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 2gpv_1_C 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 MLE 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 0.000 177.411 177.300 0.184 0.000 1.155 233 P CA 0.000 63.152 63.100 0.086 0.000 0.800 233 P CB 0.000 31.720 31.700 0.034 0.000 0.726 234 Y N -0.003 120.323 120.300 0.044 0.000 2.575 234 Y HA 0.175 4.725 4.550 0.000 0.000 0.346 234 Y C -0.464 175.482 175.900 0.077 0.000 1.260 234 Y CA -0.735 57.411 58.100 0.077 0.000 1.317 234 Y CB 1.461 39.971 38.460 0.083 0.000 1.352 234 Y HN 0.440 nan 8.280 nan 0.000 0.492 235 N N 3.134 122.008 118.700 0.290 0.000 2.497 235 N HA 0.084 4.824 4.740 0.000 0.000 0.268 235 N C 0.556 176.187 175.510 0.202 0.000 1.171 235 N CA 0.252 53.422 53.050 0.201 0.000 0.948 235 N CB 1.521 40.115 38.487 0.179 0.000 1.069 235 N HN 0.741 nan 8.380 nan 0.000 0.460 236 K N 3.235 123.711 120.400 0.128 0.000 2.009 236 K HA 0.001 4.321 4.320 0.000 0.000 0.210 236 K C 1.743 178.406 176.600 0.106 0.000 1.049 236 K CA 1.462 57.811 56.287 0.103 0.000 0.929 236 K CB -0.076 32.462 32.500 0.063 0.000 0.714 236 K HN 0.606 nan 8.250 nan 0.000 0.440 237 I N 0.086 120.705 120.570 0.081 0.000 2.315 237 I HA -0.259 3.912 4.170 0.000 0.000 0.248 237 I C 1.922 178.098 176.117 0.097 0.000 1.117 237 I CA 0.785 62.127 61.300 0.070 0.000 1.404 237 I CB -0.219 37.798 38.000 0.028 0.000 1.071 237 I HN -0.046 nan 8.210 nan 0.000 0.419 238 V N 0.432 120.410 119.914 0.107 0.000 2.233 238 V HA -0.310 3.810 4.120 0.000 0.000 0.247 238 V C 2.556 178.694 176.094 0.073 0.000 1.050 238 V CA 2.336 64.690 62.300 0.089 0.000 1.010 238 V CB -0.806 31.114 31.823 0.161 0.000 0.637 238 V HN 0.389 nan 8.190 nan 0.000 0.444 239 S N -0.906 114.853 115.700 0.098 0.000 2.359 239 S HA -0.346 4.124 4.470 0.000 0.000 0.223 239 S C 1.942 176.547 174.600 0.008 0.000 1.039 239 S CA 2.282 60.485 58.200 0.006 0.000 1.042 239 S CB -0.611 62.597 63.200 0.014 0.000 0.915 239 S HN 0.823 nan 8.310 nan 0.000 0.439 240 H N 1.218 120.274 119.070 -0.022 0.000 2.353 240 H HA -0.027 4.529 4.556 0.000 0.000 0.298 240 H C 1.880 177.179 175.328 -0.050 0.000 1.103 240 H CA 1.693 57.719 56.048 -0.035 0.000 1.293 240 H CB -0.336 29.412 29.762 -0.023 0.000 1.372 240 H HN 0.266 nan 8.280 nan 0.000 0.501 241 L N -0.326 120.942 121.223 0.074 0.000 2.083 241 L HA -0.169 4.171 4.340 0.000 0.000 0.209 241 L C 2.531 179.387 176.870 -0.023 0.000 1.083 241 L CA 0.841 55.706 54.840 0.041 0.000 0.752 241 L CB -0.371 41.722 42.059 0.058 0.000 0.899 241 L HN 0.340 nan 8.230 nan 0.000 0.433 242 L N -0.352 120.835 121.223 -0.061 0.000 2.042 242 L HA -0.213 4.128 4.340 0.000 0.000 0.210 242 L C 2.631 179.439 176.870 -0.105 0.000 1.076 242 L CA 1.575 56.364 54.840 -0.086 0.000 0.749 242 L CB -0.556 41.442 42.059 -0.102 0.000 0.893 242 L HN 0.310 nan 8.230 nan 0.000 0.432 243 V N -3.031 116.790 119.914 -0.154 0.000 2.591 243 V HA 0.021 4.141 4.120 0.000 0.000 0.249 243 V C 2.289 178.246 176.094 -0.228 0.000 1.053 243 V CA 1.280 63.470 62.300 -0.184 0.000 1.068 243 V CB -0.639 31.057 31.823 -0.210 0.000 0.689 243 V HN 0.268 nan 8.190 nan 0.000 0.462 244 A N 0.442 123.090 122.820 -0.286 0.000 2.239 244 A HA 0.040 4.360 4.320 0.000 0.000 0.209 244 A C 1.260 178.848 177.584 0.007 0.000 1.171 244 A CA 0.748 52.602 52.037 -0.304 0.000 0.768 244 A CB -0.684 18.116 19.000 -0.334 0.000 0.790 244 A HN 0.688 nan 8.150 nan 0.000 0.478 245 E N 1.757 121.952 120.200 -0.008 0.000 2.328 245 E HA 0.259 4.609 4.350 0.000 0.000 0.265 245 E C -2.384 174.192 176.600 -0.040 0.000 1.057 245 E CA -2.216 54.170 56.400 -0.024 0.000 0.916 245 E CB 0.029 29.692 29.700 -0.062 0.000 0.993 245 E HN 0.194 nan 8.360 nan 0.000 0.446 246 P HA -0.051 nan 4.420 nan 0.000 0.266 246 P C -0.576 176.697 177.300 -0.044 0.000 1.193 246 P CA 0.291 63.367 63.100 -0.039 0.000 0.770 246 P CB 0.419 32.075 31.700 -0.073 0.000 0.836 247 E N 1.895 122.078 120.200 -0.028 0.000 2.408 247 E HA 0.055 4.405 4.350 0.000 0.000 0.259 247 E C 0.088 176.648 176.600 -0.066 0.000 1.110 247 E CA -0.191 56.191 56.400 -0.029 0.000 0.929 247 E CB 0.467 30.164 29.700 -0.005 0.000 0.971 247 E HN 0.352 nan 8.360 nan 0.000 0.438 248 K N 1.157 121.498 120.400 -0.099 0.000 2.489 248 K HA 0.084 4.404 4.320 0.000 0.000 0.278 248 K C 0.026 176.428 176.600 -0.329 0.000 1.000 248 K CA 0.417 56.566 56.287 -0.231 0.000 1.012 248 K CB 0.223 32.537 32.500 -0.310 0.000 0.903 248 K HN 0.319 nan 8.250 nan 0.000 0.485 249 I N 3.072 123.428 120.570 -0.356 0.000 2.530 249 I HA 0.242 4.412 4.170 0.000 0.000 0.297 249 I C -0.661 175.199 176.117 -0.428 0.000 1.011 249 I CA -1.006 60.116 61.300 -0.296 0.000 1.107 249 I CB 1.031 38.967 38.000 -0.107 0.000 1.285 249 I HN 0.395 nan 8.210 nan 0.000 0.436 250 Y N 2.655 122.966 120.300 0.020 0.000 2.419 250 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 250 Y C 1.049 176.953 175.900 0.008 0.000 1.162 250 Y CA -0.515 57.599 58.100 0.024 0.000 1.174 250 Y CB 1.599 40.073 38.460 0.024 0.000 1.228 250 Y HN 0.627 nan 8.280 nan 0.000 0.473 251 A N 1.820 124.735 122.820 0.159 0.000 1.970 251 A HA 0.019 4.339 4.320 0.000 0.000 0.216 251 A C 0.927 178.505 177.584 -0.011 0.000 1.170 251 A CA 0.577 52.619 52.037 0.008 0.000 0.645 251 A CB -0.610 18.344 19.000 -0.077 0.000 0.816 251 A HN 0.915 nan 8.150 nan 0.000 0.447 252 M N -0.408 119.231 119.600 0.064 0.000 2.350 252 M HA -0.100 4.380 4.480 0.000 0.000 0.190 252 M C -2.351 173.946 176.300 -0.005 0.000 0.710 252 M CA 0.135 55.457 55.300 0.037 0.000 0.495 252 M CB -1.787 30.836 32.600 0.039 0.000 1.136 252 M HN 0.288 nan 8.290 nan 0.000 0.901 253 P HA 0.072 nan 4.420 nan 0.000 0.271 253 P C -0.282 177.028 177.300 0.016 0.000 1.220 253 P CA 0.182 63.271 63.100 -0.018 0.000 0.768 253 P CB 0.516 32.254 31.700 0.065 0.000 0.848 254 D N 5.346 125.751 120.400 0.007 0.000 2.363 254 D HA 0.002 4.642 4.640 0.000 0.000 0.263 254 D C -1.094 175.227 176.300 0.035 0.000 1.258 254 D CA -1.708 52.304 54.000 0.020 0.000 0.907 254 D CB 0.792 41.603 40.800 0.019 0.000 1.107 254 D HN 0.218 nan 8.370 nan 0.000 0.495 255 P HA -0.153 nan 4.420 nan 0.000 0.217 255 P C 1.333 178.655 177.300 0.037 0.000 1.151 255 P CA 1.288 64.411 63.100 0.039 0.000 0.828 255 P CB -0.118 31.600 31.700 0.031 0.000 0.788 256 T N -1.656 112.916 114.554 0.031 0.000 2.720 256 T HA -0.069 4.281 4.350 0.000 0.000 0.268 256 T C 1.160 175.882 174.700 0.037 0.000 1.037 256 T CA 0.572 62.690 62.100 0.029 0.000 1.144 256 T CB -1.507 67.374 68.868 0.022 0.000 0.864 256 T HN -0.136 nan 8.240 nan 0.000 0.444 257 V N 5.688 125.631 119.914 0.047 0.000 2.450 257 V HA 0.193 4.313 4.120 0.000 0.000 0.281 257 V C -1.746 174.396 176.094 0.080 0.000 1.019 257 V CA -1.650 60.691 62.300 0.069 0.000 1.062 257 V CB 0.166 32.044 31.823 0.092 0.000 0.979 257 V HN 0.461 nan 8.190 nan 0.000 0.477 258 P HA 0.151 nan 4.420 nan 0.000 0.271 258 P C -0.559 176.802 177.300 0.100 0.000 1.218 258 P CA -0.492 62.655 63.100 0.078 0.000 0.780 258 P CB 0.709 32.448 31.700 0.066 0.000 0.901 259 D N 0.556 121.005 120.400 0.081 0.000 2.443 259 D HA 0.342 4.982 4.640 0.000 0.000 0.239 259 D C 0.250 176.599 176.300 0.081 0.000 1.136 259 D CA 1.085 55.133 54.000 0.079 0.000 0.879 259 D CB 0.165 41.002 40.800 0.063 0.000 1.195 259 D HN 0.412 nan 8.370 nan 0.000 0.443 260 S N 0.098 115.838 115.700 0.067 0.000 2.686 260 S HA 0.121 4.591 4.470 0.000 0.000 0.273 260 S C 0.307 174.908 174.600 0.002 0.000 1.060 260 S CA -0.934 57.297 58.200 0.052 0.000 0.845 260 S CB 0.903 64.166 63.200 0.105 0.000 1.086 260 S HN 0.415 nan 8.310 nan 0.000 0.461 261 D N 1.165 121.559 120.400 -0.010 0.000 2.116 261 D HA -0.180 4.460 4.640 0.000 0.000 0.193 261 D C 1.784 178.022 176.300 -0.102 0.000 0.998 261 D CA 1.252 55.233 54.000 -0.033 0.000 0.836 261 D CB -0.433 40.355 40.800 -0.020 0.000 0.951 261 D HN 0.433 nan 8.370 nan 0.000 0.449 262 I N 1.258 121.697 120.570 -0.219 0.000 2.361 262 I HA -0.177 3.993 4.170 0.000 0.000 0.251 262 I C 2.499 178.409 176.117 -0.344 0.000 1.133 262 I CA 0.754 61.822 61.300 -0.387 0.000 1.413 262 I CB -1.124 36.391 38.000 -0.808 0.000 1.073 262 I HN 0.129 nan 8.210 nan 0.000 0.424 263 K N 1.478 121.717 120.400 -0.268 0.000 1.969 263 K HA -0.188 4.132 4.320 0.000 0.000 0.216 263 K C 2.290 178.847 176.600 -0.071 0.000 1.048 263 K CA 1.945 58.162 56.287 -0.117 0.000 0.948 263 K CB -0.216 32.280 32.500 -0.007 0.000 0.726 263 K HN 0.169 nan 8.250 nan 0.000 0.442 264 A N 1.229 124.054 122.820 0.008 0.000 1.929 264 A HA -0.246 4.075 4.320 0.000 0.000 0.221 264 A C 2.212 179.773 177.584 -0.039 0.000 1.211 264 A CA 2.202 54.287 52.037 0.080 0.000 0.657 264 A CB -0.980 18.087 19.000 0.112 0.000 0.827 264 A HN 0.403 nan 8.150 nan 0.000 0.462 265 L N -1.504 119.682 121.223 -0.062 0.000 2.023 265 L HA -0.132 4.208 4.340 0.000 0.000 0.205 265 L C 2.832 179.652 176.870 -0.083 0.000 1.073 265 L CA 1.766 56.565 54.840 -0.069 0.000 0.745 265 L CB -1.107 40.903 42.059 -0.083 0.000 0.900 265 L HN 0.347 nan 8.230 nan 0.000 0.435 266 T N -1.025 113.463 114.554 -0.111 0.000 2.685 266 T HA -0.238 4.113 4.350 0.000 0.000 0.268 266 T C 1.897 176.534 174.700 -0.105 0.000 1.034 266 T CA 2.099 64.141 62.100 -0.096 0.000 1.149 266 T CB -0.358 68.447 68.868 -0.104 0.000 0.860 266 T HN 0.340 nan 8.240 nan 0.000 0.449 267 T N 1.888 116.345 114.554 -0.162 0.000 2.701 267 T HA 0.078 4.428 4.350 0.000 0.000 0.263 267 T C 2.000 176.543 174.700 -0.262 0.000 1.040 267 T CA 0.856 62.802 62.100 -0.257 0.000 1.147 267 T CB -0.436 68.150 68.868 -0.471 0.000 0.865 267 T HN 0.233 nan 8.240 nan 0.000 0.426 268 L N 0.367 121.434 121.223 -0.259 0.000 2.131 268 L HA -0.128 4.212 4.340 0.000 0.000 0.210 268 L C 2.902 179.719 176.870 -0.088 0.000 1.092 268 L CA 0.737 55.453 54.840 -0.207 0.000 0.759 268 L CB -0.654 41.269 42.059 -0.227 0.000 0.903 268 L HN 0.402 nan 8.230 nan 0.000 0.435 269 C N -0.173 119.103 119.300 -0.040 0.000 2.386 269 C HA -0.260 4.200 4.460 0.000 0.000 0.279 269 C C 2.732 177.720 174.990 -0.003 0.000 1.208 269 C CA 1.473 60.505 59.018 0.023 0.000 1.747 269 C CB -0.708 27.067 27.740 0.058 0.000 2.046 269 C HN 0.620 nan 8.230 nan 0.000 0.453 270 D N -0.041 120.342 120.400 -0.029 0.000 2.158 270 D HA -0.161 4.479 4.640 0.000 0.000 0.197 270 D C 2.028 178.311 176.300 -0.029 0.000 0.995 270 D CA 1.313 55.296 54.000 -0.029 0.000 0.846 270 D CB -0.238 40.537 40.800 -0.041 0.000 0.941 270 D HN 0.368 nan 8.370 nan 0.000 0.456 271 L N 1.175 122.367 121.223 -0.051 0.000 1.994 271 L HA -0.062 4.278 4.340 0.000 0.000 0.208 271 L C 2.442 179.311 176.870 -0.003 0.000 1.071 271 L CA 2.280 57.098 54.840 -0.037 0.000 0.745 271 L CB -1.172 40.848 42.059 -0.066 0.000 0.892 271 L HN 0.031 nan 8.230 nan 0.000 0.431 272 A N -0.544 122.281 122.820 0.009 0.000 1.865 272 A HA -0.261 4.059 4.320 0.000 0.000 0.217 272 A C 2.008 179.618 177.584 0.043 0.000 1.191 272 A CA 2.031 54.096 52.037 0.046 0.000 0.623 272 A CB -1.115 17.925 19.000 0.067 0.000 0.826 272 A HN 0.543 nan 8.150 nan 0.000 0.444 273 D N -0.664 119.747 120.400 0.019 0.000 2.133 273 D HA -0.164 4.476 4.640 0.000 0.000 0.195 273 D C 2.156 178.460 176.300 0.006 0.000 0.997 273 D CA 1.416 55.417 54.000 0.002 0.000 0.840 273 D CB -0.323 40.471 40.800 -0.010 0.000 0.947 273 D HN 0.472 nan 8.370 nan 0.000 0.452 274 R N 0.331 120.835 120.500 0.008 0.000 2.090 274 R HA -0.024 4.316 4.340 0.000 0.000 0.228 274 R C 2.223 178.532 176.300 0.015 0.000 1.110 274 R CA 0.795 56.901 56.100 0.010 0.000 0.973 274 R CB -0.052 30.253 30.300 0.008 0.000 0.869 274 R HN 0.314 nan 8.270 nan 0.000 0.440 275 E N 0.713 120.923 120.200 0.016 0.000 2.077 275 E HA -0.196 4.154 4.350 0.000 0.000 0.193 275 E C 2.064 178.682 176.600 0.030 0.000 0.989 275 E CA 0.989 57.397 56.400 0.014 0.000 0.800 275 E CB -0.092 29.619 29.700 0.017 0.000 0.746 275 E HN 0.277 nan 8.360 nan 0.000 0.452 276 L N 0.458 121.712 121.223 0.052 0.000 1.990 276 L HA -0.247 4.093 4.340 0.000 0.000 0.213 276 L C 2.540 179.442 176.870 0.053 0.000 1.072 276 L CA 1.021 55.901 54.840 0.066 0.000 0.755 276 L CB -0.607 41.479 42.059 0.045 0.000 0.889 276 L HN 0.056 nan 8.230 nan 0.000 0.432 277 V N -0.096 119.839 119.914 0.035 0.000 2.324 277 V HA -0.273 3.847 4.120 0.000 0.000 0.250 277 V C 2.405 178.533 176.094 0.057 0.000 1.060 277 V CA 2.057 64.379 62.300 0.037 0.000 1.042 277 V CB -0.490 31.348 31.823 0.025 0.000 0.650 277 V HN 0.516 nan 8.190 nan 0.000 0.450 278 V N -2.510 117.436 119.914 0.054 0.000 2.788 278 V HA -0.002 4.118 4.120 0.000 0.000 0.251 278 V C 2.082 178.242 176.094 0.109 0.000 1.068 278 V CA 1.251 63.594 62.300 0.073 0.000 1.090 278 V CB -0.526 31.321 31.823 0.040 0.000 0.710 278 V HN 0.414 nan 8.190 nan 0.000 0.467 279 I N 0.244 120.860 120.570 0.077 0.000 2.226 279 I HA -0.197 3.973 4.170 0.000 0.000 0.245 279 I C 2.539 178.813 176.117 0.261 0.000 1.100 279 I CA 2.147 63.515 61.300 0.114 0.000 1.374 279 I CB -0.184 37.842 38.000 0.044 0.000 1.057 279 I HN 0.261 nan 8.210 nan 0.000 0.413 280 I N 0.465 121.133 120.570 0.164 0.000 2.179 280 I HA -0.237 3.933 4.170 0.000 0.000 0.242 280 I C 2.586 178.773 176.117 0.118 0.000 1.088 280 I CA 1.722 63.102 61.300 0.133 0.000 1.357 280 I CB -0.804 37.252 38.000 0.094 0.000 1.051 280 I HN 0.255 nan 8.210 nan 0.000 0.409 281 G N -0.338 108.541 108.800 0.131 0.000 2.470 281 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 281 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 281 G C 1.376 176.389 174.900 0.188 0.000 1.121 281 G CA 0.349 45.520 45.100 0.118 0.000 0.766 281 G HN 0.592 nan 8.290 nan 0.000 0.553 282 W N 1.419 122.736 121.300 0.028 0.000 2.453 282 W HA 0.296 4.956 4.660 0.000 0.000 0.289 282 W C 2.439 178.936 176.519 -0.037 0.000 1.215 282 W CA 1.326 58.708 57.345 0.060 0.000 1.297 282 W CB -0.045 29.400 29.460 -0.024 0.000 1.113 282 W HN 0.162 nan 8.180 nan 0.000 0.551 283 A N 1.101 123.742 122.820 -0.298 0.000 1.972 283 A HA -0.199 4.121 4.320 0.000 0.000 0.219 283 A C 1.915 178.983 177.584 -0.861 0.000 1.169 283 A CA 1.884 53.340 52.037 -0.970 0.000 0.635 283 A CB -0.650 17.796 19.000 -0.923 0.000 0.810 283 A HN 0.424 nan 8.150 nan 0.000 0.446 284 K N -0.973 119.212 120.400 -0.358 0.000 2.147 284 K HA -0.136 4.184 4.320 0.000 0.000 0.205 284 K C 1.697 178.164 176.600 -0.222 0.000 1.049 284 K CA 1.299 57.504 56.287 -0.138 0.000 0.936 284 K CB -0.313 32.098 32.500 -0.148 0.000 0.722 284 K HN 0.604 nan 8.250 nan 0.000 0.446 285 H N 0.463 119.413 119.070 -0.201 0.000 2.524 285 H HA 0.051 4.607 4.556 0.000 0.000 0.282 285 H C 0.674 175.922 175.328 -0.133 0.000 1.016 285 H CA 0.513 56.512 56.048 -0.082 0.000 1.270 285 H CB -0.138 29.573 29.762 -0.085 0.000 1.394 285 H HN 0.108 nan 8.280 nan 0.000 0.568 286 I N 3.482 123.877 120.570 -0.292 0.000 2.598 286 I HA 0.008 4.178 4.170 0.000 0.000 0.284 286 I C -1.945 174.093 176.117 -0.132 0.000 1.140 286 I CA -1.666 59.466 61.300 -0.280 0.000 1.420 286 I CB 0.637 38.362 38.000 -0.458 0.000 1.387 286 I HN -0.160 nan 8.210 nan 0.000 0.553 287 P HA 0.076 nan 4.420 nan 0.000 0.267 287 P C 0.822 178.094 177.300 -0.047 0.000 1.205 287 P CA 0.594 63.617 63.100 -0.128 0.000 0.765 287 P CB 0.844 32.450 31.700 -0.156 0.000 0.828 288 G N 2.847 111.630 108.800 -0.029 0.000 2.579 288 G HA2 -0.410 3.550 3.960 0.000 0.000 0.222 288 G HA3 -0.410 3.550 3.960 0.000 0.000 0.222 288 G C 1.031 175.943 174.900 0.020 0.000 1.201 288 G CA 0.300 45.395 45.100 -0.008 0.000 0.710 288 G HN 0.482 nan 8.290 nan 0.000 0.516 289 F N 2.630 122.520 119.950 -0.100 0.000 2.111 289 F HA -0.110 4.417 4.527 0.000 0.000 0.300 289 F C 2.684 178.435 175.800 -0.082 0.000 1.088 289 F CA 2.904 60.847 58.000 -0.095 0.000 1.243 289 F CB -0.220 38.697 39.000 -0.137 0.000 0.996 289 F HN 0.229 nan 8.300 nan 0.000 0.483 290 S N -0.997 114.727 115.700 0.040 0.000 2.481 290 S HA -0.130 4.340 4.470 0.000 0.000 0.231 290 S C 1.941 176.479 174.600 -0.103 0.000 0.996 290 S CA 1.233 59.405 58.200 -0.046 0.000 0.942 290 S CB -0.610 62.593 63.200 0.005 0.000 0.768 290 S HN 0.685 nan 8.310 nan 0.000 0.520 291 T N 0.391 114.890 114.554 -0.092 0.000 2.985 291 T HA 0.195 4.545 4.350 0.000 0.000 0.266 291 T C 0.769 175.401 174.700 -0.114 0.000 1.076 291 T CA 0.095 62.145 62.100 -0.085 0.000 1.135 291 T CB -0.542 68.291 68.868 -0.059 0.000 0.890 291 T HN 0.167 nan 8.240 nan 0.000 0.480 292 L N 3.197 124.317 121.223 -0.172 0.000 2.492 292 L HA 0.171 4.511 4.340 0.000 0.000 0.280 292 L C 1.150 177.909 176.870 -0.185 0.000 1.240 292 L CA -0.536 54.188 54.840 -0.195 0.000 0.831 292 L CB 0.043 41.921 42.059 -0.301 0.000 1.100 292 L HN 0.390 nan 8.230 nan 0.000 0.505 293 S N 1.273 116.888 115.700 -0.141 0.000 2.576 293 S HA 0.062 4.532 4.470 0.000 0.000 0.272 293 S C 1.128 175.643 174.600 -0.141 0.000 1.352 293 S CA -0.612 57.519 58.200 -0.114 0.000 1.021 293 S CB 0.584 63.737 63.200 -0.079 0.000 0.887 293 S HN 0.558 nan 8.310 nan 0.000 0.542 294 L N 1.452 122.612 121.223 -0.104 0.000 2.079 294 L HA -0.164 4.177 4.340 0.000 0.000 0.210 294 L C 2.954 179.776 176.870 -0.080 0.000 1.081 294 L CA 1.701 56.486 54.840 -0.092 0.000 0.752 294 L CB -1.014 41.011 42.059 -0.057 0.000 0.896 294 L HN 0.974 nan 8.230 nan 0.000 0.433 295 A N -0.431 122.350 122.820 -0.065 0.000 1.902 295 A HA -0.236 4.085 4.320 0.000 0.000 0.217 295 A C 1.944 179.501 177.584 -0.044 0.000 1.181 295 A CA 2.024 54.034 52.037 -0.045 0.000 0.623 295 A CB -0.468 18.511 19.000 -0.034 0.000 0.818 295 A HN 0.338 nan 8.150 nan 0.000 0.443 296 D N -0.616 119.739 120.400 -0.075 0.000 2.149 296 D HA -0.096 4.544 4.640 0.000 0.000 0.201 296 D C 2.251 178.479 176.300 -0.120 0.000 0.972 296 D CA 1.220 55.174 54.000 -0.078 0.000 0.835 296 D CB -0.374 40.367 40.800 -0.098 0.000 0.966 296 D HN 0.601 nan 8.370 nan 0.000 0.476 297 Q N -0.072 119.578 119.800 -0.250 0.000 2.061 297 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 297 Q C 2.228 178.247 176.000 0.031 0.000 0.984 297 Q CA 1.161 56.755 55.803 -0.347 0.000 0.846 297 Q CB -0.139 28.327 28.738 -0.454 0.000 0.902 297 Q HN 0.294 nan 8.270 nan 0.000 0.421 298 M N -0.006 119.601 119.600 0.011 0.000 2.086 298 M HA -0.204 4.276 4.480 0.000 0.000 0.261 298 M C 2.087 178.434 176.300 0.077 0.000 1.067 298 M CA 1.446 56.776 55.300 0.050 0.000 1.116 298 M CB 0.062 32.668 32.600 0.009 0.000 1.348 298 M HN 0.095 nan 8.290 nan 0.000 0.407 299 S N 0.866 116.606 115.700 0.066 0.000 2.356 299 S HA -0.123 4.347 4.470 0.000 0.000 0.223 299 S C 1.729 176.414 174.600 0.142 0.000 1.032 299 S CA 1.353 59.617 58.200 0.106 0.000 1.005 299 S CB -0.474 62.789 63.200 0.105 0.000 0.867 299 S HN 0.483 nan 8.310 nan 0.000 0.449 300 L N 0.788 122.102 121.223 0.151 0.000 2.093 300 L HA -0.076 4.264 4.340 0.000 0.000 0.208 300 L C 2.263 179.276 176.870 0.240 0.000 1.085 300 L CA 0.929 55.887 54.840 0.196 0.000 0.755 300 L CB -0.591 41.617 42.059 0.248 0.000 0.904 300 L HN 0.279 nan 8.230 nan 0.000 0.435 301 L N -0.576 120.807 121.223 0.266 0.000 2.027 301 L HA -0.234 4.106 4.340 0.000 0.000 0.206 301 L C 2.680 179.722 176.870 0.285 0.000 1.074 301 L CA 1.269 56.268 54.840 0.265 0.000 0.745 301 L CB -0.394 41.802 42.059 0.229 0.000 0.898 301 L HN 0.312 nan 8.230 nan 0.000 0.433 302 Q N -0.808 119.112 119.800 0.200 0.000 2.291 302 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 302 Q C 2.075 178.297 176.000 0.371 0.000 0.976 302 Q CA 1.474 57.378 55.803 0.169 0.000 0.875 302 Q CB 0.179 28.975 28.738 0.097 0.000 0.927 302 Q HN 0.399 nan 8.270 nan 0.000 0.450 303 S N -1.256 114.634 115.700 0.317 0.000 2.470 303 S HA 0.153 4.623 4.470 0.000 0.000 0.222 303 S C 1.316 176.044 174.600 0.214 0.000 1.024 303 S CA 0.527 58.879 58.200 0.254 0.000 0.931 303 S CB 0.565 63.858 63.200 0.155 0.000 0.791 303 S HN 0.444 nan 8.310 nan 0.000 0.513 304 A N 1.113 124.083 122.820 0.250 0.000 2.382 304 A HA 0.191 4.511 4.320 0.000 0.000 0.228 304 A C 1.652 179.308 177.584 0.121 0.000 1.217 304 A CA -0.238 51.879 52.037 0.134 0.000 0.923 304 A CB -0.494 18.591 19.000 0.142 0.000 0.979 304 A HN 0.685 nan 8.150 nan 0.000 0.515 305 W N -0.069 121.263 121.300 0.054 0.000 2.289 305 W HA -0.364 4.296 4.660 0.000 0.000 0.331 305 W C 1.549 178.080 176.519 0.020 0.000 1.283 305 W CA 2.018 59.384 57.345 0.035 0.000 1.252 305 W CB -1.621 27.855 29.460 0.028 0.000 1.153 305 W HN 0.342 nan 8.180 nan 0.000 0.467 306 M N 1.939 120.961 119.600 -0.963 0.000 2.080 306 M HA -0.193 4.287 4.480 0.000 0.000 0.260 306 M C 2.229 178.330 176.300 -0.332 0.000 1.068 306 M CA 2.438 57.246 55.300 -0.822 0.000 1.109 306 M CB -0.882 31.050 32.600 -1.113 0.000 1.342 306 M HN 0.178 nan 8.290 nan 0.000 0.405 307 E N -0.195 119.857 120.200 -0.246 0.000 2.086 307 E HA -0.256 4.094 4.350 0.000 0.000 0.200 307 E C 2.004 178.575 176.600 -0.048 0.000 1.012 307 E CA 2.082 58.422 56.400 -0.100 0.000 0.812 307 E CB -0.532 29.138 29.700 -0.049 0.000 0.743 307 E HN 0.604 nan 8.360 nan 0.000 0.453 308 I N 0.827 121.373 120.570 -0.040 0.000 2.226 308 I HA -0.273 3.897 4.170 0.000 0.000 0.245 308 I C 2.408 178.501 176.117 -0.040 0.000 1.100 308 I CA 0.871 62.143 61.300 -0.047 0.000 1.374 308 I CB -0.183 37.781 38.000 -0.060 0.000 1.057 308 I HN 0.100 nan 8.210 nan 0.000 0.413 309 L N 0.224 121.429 121.223 -0.029 0.000 2.017 309 L HA -0.213 4.127 4.340 0.000 0.000 0.208 309 L C 2.530 179.408 176.870 0.014 0.000 1.073 309 L CA 1.559 56.399 54.840 -0.001 0.000 0.745 309 L CB -0.335 41.732 42.059 0.013 0.000 0.894 309 L HN 0.206 nan 8.230 nan 0.000 0.432 310 I N -0.756 119.811 120.570 -0.006 0.000 2.252 310 I HA -0.297 3.873 4.170 0.000 0.000 0.245 310 I C 2.383 178.514 176.117 0.022 0.000 1.102 310 I CA 0.798 62.105 61.300 0.010 0.000 1.385 310 I CB -0.093 37.902 38.000 -0.008 0.000 1.064 310 I HN 0.220 nan 8.210 nan 0.000 0.414 311 L N 0.995 122.250 121.223 0.053 0.000 2.131 311 L HA -0.076 4.264 4.340 0.000 0.000 0.210 311 L C 2.242 179.183 176.870 0.119 0.000 1.092 311 L CA 1.987 56.897 54.840 0.118 0.000 0.759 311 L CB -1.260 40.898 42.059 0.166 0.000 0.903 311 L HN 0.190 nan 8.230 nan 0.000 0.435 312 G N -1.141 107.730 108.800 0.118 0.000 2.511 312 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 312 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 312 G C 1.652 176.501 174.900 -0.086 0.000 1.218 312 G CA 1.043 46.187 45.100 0.072 0.000 0.788 312 G HN 0.309 nan 8.290 nan 0.000 0.560 313 V N 0.316 120.178 119.914 -0.087 0.000 2.568 313 V HA -0.167 3.953 4.120 0.000 0.000 0.253 313 V C 2.940 178.885 176.094 -0.247 0.000 1.072 313 V CA 2.003 64.177 62.300 -0.210 0.000 1.084 313 V CB -0.242 31.397 31.823 -0.307 0.000 0.676 313 V HN 0.181 nan 8.190 nan 0.000 0.469 314 V N -0.730 119.090 119.914 -0.158 0.000 2.270 314 V HA -0.242 3.878 4.120 0.000 0.000 0.245 314 V C 2.172 178.151 176.094 -0.191 0.000 1.043 314 V CA 2.623 64.850 62.300 -0.121 0.000 1.014 314 V CB -0.855 30.974 31.823 0.009 0.000 0.645 314 V HN 0.752 nan 8.190 nan 0.000 0.447 315 Y N 1.325 121.360 120.300 -0.442 0.000 2.165 315 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 315 Y C 2.681 178.325 175.900 -0.428 0.000 1.155 315 Y CA 1.794 59.514 58.100 -0.633 0.000 1.164 315 Y CB -0.249 37.314 38.460 -1.494 0.000 0.978 315 Y HN 0.114 nan 8.280 nan 0.000 0.513 316 R N -0.768 119.497 120.500 -0.392 0.000 2.152 316 R HA -0.108 4.232 4.340 0.000 0.000 0.232 316 R C 2.080 178.179 176.300 -0.335 0.000 1.117 316 R CA 1.372 57.269 56.100 -0.338 0.000 0.981 316 R CB -0.362 29.795 30.300 -0.238 0.000 0.870 316 R HN 0.231 nan 8.270 nan 0.000 0.451 317 S N 0.924 116.433 115.700 -0.319 0.000 2.603 317 S HA 0.094 4.564 4.470 0.000 0.000 0.220 317 S C 1.757 176.304 174.600 -0.087 0.000 0.967 317 S CA 0.163 58.213 58.200 -0.250 0.000 0.920 317 S CB 0.050 63.103 63.200 -0.245 0.000 0.773 317 S HN 0.221 nan 8.310 nan 0.000 0.529 318 L N 1.746 122.860 121.223 -0.182 0.000 2.042 318 L HA -0.118 4.222 4.340 0.000 0.000 0.210 318 L C 2.110 178.952 176.870 -0.047 0.000 1.076 318 L CA 1.374 56.129 54.840 -0.142 0.000 0.749 318 L CB -0.536 41.349 42.059 -0.289 0.000 0.893 318 L HN 0.385 nan 8.230 nan 0.000 0.432 319 S N -1.718 113.979 115.700 -0.006 0.000 2.679 319 S HA 0.199 4.669 4.470 0.000 0.000 0.233 319 S C 0.028 174.571 174.600 -0.095 0.000 0.951 319 S CA -0.508 57.664 58.200 -0.046 0.000 0.973 319 S CB -0.385 62.754 63.200 -0.102 0.000 0.778 319 S HN 0.036 nan 8.310 nan 0.000 0.477 320 F N 1.455 121.342 119.950 -0.105 0.000 2.575 320 F HA 0.584 5.111 4.527 0.000 0.000 0.330 320 F C 0.384 176.141 175.800 -0.071 0.000 1.056 320 F CA -1.094 56.855 58.000 -0.084 0.000 0.964 320 F CB 1.225 40.168 39.000 -0.095 0.000 1.258 320 F HN -0.026 nan 8.300 nan 0.000 0.484 321 E N 1.368 121.641 120.200 0.122 0.000 2.145 321 E HA 0.182 4.532 4.350 0.000 0.000 0.262 321 E C -1.066 175.565 176.600 0.052 0.000 0.883 321 E CA -0.304 56.126 56.400 0.050 0.000 0.748 321 E CB 1.047 30.750 29.700 0.005 0.000 1.140 321 E HN 0.516 nan 8.360 nan 0.000 0.417 322 D N 2.339 122.757 120.400 0.029 0.000 2.701 322 D HA -0.215 4.425 4.640 0.000 0.000 0.235 322 D C -0.448 175.858 176.300 0.011 0.000 1.155 322 D CA 1.335 55.342 54.000 0.011 0.000 0.649 322 D CB -0.637 40.167 40.800 0.006 0.000 1.050 322 D HN 0.519 nan 8.370 nan 0.000 0.425 323 E N -0.667 119.539 120.200 0.010 0.000 2.331 323 E HA 0.529 4.879 4.350 0.000 0.000 0.275 323 E C -0.357 176.159 176.600 -0.141 0.000 0.895 323 E CA -0.754 55.627 56.400 -0.032 0.000 0.753 323 E CB 1.941 31.664 29.700 0.038 0.000 1.216 323 E HN -0.008 nan 8.360 nan 0.000 0.434 324 L N 2.491 123.588 121.223 -0.210 0.000 2.296 324 L HA 0.427 4.767 4.340 0.000 0.000 0.286 324 L C -0.545 176.043 176.870 -0.470 0.000 1.023 324 L CA -0.979 53.633 54.840 -0.381 0.000 0.812 324 L CB 1.624 43.399 42.059 -0.473 0.000 1.223 324 L HN 0.302 nan 8.230 nan 0.000 0.421 325 V N 4.385 123.974 119.914 -0.542 0.000 2.258 325 V HA 0.048 4.168 4.120 0.000 0.000 0.258 325 V C 0.410 176.312 176.094 -0.320 0.000 1.121 325 V CA -0.158 61.864 62.300 -0.465 0.000 0.942 325 V CB -0.045 31.422 31.823 -0.593 0.000 1.170 325 V HN 0.636 nan 8.190 nan 0.000 0.487 326 Y N 2.607 122.865 120.300 -0.069 0.000 2.293 326 Y HA 0.271 4.821 4.550 0.000 0.000 0.291 326 Y C 1.308 177.212 175.900 0.006 0.000 1.137 326 Y CA 1.102 59.212 58.100 0.018 0.000 1.202 326 Y CB 0.255 38.813 38.460 0.164 0.000 0.990 326 Y HN 0.651 nan 8.280 nan 0.000 0.537 327 A N -1.405 121.504 122.820 0.147 0.000 2.583 327 A HA 0.270 4.591 4.320 0.000 0.000 0.292 327 A C 0.039 177.668 177.584 0.076 0.000 1.045 327 A CA -0.414 51.656 52.037 0.055 0.000 0.672 327 A CB 0.086 19.127 19.000 0.068 0.000 1.283 327 A HN -0.009 nan 8.150 nan 0.000 0.419 328 D N 0.676 121.117 120.400 0.068 0.000 2.203 328 D HA -0.186 4.454 4.640 0.000 0.000 0.199 328 D C 1.015 177.414 176.300 0.164 0.000 0.997 328 D CA 2.215 56.289 54.000 0.124 0.000 0.863 328 D CB 0.061 40.997 40.800 0.226 0.000 0.928 328 D HN 0.727 nan 8.370 nan 0.000 0.458 329 D N -1.625 118.924 120.400 0.247 0.000 2.339 329 D HA -0.132 4.508 4.640 0.000 0.000 0.217 329 D C 0.014 176.464 176.300 0.250 0.000 1.050 329 D CA -0.116 54.010 54.000 0.211 0.000 0.856 329 D CB -0.418 40.507 40.800 0.207 0.000 0.922 329 D HN 0.183 nan 8.370 nan 0.000 0.518 330 Y N 0.916 121.261 120.300 0.076 0.000 2.594 330 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 330 Y C -1.169 174.775 175.900 0.074 0.000 1.019 330 Y CA -1.108 57.035 58.100 0.072 0.000 1.306 330 Y CB 0.523 39.031 38.460 0.081 0.000 1.094 330 Y HN -0.198 nan 8.280 nan 0.000 0.534 331 I N 6.092 126.541 120.570 -0.203 0.000 2.389 331 I HA 0.406 4.576 4.170 0.000 0.000 0.288 331 I C -0.620 175.359 176.117 -0.229 0.000 0.999 331 I CA -0.694 60.489 61.300 -0.194 0.000 1.129 331 I CB 1.645 39.538 38.000 -0.178 0.000 1.288 331 I HN 0.422 nan 8.210 nan 0.000 0.444 332 M N 5.828 125.344 119.600 -0.141 0.000 2.088 332 M HA 0.254 4.734 4.480 0.000 0.000 0.346 332 M C -0.527 175.742 176.300 -0.052 0.000 1.111 332 M CA -0.721 54.522 55.300 -0.096 0.000 1.017 332 M CB 0.999 33.623 32.600 0.040 0.000 1.568 332 M HN 0.548 nan 8.290 nan 0.000 0.445 333 D N 0.860 121.232 120.400 -0.047 0.000 2.478 333 D HA 0.113 4.753 4.640 0.000 0.000 0.269 333 D C 0.754 177.048 176.300 -0.009 0.000 1.232 333 D CA -0.569 53.419 54.000 -0.019 0.000 1.059 333 D CB 0.798 41.591 40.800 -0.011 0.000 1.104 333 D HN 0.620 nan 8.370 nan 0.000 0.566 334 E N -0.720 119.479 120.200 -0.002 0.000 2.049 334 E HA -0.268 4.082 4.350 0.000 0.000 0.198 334 E C 1.196 177.797 176.600 0.002 0.000 1.007 334 E CA 1.691 58.092 56.400 0.001 0.000 0.809 334 E CB -0.034 29.666 29.700 0.001 0.000 0.749 334 E HN 0.436 nan 8.360 nan 0.000 0.450 335 D N 0.028 120.427 120.400 -0.000 0.000 2.123 335 D HA -0.181 4.459 4.640 0.000 0.000 0.196 335 D C 1.978 178.279 176.300 0.001 0.000 0.992 335 D CA 1.106 55.107 54.000 0.002 0.000 0.833 335 D CB -0.254 40.547 40.800 0.001 0.000 0.954 335 D HN 0.293 nan 8.370 nan 0.000 0.455 336 Q N 0.038 119.833 119.800 -0.008 0.000 2.123 336 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 336 Q C 2.287 178.290 176.000 0.005 0.000 0.966 336 Q CA 0.877 56.672 55.803 -0.012 0.000 0.845 336 Q CB 0.130 28.835 28.738 -0.054 0.000 0.907 336 Q HN 0.085 nan 8.270 nan 0.000 0.439 337 S N 0.771 116.479 115.700 0.013 0.000 2.368 337 S HA -0.149 4.321 4.470 0.000 0.000 0.225 337 S C 1.655 176.270 174.600 0.026 0.000 1.030 337 S CA 1.072 59.290 58.200 0.030 0.000 0.999 337 S CB -0.077 63.143 63.200 0.033 0.000 0.844 337 S HN 0.287 nan 8.310 nan 0.000 0.459 338 K N 1.012 121.422 120.400 0.017 0.000 2.032 338 K HA -0.044 4.276 4.320 0.000 0.000 0.209 338 K C 2.020 178.633 176.600 0.022 0.000 1.048 338 K CA 1.076 57.373 56.287 0.017 0.000 0.927 338 K CB -0.490 32.018 32.500 0.013 0.000 0.712 338 K HN 0.340 nan 8.250 nan 0.000 0.441 339 L N 0.209 121.444 121.223 0.021 0.000 2.131 339 L HA -0.134 4.206 4.340 0.000 0.000 0.210 339 L C 2.375 179.261 176.870 0.028 0.000 1.092 339 L CA 0.962 55.817 54.840 0.025 0.000 0.759 339 L CB -0.484 41.589 42.059 0.024 0.000 0.903 339 L HN 0.196 nan 8.230 nan 0.000 0.435 340 A N -0.721 122.119 122.820 0.033 0.000 2.178 340 A HA 0.289 4.609 4.320 0.000 0.000 0.211 340 A C 1.801 179.419 177.584 0.057 0.000 1.157 340 A CA 0.777 52.837 52.037 0.039 0.000 0.780 340 A CB -0.156 18.872 19.000 0.047 0.000 0.828 340 A HN 0.495 nan 8.150 nan 0.000 0.476 341 G N -1.074 107.761 108.800 0.058 0.000 2.143 341 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 341 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 341 G C 0.478 175.432 174.900 0.090 0.000 0.981 341 G CA 0.478 45.626 45.100 0.080 0.000 0.665 341 G HN 0.544 nan 8.290 nan 0.000 0.528 342 L N 0.029 121.294 121.223 0.070 0.000 2.791 342 L HA 0.359 4.699 4.340 0.000 0.000 0.239 342 L C 2.299 179.171 176.870 0.003 0.000 1.203 342 L CA -0.369 54.496 54.840 0.042 0.000 1.002 342 L CB 0.109 42.221 42.059 0.090 0.000 1.295 342 L HN 0.229 nan 8.230 nan 0.000 0.504 343 L N 0.389 121.609 121.223 -0.005 0.000 2.012 343 L HA -0.191 4.149 4.340 0.000 0.000 0.210 343 L C 1.668 178.524 176.870 -0.023 0.000 1.073 343 L CA 2.085 56.922 54.840 -0.006 0.000 0.748 343 L CB -0.288 41.768 42.059 -0.005 0.000 0.891 343 L HN 0.228 nan 8.230 nan 0.000 0.431 344 D N -1.307 119.061 120.400 -0.054 0.000 2.194 344 D HA -0.104 4.536 4.640 0.000 0.000 0.204 344 D C 2.035 178.296 176.300 -0.064 0.000 0.964 344 D CA 0.888 54.853 54.000 -0.059 0.000 0.846 344 D CB -0.063 40.693 40.800 -0.074 0.000 0.962 344 D HN 0.261 nan 8.370 nan 0.000 0.490 345 L N 0.786 121.953 121.223 -0.092 0.000 2.027 345 L HA -0.060 4.280 4.340 0.000 0.000 0.206 345 L C 1.470 178.342 176.870 0.003 0.000 1.074 345 L CA 1.661 56.466 54.840 -0.058 0.000 0.745 345 L CB -0.633 41.377 42.059 -0.082 0.000 0.898 345 L HN -0.100 nan 8.230 nan 0.000 0.433 346 N N 0.025 118.741 118.700 0.027 0.000 2.188 346 N HA -0.155 4.585 4.740 0.000 0.000 0.184 346 N C 1.612 177.129 175.510 0.012 0.000 1.018 346 N CA 1.111 54.193 53.050 0.053 0.000 0.858 346 N CB -0.500 38.037 38.487 0.083 0.000 0.989 346 N HN 0.367 nan 8.380 nan 0.000 0.426 347 N N 0.920 119.618 118.700 -0.003 0.000 2.120 347 N HA -0.047 4.693 4.740 0.000 0.000 0.188 347 N C 1.592 177.092 175.510 -0.017 0.000 1.024 347 N CA 1.162 54.205 53.050 -0.013 0.000 0.852 347 N CB -0.488 37.990 38.487 -0.016 0.000 1.003 347 N HN 0.235 nan 8.380 nan 0.000 0.424 348 A N 1.020 123.828 122.820 -0.019 0.000 1.908 348 A HA -0.106 4.214 4.320 0.000 0.000 0.218 348 A C 2.306 179.879 177.584 -0.018 0.000 1.181 348 A CA 1.102 53.126 52.037 -0.021 0.000 0.627 348 A CB -0.755 18.232 19.000 -0.022 0.000 0.818 348 A HN 0.261 nan 8.150 nan 0.000 0.445 349 I N -0.553 120.011 120.570 -0.009 0.000 2.286 349 I HA -0.237 3.933 4.170 0.000 0.000 0.248 349 I C 2.299 178.402 176.117 -0.023 0.000 1.115 349 I CA 0.921 62.215 61.300 -0.011 0.000 1.392 349 I CB -0.257 37.738 38.000 -0.008 0.000 1.065 349 I HN 0.285 nan 8.210 nan 0.000 0.418 350 L N 0.090 121.297 121.223 -0.027 0.000 2.131 350 L HA -0.245 4.095 4.340 0.000 0.000 0.210 350 L C 2.648 179.502 176.870 -0.027 0.000 1.092 350 L CA 1.226 56.048 54.840 -0.029 0.000 0.759 350 L CB -0.457 41.587 42.059 -0.025 0.000 0.903 350 L HN 0.359 nan 8.230 nan 0.000 0.435 351 Q N 0.118 119.899 119.800 -0.031 0.000 2.124 351 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 351 Q C 2.370 178.333 176.000 -0.061 0.000 0.977 351 Q CA 1.437 57.214 55.803 -0.042 0.000 0.850 351 Q CB -0.008 28.705 28.738 -0.043 0.000 0.901 351 Q HN 0.514 nan 8.270 nan 0.000 0.429 352 L N -0.472 120.721 121.223 -0.050 0.000 2.093 352 L HA -0.184 4.156 4.340 0.000 0.000 0.208 352 L C 2.274 179.141 176.870 -0.006 0.000 1.085 352 L CA 0.644 55.446 54.840 -0.064 0.000 0.755 352 L CB -0.148 41.925 42.059 0.023 0.000 0.904 352 L HN 0.126 nan 8.230 nan 0.000 0.435 353 V N -0.224 119.708 119.914 0.029 0.000 2.261 353 V HA -0.342 3.779 4.120 0.000 0.000 0.246 353 V C 2.468 178.580 176.094 0.029 0.000 1.047 353 V CA 1.986 64.318 62.300 0.054 0.000 1.015 353 V CB -0.575 31.248 31.823 0.001 0.000 0.642 353 V HN 0.434 nan 8.190 nan 0.000 0.446 354 K N 0.255 120.649 120.400 -0.010 0.000 2.052 354 K HA -0.325 3.995 4.320 0.000 0.000 0.215 354 K C 2.322 178.905 176.600 -0.029 0.000 1.053 354 K CA 2.399 58.675 56.287 -0.019 0.000 0.934 354 K CB -0.255 32.227 32.500 -0.030 0.000 0.717 354 K HN 0.360 nan 8.250 nan 0.000 0.450 355 K N -0.637 119.712 120.400 -0.085 0.000 1.991 355 K HA -0.192 4.128 4.320 0.000 0.000 0.212 355 K C 2.223 178.771 176.600 -0.087 0.000 1.049 355 K CA 1.959 58.161 56.287 -0.141 0.000 0.932 355 K CB -0.250 32.084 32.500 -0.278 0.000 0.717 355 K HN 0.176 nan 8.250 nan 0.000 0.441 356 Y N 1.285 121.585 120.300 0.001 0.000 2.274 356 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 356 Y C 2.196 178.101 175.900 0.007 0.000 1.145 356 Y CA 1.144 59.252 58.100 0.013 0.000 1.203 356 Y CB -0.195 38.279 38.460 0.023 0.000 0.984 356 Y HN 0.061 nan 8.280 nan 0.000 0.533 357 K N -0.284 120.198 120.400 0.137 0.000 2.063 357 K HA -0.170 4.150 4.320 0.000 0.000 0.208 357 K C 2.154 178.788 176.600 0.055 0.000 1.048 357 K CA 1.706 58.034 56.287 0.068 0.000 0.928 357 K CB -0.294 32.225 32.500 0.031 0.000 0.713 357 K HN 0.222 nan 8.250 nan 0.000 0.442 358 S N 0.950 116.675 115.700 0.042 0.000 2.419 358 S HA -0.084 4.386 4.470 0.000 0.000 0.233 358 S C 1.732 176.359 174.600 0.045 0.000 1.016 358 S CA 1.240 59.457 58.200 0.029 0.000 0.974 358 S CB -0.049 63.155 63.200 0.007 0.000 0.786 358 S HN 0.295 nan 8.310 nan 0.000 0.492 359 M N 0.221 119.865 119.600 0.072 0.000 2.465 359 M HA 0.214 4.694 4.480 0.000 0.000 0.249 359 M C -0.202 176.154 176.300 0.093 0.000 1.130 359 M CA 0.263 55.611 55.300 0.080 0.000 1.067 359 M CB 0.001 32.665 32.600 0.107 0.000 1.394 359 M HN -0.045 nan 8.290 nan 0.000 0.483 360 K N 1.580 122.040 120.400 0.101 0.000 3.239 360 K HA -0.144 4.176 4.320 0.000 0.000 0.270 360 K C -0.634 176.044 176.600 0.129 0.000 1.049 360 K CA -0.151 56.197 56.287 0.102 0.000 0.769 360 K CB -1.890 30.672 32.500 0.104 0.000 1.305 360 K HN 0.213 nan 8.250 nan 0.000 0.469 361 L N 1.872 123.179 121.223 0.140 0.000 2.628 361 L HA -0.017 4.323 4.340 0.000 0.000 0.274 361 L C 0.445 177.436 176.870 0.203 0.000 1.209 361 L CA 1.032 55.958 54.840 0.142 0.000 0.930 361 L CB 0.298 42.400 42.059 0.072 0.000 1.183 361 L HN 0.164 nan 8.230 nan 0.000 0.492 362 E N 3.690 124.009 120.200 0.198 0.000 2.283 362 E HA 0.149 4.499 4.350 0.000 0.000 0.267 362 E C 0.520 177.207 176.600 0.145 0.000 1.045 362 E CA -0.494 56.043 56.400 0.228 0.000 0.884 362 E CB 1.255 31.123 29.700 0.280 0.000 1.106 362 E HN 0.582 nan 8.360 nan 0.000 0.408 363 K N 1.195 121.670 120.400 0.126 0.000 2.026 363 K HA -0.232 4.088 4.320 0.000 0.000 0.208 363 K C 1.348 177.879 176.600 -0.116 0.000 1.048 363 K CA 1.634 57.880 56.287 -0.069 0.000 0.929 363 K CB 0.107 32.620 32.500 0.022 0.000 0.713 363 K HN 0.377 nan 8.250 nan 0.000 0.439 364 E N 0.728 120.863 120.200 -0.108 0.000 2.147 364 E HA -0.218 4.132 4.350 0.000 0.000 0.199 364 E C 1.685 178.076 176.600 -0.348 0.000 1.005 364 E CA 1.837 58.074 56.400 -0.271 0.000 0.810 364 E CB 0.003 29.393 29.700 -0.516 0.000 0.736 364 E HN 0.452 nan 8.360 nan 0.000 0.460 365 E N -0.712 119.332 120.200 -0.260 0.000 2.112 365 E HA -0.097 4.253 4.350 0.000 0.000 0.190 365 E C 1.744 178.281 176.600 -0.104 0.000 0.979 365 E CA 0.492 56.801 56.400 -0.153 0.000 0.814 365 E CB -0.190 29.489 29.700 -0.035 0.000 0.762 365 E HN 0.220 nan 8.360 nan 0.000 0.460 366 F N 2.524 122.282 119.950 -0.320 0.000 2.046 366 F HA -0.247 4.280 4.527 0.000 0.000 0.297 366 F C 2.223 177.847 175.800 -0.294 0.000 1.123 366 F CA 1.713 59.464 58.000 -0.414 0.000 1.199 366 F CB -0.890 37.610 39.000 -0.834 0.000 0.972 366 F HN -0.093 nan 8.300 nan 0.000 0.474 367 V N -1.445 118.083 119.914 -0.644 0.000 2.392 367 V HA -0.266 3.854 4.120 0.000 0.000 0.249 367 V C 1.992 177.925 176.094 -0.269 0.000 1.059 367 V CA 2.516 64.446 62.300 -0.616 0.000 1.051 367 V CB -2.009 29.623 31.823 -0.319 0.000 0.658 367 V HN 0.498 nan 8.190 nan 0.000 0.455 368 T N 0.306 114.750 114.554 -0.182 0.000 2.942 368 T HA 0.158 4.508 4.350 0.000 0.000 0.265 368 T C 1.936 176.608 174.700 -0.047 0.000 1.062 368 T CA 1.352 63.408 62.100 -0.074 0.000 1.139 368 T CB -0.214 68.617 68.868 -0.063 0.000 0.883 368 T HN 0.368 nan 8.240 nan 0.000 0.468 369 L N 0.518 121.692 121.223 -0.083 0.000 2.056 369 L HA -0.072 4.268 4.340 0.000 0.000 0.207 369 L C 2.716 179.566 176.870 -0.034 0.000 1.078 369 L CA 1.378 56.200 54.840 -0.029 0.000 0.749 369 L CB -0.337 41.718 42.059 -0.006 0.000 0.901 369 L HN 0.231 nan 8.230 nan 0.000 0.433 370 K N -0.189 120.124 120.400 -0.145 0.000 2.032 370 K HA -0.204 4.116 4.320 0.000 0.000 0.209 370 K C 2.155 178.847 176.600 0.152 0.000 1.048 370 K CA 1.529 57.752 56.287 -0.106 0.000 0.927 370 K CB -0.262 31.977 32.500 -0.435 0.000 0.712 370 K HN 0.293 nan 8.250 nan 0.000 0.441 371 A N 1.470 124.415 122.820 0.209 0.000 1.908 371 A HA -0.186 4.134 4.320 0.000 0.000 0.218 371 A C 2.114 179.750 177.584 0.087 0.000 1.181 371 A CA 1.478 53.617 52.037 0.169 0.000 0.627 371 A CB -0.624 18.411 19.000 0.058 0.000 0.818 371 A HN 0.215 nan 8.150 nan 0.000 0.445 372 I N -0.526 120.082 120.570 0.064 0.000 2.252 372 I HA -0.243 3.927 4.170 0.000 0.000 0.245 372 I C 2.989 179.140 176.117 0.057 0.000 1.102 372 I CA 0.919 62.250 61.300 0.052 0.000 1.385 372 I CB -0.390 37.634 38.000 0.039 0.000 1.064 372 I HN 0.367 nan 8.210 nan 0.000 0.414 373 A N 0.854 123.712 122.820 0.062 0.000 1.908 373 A HA -0.247 4.073 4.320 0.000 0.000 0.218 373 A C 2.257 179.889 177.584 0.081 0.000 1.181 373 A CA 1.671 53.745 52.037 0.061 0.000 0.627 373 A CB -0.846 18.186 19.000 0.054 0.000 0.818 373 A HN 0.377 nan 8.150 nan 0.000 0.445 374 L N -0.234 121.058 121.223 0.114 0.000 1.989 374 L HA -0.109 4.231 4.340 0.000 0.000 0.211 374 L C 2.723 179.670 176.870 0.128 0.000 1.071 374 L CA 2.468 57.392 54.840 0.139 0.000 0.749 374 L CB -0.877 41.271 42.059 0.149 0.000 0.890 374 L HN 0.344 nan 8.230 nan 0.000 0.431 375 A N -0.841 122.042 122.820 0.105 0.000 1.930 375 A HA -0.210 4.110 4.320 0.000 0.000 0.217 375 A C 1.942 179.570 177.584 0.072 0.000 1.175 375 A CA 1.706 53.802 52.037 0.098 0.000 0.627 375 A CB -0.783 18.263 19.000 0.076 0.000 0.815 375 A HN 0.588 nan 8.150 nan 0.000 0.443 376 N N -0.031 118.703 118.700 0.056 0.000 2.327 376 N HA 0.004 4.744 4.740 0.000 0.000 0.231 376 N C 1.092 176.624 175.510 0.036 0.000 1.130 376 N CA 0.751 53.822 53.050 0.035 0.000 0.845 376 N CB -0.240 38.256 38.487 0.016 0.000 1.073 376 N HN 0.376 nan 8.380 nan 0.000 0.496 377 S N -0.931 114.803 115.700 0.056 0.000 2.607 377 S HA -0.019 4.451 4.470 0.000 0.000 0.224 377 S C 0.130 174.755 174.600 0.041 0.000 0.969 377 S CA -0.020 58.214 58.200 0.058 0.000 0.927 377 S CB -0.106 63.150 63.200 0.093 0.000 0.772 377 S HN 0.270 nan 8.310 nan 0.000 0.533 378 D N 1.341 121.758 120.400 0.028 0.000 2.751 378 D HA -0.143 4.497 4.640 0.000 0.000 0.233 378 D C -0.083 176.212 176.300 -0.009 0.000 1.149 378 D CA 1.008 55.011 54.000 0.005 0.000 0.682 378 D CB -1.787 39.011 40.800 -0.003 0.000 1.068 378 D HN 0.547 nan 8.370 nan 0.000 0.429 379 S N -0.915 114.789 115.700 0.007 0.000 2.563 379 S HA 0.136 4.606 4.470 0.000 0.000 0.284 379 S C 1.679 176.214 174.600 -0.109 0.000 1.331 379 S CA -0.039 58.148 58.200 -0.022 0.000 1.047 379 S CB 0.578 63.809 63.200 0.051 0.000 0.859 379 S HN 0.217 nan 8.310 nan 0.000 0.514 380 M N 3.419 122.836 119.600 -0.306 0.000 2.495 380 M HA 0.169 4.649 4.480 0.000 0.000 0.237 380 M C 0.200 176.303 176.300 -0.328 0.000 1.131 380 M CA 0.350 55.433 55.300 -0.362 0.000 1.032 380 M CB -0.018 32.295 32.600 -0.478 0.000 1.513 380 M HN 0.544 nan 8.290 nan 0.000 0.488 381 H N 0.322 119.402 119.070 0.016 0.000 2.486 381 H HA 0.358 4.914 4.556 0.000 0.000 0.284 381 H C 0.014 175.344 175.328 0.004 0.000 1.103 381 H CA -0.396 55.658 56.048 0.011 0.000 1.089 381 H CB 0.575 30.346 29.762 0.015 0.000 1.603 381 H HN 0.159 nan 8.280 nan 0.000 0.557 382 I N 1.610 122.225 120.570 0.075 0.000 2.471 382 I HA -0.022 4.148 4.170 0.000 0.000 0.286 382 I C 1.477 177.611 176.117 0.028 0.000 1.079 382 I CA 0.343 61.668 61.300 0.042 0.000 1.398 382 I CB 1.070 39.081 38.000 0.019 0.000 1.403 382 I HN 0.243 nan 8.210 nan 0.000 0.530 383 E N 3.109 123.318 120.200 0.014 0.000 2.016 383 E HA -0.147 4.203 4.350 0.000 0.000 0.190 383 E C 0.105 176.702 176.600 -0.005 0.000 0.985 383 E CA 1.039 57.441 56.400 0.003 0.000 0.802 383 E CB 0.221 29.915 29.700 -0.011 0.000 0.762 383 E HN 0.504 nan 8.360 nan 0.000 0.448 384 D N 0.142 120.533 120.400 -0.014 0.000 2.473 384 D HA 0.098 4.738 4.640 0.000 0.000 0.226 384 D C 0.496 176.789 176.300 -0.012 0.000 1.089 384 D CA -0.136 53.854 54.000 -0.017 0.000 0.883 384 D CB 1.544 42.327 40.800 -0.029 0.000 1.029 384 D HN -0.172 nan 8.370 nan 0.000 0.517 385 V N 3.532 123.442 119.914 -0.006 0.000 2.346 385 V HA -0.120 4.000 4.120 0.000 0.000 0.244 385 V C 2.345 178.439 176.094 -0.001 0.000 1.037 385 V CA 1.144 63.443 62.300 -0.002 0.000 1.029 385 V CB -0.338 31.484 31.823 -0.000 0.000 0.663 385 V HN 0.560 nan 8.190 nan 0.000 0.454 386 E N 0.144 120.342 120.200 -0.003 0.000 2.114 386 E HA -0.305 4.045 4.350 0.000 0.000 0.199 386 E C 2.225 178.824 176.600 -0.003 0.000 1.008 386 E CA 1.742 58.141 56.400 -0.002 0.000 0.810 386 E CB -0.233 29.464 29.700 -0.004 0.000 0.739 386 E HN 0.594 nan 8.360 nan 0.000 0.456 387 A N 0.021 122.835 122.820 -0.010 0.000 1.872 387 A HA -0.105 4.215 4.320 0.000 0.000 0.214 387 A C 2.387 179.967 177.584 -0.007 0.000 1.187 387 A CA 1.120 53.148 52.037 -0.014 0.000 0.614 387 A CB -0.488 18.495 19.000 -0.029 0.000 0.826 387 A HN 0.187 nan 8.150 nan 0.000 0.442 388 V N 0.138 120.049 119.914 -0.005 0.000 2.407 388 V HA -0.270 3.850 4.120 0.000 0.000 0.248 388 V C 2.760 178.866 176.094 0.020 0.000 1.055 388 V CA 2.380 64.686 62.300 0.009 0.000 1.049 388 V CB -0.647 31.183 31.823 0.012 0.000 0.662 388 V HN 0.739 nan 8.190 nan 0.000 0.455 389 Q N 0.740 120.549 119.800 0.015 0.000 2.079 389 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 389 Q C 2.113 178.128 176.000 0.026 0.000 0.974 389 Q CA 2.001 57.816 55.803 0.021 0.000 0.840 389 Q CB -0.358 28.389 28.738 0.016 0.000 0.898 389 Q HN 0.514 nan 8.270 nan 0.000 0.430 390 K N -0.472 119.939 120.400 0.017 0.000 2.063 390 K HA -0.149 4.172 4.320 0.000 0.000 0.208 390 K C 1.843 178.457 176.600 0.024 0.000 1.048 390 K CA 1.334 57.632 56.287 0.017 0.000 0.928 390 K CB -0.531 31.973 32.500 0.006 0.000 0.713 390 K HN 0.310 nan 8.250 nan 0.000 0.442 391 L N 1.294 122.532 121.223 0.024 0.000 2.046 391 L HA -0.201 4.139 4.340 0.000 0.000 0.208 391 L C 1.926 178.824 176.870 0.046 0.000 1.077 391 L CA 1.742 56.602 54.840 0.032 0.000 0.747 391 L CB -0.637 41.447 42.059 0.042 0.000 0.896 391 L HN 0.287 nan 8.230 nan 0.000 0.432 392 Q N -0.445 119.386 119.800 0.051 0.000 2.077 392 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 392 Q C 1.880 177.939 176.000 0.098 0.000 0.989 392 Q CA 2.057 57.897 55.803 0.062 0.000 0.853 392 Q CB -0.286 28.479 28.738 0.045 0.000 0.907 392 Q HN 0.587 nan 8.270 nan 0.000 0.418 393 D N -0.162 120.292 120.400 0.090 0.000 2.097 393 D HA -0.131 4.509 4.640 0.000 0.000 0.195 393 D C 2.036 178.383 176.300 0.077 0.000 0.989 393 D CA 0.993 55.058 54.000 0.109 0.000 0.827 393 D CB -0.366 40.474 40.800 0.066 0.000 0.966 393 D HN 0.067 nan 8.370 nan 0.000 0.456 394 V N 1.259 121.201 119.914 0.048 0.000 2.252 394 V HA -0.249 3.871 4.120 0.000 0.000 0.249 394 V C 2.685 178.804 176.094 0.040 0.000 1.056 394 V CA 1.402 63.718 62.300 0.028 0.000 1.022 394 V CB -0.591 31.239 31.823 0.012 0.000 0.641 394 V HN 0.173 nan 8.190 nan 0.000 0.445 395 L N -0.862 120.395 121.223 0.057 0.000 2.093 395 L HA -0.187 4.153 4.340 0.000 0.000 0.208 395 L C 2.533 179.477 176.870 0.124 0.000 1.085 395 L CA 1.933 56.814 54.840 0.068 0.000 0.755 395 L CB -0.850 41.242 42.059 0.055 0.000 0.904 395 L HN 0.494 nan 8.230 nan 0.000 0.435 396 H N 0.246 119.331 119.070 0.024 0.000 2.321 396 H HA -0.237 4.320 4.556 0.000 0.000 0.300 396 H C 2.273 177.622 175.328 0.035 0.000 1.087 396 H CA 1.768 57.834 56.048 0.030 0.000 1.319 396 H CB 0.310 30.088 29.762 0.026 0.000 1.379 396 H HN 0.397 nan 8.280 nan 0.000 0.501 397 E N 0.520 120.683 120.200 -0.063 0.000 2.097 397 E HA -0.217 4.133 4.350 0.000 0.000 0.196 397 E C 2.324 178.911 176.600 -0.022 0.000 1.000 397 E CA 1.191 57.524 56.400 -0.112 0.000 0.804 397 E CB -0.204 29.460 29.700 -0.060 0.000 0.740 397 E HN 0.554 nan 8.360 nan 0.000 0.454 398 A N 1.096 123.934 122.820 0.030 0.000 1.865 398 A HA -0.204 4.116 4.320 0.000 0.000 0.217 398 A C 2.200 179.845 177.584 0.101 0.000 1.191 398 A CA 1.612 53.687 52.037 0.063 0.000 0.623 398 A CB -0.910 18.124 19.000 0.058 0.000 0.826 398 A HN 0.418 nan 8.150 nan 0.000 0.444 399 L N -0.300 120.987 121.223 0.108 0.000 2.012 399 L HA -0.241 4.099 4.340 0.000 0.000 0.210 399 L C 2.527 179.492 176.870 0.160 0.000 1.073 399 L CA 2.712 57.641 54.840 0.147 0.000 0.748 399 L CB -0.791 41.368 42.059 0.167 0.000 0.891 399 L HN 0.590 nan 8.230 nan 0.000 0.431 400 Q N -1.326 118.523 119.800 0.082 0.000 2.124 400 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 400 Q C 1.773 177.791 176.000 0.032 0.000 0.977 400 Q CA 1.814 57.633 55.803 0.027 0.000 0.850 400 Q CB -0.009 28.661 28.738 -0.113 0.000 0.901 400 Q HN 0.582 nan 8.270 nan 0.000 0.429 401 D N -1.069 119.354 120.400 0.039 0.000 2.162 401 D HA -0.139 4.501 4.640 0.000 0.000 0.203 401 D C 1.507 177.836 176.300 0.049 0.000 0.967 401 D CA 0.679 54.697 54.000 0.030 0.000 0.840 401 D CB -0.110 40.708 40.800 0.030 0.000 0.972 401 D HN 0.283 nan 8.370 nan 0.000 0.482 402 Y N 1.724 122.018 120.300 -0.010 0.000 2.089 402 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 402 Y C 2.015 177.920 175.900 0.008 0.000 1.139 402 Y CA 1.742 59.829 58.100 -0.022 0.000 1.123 402 Y CB -0.119 38.355 38.460 0.025 0.000 0.980 402 Y HN -0.109 nan 8.280 nan 0.000 0.493 403 E N 0.464 120.735 120.200 0.118 0.000 2.209 403 E HA -0.212 4.138 4.350 0.000 0.000 0.196 403 E C 2.323 178.911 176.600 -0.020 0.000 0.993 403 E CA 0.979 57.415 56.400 0.060 0.000 0.819 403 E CB -0.603 29.175 29.700 0.130 0.000 0.745 403 E HN 0.618 nan 8.360 nan 0.000 0.477 404 A N 1.037 123.835 122.820 -0.036 0.000 1.858 404 A HA -0.074 4.246 4.320 0.000 0.000 0.216 404 A C 2.482 180.005 177.584 -0.103 0.000 1.190 404 A CA 1.972 53.979 52.037 -0.050 0.000 0.617 404 A CB -0.968 18.009 19.000 -0.038 0.000 0.827 404 A HN 0.345 nan 8.150 nan 0.000 0.443 405 G N -1.889 106.809 108.800 -0.170 0.000 2.494 405 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 405 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 405 G C 1.558 176.282 174.900 -0.293 0.000 1.140 405 G CA 1.157 46.132 45.100 -0.209 0.000 0.801 405 G HN 0.530 nan 8.290 nan 0.000 0.536 406 Q N -0.370 119.170 119.800 -0.434 0.000 2.391 406 Q HA 0.108 4.448 4.340 0.000 0.000 0.211 406 Q C 0.555 176.252 176.000 -0.505 0.000 0.908 406 Q CA 0.466 55.950 55.803 -0.533 0.000 0.920 406 Q CB 0.228 28.413 28.738 -0.923 0.000 1.056 406 Q HN 0.481 nan 8.270 nan 0.000 0.523 407 H N 0.086 119.023 119.070 -0.221 0.000 2.471 407 H HA 0.245 4.801 4.556 0.000 0.000 0.234 407 H C 0.379 175.664 175.328 -0.072 0.000 1.388 407 H CA -0.107 55.878 56.048 -0.106 0.000 1.198 407 H CB 0.398 30.126 29.762 -0.056 0.000 1.714 407 H HN 0.284 nan 8.280 nan 0.000 0.536 408 M N 0.374 119.953 119.600 -0.034 0.000 2.149 408 M HA -0.185 4.295 4.480 0.000 0.000 0.261 408 M C 2.470 178.776 176.300 0.010 0.000 1.064 408 M CA 1.680 56.969 55.300 -0.019 0.000 1.102 408 M CB -0.052 32.522 32.600 -0.044 0.000 1.369 408 M HN 0.370 nan 8.290 nan 0.000 0.408 409 E N 0.378 120.588 120.200 0.016 0.000 2.209 409 E HA -0.215 4.135 4.350 0.000 0.000 0.196 409 E C -0.066 176.562 176.600 0.047 0.000 0.993 409 E CA 1.447 57.864 56.400 0.029 0.000 0.819 409 E CB -0.441 29.278 29.700 0.032 0.000 0.745 409 E HN 0.349 nan 8.360 nan 0.000 0.477 410 D N 1.037 121.481 120.400 0.073 0.000 2.454 410 D HA 0.192 4.833 4.640 0.000 0.000 0.247 410 D C -1.937 174.393 176.300 0.050 0.000 1.129 410 D CA -2.572 51.463 54.000 0.060 0.000 0.877 410 D CB 1.744 42.584 40.800 0.067 0.000 1.082 410 D HN -0.135 nan 8.370 nan 0.000 0.537 411 P HA 0.044 nan 4.420 nan 0.000 0.241 411 P C 0.345 177.664 177.300 0.031 0.000 1.191 411 P CA 0.228 63.345 63.100 0.028 0.000 0.771 411 P CB 0.436 32.147 31.700 0.019 0.000 0.929 412 R N -0.346 120.173 120.500 0.031 0.000 2.696 412 R HA 0.282 4.622 4.340 0.000 0.000 0.355 412 R C 1.911 178.230 176.300 0.032 0.000 1.138 412 R CA -0.289 55.831 56.100 0.033 0.000 1.059 412 R CB 0.068 30.384 30.300 0.026 0.000 1.380 412 R HN 0.041 nan 8.270 nan 0.000 0.578 413 R N 1.192 121.711 120.500 0.030 0.000 2.066 413 R HA -0.058 4.283 4.340 0.000 0.000 0.232 413 R C 1.992 178.314 176.300 0.036 0.000 1.131 413 R CA 1.660 57.768 56.100 0.013 0.000 0.955 413 R CB -0.079 30.198 30.300 -0.039 0.000 0.851 413 R HN 0.264 nan 8.270 nan 0.000 0.432 414 A N 0.306 123.164 122.820 0.063 0.000 1.917 414 A HA -0.130 4.190 4.320 0.000 0.000 0.219 414 A C 2.338 179.974 177.584 0.088 0.000 1.182 414 A CA 1.904 53.999 52.037 0.097 0.000 0.633 414 A CB -1.390 17.691 19.000 0.134 0.000 0.819 414 A HN 0.597 nan 8.150 nan 0.000 0.448 415 G N -0.530 108.314 108.800 0.073 0.000 2.440 415 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 415 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 415 G C 1.667 176.589 174.900 0.036 0.000 1.154 415 G CA 1.145 46.276 45.100 0.051 0.000 0.767 415 G HN 0.590 nan 8.290 nan 0.000 0.552 416 K N -0.613 119.808 120.400 0.035 0.000 2.097 416 K HA 0.009 4.330 4.320 0.000 0.000 0.206 416 K C 2.646 179.273 176.600 0.044 0.000 1.049 416 K CA 1.017 57.320 56.287 0.027 0.000 0.933 416 K CB -0.163 32.351 32.500 0.022 0.000 0.717 416 K HN 0.202 nan 8.250 nan 0.000 0.442 417 M N 0.571 120.214 119.600 0.072 0.000 2.064 417 M HA -0.109 4.371 4.480 0.000 0.000 0.260 417 M C 2.241 178.603 176.300 0.103 0.000 1.073 417 M CA 1.551 56.924 55.300 0.121 0.000 1.124 417 M CB -0.812 31.858 32.600 0.117 0.000 1.326 417 M HN 0.142 nan 8.290 nan 0.000 0.410 418 L N -0.624 120.636 121.223 0.062 0.000 2.127 418 L HA -0.220 4.120 4.340 0.000 0.000 0.211 418 L C 2.437 179.316 176.870 0.016 0.000 1.089 418 L CA 1.029 55.884 54.840 0.025 0.000 0.757 418 L CB -0.551 41.494 42.059 -0.022 0.000 0.899 418 L HN 0.327 nan 8.230 nan 0.000 0.434 419 M N -0.717 118.890 119.600 0.013 0.000 2.549 419 M HA -0.117 4.363 4.480 0.000 0.000 0.260 419 M C 2.167 178.453 176.300 -0.023 0.000 1.076 419 M CA 1.602 56.898 55.300 -0.007 0.000 1.090 419 M CB -0.286 32.308 32.600 -0.010 0.000 1.418 419 M HN 0.402 nan 8.290 nan 0.000 0.486 420 T N -1.957 112.588 114.554 -0.015 0.000 3.043 420 T HA 0.031 4.381 4.350 0.000 0.000 0.263 420 T C 1.649 176.342 174.700 -0.010 0.000 1.094 420 T CA 0.383 62.441 62.100 -0.069 0.000 1.127 420 T CB -0.418 68.356 68.868 -0.156 0.000 0.905 420 T HN 0.340 nan 8.240 nan 0.000 0.490 421 L N 1.228 122.469 121.223 0.031 0.000 2.043 421 L HA -0.048 4.292 4.340 0.000 0.000 0.212 421 L C -0.296 176.580 176.870 0.010 0.000 1.075 421 L CA 1.685 56.546 54.840 0.036 0.000 0.752 421 L CB -1.716 40.358 42.059 0.025 0.000 0.891 421 L HN 0.273 nan 8.230 nan 0.000 0.432 422 P HA -0.196 nan 4.420 nan 0.000 0.215 422 P C 1.756 179.045 177.300 -0.019 0.000 1.153 422 P CA 1.113 64.205 63.100 -0.014 0.000 0.853 422 P CB 0.018 31.706 31.700 -0.020 0.000 0.788 423 L N -1.136 120.069 121.223 -0.029 0.000 2.201 423 L HA -0.083 4.257 4.340 0.000 0.000 0.212 423 L C 2.087 178.945 176.870 -0.020 0.000 1.105 423 L CA 1.459 56.278 54.840 -0.035 0.000 0.775 423 L CB -1.534 40.488 42.059 -0.063 0.000 0.913 423 L HN -0.128 nan 8.230 nan 0.000 0.440 424 L N -0.490 120.733 121.223 0.001 0.000 2.046 424 L HA -0.189 4.151 4.340 0.000 0.000 0.208 424 L C 2.724 179.590 176.870 -0.006 0.000 1.077 424 L CA 1.769 56.621 54.840 0.020 0.000 0.747 424 L CB -0.727 41.368 42.059 0.060 0.000 0.896 424 L HN 0.274 nan 8.230 nan 0.000 0.432 425 R N -0.334 120.160 120.500 -0.010 0.000 2.070 425 R HA -0.217 4.123 4.340 0.000 0.000 0.233 425 R C 2.403 178.686 176.300 -0.029 0.000 1.137 425 R CA 2.181 58.268 56.100 -0.022 0.000 0.945 425 R CB -0.779 29.512 30.300 -0.015 0.000 0.845 425 R HN 0.646 nan 8.270 nan 0.000 0.430 426 Q N -0.681 119.104 119.800 -0.024 0.000 2.014 426 Q HA -0.187 4.154 4.340 0.000 0.000 0.207 426 Q C 1.595 177.579 176.000 -0.026 0.000 0.993 426 Q CA 2.791 58.580 55.803 -0.024 0.000 0.850 426 Q CB -0.351 28.374 28.738 -0.023 0.000 0.916 426 Q HN 0.448 nan 8.270 nan 0.000 0.417 427 T N 0.366 114.905 114.554 -0.025 0.000 2.684 427 T HA -0.204 4.146 4.350 0.000 0.000 0.267 427 T C 1.975 176.655 174.700 -0.033 0.000 1.036 427 T CA 1.501 63.587 62.100 -0.023 0.000 1.148 427 T CB -0.557 68.301 68.868 -0.016 0.000 0.863 427 T HN 0.448 nan 8.240 nan 0.000 0.436 428 S N 0.736 116.404 115.700 -0.054 0.000 2.359 428 S HA -0.196 4.274 4.470 0.000 0.000 0.224 428 S C 2.198 176.737 174.600 -0.101 0.000 1.035 428 S CA 2.106 60.243 58.200 -0.105 0.000 1.018 428 S CB -0.994 62.124 63.200 -0.136 0.000 0.876 428 S HN 0.526 nan 8.310 nan 0.000 0.448 429 T N 2.020 116.533 114.554 -0.067 0.000 2.635 429 T HA -0.127 4.223 4.350 0.000 0.000 0.267 429 T C 1.842 176.531 174.700 -0.018 0.000 1.040 429 T CA 1.843 63.915 62.100 -0.047 0.000 1.156 429 T CB -0.415 68.434 68.868 -0.031 0.000 0.863 429 T HN 0.490 nan 8.240 nan 0.000 0.430 430 K N 0.813 121.210 120.400 -0.006 0.000 2.074 430 K HA -0.100 4.220 4.320 0.000 0.000 0.209 430 K C 2.599 179.241 176.600 0.069 0.000 1.048 430 K CA 1.326 57.627 56.287 0.023 0.000 0.926 430 K CB -0.348 32.153 32.500 0.002 0.000 0.713 430 K HN 0.317 nan 8.250 nan 0.000 0.444 431 A N 0.728 123.574 122.820 0.043 0.000 1.877 431 A HA -0.148 4.172 4.320 0.000 0.000 0.216 431 A C 2.351 180.021 177.584 0.143 0.000 1.186 431 A CA 1.709 53.795 52.037 0.083 0.000 0.620 431 A CB -0.736 18.261 19.000 -0.005 0.000 0.822 431 A HN 0.090 nan 8.150 nan 0.000 0.443 432 V N -0.411 119.537 119.914 0.057 0.000 2.295 432 V HA -0.332 3.788 4.120 0.000 0.000 0.246 432 V C 2.681 178.951 176.094 0.293 0.000 1.049 432 V CA 2.387 64.777 62.300 0.150 0.000 1.024 432 V CB -1.002 30.822 31.823 0.001 0.000 0.648 432 V HN 0.634 nan 8.190 nan 0.000 0.447 433 Q N -0.696 119.199 119.800 0.158 0.000 2.030 433 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 433 Q C 2.333 178.506 176.000 0.289 0.000 0.986 433 Q CA 2.252 58.159 55.803 0.173 0.000 0.843 433 Q CB -0.363 28.432 28.738 0.094 0.000 0.904 433 Q HN 0.778 nan 8.270 nan 0.000 0.420 434 H N -0.608 118.561 119.070 0.164 0.000 2.390 434 H HA -0.208 4.348 4.556 0.000 0.000 0.298 434 H C 1.576 177.016 175.328 0.187 0.000 1.106 434 H CA 1.942 58.076 56.048 0.142 0.000 1.297 434 H CB -0.387 29.440 29.762 0.109 0.000 1.375 434 H HN 0.347 nan 8.280 nan 0.000 0.509 435 F N -0.327 119.687 119.950 0.105 0.000 2.102 435 F HA -0.221 4.306 4.527 0.000 0.000 0.298 435 F C 1.690 177.515 175.800 0.043 0.000 1.105 435 F CA 1.401 59.424 58.000 0.038 0.000 1.239 435 F CB -0.674 38.419 39.000 0.155 0.000 0.991 435 F HN 0.135 nan 8.300 nan 0.000 0.474 436 Y N 0.756 121.160 120.300 0.174 0.000 2.352 436 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 436 Y C 2.299 178.164 175.900 -0.058 0.000 1.136 436 Y CA 1.224 59.360 58.100 0.061 0.000 1.227 436 Y CB -1.076 37.491 38.460 0.178 0.000 0.991 436 Y HN 0.139 nan 8.280 nan 0.000 0.545 437 N N 0.349 119.110 118.700 0.102 0.000 2.244 437 N HA -0.109 4.631 4.740 0.000 0.000 0.183 437 N C 1.590 177.043 175.510 -0.094 0.000 1.016 437 N CA 1.744 54.807 53.050 0.022 0.000 0.866 437 N CB -0.204 38.324 38.487 0.069 0.000 0.980 437 N HN 0.554 nan 8.380 nan 0.000 0.430 438 I N -2.795 117.638 120.570 -0.229 0.000 3.854 438 I HA 0.220 4.390 4.170 0.000 0.000 0.312 438 I C 1.681 177.608 176.117 -0.317 0.000 1.273 438 I CA 0.369 61.504 61.300 -0.275 0.000 1.298 438 I CB 0.111 37.895 38.000 -0.360 0.000 1.071 438 I HN -0.286 nan 8.210 nan 0.000 0.428 439 K N 1.695 121.836 120.400 -0.431 0.000 2.001 439 K HA 0.114 4.434 4.320 0.000 0.000 0.208 439 K C 1.802 178.267 176.600 -0.226 0.000 1.048 439 K CA 1.482 57.522 56.287 -0.411 0.000 0.932 439 K CB -0.418 31.743 32.500 -0.565 0.000 0.715 439 K HN 0.415 nan 8.250 nan 0.000 0.437 440 L N 0.775 121.903 121.223 -0.158 0.000 2.711 440 L HA -0.023 4.317 4.340 0.000 0.000 0.242 440 L C 1.569 178.395 176.870 -0.073 0.000 1.153 440 L CA 0.413 55.203 54.840 -0.083 0.000 0.898 440 L CB -0.125 41.917 42.059 -0.028 0.000 1.044 440 L HN 0.189 nan 8.230 nan 0.000 0.437 441 E N 0.029 120.169 120.200 -0.101 0.000 2.526 441 E HA 0.094 4.444 4.350 0.000 0.000 0.208 441 E C 1.313 177.856 176.600 -0.094 0.000 0.997 441 E CA 0.185 56.535 56.400 -0.083 0.000 0.961 441 E CB 0.511 30.162 29.700 -0.082 0.000 1.030 441 E HN 0.335 nan 8.360 nan 0.000 0.483 442 G N 1.360 110.092 108.800 -0.113 0.000 2.449 442 G HA2 -0.401 3.559 3.960 0.000 0.000 0.304 442 G HA3 -0.401 3.559 3.960 0.000 0.000 0.304 442 G C 0.861 175.693 174.900 -0.112 0.000 0.962 442 G CA 1.094 46.128 45.100 -0.109 0.000 0.943 442 G HN 0.434 nan 8.290 nan 0.000 0.514 443 K N -1.152 119.174 120.400 -0.124 0.000 2.356 443 K HA 0.556 4.876 4.320 0.000 0.000 0.195 443 K C 2.387 178.900 176.600 -0.144 0.000 1.037 443 K CA 1.282 57.489 56.287 -0.133 0.000 1.014 443 K CB 0.050 32.484 32.500 -0.109 0.000 0.815 443 K HN 0.566 nan 8.250 nan 0.000 0.507 444 V N 1.703 121.531 119.914 -0.144 0.000 2.307 444 V HA -0.165 3.955 4.120 0.000 0.000 0.245 444 V C -0.415 175.628 176.094 -0.085 0.000 1.045 444 V CA 2.030 64.250 62.300 -0.134 0.000 1.024 444 V CB -0.383 31.351 31.823 -0.148 0.000 0.651 444 V HN 0.423 nan 8.190 nan 0.000 0.449 445 P HA -0.198 nan 4.420 nan 0.000 0.215 445 P C 1.953 179.191 177.300 -0.104 0.000 1.153 445 P CA 1.759 64.816 63.100 -0.073 0.000 0.853 445 P CB -0.150 31.506 31.700 -0.073 0.000 0.788 446 M N -0.821 118.667 119.600 -0.187 0.000 2.163 446 M HA -0.257 4.223 4.480 0.000 0.000 0.258 446 M C 2.502 178.499 176.300 -0.506 0.000 1.071 446 M CA 2.419 57.483 55.300 -0.392 0.000 1.093 446 M CB -1.616 30.656 32.600 -0.548 0.000 1.285 446 M HN 0.090 nan 8.290 nan 0.000 0.420 447 H N 0.783 119.559 119.070 -0.490 0.000 2.400 447 H HA -0.194 4.362 4.556 0.000 0.000 0.295 447 H C 1.841 177.100 175.328 -0.115 0.000 1.118 447 H CA 2.300 58.172 56.048 -0.293 0.000 1.256 447 H CB 0.075 29.736 29.762 -0.168 0.000 1.365 447 H HN 0.318 nan 8.280 nan 0.000 0.502 448 K N -0.270 120.122 120.400 -0.014 0.000 2.025 448 K HA -0.122 4.198 4.320 0.000 0.000 0.207 448 K C 2.281 178.867 176.600 -0.024 0.000 1.049 448 K CA 1.238 57.517 56.287 -0.013 0.000 0.933 448 K CB -0.361 32.154 32.500 0.024 0.000 0.714 448 K HN 0.229 nan 8.250 nan 0.000 0.438 449 L N 1.011 122.234 121.223 0.000 0.000 1.989 449 L HA -0.189 4.151 4.340 0.000 0.000 0.211 449 L C 2.186 179.173 176.870 0.195 0.000 1.071 449 L CA 1.707 56.601 54.840 0.090 0.000 0.749 449 L CB -0.542 41.594 42.059 0.127 0.000 0.890 449 L HN -0.008 nan 8.230 nan 0.000 0.431 450 F N -0.698 119.207 119.950 -0.074 0.000 2.043 450 F HA -0.261 4.266 4.527 0.000 0.000 0.297 450 F C 2.415 178.144 175.800 -0.118 0.000 1.121 450 F CA 1.699 59.647 58.000 -0.087 0.000 1.199 450 F CB -1.589 37.356 39.000 -0.092 0.000 0.968 450 F HN 0.169 nan 8.300 nan 0.000 0.478 451 L N 0.477 121.708 121.223 0.014 0.000 2.042 451 L HA -0.200 4.140 4.340 0.000 0.000 0.210 451 L C 2.098 178.947 176.870 -0.034 0.000 1.076 451 L CA 1.789 56.579 54.840 -0.083 0.000 0.749 451 L CB -1.056 40.853 42.059 -0.250 0.000 0.893 451 L HN 0.207 nan 8.230 nan 0.000 0.432 452 E N -0.840 119.350 120.200 -0.017 0.000 2.049 452 E HA -0.251 4.099 4.350 0.000 0.000 0.198 452 E C 2.056 178.656 176.600 0.000 0.000 1.007 452 E CA 2.082 58.480 56.400 -0.003 0.000 0.809 452 E CB -0.237 29.468 29.700 0.008 0.000 0.749 452 E HN 0.556 nan 8.360 nan 0.000 0.450 453 M N -0.029 119.576 119.600 0.009 0.000 2.506 453 M HA 0.026 4.506 4.480 0.000 0.000 0.260 453 M C 1.859 178.145 176.300 -0.023 0.000 1.104 453 M CA 0.708 56.005 55.300 -0.005 0.000 1.112 453 M CB 0.041 32.639 32.600 -0.004 0.000 1.401 453 M HN 0.106 nan 8.290 nan 0.000 0.473 454 L N 0.870 122.077 121.223 -0.026 0.000 2.552 454 L HA -0.043 4.297 4.340 0.000 0.000 0.227 454 L C 0.672 177.528 176.870 -0.023 0.000 1.146 454 L CA 0.500 55.320 54.840 -0.035 0.000 0.858 454 L CB -0.258 41.779 42.059 -0.036 0.000 0.969 454 L HN 0.399 nan 8.230 nan 0.000 0.451 455 E N 0.000 120.190 120.200 -0.017 0.000 2.725 455 E HA 0.000 4.350 4.350 0.000 0.000 0.291 455 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 455 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440