000 0.866 266 T HN 0.367 nan 8.240 nan 0.000 0.444 267 T N 2.522 116.969 114.554 -0.177 0.000 2.708 267 T HA 0.041 4.389 4.350 -0.004 0.000 0.266 267 T C 2.010 176.532 174.700 -0.296 0.000 1.037 267 T CA 0.902 62.814 62.100 -0.313 0.000 1.146 267 T CB -0.476 68.016 68.868 -0.626 0.000 0.865 267 T HN 0.233 nan 8.240 nan 0.000 0.435 268 L N 0.306 121.377 121.223 -0.254 0.000 2.093 268 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 268 L C 2.897 179.716 176.870 -0.085 0.000 1.085 268 L CA 0.764 55.485 54.840 -0.200 0.000 0.755 268 L CB -0.625 41.316 42.059 -0.197 0.000 0.904 268 L HN 0.383 nan 8.230 nan 0.000 0.435 269 C N -0.295 118.972 119.300 -0.055 0.000 2.432 269 C HA -0.188 4.270 4.460 -0.004 0.000 0.277 269 C C 2.579 177.548 174.990 -0.035 0.000 1.249 269 C CA 1.125 60.135 59.018 -0.013 0.000 1.725 269 C CB -0.632 27.099 27.740 -0.015 0.000 2.028 269 C HN 0.583 nan 8.230 nan 0.000 0.477 270 D N 0.401 120.763 120.400 -0.063 0.000 2.097 270 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 270 D C 1.992 178.262 176.300 -0.049 0.000 0.984 270 D CA 1.029 54.993 54.000 -0.059 0.000 0.826 270 D CB -0.442 40.314 40.800 -0.074 0.000 0.973 270 D HN 0.299 nan 8.370 nan 0.000 0.460 271 L N 0.706 121.889 121.223 -0.067 0.000 2.012 271 L HA -0.057 4.281 4.340 -0.004 0.000 0.210 271 L C 2.227 179.094 176.870 -0.004 0.000 1.073 271 L CA 2.483 57.300 54.840 -0.039 0.000 0.748 271 L CB -1.082 40.940 42.059 -0.062 0.000 0.891 271 L HN 0.062 nan 8.230 nan 0.000 0.431 272 A N -0.828 121.994 122.820 0.003 0.000 1.902 272 A HA -0.224 4.093 4.320 -0.004 0.000 0.217 272 A C 1.981 179.574 177.584 0.013 0.000 1.181 272 A CA 1.870 53.931 52.037 0.039 0.000 0.623 272 A CB -0.913 18.128 19.000 0.069 0.000 0.818 272 A HN 0.562 nan 8.150 nan 0.000 0.443 273 D N -0.522 119.866 120.400 -0.020 0.000 2.144 273 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 273 D C 2.189 178.477 176.300 -0.021 0.000 0.984 273 D CA 1.132 55.105 54.000 -0.045 0.000 0.834 273 D CB -0.289 40.477 40.800 -0.057 0.000 0.955 273 D HN 0.464 nan 8.370 nan 0.000 0.465 274 R N 0.428 120.925 120.500 -0.005 0.000 2.090 274 R HA -0.003 4.335 4.340 -0.004 0.000 0.228 274 R C 2.173 178.489 176.300 0.026 0.000 1.110 274 R CA 0.683 56.790 56.100 0.012 0.000 0.973 274 R CB -0.032 30.278 30.300 0.017 0.000 0.869 274 R HN 0.298 nan 8.270 nan 0.000 0.440 275 E N 0.808 121.026 120.200 0.030 0.000 2.077 275 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 275 E C 2.016 178.651 176.600 0.057 0.000 0.989 275 E CA 1.056 57.480 56.400 0.040 0.000 0.800 275 E CB -0.079 29.651 29.700 0.049 0.000 0.746 275 E HN 0.273 nan 8.360 nan 0.000 0.452 276 L N 0.485 121.747 121.223 0.065 0.000 2.083 276 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 276 L C 2.452 179.384 176.870 0.103 0.000 1.083 276 L CA 0.552 55.454 54.840 0.103 0.000 0.752 276 L CB -0.362 41.730 42.059 0.055 0.000 0.899 276 L HN 0.050 nan 8.230 nan 0.000 0.433 277 V N 0.026 119.976 119.914 0.060 0.000 2.252 277 V HA -0.294 3.824 4.120 -0.004 0.000 0.249 277 V C 2.518 178.662 176.094 0.082 0.000 1.056 277 V CA 2.135 64.472 62.300 0.062 0.000 1.022 277 V CB -0.605 31.240 31.823 0.037 0.000 0.641 277 V HN 0.480 nan 8.190 nan 0.000 0.445 278 V N -1.630 118.332 119.914 0.079 0.000 2.626 278 V HA -0.172 3.946 4.120 -0.004 0.000 0.252 278 V C 2.117 178.296 176.094 0.141 0.000 1.067 278 V CA 1.823 64.181 62.300 0.097 0.000 1.081 278 V CB -0.825 31.043 31.823 0.075 0.000 0.686 278 V HN 0.463 nan 8.190 nan 0.000 0.468 279 I N -0.258 120.388 120.570 0.127 0.000 2.226 279 I HA -0.154 4.014 4.170 -0.004 0.000 0.245 279 I C 2.482 178.752 176.117 0.254 0.000 1.100 279 I CA 1.665 63.079 61.300 0.190 0.000 1.374 279 I CB -0.293 37.787 38.000 0.134 0.000 1.057 279 I HN 0.261 nan 8.210 nan 0.000 0.413 280 I N 1.080 121.750 120.570 0.168 0.000 2.208 280 I HA -0.209 3.959 4.170 -0.004 0.000 0.245 280 I C 2.590 178.730 176.117 0.038 0.000 1.097 280 I CA 1.728 63.093 61.300 0.108 0.000 1.363 280 I CB -1.293 36.795 38.000 0.147 0.000 1.051 280 I HN 0.179 nan 8.210 nan 0.000 0.413 281 G N -0.994 107.845 108.800 0.065 0.000 2.418 281 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.217 281 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.217 281 G C 1.596 176.477 174.900 -0.031 0.000 1.158 281 G CA 0.717 45.817 45.100 -0.001 0.000 0.771 281 G HN 0.531 nan 8.290 nan 0.000 0.545 282 W N 1.926 123.188 121.300 -0.064 0.000 2.335 282 W HA -0.004 4.654 4.660 -0.003 0.000 0.311 282 W C 2.653 179.076 176.519 -0.159 0.000 1.213 282 W CA 2.428 59.757 57.345 -0.027 0.000 1.274 282 W CB -0.345 29.090 29.460 -0.042 0.000 1.148 282 W HN 0.241 nan 8.180 nan 0.000 0.498 283 A N 0.652 123.195 122.820 -0.462 0.000 1.978 283 A HA -0.228 4.090 4.320 -0.004 0.000 0.220 283 A C 1.946 178.976 177.584 -0.923 0.000 1.170 283 A CA 2.010 53.386 52.037 -1.101 0.000 0.636 283 A CB -0.773 17.506 19.000 -1.202 0.000 0.810 283 A HN 0.441 nan 8.150 nan 0.000 0.448 284 K N -1.024 119.095 120.400 -0.468 0.000 2.209 284 K HA -0.139 4.179 4.320 -0.004 0.000 0.204 284 K C 1.523 177.953 176.600 -0.284 0.000 1.048 284 K CA 1.254 57.415 56.287 -0.209 0.000 0.940 284 K CB -0.235 32.136 32.500 -0.216 0.000 0.729 284 K HN 0.599 nan 8.250 nan 0.000 0.451 285 H N 0.097 119.019 119.070 -0.247 0.000 2.548 285 H HA 0.110 4.664 4.556 -0.004 0.000 0.268 285 H C 0.484 175.641 175.328 -0.286 0.000 0.975 285 H CA 0.349 56.253 56.048 -0.240 0.000 1.195 285 H CB -0.064 29.561 29.762 -0.227 0.000 1.397 285 H HN 0.085 nan 8.280 nan 0.000 0.572 286 I N 3.742 124.127 120.570 -0.307 0.000 2.517 286 I HA 0.057 4.225 4.170 -0.004 0.000 0.285 286 I C -2.029 174.036 176.117 -0.087 0.000 1.106 286 I CA -1.730 59.402 61.300 -0.280 0.000 1.402 286 I CB 0.781 38.492 38.000 -0.482 0.000 1.399 286 I HN -0.201 nan 8.210 nan 0.000 0.535 287 P HA 0.097 nan 4.420 nan 0.000 0.267 287 P C 0.816 178.123 177.300 0.012 0.000 1.209 287 P CA 0.514 63.613 63.100 -0.001 0.000 0.763 287 P CB 0.799 32.511 31.700 0.019 0.000 0.816 288 G N 2.711 111.523 108.800 0.020 0.000 2.254 288 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.225 288 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.225 288 G C 0.808 175.720 174.900 0.019 0.000 1.003 288 G CA 0.144 45.251 45.100 0.012 0.000 0.622 288 G HN 0.483 nan 8.290 nan 0.000 0.507 289 F N 3.136 123.028 119.950 -0.097 0.000 2.075 289 F HA 0.021 4.546 4.527 -0.004 0.000 0.297 289 F C 2.715 178.462 175.800 -0.087 0.000 1.113 289 F CA 2.823 60.759 58.000 -0.107 0.000 1.218 289 F CB -0.231 38.671 39.000 -0.163 0.000 0.984 289 F HN 0.434 nan 8.300 nan 0.000 0.472 290 S N -1.413 114.272 115.700 -0.025 0.000 2.603 290 S HA -0.051 4.416 4.470 -0.004 0.000 0.220 290 S C 1.607 176.134 174.600 -0.121 0.000 0.967 290 S CA 0.643 58.778 58.200 -0.108 0.000 0.920 290 S CB -1.242 61.974 63.200 0.027 0.000 0.773 290 S HN 0.553 nan 8.310 nan 0.000 0.529 291 T N 0.044 114.536 114.554 -0.104 0.000 3.081 291 T HA 0.340 4.688 4.350 -0.004 0.000 0.255 291 T C 0.685 175.314 174.700 -0.119 0.000 1.113 291 T CA -0.334 61.713 62.100 -0.087 0.000 1.082 291 T CB -0.579 68.258 68.868 -0.052 0.000 0.939 291 T HN 0.338 nan 8.240 nan 0.000 0.506 292 L N 3.013 124.122 121.223 -0.190 0.000 2.473 292 L HA 0.292 4.630 4.340 -0.004 0.000 0.268 292 L C 1.176 177.929 176.870 -0.194 0.000 1.215 292 L CA -0.725 53.991 54.840 -0.206 0.000 0.823 292 L CB 0.205 42.078 42.059 -0.309 0.000 1.099 292 L HN 0.323 nan 8.230 nan 0.000 0.483 293 S N 0.900 116.513 115.700 -0.145 0.000 2.584 293 S HA 0.034 4.502 4.470 -0.004 0.000 0.270 293 S C 0.835 175.352 174.600 -0.139 0.000 1.346 293 S CA -0.632 57.500 58.200 -0.113 0.000 1.018 293 S CB 0.832 63.987 63.200 -0.075 0.000 0.899 293 S HN 0.561 nan 8.310 nan 0.000 0.542 294 L N 1.933 123.098 121.223 -0.097 0.000 2.079 294 L HA 0.004 4.341 4.340 -0.004 0.000 0.210 294 L C 2.520 179.353 176.870 -0.062 0.000 1.081 294 L CA 2.391 57.185 54.840 -0.077 0.000 0.752 294 L CB -1.567 40.472 42.059 -0.034 0.000 0.896 294 L HN 0.939 nan 8.230 nan 0.000 0.433 295 A N -1.021 121.768 122.820 -0.051 0.000 1.898 295 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 295 A C 2.008 179.571 177.584 -0.035 0.000 1.181 295 A CA 1.768 53.786 52.037 -0.031 0.000 0.620 295 A CB -0.684 18.300 19.000 -0.026 0.000 0.819 295 A HN 0.521 nan 8.150 nan 0.000 0.442 296 D N -0.565 119.793 120.400 -0.071 0.000 2.149 296 D HA -0.094 4.544 4.640 -0.004 0.000 0.201 296 D C 2.205 178.425 176.300 -0.134 0.000 0.972 296 D CA 1.121 55.072 54.000 -0.082 0.000 0.835 296 D CB -0.384 40.355 40.800 -0.102 0.000 0.966 296 D HN 0.588 nan 8.370 nan 0.000 0.476 297 Q N -0.006 119.642 119.800 -0.254 0.000 2.030 297 Q HA -0.129 4.209 4.340 -0.004 0.000 0.204 297 Q C 2.353 178.327 176.000 -0.043 0.000 0.986 297 Q CA 1.228 56.815 55.803 -0.360 0.000 0.843 297 Q CB -0.118 28.339 28.738 -0.468 0.000 0.904 297 Q HN 0.310 nan 8.270 nan 0.000 0.420 298 M N -0.152 119.435 119.600 -0.021 0.000 2.108 298 M HA -0.178 4.300 4.480 -0.004 0.000 0.261 298 M C 2.323 178.634 176.300 0.018 0.000 1.066 298 M CA 1.151 56.466 55.300 0.024 0.000 1.107 298 M CB -0.190 32.460 32.600 0.084 0.000 1.356 298 M HN 0.108 nan 8.290 nan 0.000 0.406 299 S N 0.778 116.500 115.700 0.037 0.000 2.368 299 S HA -0.038 4.430 4.470 -0.004 0.000 0.224 299 S C 1.859 176.506 174.600 0.077 0.000 1.029 299 S CA 0.994 59.243 58.200 0.082 0.000 0.988 299 S CB -0.285 62.973 63.200 0.096 0.000 0.838 299 S HN 0.390 nan 8.310 nan 0.000 0.462 300 L N 0.916 122.177 121.223 0.064 0.000 2.046 300 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 300 L C 2.249 179.159 176.870 0.067 0.000 1.077 300 L CA 1.113 56.008 54.840 0.092 0.000 0.747 300 L CB -0.641 41.520 42.059 0.171 0.000 0.896 300 L HN 0.309 nan 8.230 nan 0.000 0.432 301 L N -0.645 120.567 121.223 -0.020 0.000 2.056 301 L HA -0.236 4.102 4.340 -0.004 0.000 0.207 301 L C 2.683 179.431 176.870 -0.204 0.000 1.078 301 L CA 1.076 55.767 54.840 -0.249 0.000 0.749 301 L CB -0.416 41.246 42.059 -0.663 0.000 0.901 301 L HN 0.276 nan 8.230 nan 0.000 0.433 302 Q N -0.112 119.631 119.800 -0.095 0.000 2.112 302 Q HA -0.201 4.137 4.340 -0.004 0.000 0.206 302 Q C 2.249 178.495 176.000 0.410 0.000 0.987 302 Q CA 2.298 58.295 55.803 0.323 0.000 0.858 302 Q CB -0.066 28.857 28.738 0.309 0.000 0.905 302 Q HN 0.316 nan 8.270 nan 0.000 0.420 303 S N -0.980 114.848 115.700 0.212 0.000 2.414 303 S HA 0.077 4.545 4.470 -0.004 0.000 0.227 303 S C 1.600 176.234 174.600 0.057 0.000 1.022 303 S CA 0.772 59.053 58.200 0.134 0.000 0.958 303 S CB -0.023 63.230 63.200 0.089 0.000 0.797 303 S HN 0.555 nan 8.310 nan 0.000 0.493 304 A N 1.247 124.111 122.820 0.073 0.000 2.140 304 A HA 0.119 4.436 4.320 -0.004 0.000 0.209 304 A C 1.818 179.400 177.584 -0.004 0.000 1.181 304 A CA 0.115 52.164 52.037 0.021 0.000 0.824 304 A CB -0.666 18.371 19.000 0.060 0.000 0.879 304 A HN 0.781 nan 8.150 nan 0.000 0.480 305 W N -0.450 120.859 121.300 0.015 0.000 2.305 305 W HA -0.298 4.361 4.660 -0.002 0.000 0.308 305 W C 1.481 178.015 176.519 0.026 0.000 1.226 305 W CA 1.892 59.266 57.345 0.048 0.000 1.253 305 W CB -1.073 28.504 29.460 0.195 0.000 1.146 305 W HN 0.348 nan 8.180 nan 0.000 0.507 306 M N 1.809 120.886 119.600 -0.872 0.000 2.200 306 M HA -0.069 4.409 4.480 -0.004 0.000 0.265 306 M C 2.118 178.230 176.300 -0.315 0.000 1.066 306 M CA 1.897 56.718 55.300 -0.798 0.000 1.127 306 M CB -0.672 31.246 32.600 -1.137 0.000 1.379 306 M HN 0.030 nan 8.290 nan 0.000 0.420 307 E N -0.178 119.883 120.200 -0.231 0.000 2.077 307 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 307 E C 1.974 178.538 176.600 -0.060 0.000 0.989 307 E CA 1.726 58.063 56.400 -0.104 0.000 0.800 307 E CB -0.352 29.307 29.700 -0.068 0.000 0.746 307 E HN 0.561 nan 8.360 nan 0.000 0.452 308 I N 0.915 121.453 120.570 -0.054 0.000 2.252 308 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 308 I C 2.340 178.428 176.117 -0.049 0.000 1.102 308 I CA 0.846 62.101 61.300 -0.075 0.000 1.385 308 I CB -0.146 37.807 38.000 -0.079 0.000 1.064 308 I HN 0.092 nan 8.210 nan 0.000 0.414 309 L N 0.251 121.474 121.223 -0.001 0.000 2.046 309 L HA -0.206 4.131 4.340 -0.004 0.000 0.208 309 L C 2.505 179.396 176.870 0.033 0.000 1.077 309 L CA 1.531 56.394 54.840 0.039 0.000 0.747 309 L CB -0.344 41.767 42.059 0.087 0.000 0.896 309 L HN 0.234 nan 8.230 nan 0.000 0.432 310 I N -0.894 119.678 120.570 0.004 0.000 2.286 310 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 310 I C 2.356 178.499 176.117 0.043 0.000 1.104 310 I CA 0.717 62.024 61.300 0.013 0.000 1.397 310 I CB -0.062 37.931 38.000 -0.012 0.000 1.072 310 I HN 0.201 nan 8.210 nan 0.000 0.417 311 L N 1.056 122.319 121.223 0.066 0.000 2.141 311 L HA -0.051 4.287 4.340 -0.004 0.000 0.209 311 L C 2.312 179.329 176.870 0.244 0.000 1.094 311 L CA 1.806 56.740 54.840 0.157 0.000 0.763 311 L CB -1.185 40.951 42.059 0.127 0.000 0.908 311 L HN 0.178 nan 8.230 nan 0.000 0.437 312 G N -1.354 107.553 108.800 0.179 0.000 2.421 312 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 312 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 312 G C 1.564 176.481 174.900 0.029 0.000 1.171 312 G CA 1.027 46.225 45.100 0.164 0.000 0.775 312 G HN 0.296 nan 8.290 nan 0.000 0.543 313 V N 0.566 120.473 119.914 -0.012 0.000 2.343 313 V HA -0.182 3.936 4.120 -0.004 0.000 0.247 313 V C 3.039 179.052 176.094 -0.136 0.000 1.051 313 V CA 1.499 63.723 62.300 -0.128 0.000 1.036 313 V CB -0.486 31.205 31.823 -0.219 0.000 0.654 313 V HN 0.244 nan 8.190 nan 0.000 0.451 314 V N -0.946 118.941 119.914 -0.044 0.000 2.287 314 V HA -0.323 3.795 4.120 -0.004 0.000 0.248 314 V C 2.217 178.288 176.094 -0.037 0.000 1.053 314 V CA 2.628 64.931 62.300 0.004 0.000 1.027 314 V CB -0.778 31.130 31.823 0.142 0.000 0.646 314 V HN 0.630 nan 8.190 nan 0.000 0.447 315 Y N 1.152 121.291 120.300 -0.268 0.000 2.200 315 Y HA -0.164 4.384 4.550 -0.004 0.000 0.290 315 Y C 2.674 178.366 175.900 -0.347 0.000 1.137 315 Y CA 1.585 59.385 58.100 -0.500 0.000 1.163 315 Y CB -0.255 37.418 38.460 -1.312 0.000 0.988 315 Y HN 0.110 nan 8.280 nan 0.000 0.518 316 R N -0.870 119.464 120.500 -0.277 0.000 2.241 316 R HA -0.089 4.249 4.340 -0.004 0.000 0.224 316 R C 1.842 177.987 176.300 -0.259 0.000 1.101 316 R CA 1.279 57.216 56.100 -0.272 0.000 0.995 316 R CB -0.247 29.927 30.300 -0.211 0.000 0.870 316 R HN 0.207 nan 8.270 nan 0.000 0.463 317 S N 0.446 116.010 115.700 -0.227 0.000 2.535 317 S HA 0.165 4.633 4.470 -0.004 0.000 0.214 317 S C 1.660 176.274 174.600 0.024 0.000 0.980 317 S CA -0.102 58.007 58.200 -0.152 0.000 0.907 317 S CB 0.251 63.340 63.200 -0.184 0.000 0.790 317 S HN 0.200 nan 8.310 nan 0.000 0.510 318 L N 1.059 122.239 121.223 -0.071 0.000 2.127 318 L HA -0.062 4.276 4.340 -0.004 0.000 0.211 318 L C 1.735 178.594 176.870 -0.018 0.000 1.089 318 L CA 0.991 55.794 54.840 -0.061 0.000 0.757 318 L CB -0.465 41.488 42.059 -0.177 0.000 0.899 318 L HN 0.239 nan 8.230 nan 0.000 0.434 319 S N -1.141 114.567 115.700 0.013 0.000 2.631 319 S HA 0.180 4.648 4.470 -0.004 0.000 0.217 319 S C 0.126 174.579 174.600 -0.246 0.000 0.958 319 S CA 0.003 58.131 58.200 -0.119 0.000 0.920 319 S CB -0.121 62.949 63.200 -0.217 0.000 0.776 319 S HN 0.054 nan 8.310 nan 0.000 0.517 320 F N 1.761 121.652 119.950 -0.098 0.000 2.557 320 F HA 0.502 5.026 4.527 -0.005 0.000 0.336 320 F C 0.411 176.170 175.800 -0.069 0.000 1.058 320 F CA -1.249 56.703 58.000 -0.081 0.000 0.988 320 F CB 0.889 39.834 39.000 -0.092 0.000 1.275 320 F HN -0.160 nan 8.300 nan 0.000 0.488 321 E N 1.156 121.431 120.200 0.126 0.000 2.220 321 E HA 0.196 4.544 4.350 -0.004 0.000 0.256 321 E C -1.235 175.391 176.600 0.044 0.000 0.881 321 E CA -0.341 56.088 56.400 0.047 0.000 0.766 321 E CB 1.293 30.998 29.700 0.007 0.000 1.187 321 E HN 0.576 nan 8.360 nan 0.000 0.419 322 D N 1.816 122.229 120.400 0.021 0.000 2.837 322 D HA -0.192 4.446 4.640 -0.004 0.000 0.230 322 D C -0.363 175.933 176.300 -0.007 0.000 1.152 322 D CA 1.296 55.297 54.000 0.001 0.000 0.736 322 D CB -0.811 39.989 40.800 -0.001 0.000 1.084 322 D HN 0.548 nan 8.370 nan 0.000 0.429 323 E N -0.583 119.611 120.200 -0.009 0.000 2.331 323 E HA 0.575 4.923 4.350 -0.004 0.000 0.275 323 E C -0.335 176.174 176.600 -0.152 0.000 0.895 323 E CA -0.755 55.611 56.400 -0.057 0.000 0.753 323 E CB 2.058 31.756 29.700 -0.003 0.000 1.216 323 E HN -0.017 nan 8.360 nan 0.000 0.434 324 L N 2.362 123.441 121.223 -0.239 0.000 2.313 324 L HA 0.469 4.807 4.340 -0.004 0.000 0.283 324 L C -0.637 175.927 176.870 -0.510 0.000 1.013 324 L CA -1.053 53.551 54.840 -0.394 0.000 0.816 324 L CB 1.677 43.453 42.059 -0.472 0.000 1.236 324 L HN 0.282 nan 8.230 nan 0.000 0.419 325 V N 3.884 123.473 119.914 -0.542 0.000 2.270 325 V HA 0.096 4.214 4.120 -0.004 0.000 0.263 325 V C 0.331 176.232 176.094 -0.323 0.000 1.066 325 V CA -0.279 61.730 62.300 -0.485 0.000 0.857 325 V CB 0.191 31.604 31.823 -0.684 0.000 1.099 325 V HN 0.626 nan 8.190 nan 0.000 0.476 326 Y N 2.630 122.876 120.300 -0.090 0.000 2.242 326 Y HA 0.258 4.806 4.550 -0.003 0.000 0.291 326 Y C 1.374 177.264 175.900 -0.017 0.000 1.137 326 Y CA 1.250 59.353 58.100 0.005 0.000 1.181 326 Y CB 0.184 38.737 38.460 0.155 0.000 0.989 326 Y HN 0.652 nan 8.280 nan 0.000 0.527 327 A N -1.295 121.605 122.820 0.133 0.000 2.588 327 A HA 0.413 4.730 4.320 -0.004 0.000 0.290 327 A C -0.081 177.478 177.584 -0.041 0.000 1.136 327 A CA -0.403 51.633 52.037 -0.001 0.000 0.681 327 A CB 0.246 19.263 19.000 0.028 0.000 1.282 327 A HN -0.026 nan 8.150 nan 0.000 0.421 328 D N 0.362 120.700 120.400 -0.104 0.000 2.178 328 D HA -0.089 4.549 4.640 -0.004 0.000 0.201 328 D C 0.833 177.192 176.300 0.099 0.000 0.980 328 D CA 2.031 56.024 54.000 -0.012 0.000 0.842 328 D CB 0.095 40.903 40.800 0.014 0.000 0.948 328 D HN 0.626 nan 8.370 nan 0.000 0.472 329 D N -1.777 118.727 120.400 0.173 0.000 2.340 329 D HA -0.086 4.552 4.640 -0.004 0.000 0.217 329 D C -0.345 176.112 176.300 0.261 0.000 1.081 329 D CA -0.301 53.828 54.000 0.215 0.000 0.842 329 D CB -0.384 40.574 40.800 0.263 0.000 0.934 329 D HN 0.147 nan 8.370 nan 0.000 0.511 330 Y N 0.882 121.210 120.300 0.047 0.000 2.475 330 Y HA 0.414 4.962 4.550 -0.003 0.000 0.343 330 Y C -1.344 174.596 175.900 0.067 0.000 1.068 330 Y CA -1.145 56.992 58.100 0.061 0.000 1.307 330 Y CB 0.535 39.036 38.460 0.069 0.000 1.097 330 Y HN -0.192 nan 8.280 nan 0.000 0.530 331 I N 5.834 126.280 120.570 -0.206 0.000 2.404 331 I HA 0.458 4.626 4.170 -0.004 0.000 0.293 331 I C -0.524 175.424 176.117 -0.281 0.000 0.992 331 I CA -0.783 60.374 61.300 -0.239 0.000 1.149 331 I CB 1.929 39.804 38.000 -0.208 0.000 1.315 331 I HN 0.507 nan 8.210 nan 0.000 0.446 332 M N 6.470 125.945 119.600 -0.207 0.000 2.125 332 M HA 0.283 4.761 4.480 -0.004 0.000 0.321 332 M C -1.015 175.233 176.300 -0.087 0.000 0.983 332 M CA -0.639 54.577 55.300 -0.140 0.000 0.934 332 M CB 1.073 33.686 32.600 0.022 0.000 1.542 332 M HN 0.632 nan 8.290 nan 0.000 0.424 333 D N 1.939 122.300 120.400 -0.064 0.000 2.506 333 D HA 0.068 4.706 4.640 -0.004 0.000 0.272 333 D C 0.679 176.967 176.300 -0.020 0.000 1.214 333 D CA -0.352 53.627 54.000 -0.036 0.000 1.067 333 D CB 0.382 41.169 40.800 -0.022 0.000 1.117 333 D HN 0.716 nan 8.370 nan 0.000 0.578 334 E N -0.752 119.440 120.200 -0.013 0.000 2.118 334 E HA -0.252 4.095 4.350 -0.004 0.000 0.195 334 E C 0.798 177.397 176.600 -0.002 0.000 0.992 334 E CA 1.481 57.877 56.400 -0.007 0.000 0.804 334 E CB -0.007 29.689 29.700 -0.007 0.000 0.741 334 E HN 0.390 nan 8.360 nan 0.000 0.458 335 D N 0.146 120.545 120.400 -0.003 0.000 2.162 335 D HA -0.107 4.531 4.640 -0.004 0.000 0.203 335 D C 1.945 178.248 176.300 0.004 0.000 0.967 335 D CA 0.836 54.837 54.000 0.001 0.000 0.840 335 D CB -0.164 40.636 40.800 0.000 0.000 0.972 335 D HN 0.350 nan 8.370 nan 0.000 0.482 336 Q N 0.244 120.043 119.800 -0.002 0.000 2.167 336 Q HA -0.023 4.315 4.340 -0.004 0.000 0.202 336 Q C 2.192 178.205 176.000 0.021 0.000 0.970 336 Q CA 0.879 56.683 55.803 0.001 0.000 0.855 336 Q CB 0.087 28.806 28.738 -0.032 0.000 0.911 336 Q HN 0.074 nan 8.270 nan 0.000 0.438 337 S N 0.879 116.593 115.700 0.023 0.000 2.368 337 S HA -0.147 4.321 4.470 -0.004 0.000 0.225 337 S C 1.735 176.354 174.600 0.033 0.000 1.030 337 S CA 1.198 59.422 58.200 0.040 0.000 0.999 337 S CB -0.063 63.156 63.200 0.031 0.000 0.844 337 S HN 0.200 nan 8.310 nan 0.000 0.459 338 K N 1.250 121.662 120.400 0.020 0.000 2.009 338 K HA 0.029 4.347 4.320 -0.004 0.000 0.210 338 K C 1.954 178.570 176.600 0.027 0.000 1.049 338 K CA 0.976 57.274 56.287 0.018 0.000 0.929 338 K CB -0.473 32.034 32.500 0.012 0.000 0.714 338 K HN 0.206 nan 8.250 nan 0.000 0.440 339 L N -0.152 121.088 121.223 0.028 0.000 2.051 339 L HA -0.261 4.077 4.340 -0.004 0.000 0.214 339 L C 2.047 178.944 176.870 0.045 0.000 1.076 339 L CA 1.577 56.437 54.840 0.033 0.000 0.758 339 L CB -0.358 41.721 42.059 0.032 0.000 0.890 339 L HN 0.266 nan 8.230 nan 0.000 0.433 340 A N -1.009 121.844 122.820 0.055 0.000 2.251 340 A HA 0.295 4.613 4.320 -0.004 0.000 0.209 340 A C 1.537 179.178 177.584 0.095 0.000 1.187 340 A CA 0.595 52.676 52.037 0.074 0.000 0.823 340 A CB -0.379 18.671 19.000 0.083 0.000 0.846 340 A HN 0.538 nan 8.150 nan 0.000 0.486 341 G N -0.744 108.098 108.800 0.070 0.000 2.221 341 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.265 341 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.265 341 G C 0.359 175.266 174.900 0.012 0.000 1.041 341 G CA 0.567 45.703 45.100 0.060 0.000 0.807 341 G HN 0.598 nan 8.290 nan 0.000 0.502 342 L N -1.045 120.191 121.223 0.021 0.000 2.959 342 L HA 0.338 4.676 4.340 -0.004 0.000 0.259 342 L C 2.284 179.150 176.870 -0.006 0.000 1.185 342 L CA -0.223 54.621 54.840 0.007 0.000 0.998 342 L CB 0.194 42.307 42.059 0.091 0.000 1.337 342 L HN 0.265 nan 8.230 nan 0.000 0.555 343 L N 0.495 121.709 121.223 -0.015 0.000 1.994 343 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 343 L C 1.928 178.784 176.870 -0.024 0.000 1.071 343 L CA 2.108 56.941 54.840 -0.012 0.000 0.745 343 L CB -0.245 41.807 42.059 -0.011 0.000 0.892 343 L HN 0.186 nan 8.230 nan 0.000 0.431 344 D N -0.662 119.714 120.400 -0.040 0.000 2.144 344 D HA -0.184 4.454 4.640 -0.004 0.000 0.199 344 D C 2.149 178.426 176.300 -0.038 0.000 0.984 344 D CA 1.246 55.222 54.000 -0.039 0.000 0.834 344 D CB -0.227 40.544 40.800 -0.049 0.000 0.955 344 D HN 0.254 nan 8.370 nan 0.000 0.465 345 L N 1.006 122.201 121.223 -0.047 0.000 2.056 345 L HA -0.062 4.276 4.340 -0.004 0.000 0.207 345 L C 1.490 178.353 176.870 -0.011 0.000 1.078 345 L CA 1.589 56.411 54.840 -0.030 0.000 0.749 345 L CB -0.627 41.412 42.059 -0.034 0.000 0.901 345 L HN -0.081 nan 8.230 nan 0.000 0.433 346 N N -0.381 118.317 118.700 -0.004 0.000 2.409 346 N HA -0.096 4.642 4.740 -0.004 0.000 0.179 346 N C 1.462 176.958 175.510 -0.024 0.000 1.032 346 N CA 0.609 53.654 53.050 -0.008 0.000 0.898 346 N CB -0.401 38.091 38.487 0.008 0.000 0.971 346 N HN 0.351 nan 8.380 nan 0.000 0.441 347 N N 1.035 119.722 118.700 -0.022 0.000 2.244 347 N HA -0.027 4.711 4.740 -0.004 0.000 0.183 347 N C 1.529 177.022 175.510 -0.029 0.000 1.016 347 N CA 0.922 53.957 53.050 -0.025 0.000 0.866 347 N CB -0.221 38.253 38.487 -0.022 0.000 0.980 347 N HN 0.225 nan 8.380 nan 0.000 0.430 348 A N 0.612 123.415 122.820 -0.028 0.000 1.968 348 A HA 0.046 4.364 4.320 -0.004 0.000 0.217 348 A C 2.262 179.825 177.584 -0.035 0.000 1.169 348 A CA 0.588 52.607 52.037 -0.031 0.000 0.638 348 A CB -0.433 18.551 19.000 -0.027 0.000 0.812 348 A HN 0.179 nan 8.150 nan 0.000 0.446 349 I N -0.346 120.205 120.570 -0.031 0.000 2.252 349 I HA -0.219 3.949 4.170 -0.004 0.000 0.245 349 I C 2.224 178.319 176.117 -0.038 0.000 1.102 349 I CA 0.922 62.202 61.300 -0.033 0.000 1.385 349 I CB -0.229 37.746 38.000 -0.042 0.000 1.064 349 I HN 0.261 nan 8.210 nan 0.000 0.414 350 L N -0.012 121.185 121.223 -0.042 0.000 2.131 350 L HA -0.232 4.105 4.340 -0.004 0.000 0.210 350 L C 2.618 179.465 176.870 -0.038 0.000 1.092 350 L CA 1.180 55.996 54.840 -0.039 0.000 0.759 350 L CB -0.526 41.511 42.059 -0.036 0.000 0.903 350 L HN 0.342 nan 8.230 nan 0.000 0.435 351 Q N 0.170 119.943 119.800 -0.045 0.000 2.096 351 Q HA -0.230 4.108 4.340 -0.004 0.000 0.204 351 Q C 2.394 178.340 176.000 -0.090 0.000 0.982 351 Q CA 1.494 57.262 55.803 -0.058 0.000 0.850 351 Q CB -0.011 28.694 28.738 -0.055 0.000 0.901 351 Q HN 0.520 nan 8.270 nan 0.000 0.422 352 L N -0.548 120.619 121.223 -0.093 0.000 2.056 352 L HA -0.182 4.156 4.340 -0.004 0.000 0.207 352 L C 2.312 179.115 176.870 -0.111 0.000 1.078 352 L CA 0.721 55.466 54.840 -0.159 0.000 0.749 352 L CB -0.221 41.795 42.059 -0.071 0.000 0.901 352 L HN 0.141 nan 8.230 nan 0.000 0.433 353 V N 0.019 119.933 119.914 0.000 0.000 2.332 353 V HA -0.355 3.763 4.120 -0.004 0.000 0.248 353 V C 2.552 178.664 176.094 0.030 0.000 1.055 353 V CA 1.917 64.252 62.300 0.058 0.000 1.038 353 V CB -0.613 31.221 31.823 0.018 0.000 0.651 353 V HN 0.454 nan 8.190 nan 0.000 0.450 354 K N 0.279 120.668 120.400 -0.018 0.000 2.057 354 K HA -0.276 4.041 4.320 -0.004 0.000 0.207 354 K C 2.262 178.842 176.600 -0.034 0.000 1.049 354 K CA 1.972 58.246 56.287 -0.021 0.000 0.931 354 K CB -0.098 32.383 32.500 -0.032 0.000 0.714 354 K HN 0.319 nan 8.250 nan 0.000 0.440 355 K N 0.116 120.457 120.400 -0.098 0.000 2.026 355 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 355 K C 1.984 178.540 176.600 -0.074 0.000 1.048 355 K CA 1.619 57.822 56.287 -0.140 0.000 0.929 355 K CB -0.470 31.865 32.500 -0.275 0.000 0.713 355 K HN 0.128 nan 8.250 nan 0.000 0.439 356 Y N 1.101 121.409 120.300 0.013 0.000 2.242 356 Y HA -0.057 4.491 4.550 -0.002 0.000 0.291 356 Y C 1.999 177.910 175.900 0.018 0.000 1.137 356 Y CA 1.136 59.252 58.100 0.027 0.000 1.181 356 Y CB -0.277 38.212 38.460 0.048 0.000 0.989 356 Y HN 0.070 nan 8.280 nan 0.000 0.527 357 K N -0.453 120.038 120.400 0.152 0.000 2.063 357 K HA -0.159 4.158 4.320 -0.004 0.000 0.208 357 K C 2.253 178.889 176.600 0.059 0.000 1.048 357 K CA 1.725 58.059 56.287 0.077 0.000 0.928 357 K CB -0.226 32.297 32.500 0.038 0.000 0.713 357 K HN 0.145 nan 8.250 nan 0.000 0.442 358 S N 0.749 116.478 115.700 0.049 0.000 2.387 358 S HA -0.030 4.438 4.470 -0.004 0.000 0.226 358 S C 1.701 176.326 174.600 0.043 0.000 1.026 358 S CA 1.061 59.280 58.200 0.032 0.000 0.972 358 S CB -0.008 63.199 63.200 0.011 0.000 0.814 358 S HN 0.252 nan 8.310 nan 0.000 0.477 359 M N 0.829 120.470 119.600 0.067 0.000 2.619 359 M HA 0.142 4.620 4.480 -0.004 0.000 0.251 359 M C -0.147 176.193 176.300 0.068 0.000 1.106 359 M CA 0.513 55.853 55.300 0.067 0.000 1.086 359 M CB -0.242 32.418 32.600 0.100 0.000 1.465 359 M HN 0.012 nan 8.290 nan 0.000 0.506 360 K N 1.313 121.762 120.400 0.082 0.000 3.393 360 K HA -0.158 4.159 4.320 -0.004 0.000 0.272 360 K C -0.592 176.070 176.600 0.104 0.000 1.004 360 K CA -0.143 56.194 56.287 0.084 0.000 0.764 360 K CB -1.986 30.561 32.500 0.078 0.000 1.373 360 K HN 0.226 nan 8.250 nan 0.000 0.458 361 L N 1.912 123.209 121.223 0.122 0.000 2.640 361 L HA -0.074 4.264 4.340 -0.004 0.000 0.280 361 L C 0.551 177.513 176.870 0.153 0.000 1.229 361 L CA 1.232 56.136 54.840 0.108 0.000 0.919 361 L CB 0.263 42.340 42.059 0.029 0.000 1.168 361 L HN 0.165 nan 8.230 nan 0.000 0.496 362 E N 3.961 124.254 120.200 0.155 0.000 2.250 362 E HA 0.138 4.485 4.350 -0.004 0.000 0.269 362 E C 0.464 177.136 176.600 0.119 0.000 1.018 362 E CA -0.617 55.893 56.400 0.184 0.000 0.873 362 E CB 1.235 31.082 29.700 0.244 0.000 1.134 362 E HN 0.541 nan 8.360 nan 0.000 0.403 363 K N 1.376 121.856 120.400 0.133 0.000 2.103 363 K HA -0.238 4.080 4.320 -0.004 0.000 0.207 363 K C 1.187 177.744 176.600 -0.072 0.000 1.048 363 K CA 1.670 57.966 56.287 0.014 0.000 0.930 363 K CB 0.154 32.719 32.500 0.109 0.000 0.716 363 K HN 0.395 nan 8.250 nan 0.000 0.444 364 E N 0.662 120.787 120.200 -0.126 0.000 2.077 364 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 364 E C 1.817 178.191 176.600 -0.376 0.000 0.989 364 E CA 1.506 57.707 56.400 -0.333 0.000 0.800 364 E CB 0.027 29.328 29.700 -0.666 0.000 0.746 364 E HN 0.388 nan 8.360 nan 0.000 0.452 365 E N -0.089 119.946 120.200 -0.275 0.000 2.051 365 E HA -0.187 4.160 4.350 -0.004 0.000 0.192 365 E C 1.828 178.340 176.600 -0.147 0.000 0.991 365 E CA 0.986 57.293 56.400 -0.156 0.000 0.799 365 E CB -0.258 29.428 29.700 -0.023 0.000 0.748 365 E HN 0.209 nan 8.360 nan 0.000 0.449 366 F N 1.933 121.677 119.950 -0.343 0.000 2.065 366 F HA -0.270 4.255 4.527 -0.003 0.000 0.298 366 F C 2.257 177.853 175.800 -0.341 0.000 1.112 366 F CA 1.828 59.550 58.000 -0.464 0.000 1.212 366 F CB -0.782 37.678 39.000 -0.900 0.000 0.975 366 F HN -0.053 nan 8.300 nan 0.000 0.476 367 V N -1.936 117.592 119.914 -0.644 0.000 2.490 367 V HA -0.205 3.912 4.120 -0.004 0.000 0.250 367 V C 1.988 177.913 176.094 -0.282 0.000 1.061 367 V CA 2.381 64.332 62.300 -0.583 0.000 1.064 367 V CB -1.747 29.921 31.823 -0.259 0.000 0.670 367 V HN 0.469 nan 8.190 nan 0.000 0.461 368 T N 1.017 115.443 114.554 -0.214 0.000 2.857 368 T HA 0.102 4.450 4.350 -0.004 0.000 0.266 368 T C 1.909 176.559 174.700 -0.083 0.000 1.048 368 T CA 1.778 63.811 62.100 -0.112 0.000 1.139 368 T CB -0.333 68.472 68.868 -0.104 0.000 0.874 368 T HN 0.428 nan 8.240 nan 0.000 0.455 369 L N 0.331 121.478 121.223 -0.126 0.000 2.156 369 L HA -0.005 4.333 4.340 -0.004 0.000 0.208 369 L C 2.726 179.544 176.870 -0.088 0.000 1.095 369 L CA 1.094 55.888 54.840 -0.076 0.000 0.770 369 L CB -0.386 41.637 42.059 -0.060 0.000 0.914 369 L HN 0.172 nan 8.230 nan 0.000 0.439 370 K N 0.180 120.455 120.400 -0.208 0.000 2.009 370 K HA -0.196 4.122 4.320 -0.004 0.000 0.210 370 K C 2.220 178.892 176.600 0.119 0.000 1.049 370 K CA 1.584 57.772 56.287 -0.166 0.000 0.929 370 K CB -0.237 31.983 32.500 -0.467 0.000 0.714 370 K HN 0.285 nan 8.250 nan 0.000 0.440 371 A N 1.248 124.180 122.820 0.185 0.000 1.933 371 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 371 A C 2.070 179.687 177.584 0.055 0.000 1.175 371 A CA 1.347 53.471 52.037 0.144 0.000 0.628 371 A CB -0.551 18.468 19.000 0.031 0.000 0.814 371 A HN 0.231 nan 8.150 nan 0.000 0.444 372 I N -0.376 120.213 120.570 0.032 0.000 2.315 372 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 372 I C 2.907 179.040 176.117 0.026 0.000 1.117 372 I CA 0.891 62.204 61.300 0.023 0.000 1.404 372 I CB -0.246 37.763 38.000 0.015 0.000 1.071 372 I HN 0.358 nan 8.210 nan 0.000 0.419 373 A N 0.644 123.483 122.820 0.031 0.000 1.933 373 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 373 A C 2.233 179.844 177.584 0.045 0.000 1.175 373 A CA 1.467 53.521 52.037 0.029 0.000 0.628 373 A CB -0.685 18.326 19.000 0.018 0.000 0.814 373 A HN 0.382 nan 8.150 nan 0.000 0.444 374 L N -0.324 120.945 121.223 0.078 0.000 2.005 374 L HA -0.015 4.323 4.340 -0.004 0.000 0.207 374 L C 2.616 179.528 176.870 0.069 0.000 1.072 374 L CA 2.373 57.264 54.840 0.085 0.000 0.744 374 L CB -0.757 41.355 42.059 0.087 0.000 0.895 374 L HN 0.299 nan 8.230 nan 0.000 0.433 375 A N -0.967 121.886 122.820 0.054 0.000 1.968 375 A HA -0.128 4.189 4.320 -0.004 0.000 0.217 375 A C 1.830 179.435 177.584 0.035 0.000 1.169 375 A CA 1.349 53.417 52.037 0.052 0.000 0.638 375 A CB -0.693 18.330 19.000 0.039 0.000 0.812 375 A HN 0.561 nan 8.150 nan 0.000 0.446 376 N N 0.017 118.731 118.700 0.024 0.000 2.327 376 N HA 0.023 4.761 4.740 -0.004 0.000 0.231 376 N C 1.027 176.544 175.510 0.011 0.000 1.130 376 N CA 0.677 53.733 53.050 0.010 0.000 0.845 376 N CB -0.131 38.354 38.487 -0.005 0.000 1.073 376 N HN 0.363 nan 8.380 nan 0.000 0.496 377 S N -1.061 114.653 115.700 0.022 0.000 2.603 377 S HA 0.005 4.473 4.470 -0.004 0.000 0.220 377 S C 0.107 174.717 174.600 0.016 0.000 0.967 377 S CA -0.085 58.128 58.200 0.022 0.000 0.920 377 S CB -0.011 63.211 63.200 0.038 0.000 0.773 377 S HN 0.275 nan 8.310 nan 0.000 0.529 378 D N 1.392 121.797 120.400 0.009 0.000 2.772 378 D HA -0.143 4.495 4.640 -0.004 0.000 0.233 378 D C -0.087 176.207 176.300 -0.009 0.000 1.143 378 D CA 1.001 54.998 54.000 -0.004 0.000 0.700 378 D CB -1.792 39.004 40.800 -0.008 0.000 1.076 378 D HN 0.561 nan 8.370 nan 0.000 0.430 379 S N -0.730 114.972 115.700 0.004 0.000 2.558 379 S HA 0.076 4.544 4.470 -0.004 0.000 0.288 379 S C 1.755 176.306 174.600 -0.082 0.000 1.318 379 S CA -0.108 58.090 58.200 -0.004 0.000 1.056 379 S CB 0.701 63.929 63.200 0.047 0.000 0.853 379 S HN 0.200 nan 8.310 nan 0.000 0.505 380 M N 3.325 122.790 119.600 -0.224 0.000 2.349 380 M HA -0.017 4.461 4.480 -0.004 0.000 0.266 380 M C 0.623 176.712 176.300 -0.352 0.000 1.076 380 M CA 0.954 56.039 55.300 -0.358 0.000 1.126 380 M CB -0.323 31.938 32.600 -0.565 0.000 1.392 380 M HN 0.700 nan 8.290 nan 0.000 0.440 381 H N 0.127 119.202 119.070 0.008 0.000 2.537 381 H HA 0.262 4.815 4.556 -0.004 0.000 0.295 381 H C 0.106 175.430 175.328 -0.007 0.000 1.054 381 H CA -0.128 55.920 56.048 -0.001 0.000 1.156 381 H CB 0.005 29.767 29.762 -0.000 0.000 1.468 381 H HN 0.151 nan 8.280 nan 0.000 0.551 382 I N 1.636 122.233 120.570 0.046 0.000 2.556 382 I HA -0.051 4.117 4.170 -0.004 0.000 0.284 382 I C 1.369 177.496 176.117 0.017 0.000 1.114 382 I CA 0.388 61.703 61.300 0.025 0.000 1.418 382 I CB 0.990 38.992 38.000 0.004 0.000 1.394 382 I HN 0.273 nan 8.210 nan 0.000 0.552 383 E N 2.984 123.188 120.200 0.007 0.000 2.045 383 E HA -0.079 4.269 4.350 -0.004 0.000 0.190 383 E C 0.050 176.645 176.600 -0.009 0.000 0.968 383 E CA 0.534 56.933 56.400 -0.001 0.000 0.813 383 E CB 0.212 29.907 29.700 -0.008 0.000 0.780 383 E HN 0.500 nan 8.360 nan 0.000 0.455 384 D N 1.165 121.554 120.400 -0.018 0.000 2.524 384 D HA 0.070 4.708 4.640 -0.004 0.000 0.222 384 D C 0.820 177.109 176.300 -0.017 0.000 1.142 384 D CA -0.118 53.870 54.000 -0.020 0.000 0.973 384 D CB 0.972 41.755 40.800 -0.029 0.000 1.025 384 D HN -0.158 nan 8.370 nan 0.000 0.519 385 V N 3.188 123.095 119.914 -0.011 0.000 2.332 385 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 385 V C 1.919 178.009 176.094 -0.007 0.000 1.055 385 V CA 1.843 64.138 62.300 -0.008 0.000 1.038 385 V CB -0.286 31.533 31.823 -0.007 0.000 0.651 385 V HN 0.438 nan 8.190 nan 0.000 0.450 386 E N 0.848 121.043 120.200 -0.008 0.000 2.072 386 E HA -0.101 4.247 4.350 -0.004 0.000 0.191 386 E C 2.253 178.849 176.600 -0.006 0.000 0.985 386 E CA 1.375 57.772 56.400 -0.005 0.000 0.801 386 E CB -0.643 29.053 29.700 -0.006 0.000 0.750 386 E HN 0.570 nan 8.360 nan 0.000 0.452 387 A N 0.806 123.618 122.820 -0.013 0.000 1.902 387 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 387 A C 2.479 180.055 177.584 -0.012 0.000 1.181 387 A CA 1.279 53.306 52.037 -0.016 0.000 0.623 387 A CB -0.721 18.262 19.000 -0.029 0.000 0.818 387 A HN 0.156 nan 8.150 nan 0.000 0.443 388 V N -0.114 119.793 119.914 -0.012 0.000 2.427 388 V HA -0.253 3.865 4.120 -0.004 0.000 0.248 388 V C 2.730 178.829 176.094 0.008 0.000 1.051 388 V CA 2.288 64.587 62.300 -0.001 0.000 1.048 388 V CB -0.645 31.176 31.823 -0.002 0.000 0.666 388 V HN 0.709 nan 8.190 nan 0.000 0.456 389 Q N 1.248 121.052 119.800 0.006 0.000 2.124 389 Q HA -0.168 4.170 4.340 -0.004 0.000 0.202 389 Q C 2.208 178.219 176.000 0.018 0.000 0.977 389 Q CA 2.666 58.476 55.803 0.012 0.000 0.850 389 Q CB -0.523 28.221 28.738 0.009 0.000 0.901 389 Q HN 0.611 nan 8.270 nan 0.000 0.429 390 K N 0.401 120.808 120.400 0.011 0.000 2.057 390 K HA -0.080 4.238 4.320 -0.004 0.000 0.207 390 K C 1.951 178.561 176.600 0.016 0.000 1.049 390 K CA 1.400 57.694 56.287 0.012 0.000 0.931 390 K CB -1.290 31.212 32.500 0.003 0.000 0.714 390 K HN 0.356 nan 8.250 nan 0.000 0.440 391 L N 1.226 122.458 121.223 0.015 0.000 2.017 391 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 391 L C 2.591 179.478 176.870 0.028 0.000 1.073 391 L CA 2.183 57.034 54.840 0.019 0.000 0.745 391 L CB -0.522 41.552 42.059 0.026 0.000 0.894 391 L HN 0.571 nan 8.230 nan 0.000 0.432 392 Q N -0.760 119.060 119.800 0.033 0.000 2.096 392 Q HA -0.281 4.056 4.340 -0.004 0.000 0.204 392 Q C 1.951 178.000 176.000 0.081 0.000 0.982 392 Q CA 2.021 57.851 55.803 0.045 0.000 0.850 392 Q CB -0.317 28.440 28.738 0.032 0.000 0.901 392 Q HN 0.642 nan 8.270 nan 0.000 0.422 393 D N -0.267 120.177 120.400 0.073 0.000 2.144 393 D HA -0.118 4.520 4.640 -0.004 0.000 0.200 393 D C 1.758 178.090 176.300 0.053 0.000 0.978 393 D CA 0.668 54.721 54.000 0.089 0.000 0.833 393 D CB 0.151 40.984 40.800 0.054 0.000 0.961 393 D HN -0.008 nan 8.370 nan 0.000 0.470 394 V N 0.358 120.289 119.914 0.029 0.000 2.332 394 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 394 V C 2.490 178.592 176.094 0.012 0.000 1.055 394 V CA 1.364 63.668 62.300 0.007 0.000 1.038 394 V CB -0.406 31.418 31.823 0.000 0.000 0.651 394 V HN 0.315 nan 8.190 nan 0.000 0.450 395 L N -1.100 120.144 121.223 0.036 0.000 2.131 395 L HA -0.105 4.233 4.340 -0.004 0.000 0.206 395 L C 2.511 179.437 176.870 0.094 0.000 1.087 395 L CA 1.629 56.493 54.840 0.040 0.000 0.767 395 L CB -0.836 41.240 42.059 0.030 0.000 0.917 395 L HN 0.445 nan 8.230 nan 0.000 0.441 396 H N 0.407 119.478 119.070 0.002 0.000 2.319 396 H HA -0.245 4.308 4.556 -0.004 0.000 0.299 396 H C 2.233 177.571 175.328 0.016 0.000 1.092 396 H CA 1.913 57.968 56.048 0.011 0.000 1.302 396 H CB 0.326 30.095 29.762 0.011 0.000 1.373 396 H HN 0.385 nan 8.280 nan 0.000 0.497 397 E N 0.425 120.559 120.200 -0.111 0.000 2.058 397 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 397 E C 2.380 178.944 176.600 -0.061 0.000 0.997 397 E CA 1.091 57.398 56.400 -0.155 0.000 0.801 397 E CB -0.207 29.434 29.700 -0.098 0.000 0.746 397 E HN 0.558 nan 8.360 nan 0.000 0.450 398 A N 1.174 123.983 122.820 -0.019 0.000 1.892 398 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 398 A C 2.201 179.822 177.584 0.061 0.000 1.188 398 A CA 1.707 53.745 52.037 0.002 0.000 0.631 398 A CB -0.889 18.102 19.000 -0.015 0.000 0.822 398 A HN 0.419 nan 8.150 nan 0.000 0.447 399 L N -0.785 120.485 121.223 0.078 0.000 2.012 399 L HA -0.201 4.137 4.340 -0.004 0.000 0.210 399 L C 2.524 179.494 176.870 0.167 0.000 1.073 399 L CA 2.768 57.689 54.840 0.135 0.000 0.748 399 L CB -0.651 41.495 42.059 0.143 0.000 0.891 399 L HN 0.467 nan 8.230 nan 0.000 0.431 400 Q N -0.304 119.549 119.800 0.089 0.000 2.084 400 Q HA -0.247 4.090 4.340 -0.004 0.000 0.202 400 Q C 1.938 177.966 176.000 0.047 0.000 0.978 400 Q CA 2.143 57.974 55.803 0.048 0.000 0.844 400 Q CB -0.460 28.233 28.738 -0.074 0.000 0.898 400 Q HN 0.689 nan 8.270 nan 0.000 0.426 401 D N -1.590 118.832 120.400 0.038 0.000 2.117 401 D HA -0.215 4.423 4.640 -0.004 0.000 0.197 401 D C 1.664 178.009 176.300 0.076 0.000 0.987 401 D CA 1.259 55.281 54.000 0.037 0.000 0.829 401 D CB -0.266 40.547 40.800 0.022 0.000 0.961 401 D HN 0.425 nan 8.370 nan 0.000 0.460 402 Y N 1.006 121.319 120.300 0.022 0.000 2.200 402 Y HA -0.120 4.428 4.550 -0.004 0.000 0.290 402 Y C 2.032 177.984 175.900 0.086 0.000 1.137 402 Y CA 1.528 59.657 58.100 0.049 0.000 1.163 402 Y CB -0.046 38.447 38.460 0.054 0.000 0.988 402 Y HN -0.069 nan 8.280 nan 0.000 0.518 403 E N 0.373 120.643 120.200 0.118 0.000 2.072 403 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 403 E C 2.414 179.018 176.600 0.007 0.000 0.985 403 E CA 1.081 57.535 56.400 0.089 0.000 0.801 403 E CB -0.734 29.056 29.700 0.150 0.000 0.750 403 E HN 0.577 nan 8.360 nan 0.000 0.452 404 A N 1.000 123.819 122.820 -0.001 0.000 1.902 404 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 404 A C 2.458 180.009 177.584 -0.055 0.000 1.181 404 A CA 1.945 53.973 52.037 -0.014 0.000 0.623 404 A CB -0.929 18.067 19.000 -0.006 0.000 0.818 404 A HN 0.335 nan 8.150 nan 0.000 0.443 405 G N -1.881 106.861 108.800 -0.098 0.000 2.430 405 G HA2 0.002 3.959 3.960 -0.004 0.000 0.216 405 G HA3 0.002 3.959 3.960 -0.004 0.000 0.216 405 G C 1.450 176.231 174.900 -0.199 0.000 1.146 405 G CA 0.816 45.844 45.100 -0.120 0.000 0.793 405 G HN 0.450 nan 8.290 nan 0.000 0.537 406 Q N -0.247 119.346 119.800 -0.345 0.000 2.350 406 Q HA 0.147 4.485 4.340 -0.004 0.000 0.225 406 Q C 0.205 175.847 176.000 -0.596 0.000 0.878 406 Q CA 0.366 55.864 55.803 -0.509 0.000 0.935 406 Q CB 0.508 28.736 28.738 -0.850 0.000 1.099 406 Q HN 0.569 nan 8.270 nan 0.000 0.527 407 H N -0.218 118.754 119.070 -0.163 0.000 2.624 407 H HA 0.327 4.881 4.556 -0.003 0.000 0.233 407 H C 0.852 176.154 175.328 -0.044 0.000 1.376 407 H CA -0.124 55.880 56.048 -0.073 0.000 1.137 407 H CB 0.299 30.038 29.762 -0.037 0.000 1.867 407 H HN 0.092 nan 8.280 nan 0.000 0.547 408 M N 0.535 120.142 119.600 0.012 0.000 2.195 408 M HA -0.184 4.293 4.480 -0.004 0.000 0.260 408 M C 2.436 178.755 176.300 0.031 0.000 1.066 408 M CA 1.617 56.925 55.300 0.012 0.000 1.089 408 M CB 0.021 32.613 32.600 -0.014 0.000 1.377 408 M HN 0.320 nan 8.290 nan 0.000 0.411 409 E N 0.250 120.475 120.200 0.042 0.000 2.209 409 E HA -0.216 4.132 4.350 -0.004 0.000 0.196 409 E C 0.009 176.639 176.600 0.049 0.000 0.993 409 E CA 1.440 57.866 56.400 0.044 0.000 0.819 409 E CB -0.466 29.264 29.700 0.050 0.000 0.745 409 E HN 0.357 nan 8.360 nan 0.000 0.477 410 D N 1.137 121.576 120.400 0.066 0.000 2.438 410 D HA 0.187 4.825 4.640 -0.004 0.000 0.257 410 D C -1.961 174.367 176.300 0.046 0.000 1.148 410 D CA -2.613 51.416 54.000 0.048 0.000 0.902 410 D CB 1.510 42.332 40.800 0.037 0.000 1.062 410 D HN -0.150 nan 8.370 nan 0.000 0.518 411 P HA -0.031 nan 4.420 nan 0.000 0.231 411 P C 0.637 177.959 177.300 0.035 0.000 1.158 411 P CA 0.388 63.508 63.100 0.033 0.000 0.763 411 P CB 0.353 32.067 31.700 0.024 0.000 0.805 412 R N -0.829 119.691 120.500 0.033 0.000 2.509 412 R HA 0.231 4.569 4.340 -0.004 0.000 0.300 412 R C 2.112 178.433 176.300 0.035 0.000 0.985 412 R CA -0.274 55.847 56.100 0.034 0.000 1.092 412 R CB -0.003 30.313 30.300 0.027 0.000 1.237 412 R HN 0.034 nan 8.270 nan 0.000 0.546 413 R N 1.034 121.553 120.500 0.032 0.000 2.081 413 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 413 R C 1.963 178.290 176.300 0.045 0.000 1.131 413 R CA 1.689 57.798 56.100 0.015 0.000 0.960 413 R CB -0.075 30.205 30.300 -0.034 0.000 0.856 413 R HN 0.195 nan 8.270 nan 0.000 0.436 414 A N 0.208 123.072 122.820 0.074 0.000 1.883 414 A HA -0.112 4.205 4.320 -0.004 0.000 0.217 414 A C 2.366 180.005 177.584 0.093 0.000 1.186 414 A CA 1.835 53.935 52.037 0.106 0.000 0.624 414 A CB -1.429 17.651 19.000 0.134 0.000 0.822 414 A HN 0.577 nan 8.150 nan 0.000 0.444 415 G N -0.429 108.417 108.800 0.078 0.000 2.442 415 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.219 415 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.219 415 G C 1.653 176.577 174.900 0.039 0.000 1.141 415 G CA 1.164 46.297 45.100 0.055 0.000 0.763 415 G HN 0.610 nan 8.290 nan 0.000 0.554 416 K N -0.450 119.974 120.400 0.040 0.000 2.057 416 K HA 0.007 4.325 4.320 -0.004 0.000 0.207 416 K C 2.640 179.273 176.600 0.055 0.000 1.049 416 K CA 1.124 57.432 56.287 0.034 0.000 0.931 416 K CB -0.200 32.316 32.500 0.028 0.000 0.714 416 K HN 0.183 nan 8.250 nan 0.000 0.440 417 M N 0.774 120.421 119.600 0.079 0.000 2.086 417 M HA -0.128 4.350 4.480 -0.004 0.000 0.261 417 M C 2.249 178.609 176.300 0.101 0.000 1.067 417 M CA 1.589 56.963 55.300 0.122 0.000 1.116 417 M CB -0.865 31.803 32.600 0.114 0.000 1.348 417 M HN 0.154 nan 8.290 nan 0.000 0.407 418 L N -0.694 120.564 121.223 0.058 0.000 2.083 418 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 418 L C 2.407 179.284 176.870 0.012 0.000 1.083 418 L CA 1.035 55.886 54.840 0.019 0.000 0.752 418 L CB -0.596 41.447 42.059 -0.027 0.000 0.899 418 L HN 0.307 nan 8.230 nan 0.000 0.433 419 M N -0.514 119.094 119.600 0.012 0.000 2.632 419 M HA -0.100 4.378 4.480 -0.004 0.000 0.256 419 M C 2.024 178.315 176.300 -0.015 0.000 1.080 419 M CA 1.490 56.788 55.300 -0.003 0.000 1.084 419 M CB -0.451 32.146 32.600 -0.005 0.000 1.439 419 M HN 0.388 nan 8.290 nan 0.000 0.509 420 T N -2.223 112.331 114.554 0.001 0.000 3.088 420 T HA 0.095 4.442 4.350 -0.004 0.000 0.259 420 T C 1.544 176.241 174.700 -0.005 0.000 1.122 420 T CA 0.310 62.384 62.100 -0.044 0.000 1.095 420 T CB -0.242 68.588 68.868 -0.063 0.000 0.930 420 T HN 0.362 nan 8.240 nan 0.000 0.508 421 L N 0.686 121.923 121.223 0.022 0.000 2.109 421 L HA 0.112 4.449 4.340 -0.004 0.000 0.207 421 L C -0.411 176.459 176.870 0.000 0.000 1.086 421 L CA 0.750 55.605 54.840 0.025 0.000 0.760 421 L CB -1.425 40.646 42.059 0.019 0.000 0.910 421 L HN 0.207 nan 8.230 nan 0.000 0.437 422 P HA -0.224 nan 4.420 nan 0.000 0.216 422 P C 1.778 179.064 177.300 -0.023 0.000 1.153 422 P CA 1.209 64.298 63.100 -0.018 0.000 0.858 422 P CB 0.053 31.740 31.700 -0.022 0.000 0.789 423 L N -0.971 120.230 121.223 -0.036 0.000 2.083 423 L HA -0.107 4.230 4.340 -0.004 0.000 0.209 423 L C 2.108 178.959 176.870 -0.031 0.000 1.083 423 L CA 1.603 56.417 54.840 -0.044 0.000 0.752 423 L CB -1.501 40.514 42.059 -0.074 0.000 0.899 423 L HN -0.127 nan 8.230 nan 0.000 0.433 424 L N -0.499 120.715 121.223 -0.016 0.000 2.083 424 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 424 L C 2.675 179.536 176.870 -0.015 0.000 1.083 424 L CA 1.799 56.640 54.840 0.002 0.000 0.752 424 L CB -0.670 41.414 42.059 0.042 0.000 0.899 424 L HN 0.298 nan 8.230 nan 0.000 0.433 425 R N -0.391 120.100 120.500 -0.016 0.000 2.066 425 R HA -0.175 4.163 4.340 -0.004 0.000 0.232 425 R C 2.381 178.668 176.300 -0.022 0.000 1.131 425 R CA 1.980 58.067 56.100 -0.022 0.000 0.955 425 R CB -0.761 29.530 30.300 -0.015 0.000 0.851 425 R HN 0.631 nan 8.270 nan 0.000 0.432 426 Q N -0.565 119.224 119.800 -0.018 0.000 2.045 426 Q HA -0.197 4.141 4.340 -0.004 0.000 0.206 426 Q C 1.543 177.534 176.000 -0.016 0.000 0.991 426 Q CA 2.701 58.495 55.803 -0.015 0.000 0.851 426 Q CB -0.285 28.442 28.738 -0.017 0.000 0.911 426 Q HN 0.431 nan 8.270 nan 0.000 0.418 427 T N 0.292 114.833 114.554 -0.022 0.000 2.708 427 T HA -0.112 4.236 4.350 -0.004 0.000 0.266 427 T C 2.029 176.711 174.700 -0.030 0.000 1.037 427 T CA 1.550 63.636 62.100 -0.022 0.000 1.146 427 T CB -0.225 68.630 68.868 -0.022 0.000 0.865 427 T HN 0.281 nan 8.240 nan 0.000 0.435 428 S N 0.925 116.593 115.700 -0.053 0.000 2.387 428 S HA -0.079 4.389 4.470 -0.004 0.000 0.226 428 S C 2.383 176.933 174.600 -0.084 0.000 1.026 428 S CA 1.137 59.275 58.200 -0.103 0.000 0.972 428 S CB -0.589 62.525 63.200 -0.144 0.000 0.814 428 S HN 0.514 nan 8.310 nan 0.000 0.477 429 T N 2.691 117.222 114.554 -0.039 0.000 2.684 429 T HA -0.109 4.238 4.350 -0.004 0.000 0.267 429 T C 1.763 176.486 174.700 0.039 0.000 1.036 429 T CA 1.232 63.335 62.100 0.004 0.000 1.148 429 T CB -0.227 68.647 68.868 0.012 0.000 0.863 429 T HN 0.419 nan 8.240 nan 0.000 0.436 430 K N 1.044 121.461 120.400 0.029 0.000 2.097 430 K HA 0.068 4.386 4.320 -0.004 0.000 0.205 430 K C 2.664 179.317 176.600 0.088 0.000 1.050 430 K CA 1.140 57.458 56.287 0.052 0.000 0.938 430 K CB -0.248 32.265 32.500 0.022 0.000 0.718 430 K HN 0.294 nan 8.250 nan 0.000 0.442 431 A N 1.092 123.945 122.820 0.056 0.000 1.930 431 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 431 A C 2.338 180.002 177.584 0.133 0.000 1.175 431 A CA 1.090 53.182 52.037 0.091 0.000 0.627 431 A CB -0.436 18.570 19.000 0.011 0.000 0.815 431 A HN 0.057 nan 8.150 nan 0.000 0.443 432 V N -0.148 119.804 119.914 0.063 0.000 2.548 432 V HA -0.269 3.849 4.120 -0.004 0.000 0.249 432 V C 2.574 178.897 176.094 0.381 0.000 1.055 432 V CA 2.052 64.447 62.300 0.157 0.000 1.065 432 V CB -0.796 31.078 31.823 0.084 0.000 0.681 432 V HN 0.622 nan 8.190 nan 0.000 0.462 433 Q N -0.642 119.335 119.800 0.295 0.000 2.050 433 Q HA -0.260 4.078 4.340 -0.004 0.000 0.202 433 Q C 2.313 178.501 176.000 0.313 0.000 0.980 433 Q CA 2.157 58.142 55.803 0.303 0.000 0.840 433 Q CB -0.272 28.586 28.738 0.199 0.000 0.898 433 Q HN 0.739 nan 8.270 nan 0.000 0.424 434 H N -0.028 119.145 119.070 0.173 0.000 2.353 434 H HA -0.173 4.381 4.556 -0.002 0.000 0.300 434 H C 1.627 177.048 175.328 0.154 0.000 1.090 434 H CA 1.664 57.794 56.048 0.138 0.000 1.327 434 H CB -0.385 29.443 29.762 0.110 0.000 1.383 434 H HN 0.246 nan 8.280 nan 0.000 0.508 435 F N 0.174 120.117 119.950 -0.013 0.000 2.063 435 F HA -0.350 4.175 4.527 -0.004 0.000 0.298 435 F C 1.692 177.371 175.800 -0.201 0.000 1.109 435 F CA 1.927 59.840 58.000 -0.144 0.000 1.212 435 F CB -0.905 38.011 39.000 -0.139 0.000 0.973 435 F HN 0.208 nan 8.300 nan 0.000 0.480 436 Y N 0.234 120.550 120.300 0.027 0.000 2.263 436 Y HA -0.103 4.444 4.550 -0.004 0.000 0.292 436 Y C 2.329 178.172 175.900 -0.095 0.000 1.130 436 Y CA 1.712 59.764 58.100 -0.080 0.000 1.179 436 Y CB -1.310 37.200 38.460 0.085 0.000 0.998 436 Y HN 0.155 nan 8.280 nan 0.000 0.532 437 N N 0.390 119.146 118.700 0.094 0.000 2.094 437 N HA -0.199 4.539 4.740 -0.004 0.000 0.191 437 N C 1.525 177.002 175.510 -0.056 0.000 1.023 437 N CA 1.842 54.914 53.050 0.037 0.000 0.857 437 N CB -0.344 38.191 38.487 0.080 0.000 1.013 437 N HN 0.485 nan 8.380 nan 0.000 0.426 438 I N -2.397 118.067 120.570 -0.177 0.000 3.883 438 I HA 0.257 4.425 4.170 -0.004 0.000 0.326 438 I C -0.516 175.474 176.117 -0.211 0.000 1.283 438 I CA -0.105 61.078 61.300 -0.195 0.000 1.161 438 I CB 0.212 38.046 38.000 -0.277 0.000 1.012 438 I HN -0.079 nan 8.210 nan 0.000 0.421 439 K N 0.961 121.205 120.400 -0.261 0.000 3.200 439 K HA -0.120 4.198 4.320 -0.004 0.000 0.272 439 K C 0.518 176.890 176.600 -0.379 0.000 1.150 439 K CA 0.371 56.497 56.287 -0.269 0.000 0.801 439 K CB -2.165 30.255 32.500 -0.134 0.000 1.269 439 K HN 0.450 nan 8.250 nan 0.000 0.500 440 L N 0.857 121.698 121.223 -0.637 0.000 2.478 440 L HA -0.116 4.222 4.340 -0.004 0.000 0.223 440 L C 2.671 179.256 176.870 -0.476 0.000 1.140 440 L CA 0.975 55.510 54.840 -0.508 0.000 0.842 440 L CB -0.375 41.469 42.059 -0.357 0.000 0.953 440 L HN 0.405 nan 8.230 nan 0.000 0.452 441 E N 1.208 120.982 120.200 -0.710 0.000 2.204 441 E HA -0.084 4.264 4.350 -0.004 0.000 0.195 441 E C 1.213 177.731 176.600 -0.137 0.000 0.990 441 E CA 1.070 57.324 56.400 -0.243 0.000 0.821 441 E CB -0.157 29.468 29.700 -0.125 0.000 0.750 441 E HN 0.368 nan 8.360 nan 0.000 0.477 442 G N 1.690 110.396 108.800 -0.156 0.000 2.498 442 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.251 442 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.251 442 G C 0.280 175.135 174.900 -0.075 0.000 1.170 442 G CA 0.294 45.332 45.100 -0.103 0.000 0.944 442 G HN 0.241 nan 8.290 nan 0.000 0.567 443 K N -0.466 119.895 120.400 -0.065 0.000 2.372 443 K HA 0.552 4.870 4.320 -0.004 0.000 0.200 443 K C 0.242 176.807 176.600 -0.059 0.000 1.022 443 K CA 0.753 57.009 56.287 -0.051 0.000 1.125 443 K CB 1.397 33.870 32.500 -0.045 0.000 0.855 443 K HN 0.973 nan 8.250 nan 0.000 0.524 444 V N 1.509 121.376 119.914 -0.079 0.000 2.488 444 V HA 0.427 4.545 4.120 -0.004 0.000 0.293 444 V C -2.921 173.089 176.094 -0.140 0.000 1.027 444 V CA -2.725 59.508 62.300 -0.112 0.000 0.862 444 V CB 1.404 33.153 31.823 -0.124 0.000 1.008 444 V HN -0.026 nan 8.190 nan 0.000 0.428 445 P HA 0.213 nan 4.420 nan 0.000 0.268 445 P C 1.050 178.187 177.300 -0.271 0.000 1.208 445 P CA -0.290 62.721 63.100 -0.148 0.000 0.777 445 P CB 0.524 32.106 31.700 -0.197 0.000 0.875 446 M N 1.415 120.935 119.600 -0.133 0.000 2.149 446 M HA -0.173 4.305 4.480 -0.004 0.000 0.261 446 M C 2.105 178.190 176.300 -0.359 0.000 1.064 446 M CA 1.909 56.986 55.300 -0.371 0.000 1.102 446 M CB -1.766 30.685 32.600 -0.249 0.000 1.369 446 M HN 0.580 nan 8.290 nan 0.000 0.408 447 H N -0.639 118.461 119.070 0.050 0.000 2.421 447 H HA -0.063 4.491 4.556 -0.004 0.000 0.298 447 H C 1.552 176.922 175.328 0.071 0.000 1.087 447 H CA 0.974 57.132 56.048 0.184 0.000 1.330 447 H CB -0.337 29.518 29.762 0.155 0.000 1.388 447 H HN 0.231 nan 8.280 nan 0.000 0.526 448 K N 0.933 121.033 120.400 -0.500 0.000 2.103 448 K HA 0.015 4.333 4.320 -0.004 0.000 0.204 448 K C 2.642 179.124 176.600 -0.198 0.000 1.052 448 K CA 0.478 56.591 56.287 -0.289 0.000 0.945 448 K CB -0.205 32.083 32.500 -0.353 0.000 0.722 448 K HN 0.329 nan 8.250 nan 0.000 0.443 449 L N -0.056 120.971 121.223 -0.326 0.000 2.046 449 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 449 L C 2.327 179.038 176.870 -0.265 0.000 1.077 449 L CA 1.194 55.820 54.840 -0.357 0.000 0.747 449 L CB -0.412 41.308 42.059 -0.566 0.000 0.896 449 L HN 0.010 nan 8.230 nan 0.000 0.432 450 F N -0.722 119.190 119.950 -0.063 0.000 2.113 450 F HA -0.231 4.293 4.527 -0.004 0.000 0.297 450 F C 2.261 178.071 175.800 0.017 0.000 1.103 450 F CA 1.012 59.007 58.000 -0.009 0.000 1.248 450 F CB -1.053 37.963 39.000 0.027 0.000 0.999 450 F HN -0.041 nan 8.300 nan 0.000 0.475 451 L N 0.541 121.882 121.223 0.195 0.000 2.021 451 L HA -0.255 4.083 4.340 -0.004 0.000 0.215 451 L C 2.193 179.103 176.870 0.067 0.000 1.074 451 L CA 1.956 56.866 54.840 0.117 0.000 0.760 451 L CB -1.006 41.112 42.059 0.097 0.000 0.889 451 L HN 0.207 nan 8.230 nan 0.000 0.433 452 E N -1.087 119.129 120.200 0.027 0.000 2.023 452 E HA -0.271 4.077 4.350 -0.004 0.000 0.196 452 E C 2.217 178.831 176.600 0.022 0.000 1.003 452 E CA 2.193 58.595 56.400 0.003 0.000 0.809 452 E CB -0.231 29.445 29.700 -0.040 0.000 0.755 452 E HN 0.527 nan 8.360 nan 0.000 0.449 453 M N -0.068 119.555 119.600 0.038 0.000 2.159 453 M HA -0.158 4.320 4.480 -0.004 0.000 0.263 453 M C 2.162 178.511 176.300 0.082 0.000 1.063 453 M CA 1.126 56.462 55.300 0.061 0.000 1.110 453 M CB -0.080 32.574 32.600 0.091 0.000 1.374 453 M HN 0.156 nan 8.290 nan 0.000 0.411 454 L N -0.507 120.780 121.223 0.107 0.000 2.217 454 L HA -0.138 4.200 4.340 -0.004 0.000 0.211 454 L C 1.949 178.855 176.870 0.059 0.000 1.107 454 L CA 1.003 55.902 54.840 0.099 0.000 0.783 454 L CB -0.322 41.809 42.059 0.120 0.000 0.919 454 L HN 0.296 nan 8.230 nan 0.000 0.442 455 E N 0.040 120.268 120.200 0.046 0.000 2.371 455 E HA 0.077 4.425 4.350 -0.004 0.000 0.194 455 E C 1.059 177.671 176.600 0.021 0.000 1.012 455 E CA 0.130 56.547 56.400 0.028 0.000 0.860 455 E CB 0.209 29.923 29.700 0.023 0.000 0.811 455 E HN 0.450 nan 8.360 nan 0.000 0.502 456 A N 0.000 122.834 122.820 0.024 0.000 2.254 456 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 456 A CA 0.000 52.048 52.037 0.018 0.000 0.836 456 A CB 0.000 19.011 19.000 0.019 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486