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 1tfc_1_A 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 MLEAKV 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 0.000 177.106 177.300 -0.324 0.000 1.155 233 P CA 0.000 62.751 63.100 -0.582 0.000 0.800 233 P CB 0.000 31.214 31.700 -0.810 0.000 0.726 234 Y N -0.047 120.299 120.300 0.076 0.000 3.052 234 Y HA 0.345 4.893 4.550 -0.003 0.000 0.468 234 Y C 1.049 177.005 175.900 0.093 0.000 1.283 234 Y CA -0.456 57.698 58.100 0.091 0.000 1.807 234 Y CB -0.204 38.339 38.460 0.138 0.000 1.580 234 Y HN 0.024 nan 8.280 nan 0.000 0.782 235 N N 1.789 120.683 118.700 0.323 0.000 2.411 235 N HA -0.076 4.665 4.740 0.002 0.000 0.261 235 N C 0.420 176.008 175.510 0.130 0.000 1.248 235 N CA 0.125 53.290 53.050 0.192 0.000 0.885 235 N CB 0.699 39.303 38.487 0.194 0.000 1.062 235 N HN 0.511 nan 8.380 nan 0.000 0.471 236 K N 3.550 124.005 120.400 0.092 0.000 2.097 236 K HA -0.076 4.245 4.320 0.002 0.000 0.205 236 K C 1.734 178.385 176.600 0.084 0.000 1.050 236 K CA 0.886 57.216 56.287 0.071 0.000 0.938 236 K CB 0.212 32.738 32.500 0.043 0.000 0.718 236 K HN 0.593 nan 8.250 nan 0.000 0.442 237 I N 1.104 121.718 120.570 0.074 0.000 2.202 237 I HA -0.200 3.971 4.170 0.002 0.000 0.242 237 I C 2.433 178.608 176.117 0.097 0.000 1.091 237 I CA 1.128 62.474 61.300 0.076 0.000 1.368 237 I CB -0.846 37.183 38.000 0.048 0.000 1.058 237 I HN -0.105 nan 8.210 nan 0.000 0.410 238 V N 0.698 120.659 119.914 0.078 0.000 2.407 238 V HA -0.233 3.888 4.120 0.002 0.000 0.248 238 V C 2.636 178.750 176.094 0.035 0.000 1.055 238 V CA 1.868 64.189 62.300 0.036 0.000 1.049 238 V CB -0.619 31.222 31.823 0.030 0.000 0.662 238 V HN 0.365 nan 8.190 nan 0.000 0.455 239 S N -1.123 114.616 115.700 0.066 0.000 2.382 239 S HA -0.242 4.229 4.470 0.002 0.000 0.228 239 S C 1.952 176.578 174.600 0.044 0.000 1.027 239 S CA 1.800 60.028 58.200 0.047 0.000 0.991 239 S CB -0.403 62.829 63.200 0.053 0.000 0.823 239 S HN 0.811 nan 8.310 nan 0.000 0.469 240 H N 1.175 120.241 119.070 -0.006 0.000 2.389 240 H HA 0.157 4.714 4.556 0.001 0.000 0.299 240 H C 1.767 177.084 175.328 -0.019 0.000 1.081 240 H CA 1.207 57.246 56.048 -0.016 0.000 1.345 240 H CB -0.205 29.550 29.762 -0.012 0.000 1.393 240 H HN 0.252 nan 8.280 nan 0.000 0.520 241 L N -0.207 121.035 121.223 0.032 0.000 2.217 241 L HA -0.106 4.235 4.340 0.002 0.000 0.211 241 L C 2.160 179.013 176.870 -0.028 0.000 1.107 241 L CA 0.508 55.355 54.840 0.012 0.000 0.783 241 L CB -0.213 41.869 42.059 0.039 0.000 0.919 241 L HN 0.343 nan 8.230 nan 0.000 0.442 242 L N -1.065 120.128 121.223 -0.051 0.000 2.109 242 L HA -0.145 4.196 4.340 0.002 0.000 0.207 242 L C 2.404 179.232 176.870 -0.070 0.000 1.086 242 L CA 0.690 55.499 54.840 -0.052 0.000 0.760 242 L CB -0.277 41.760 42.059 -0.037 0.000 0.910 242 L HN 0.056 nan 8.230 nan 0.000 0.437 243 V N -0.249 119.592 119.914 -0.122 0.000 2.548 243 V HA -0.132 3.989 4.120 0.002 0.000 0.249 243 V C 2.467 178.444 176.094 -0.195 0.000 1.055 243 V CA 1.488 63.696 62.300 -0.153 0.000 1.065 243 V CB -0.542 31.166 31.823 -0.190 0.000 0.681 243 V HN 0.438 nan 8.190 nan 0.000 0.462 244 A N -0.112 122.559 122.820 -0.248 0.000 2.206 244 A HA -0.001 4.320 4.320 0.002 0.000 0.211 244 A C 1.180 178.795 177.584 0.052 0.000 1.158 244 A CA 0.175 52.083 52.037 -0.215 0.000 0.761 244 A CB -0.328 18.513 19.000 -0.265 0.000 0.801 244 A HN 0.507 nan 8.150 nan 0.000 0.473 245 E N 2.197 122.414 120.200 0.028 0.000 2.480 245 E HA 0.145 4.496 4.350 0.002 0.000 0.258 245 E C -1.984 174.609 176.600 -0.011 0.000 0.984 245 E CA -1.689 54.713 56.400 0.004 0.000 0.930 245 E CB 0.321 30.004 29.700 -0.029 0.000 0.936 245 E HN 0.338 nan 8.360 nan 0.000 0.466 246 P HA 0.031 nan 4.420 nan 0.000 0.271 246 P C -0.557 176.729 177.300 -0.024 0.000 1.233 246 P CA -0.142 62.948 63.100 -0.016 0.000 0.789 246 P CB 0.591 32.269 31.700 -0.038 0.000 0.951 247 E N 0.705 120.901 120.200 -0.008 0.000 2.345 247 E HA 0.165 4.516 4.350 0.002 0.000 0.259 247 E C 0.235 176.816 176.600 -0.033 0.000 1.117 247 E CA -0.527 55.871 56.400 -0.004 0.000 0.913 247 E CB 0.446 30.159 29.700 0.023 0.000 1.057 247 E HN 0.312 nan 8.360 nan 0.000 0.432 248 K N 0.937 121.303 120.400 -0.055 0.000 2.518 248 K HA 0.075 4.396 4.320 0.002 0.000 0.276 248 K C 0.149 176.608 176.600 -0.235 0.000 0.974 248 K CA 0.565 56.739 56.287 -0.188 0.000 0.986 248 K CB 0.246 32.584 32.500 -0.271 0.000 0.901 248 K HN 0.346 nan 8.250 nan 0.000 0.497 249 I N 2.325 122.686 120.570 -0.349 0.000 2.569 249 I HA 0.267 4.438 4.170 0.002 0.000 0.296 249 I C -0.884 174.986 176.117 -0.413 0.000 1.028 249 I CA -1.006 60.158 61.300 -0.226 0.000 1.082 249 I CB 1.238 39.175 38.000 -0.104 0.000 1.264 249 I HN 0.418 nan 8.210 nan 0.000 0.429 250 Y N 2.665 122.962 120.300 -0.004 0.000 2.446 250 Y HA 0.491 5.042 4.550 0.002 0.000 0.338 250 Y C 0.950 176.840 175.900 -0.016 0.000 1.055 250 Y CA -0.617 57.484 58.100 0.002 0.000 1.101 250 Y CB 1.867 40.331 38.460 0.005 0.000 1.221 250 Y HN 0.617 nan 8.280 nan 0.000 0.460 251 A N 1.928 124.827 122.820 0.132 0.000 1.929 251 A HA -0.032 4.289 4.320 0.002 0.000 0.216 251 A C 1.046 178.627 177.584 -0.005 0.000 1.176 251 A CA 0.771 52.812 52.037 0.007 0.000 0.628 251 A CB -0.643 18.339 19.000 -0.030 0.000 0.816 251 A HN 0.943 nan 8.150 nan 0.000 0.444 252 M N -0.477 119.164 119.600 0.068 0.000 2.253 252 M HA -0.107 4.373 4.480 0.002 0.000 0.195 252 M C -2.292 174.005 176.300 -0.004 0.000 0.512 252 M CA 0.197 55.518 55.300 0.034 0.000 0.442 252 M CB -1.661 30.952 32.600 0.021 0.000 1.189 252 M HN 0.330 nan 8.290 nan 0.000 0.923 253 P HA 0.098 nan 4.420 nan 0.000 0.275 253 P C -0.372 176.936 177.300 0.014 0.000 1.227 253 P CA 0.038 63.127 63.100 -0.017 0.000 0.781 253 P CB 0.595 32.316 31.700 0.034 0.000 0.906 254 D N 3.826 124.227 120.400 0.002 0.000 2.349 254 D HA 0.037 4.678 4.640 0.002 0.000 0.266 254 D C -1.374 174.938 176.300 0.020 0.000 1.293 254 D CA -1.626 52.379 54.000 0.009 0.000 0.926 254 D CB 0.610 41.412 40.800 0.003 0.000 1.090 254 D HN 0.145 nan 8.370 nan 0.000 0.502 255 P HA -0.129 nan 4.420 nan 0.000 0.219 255 P C 1.347 178.659 177.300 0.019 0.000 1.146 255 P CA 1.228 64.342 63.100 0.024 0.000 0.808 255 P CB 0.160 31.872 31.700 0.019 0.000 0.779 256 T N -3.727 110.835 114.554 0.013 0.000 2.896 256 T HA 0.009 4.360 4.350 0.002 0.000 0.263 256 T C 0.864 175.571 174.700 0.011 0.000 1.050 256 T CA 0.323 62.429 62.100 0.010 0.000 1.140 256 T CB -1.079 67.793 68.868 0.007 0.000 0.877 256 T HN -0.201 nan 8.240 nan 0.000 0.457 257 V N 4.557 124.478 119.914 0.012 0.000 2.521 257 V HA 0.263 4.384 4.120 0.002 0.000 0.286 257 V C -2.088 174.017 176.094 0.017 0.000 1.034 257 V CA -1.625 60.681 62.300 0.011 0.000 1.045 257 V CB 0.604 32.432 31.823 0.008 0.000 0.974 257 V HN 0.391 nan 8.190 nan 0.000 0.480 258 P HA 0.124 nan 4.420 nan 0.000 0.271 258 P C -0.444 176.871 177.300 0.024 0.000 1.218 258 P CA -0.337 62.774 63.100 0.019 0.000 0.780 258 P CB 0.395 32.103 31.700 0.014 0.000 0.901 259 D N 0.653 121.071 120.400 0.031 0.000 2.400 259 D HA 0.280 4.921 4.640 0.002 0.000 0.238 259 D C 0.504 176.823 176.300 0.033 0.000 1.157 259 D CA 0.955 54.979 54.000 0.040 0.000 0.889 259 D CB 0.310 41.136 40.800 0.044 0.000 1.199 259 D HN 0.466 nan 8.370 nan 0.000 0.436 260 S N -0.387 115.336 115.700 0.038 0.000 2.656 260 S HA 0.077 4.548 4.470 0.002 0.000 0.265 260 S C 0.322 174.944 174.600 0.036 0.000 1.110 260 S CA -0.633 57.585 58.200 0.030 0.000 0.821 260 S CB 0.966 64.178 63.200 0.020 0.000 1.099 260 S HN 0.381 nan 8.310 nan 0.000 0.471 261 D N 0.669 121.086 120.400 0.029 0.000 2.178 261 D HA -0.099 4.542 4.640 0.002 0.000 0.202 261 D C 1.682 177.997 176.300 0.026 0.000 0.974 261 D CA 0.812 54.831 54.000 0.031 0.000 0.841 261 D CB -0.271 40.543 40.800 0.023 0.000 0.953 261 D HN 0.447 nan 8.370 nan 0.000 0.478 262 I N 0.942 121.523 120.570 0.017 0.000 2.500 262 I HA -0.094 4.077 4.170 0.002 0.000 0.252 262 I C 2.472 178.591 176.117 0.003 0.000 1.142 262 I CA 0.521 61.828 61.300 0.011 0.000 1.451 262 I CB -0.856 37.147 38.000 0.005 0.000 1.093 262 I HN 0.062 nan 8.210 nan 0.000 0.430 263 K N 1.467 121.871 120.400 0.007 0.000 2.026 263 K HA -0.146 4.175 4.320 0.002 0.000 0.208 263 K C 2.221 178.804 176.600 -0.027 0.000 1.048 263 K CA 1.580 57.865 56.287 -0.004 0.000 0.929 263 K CB 0.092 32.602 32.500 0.017 0.000 0.713 263 K HN 0.204 nan 8.250 nan 0.000 0.439 264 A N 1.560 124.387 122.820 0.012 0.000 1.858 264 A HA -0.146 4.175 4.320 0.002 0.000 0.216 264 A C 2.185 179.730 177.584 -0.064 0.000 1.190 264 A CA 1.421 53.464 52.037 0.011 0.000 0.617 264 A CB -0.727 18.347 19.000 0.124 0.000 0.827 264 A HN 0.317 nan 8.150 nan 0.000 0.443 265 L N -0.807 120.418 121.223 0.003 0.000 2.046 265 L HA -0.156 4.185 4.340 0.002 0.000 0.208 265 L C 2.758 179.631 176.870 0.005 0.000 1.077 265 L CA 1.754 56.625 54.840 0.052 0.000 0.747 265 L CB -0.971 41.139 42.059 0.085 0.000 0.896 265 L HN 0.349 nan 8.230 nan 0.000 0.432 266 T N -1.217 113.320 114.554 -0.028 0.000 2.833 266 T HA -0.161 4.190 4.350 0.002 0.000 0.269 266 T C 1.901 176.531 174.700 -0.116 0.000 1.054 266 T CA 1.776 63.845 62.100 -0.051 0.000 1.135 266 T CB -0.200 68.644 68.868 -0.039 0.000 0.869 266 T HN 0.353 nan 8.240 nan 0.000 0.466 267 T N 2.344 116.792 114.554 -0.176 0.000 2.701 267 T HA 0.080 4.431 4.350 0.002 0.000 0.263 267 T C 1.993 176.488 174.700 -0.341 0.000 1.040 267 T CA 0.819 62.747 62.100 -0.287 0.000 1.147 267 T CB -0.441 68.140 68.868 -0.478 0.000 0.865 267 T HN 0.244 nan 8.240 nan 0.000 0.426 268 L N 0.519 121.525 121.223 -0.362 0.000 2.079 268 L HA -0.126 4.215 4.340 0.002 0.000 0.210 268 L C 2.735 179.358 176.870 -0.412 0.000 1.081 268 L CA 0.939 55.553 54.840 -0.377 0.000 0.752 268 L CB -0.636 41.236 42.059 -0.312 0.000 0.896 268 L HN 0.396 nan 8.230 nan 0.000 0.433 269 C N -0.676 118.383 119.300 -0.401 0.000 2.448 269 C HA -0.115 4.346 4.460 0.002 0.000 0.280 269 C C 2.349 177.017 174.990 -0.535 0.000 1.398 269 C CA 0.727 59.305 59.018 -0.733 0.000 1.774 269 C CB -0.746 26.717 27.740 -0.462 0.000 1.888 269 C HN 0.574 nan 8.230 nan 0.000 0.519 270 D N 0.394 120.634 120.400 -0.267 0.000 2.162 270 D HA -0.087 4.554 4.640 0.002 0.000 0.205 270 D C 1.979 178.172 176.300 -0.178 0.000 0.964 270 D CA 0.574 54.497 54.000 -0.129 0.000 0.847 270 D CB -0.142 40.620 40.800 -0.063 0.000 0.988 270 D HN 0.210 nan 8.370 nan 0.000 0.480 271 L N 0.644 121.748 121.223 -0.198 0.000 2.042 271 L HA -0.015 4.326 4.340 0.002 0.000 0.210 271 L C 2.117 178.911 176.870 -0.126 0.000 1.076 271 L CA 2.167 56.920 54.840 -0.144 0.000 0.749 271 L CB -0.982 40.992 42.059 -0.143 0.000 0.893 271 L HN 0.104 nan 8.230 nan 0.000 0.432 272 A N -0.826 121.871 122.820 -0.205 0.000 1.902 272 A HA -0.290 4.031 4.320 0.002 0.000 0.217 272 A C 2.096 179.678 177.584 -0.004 0.000 1.181 272 A CA 1.884 53.860 52.037 -0.102 0.000 0.623 272 A CB -1.106 17.745 19.000 -0.247 0.000 0.818 272 A HN 0.601 nan 8.150 nan 0.000 0.443 273 D N -1.021 119.326 120.400 -0.088 0.000 2.104 273 D HA -0.172 4.469 4.640 0.002 0.000 0.194 273 D C 2.218 178.502 176.300 -0.028 0.000 0.994 273 D CA 1.536 55.539 54.000 0.004 0.000 0.830 273 D CB -0.041 40.744 40.800 -0.024 0.000 0.959 273 D HN 0.411 nan 8.370 nan 0.000 0.452 274 R N 0.060 120.517 120.500 -0.072 0.000 2.092 274 R HA -0.077 4.264 4.340 0.002 0.000 0.231 274 R C 2.307 178.598 176.300 -0.015 0.000 1.119 274 R CA 0.886 56.952 56.100 -0.056 0.000 0.970 274 R CB -0.120 30.139 30.300 -0.068 0.000 0.864 274 R HN 0.256 nan 8.270 nan 0.000 0.440 275 E N 1.006 121.204 120.200 -0.004 0.000 2.058 275 E HA -0.197 4.153 4.350 0.002 0.000 0.194 275 E C 2.078 178.708 176.600 0.049 0.000 0.997 275 E CA 1.246 57.657 56.400 0.017 0.000 0.801 275 E CB -0.135 29.586 29.700 0.034 0.000 0.746 275 E HN 0.287 nan 8.360 nan 0.000 0.450 276 L N 0.203 121.474 121.223 0.079 0.000 2.042 276 L HA -0.228 4.113 4.340 0.002 0.000 0.210 276 L C 2.622 179.529 176.870 0.062 0.000 1.076 276 L CA 0.904 55.798 54.840 0.090 0.000 0.749 276 L CB -0.564 41.531 42.059 0.059 0.000 0.893 276 L HN 0.008 nan 8.230 nan 0.000 0.432 277 V N -0.907 119.029 119.914 0.036 0.000 2.287 277 V HA -0.292 3.829 4.120 0.002 0.000 0.248 277 V C 2.391 178.518 176.094 0.055 0.000 1.053 277 V CA 1.799 64.119 62.300 0.033 0.000 1.027 277 V CB -0.449 31.382 31.823 0.012 0.000 0.646 277 V HN 0.213 nan 8.190 nan 0.000 0.447 278 V N -0.300 119.646 119.914 0.052 0.000 2.343 278 V HA -0.251 3.870 4.120 0.002 0.000 0.247 278 V C 2.195 178.362 176.094 0.122 0.000 1.051 278 V CA 2.171 64.513 62.300 0.070 0.000 1.036 278 V CB -0.438 31.402 31.823 0.029 0.000 0.654 278 V HN 0.442 nan 8.190 nan 0.000 0.451 279 I N -0.288 120.346 120.570 0.107 0.000 2.163 279 I HA -0.291 3.880 4.170 0.002 0.000 0.243 279 I C 2.280 178.555 176.117 0.264 0.000 1.085 279 I CA 1.939 63.348 61.300 0.181 0.000 1.347 279 I CB -0.368 37.716 38.000 0.140 0.000 1.044 279 I HN 0.255 nan 8.210 nan 0.000 0.408 280 I N 0.678 121.342 120.570 0.156 0.000 2.286 280 I HA -0.208 3.963 4.170 0.002 0.000 0.248 280 I C 2.599 178.763 176.117 0.079 0.000 1.115 280 I CA 1.584 62.949 61.300 0.108 0.000 1.392 280 I CB -0.855 37.194 38.000 0.082 0.000 1.065 280 I HN 0.273 nan 8.210 nan 0.000 0.418 281 G N -0.137 108.726 108.800 0.105 0.000 2.448 281 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 281 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 281 G C 1.371 176.330 174.900 0.099 0.000 1.135 281 G CA 0.145 45.292 45.100 0.079 0.000 0.784 281 G HN 0.529 nan 8.290 nan 0.000 0.543 282 W N 1.725 123.018 121.300 -0.011 0.000 2.407 282 W HA 0.190 4.850 4.660 0.001 0.000 0.305 282 W C 2.545 179.007 176.519 -0.095 0.000 1.196 282 W CA 1.758 59.121 57.345 0.029 0.000 1.311 282 W CB -0.279 29.171 29.460 -0.018 0.000 1.135 282 W HN 0.191 nan 8.180 nan 0.000 0.514 283 A N 0.900 123.459 122.820 -0.434 0.000 1.997 283 A HA -0.277 4.044 4.320 0.002 0.000 0.221 283 A C 1.901 178.968 177.584 -0.862 0.000 1.172 283 A CA 2.133 53.549 52.037 -1.036 0.000 0.645 283 A CB -0.793 17.593 19.000 -1.022 0.000 0.813 283 A HN 0.458 nan 8.150 nan 0.000 0.454 284 K N -1.195 118.939 120.400 -0.444 0.000 2.362 284 K HA -0.096 4.225 4.320 0.002 0.000 0.200 284 K C 1.329 177.715 176.600 -0.356 0.000 1.046 284 K CA 1.028 57.163 56.287 -0.254 0.000 0.952 284 K CB -0.155 32.184 32.500 -0.268 0.000 0.753 284 K HN 0.635 nan 8.250 nan 0.000 0.466 285 H N -0.089 118.850 119.070 -0.218 0.000 2.551 285 H HA 0.135 4.692 4.556 0.002 0.000 0.266 285 H C 0.436 175.692 175.328 -0.120 0.000 0.964 285 H CA 0.202 56.193 56.048 -0.096 0.000 1.180 285 H CB 0.151 29.847 29.762 -0.109 0.000 1.408 285 H HN 0.060 nan 8.280 nan 0.000 0.563 286 I N 3.943 124.344 120.570 -0.281 0.000 2.505 286 I HA 0.033 4.204 4.170 0.002 0.000 0.287 286 I C -1.996 174.084 176.117 -0.061 0.000 1.104 286 I CA -1.646 59.510 61.300 -0.240 0.000 1.387 286 I CB 0.550 38.278 38.000 -0.453 0.000 1.404 286 I HN -0.216 nan 8.210 nan 0.000 0.528 287 P HA -0.051 nan 4.420 nan 0.000 0.260 287 P C 0.896 178.194 177.300 -0.005 0.000 1.172 287 P CA 0.885 63.952 63.100 -0.055 0.000 0.760 287 P CB 0.465 32.114 31.700 -0.085 0.000 0.773 288 G N 2.652 111.451 108.800 -0.002 0.000 2.234 288 G HA2 -0.388 3.573 3.960 0.002 0.000 0.260 288 G HA3 -0.388 3.573 3.960 0.002 0.000 0.260 288 G C 0.791 175.704 174.900 0.021 0.000 0.987 288 G CA 0.310 45.411 45.100 0.002 0.000 0.625 288 G HN 0.517 nan 8.290 nan 0.000 0.532 289 F N 2.940 122.835 119.950 -0.091 0.000 2.084 289 F HA 0.026 4.554 4.527 0.002 0.000 0.296 289 F C 2.703 178.454 175.800 -0.081 0.000 1.111 289 F CA 2.501 60.445 58.000 -0.093 0.000 1.224 289 F CB -0.361 38.555 39.000 -0.140 0.000 0.991 289 F HN 0.411 nan 8.300 nan 0.000 0.471 290 S N -1.106 114.619 115.700 0.041 0.000 2.595 290 S HA -0.123 4.348 4.470 0.002 0.000 0.235 290 S C 1.591 176.113 174.600 -0.130 0.000 0.974 290 S CA 0.942 59.102 58.200 -0.066 0.000 0.942 290 S CB -1.463 61.759 63.200 0.037 0.000 0.766 290 S HN 0.613 nan 8.310 nan 0.000 0.536 291 T N -0.734 113.740 114.554 -0.132 0.000 3.060 291 T HA 0.380 4.731 4.350 0.002 0.000 0.249 291 T C 0.674 175.291 174.700 -0.139 0.000 1.079 291 T CA -0.438 61.598 62.100 -0.107 0.000 1.013 291 T CB -0.440 68.386 68.868 -0.070 0.000 0.975 291 T HN 0.325 nan 8.240 nan 0.000 0.518 292 L N 2.713 123.803 121.223 -0.222 0.000 2.475 292 L HA 0.347 4.688 4.340 0.002 0.000 0.250 292 L C 1.137 177.892 176.870 -0.191 0.000 1.224 292 L CA -0.781 53.928 54.840 -0.218 0.000 0.821 292 L CB 0.222 42.088 42.059 -0.323 0.000 1.141 292 L HN 0.323 nan 8.230 nan 0.000 0.494 293 S N -0.070 115.544 115.700 -0.144 0.000 2.585 293 S HA 0.093 4.564 4.470 0.002 0.000 0.273 293 S C 0.800 175.324 174.600 -0.125 0.000 1.339 293 S CA -0.683 57.452 58.200 -0.108 0.000 1.028 293 S CB 1.046 64.203 63.200 -0.072 0.000 0.906 293 S HN 0.503 nan 8.310 nan 0.000 0.528 294 L N 2.248 123.416 121.223 -0.091 0.000 2.079 294 L HA -0.031 4.310 4.340 0.002 0.000 0.210 294 L C 2.710 179.545 176.870 -0.058 0.000 1.081 294 L CA 2.373 57.168 54.840 -0.075 0.000 0.752 294 L CB -1.463 40.569 42.059 -0.045 0.000 0.896 294 L HN 0.989 nan 8.230 nan 0.000 0.433 295 A N -1.114 121.678 122.820 -0.047 0.000 1.902 295 A HA -0.226 4.095 4.320 0.002 0.000 0.217 295 A C 2.023 179.594 177.584 -0.022 0.000 1.181 295 A CA 1.975 53.996 52.037 -0.027 0.000 0.623 295 A CB -0.686 18.301 19.000 -0.021 0.000 0.818 295 A HN 0.474 nan 8.150 nan 0.000 0.443 296 D N -0.558 119.810 120.400 -0.053 0.000 2.123 296 D HA -0.106 4.535 4.640 0.002 0.000 0.200 296 D C 2.212 178.461 176.300 -0.085 0.000 0.976 296 D CA 1.242 55.207 54.000 -0.058 0.000 0.831 296 D CB -0.435 40.311 40.800 -0.090 0.000 0.974 296 D HN 0.597 nan 8.370 nan 0.000 0.469 297 Q N -0.346 119.340 119.800 -0.189 0.000 2.181 297 Q HA -0.092 4.249 4.340 0.002 0.000 0.205 297 Q C 2.184 178.237 176.000 0.088 0.000 0.980 297 Q CA 1.016 56.676 55.803 -0.237 0.000 0.862 297 Q CB -0.054 28.478 28.738 -0.344 0.000 0.905 297 Q HN 0.347 nan 8.270 nan 0.000 0.429 298 M N -0.599 119.030 119.600 0.049 0.000 2.236 298 M HA -0.098 4.383 4.480 0.002 0.000 0.266 298 M C 2.234 178.598 176.300 0.106 0.000 1.070 298 M CA 0.949 56.298 55.300 0.082 0.000 1.137 298 M CB 0.131 32.754 32.600 0.038 0.000 1.378 298 M HN 0.034 nan 8.290 nan 0.000 0.426 299 S N 0.958 116.714 115.700 0.094 0.000 2.368 299 S HA -0.058 4.413 4.470 0.002 0.000 0.225 299 S C 1.866 176.554 174.600 0.147 0.000 1.030 299 S CA 1.084 59.359 58.200 0.126 0.000 0.999 299 S CB -0.379 62.892 63.200 0.118 0.000 0.844 299 S HN 0.376 nan 8.310 nan 0.000 0.459 300 L N 0.808 122.124 121.223 0.156 0.000 2.005 300 L HA -0.082 4.259 4.340 0.002 0.000 0.207 300 L C 2.309 179.315 176.870 0.226 0.000 1.072 300 L CA 1.173 56.129 54.840 0.193 0.000 0.744 300 L CB -0.668 41.547 42.059 0.260 0.000 0.895 300 L HN 0.285 nan 8.230 nan 0.000 0.433 301 L N -0.629 120.749 121.223 0.259 0.000 2.083 301 L HA -0.233 4.108 4.340 0.002 0.000 0.209 301 L C 2.704 179.757 176.870 0.305 0.000 1.083 301 L CA 1.258 56.256 54.840 0.263 0.000 0.752 301 L CB -0.434 41.765 42.059 0.234 0.000 0.899 301 L HN 0.334 nan 8.230 nan 0.000 0.433 302 Q N -1.117 118.826 119.800 0.239 0.000 2.226 302 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 302 Q C 2.263 178.484 176.000 0.369 0.000 0.975 302 Q CA 1.451 57.410 55.803 0.261 0.000 0.866 302 Q CB 0.044 28.874 28.738 0.153 0.000 0.915 302 Q HN 0.371 nan 8.270 nan 0.000 0.440 303 S N -0.878 114.979 115.700 0.262 0.000 2.470 303 S HA 0.142 4.613 4.470 0.002 0.000 0.222 303 S C 1.402 176.071 174.600 0.115 0.000 1.024 303 S CA 0.531 58.837 58.200 0.177 0.000 0.931 303 S CB 0.449 63.718 63.200 0.114 0.000 0.791 303 S HN 0.392 nan 8.310 nan 0.000 0.513 304 A N 0.867 123.778 122.820 0.152 0.000 2.431 304 A HA 0.186 4.507 4.320 0.002 0.000 0.239 304 A C 1.628 179.236 177.584 0.041 0.000 1.230 304 A CA -0.294 51.781 52.037 0.063 0.000 0.928 304 A CB -0.511 18.546 19.000 0.094 0.000 1.006 304 A HN 0.751 nan 8.150 nan 0.000 0.520 305 W N -0.546 120.792 121.300 0.063 0.000 2.305 305 W HA -0.304 4.357 4.660 0.002 0.000 0.308 305 W C 1.353 177.900 176.519 0.047 0.000 1.226 305 W CA 1.850 59.230 57.345 0.057 0.000 1.253 305 W CB -1.118 28.376 29.460 0.057 0.000 1.146 305 W HN 0.356 nan 8.180 nan 0.000 0.507 306 M N 1.938 120.912 119.600 -1.044 0.000 2.296 306 M HA -0.080 4.401 4.480 0.002 0.000 0.265 306 M C 1.999 178.100 176.300 -0.332 0.000 1.064 306 M CA 1.805 56.597 55.300 -0.846 0.000 1.109 306 M CB -0.557 31.379 32.600 -1.107 0.000 1.396 306 M HN 0.066 nan 8.290 nan 0.000 0.430 307 E N -0.325 119.735 120.200 -0.232 0.000 2.107 307 E HA -0.113 4.238 4.350 0.002 0.000 0.191 307 E C 2.002 178.568 176.600 -0.056 0.000 0.982 307 E CA 1.347 57.686 56.400 -0.103 0.000 0.809 307 E CB -0.172 29.492 29.700 -0.059 0.000 0.756 307 E HN 0.546 nan 8.360 nan 0.000 0.459 308 I N 1.124 121.666 120.570 -0.045 0.000 2.315 308 I HA -0.250 3.921 4.170 0.002 0.000 0.248 308 I C 2.401 178.483 176.117 -0.058 0.000 1.117 308 I CA 0.899 62.164 61.300 -0.058 0.000 1.404 308 I CB -0.194 37.792 38.000 -0.024 0.000 1.071 308 I HN 0.128 nan 8.210 nan 0.000 0.419 309 L N 0.507 121.716 121.223 -0.023 0.000 2.027 309 L HA -0.205 4.136 4.340 0.002 0.000 0.206 309 L C 2.570 179.431 176.870 -0.015 0.000 1.074 309 L CA 1.544 56.385 54.840 0.003 0.000 0.745 309 L CB -0.353 41.738 42.059 0.053 0.000 0.898 309 L HN 0.199 nan 8.230 nan 0.000 0.433 310 I N -0.669 119.881 120.570 -0.033 0.000 2.226 310 I HA -0.318 3.853 4.170 0.002 0.000 0.245 310 I C 2.485 178.599 176.117 -0.005 0.000 1.100 310 I CA 0.898 62.179 61.300 -0.030 0.000 1.374 310 I CB -0.220 37.763 38.000 -0.028 0.000 1.057 310 I HN 0.240 nan 8.210 nan 0.000 0.413 311 L N 1.232 122.476 121.223 0.035 0.000 2.079 311 L HA -0.141 4.200 4.340 0.002 0.000 0.210 311 L C 2.439 179.407 176.870 0.164 0.000 1.081 311 L CA 2.120 57.028 54.840 0.114 0.000 0.752 311 L CB -1.422 40.703 42.059 0.111 0.000 0.896 311 L HN 0.209 nan 8.230 nan 0.000 0.433 312 G N -1.774 107.100 108.800 0.124 0.000 2.402 312 G HA2 -0.167 3.794 3.960 0.002 0.000 0.216 312 G HA3 -0.167 3.794 3.960 0.002 0.000 0.216 312 G C 1.598 176.451 174.900 -0.078 0.000 1.162 312 G CA 0.931 46.080 45.100 0.081 0.000 0.777 312 G HN 0.306 nan 8.290 nan 0.000 0.539 313 V N 0.543 120.386 119.914 -0.118 0.000 2.343 313 V HA -0.160 3.961 4.120 0.002 0.000 0.247 313 V C 3.010 178.961 176.094 -0.238 0.000 1.051 313 V CA 1.397 63.547 62.300 -0.250 0.000 1.036 313 V CB -0.373 31.208 31.823 -0.403 0.000 0.654 313 V HN 0.239 nan 8.190 nan 0.000 0.451 314 V N -0.844 118.985 119.914 -0.141 0.000 2.261 314 V HA -0.326 3.795 4.120 0.002 0.000 0.246 314 V C 2.201 178.207 176.094 -0.146 0.000 1.047 314 V CA 2.622 64.871 62.300 -0.086 0.000 1.015 314 V CB -0.774 31.086 31.823 0.061 0.000 0.642 314 V HN 0.649 nan 8.190 nan 0.000 0.446 315 Y N 1.038 121.123 120.300 -0.358 0.000 2.181 315 Y HA -0.231 4.319 4.550 0.001 0.000 0.288 315 Y C 2.696 178.344 175.900 -0.419 0.000 1.146 315 Y CA 1.740 59.507 58.100 -0.555 0.000 1.164 315 Y CB -0.092 37.593 38.460 -1.292 0.000 0.982 315 Y HN 0.088 nan 8.280 nan 0.000 0.515 316 R N -0.730 119.526 120.500 -0.407 0.000 2.237 316 R HA -0.058 4.283 4.340 0.002 0.000 0.219 316 R C 1.745 177.812 176.300 -0.388 0.000 1.080 316 R CA 1.152 57.019 56.100 -0.387 0.000 0.995 316 R CB -0.139 29.993 30.300 -0.279 0.000 0.875 316 R HN 0.208 nan 8.270 nan 0.000 0.462 317 S N 0.530 116.024 115.700 -0.344 0.000 2.556 317 S HA 0.159 4.630 4.470 0.002 0.000 0.216 317 S C 1.645 176.184 174.600 -0.100 0.000 0.970 317 S CA -0.125 57.914 58.200 -0.267 0.000 0.912 317 S CB 0.226 63.281 63.200 -0.243 0.000 0.790 317 S HN 0.200 nan 8.310 nan 0.000 0.504 318 L N 1.773 122.886 121.223 -0.184 0.000 2.079 318 L HA -0.131 4.210 4.340 0.002 0.000 0.210 318 L C 2.143 179.002 176.870 -0.019 0.000 1.081 318 L CA 1.350 56.119 54.840 -0.118 0.000 0.752 318 L CB -0.792 41.120 42.059 -0.244 0.000 0.896 318 L HN 0.370 nan 8.230 nan 0.000 0.433 319 S N -1.638 114.089 115.700 0.044 0.000 2.650 319 S HA 0.150 4.621 4.470 0.002 0.000 0.219 319 S C 0.346 174.965 174.600 0.030 0.000 0.960 319 S CA -0.159 58.066 58.200 0.043 0.000 0.925 319 S CB -0.395 62.805 63.200 -0.000 0.000 0.775 319 S HN 0.140 nan 8.310 nan 0.000 0.525 320 F N 1.019 120.911 119.950 -0.098 0.000 2.585 320 F HA 0.671 5.199 4.527 0.001 0.000 0.350 320 F C 0.335 176.099 175.800 -0.060 0.000 1.074 320 F CA -1.412 56.543 58.000 -0.075 0.000 1.032 320 F CB 1.174 40.126 39.000 -0.080 0.000 1.330 320 F HN -0.086 nan 8.300 nan 0.000 0.495 321 E N 0.279 120.562 120.200 0.138 0.000 2.241 321 E HA 0.253 4.604 4.350 0.002 0.000 0.263 321 E C -1.191 175.447 176.600 0.064 0.000 0.882 321 E CA -0.345 56.092 56.400 0.061 0.000 0.769 321 E CB 1.073 30.781 29.700 0.013 0.000 1.185 321 E HN 0.447 nan 8.360 nan 0.000 0.415 322 D N 1.807 122.231 120.400 0.041 0.000 2.955 322 D HA -0.217 4.424 4.640 0.002 0.000 0.226 322 D C -0.613 175.705 176.300 0.030 0.000 1.178 322 D CA 1.326 55.342 54.000 0.027 0.000 0.808 322 D CB -0.632 40.180 40.800 0.021 0.000 1.099 322 D HN 0.528 nan 8.370 nan 0.000 0.421 323 E N -0.633 119.590 120.200 0.039 0.000 2.317 323 E HA 0.619 4.970 4.350 0.002 0.000 0.270 323 E C -0.184 176.368 176.600 -0.079 0.000 0.885 323 E CA -0.819 55.586 56.400 0.008 0.000 0.760 323 E CB 2.081 31.825 29.700 0.072 0.000 1.227 323 E HN -0.020 nan 8.360 nan 0.000 0.434 324 L N 2.173 123.326 121.223 -0.117 0.000 2.305 324 L HA 0.375 4.716 4.340 0.002 0.000 0.284 324 L C -0.504 176.196 176.870 -0.283 0.000 1.013 324 L CA -0.960 53.743 54.840 -0.229 0.000 0.819 324 L CB 1.685 43.604 42.059 -0.233 0.000 1.227 324 L HN 0.317 nan 8.230 nan 0.000 0.417 325 V N 4.252 123.921 119.914 -0.408 0.000 2.162 325 V HA 0.010 4.131 4.120 0.002 0.000 0.255 325 V C 0.701 176.648 176.094 -0.245 0.000 1.304 325 V CA -0.087 61.986 62.300 -0.378 0.000 1.198 325 V CB -0.594 30.881 31.823 -0.580 0.000 1.333 325 V HN 0.652 nan 8.190 nan 0.000 0.493 326 Y N 2.178 122.428 120.300 -0.083 0.000 2.315 326 Y HA 0.096 4.647 4.550 0.002 0.000 0.288 326 Y C 1.343 177.215 175.900 -0.048 0.000 1.154 326 Y CA 1.318 59.406 58.100 -0.021 0.000 1.229 326 Y CB 0.237 38.757 38.460 0.100 0.000 0.980 326 Y HN 0.640 nan 8.280 nan 0.000 0.540 327 A N -1.518 121.356 122.820 0.091 0.000 2.597 327 A HA 0.331 4.652 4.320 0.002 0.000 0.292 327 A C -0.105 177.466 177.584 -0.022 0.000 1.057 327 A CA -0.474 51.556 52.037 -0.013 0.000 0.674 327 A CB 0.155 19.175 19.000 0.032 0.000 1.278 327 A HN -0.040 nan 8.150 nan 0.000 0.416 328 D N 0.643 121.000 120.400 -0.072 0.000 2.182 328 D HA -0.126 4.515 4.640 0.002 0.000 0.201 328 D C 0.927 177.299 176.300 0.120 0.000 0.986 328 D CA 2.165 56.177 54.000 0.021 0.000 0.847 328 D CB 0.089 40.942 40.800 0.087 0.000 0.942 328 D HN 0.686 nan 8.370 nan 0.000 0.467 329 D N -1.781 118.741 120.400 0.205 0.000 2.342 329 D HA -0.082 4.559 4.640 0.002 0.000 0.221 329 D C -0.405 176.045 176.300 0.251 0.000 1.101 329 D CA -0.384 53.751 54.000 0.224 0.000 0.837 329 D CB -0.487 40.480 40.800 0.279 0.000 0.938 329 D HN 0.157 nan 8.370 nan 0.000 0.508 330 Y N 0.681 121.011 120.300 0.049 0.000 2.441 330 Y HA 0.350 4.901 4.550 0.002 0.000 0.345 330 Y C -1.432 174.498 175.900 0.051 0.000 1.129 330 Y CA -0.916 57.211 58.100 0.043 0.000 1.333 330 Y CB 0.493 38.974 38.460 0.035 0.000 1.104 330 Y HN -0.163 nan 8.280 nan 0.000 0.551 331 I N 5.777 126.220 120.570 -0.212 0.000 2.330 331 I HA 0.396 4.567 4.170 0.002 0.000 0.289 331 I C -0.412 175.565 176.117 -0.234 0.000 1.001 331 I CA -0.490 60.699 61.300 -0.184 0.000 1.193 331 I CB 1.298 39.206 38.000 -0.152 0.000 1.345 331 I HN 0.429 nan 8.210 nan 0.000 0.461 332 M N 6.179 125.707 119.600 -0.120 0.000 2.129 332 M HA 0.244 4.725 4.480 0.002 0.000 0.348 332 M C -0.527 175.756 176.300 -0.028 0.000 1.116 332 M CA -0.791 54.456 55.300 -0.088 0.000 1.022 332 M CB 1.031 33.665 32.600 0.056 0.000 1.599 332 M HN 0.511 nan 8.290 nan 0.000 0.449 333 D N 1.365 121.745 120.400 -0.034 0.000 2.506 333 D HA 0.116 4.757 4.640 0.002 0.000 0.272 333 D C 0.684 176.988 176.300 0.006 0.000 1.214 333 D CA -0.512 53.486 54.000 -0.004 0.000 1.067 333 D CB 0.549 41.348 40.800 -0.001 0.000 1.117 333 D HN 0.640 nan 8.370 nan 0.000 0.578 334 E N -0.613 119.594 120.200 0.011 0.000 2.049 334 E HA -0.247 4.104 4.350 0.002 0.000 0.198 334 E C 1.176 177.785 176.600 0.015 0.000 1.007 334 E CA 1.645 58.054 56.400 0.015 0.000 0.809 334 E CB 0.012 29.720 29.700 0.013 0.000 0.749 334 E HN 0.396 nan 8.360 nan 0.000 0.450 335 D N 0.231 120.636 120.400 0.009 0.000 2.092 335 D HA -0.199 4.442 4.640 0.002 0.000 0.193 335 D C 2.074 178.380 176.300 0.010 0.000 0.994 335 D CA 1.122 55.127 54.000 0.009 0.000 0.828 335 D CB -0.429 40.373 40.800 0.005 0.000 0.963 335 D HN 0.310 nan 8.370 nan 0.000 0.450 336 Q N 0.437 120.236 119.800 -0.001 0.000 2.133 336 Q HA -0.150 4.191 4.340 0.002 0.000 0.208 336 Q C 2.350 178.364 176.000 0.023 0.000 0.991 336 Q CA 1.621 57.422 55.803 -0.004 0.000 0.867 336 Q CB -0.057 28.647 28.738 -0.057 0.000 0.911 336 Q HN 0.147 nan 8.270 nan 0.000 0.417 337 S N 0.228 115.946 115.700 0.030 0.000 2.345 337 S HA -0.175 4.296 4.470 0.002 0.000 0.220 337 S C 2.307 176.930 174.600 0.039 0.000 1.031 337 S CA 1.550 59.778 58.200 0.047 0.000 0.996 337 S CB -0.494 62.738 63.200 0.052 0.000 0.882 337 S HN 0.542 nan 8.310 nan 0.000 0.445 338 K N 1.745 122.164 120.400 0.031 0.000 2.074 338 K HA 0.012 4.333 4.320 0.002 0.000 0.209 338 K C 1.958 178.576 176.600 0.029 0.000 1.048 338 K CA 1.725 58.029 56.287 0.028 0.000 0.926 338 K CB -1.585 30.928 32.500 0.022 0.000 0.713 338 K HN 0.465 nan 8.250 nan 0.000 0.444 339 L N -0.436 120.804 121.223 0.029 0.000 2.275 339 L HA 0.000 4.341 4.340 0.002 0.000 0.215 339 L C 2.719 179.610 176.870 0.036 0.000 1.119 339 L CA 0.950 55.808 54.840 0.029 0.000 0.790 339 L CB -0.222 41.854 42.059 0.029 0.000 0.919 339 L HN 0.441 nan 8.230 nan 0.000 0.443 340 A N -0.370 122.476 122.820 0.043 0.000 2.345 340 A HA 0.393 4.714 4.320 0.002 0.000 0.225 340 A C 1.616 179.228 177.584 0.046 0.000 1.243 340 A CA 0.474 52.539 52.037 0.048 0.000 0.875 340 A CB -0.240 18.797 19.000 0.063 0.000 0.929 340 A HN 0.438 nan 8.150 nan 0.000 0.502 341 G N -0.502 108.326 108.800 0.047 0.000 2.273 341 G HA2 -0.231 3.730 3.960 0.002 0.000 0.280 341 G HA3 -0.231 3.730 3.960 0.002 0.000 0.280 341 G C 0.287 175.238 174.900 0.086 0.000 1.047 341 G CA 0.667 45.807 45.100 0.067 0.000 0.869 341 G HN 0.630 nan 8.290 nan 0.000 0.502 342 L N -0.966 120.274 121.223 0.029 0.000 3.202 342 L HA 0.339 4.680 4.340 0.002 0.000 0.278 342 L C 2.107 178.982 176.870 0.008 0.000 1.268 342 L CA -0.524 54.294 54.840 -0.037 0.000 1.034 342 L CB 0.336 42.373 42.059 -0.036 0.000 1.407 342 L HN 0.241 nan 8.230 nan 0.000 0.581 343 L N 0.250 121.490 121.223 0.029 0.000 1.994 343 L HA -0.159 4.182 4.340 0.002 0.000 0.208 343 L C 1.986 178.873 176.870 0.028 0.000 1.071 343 L CA 2.088 56.947 54.840 0.031 0.000 0.745 343 L CB -0.230 41.847 42.059 0.030 0.000 0.892 343 L HN 0.246 nan 8.230 nan 0.000 0.431 344 D N -0.577 119.842 120.400 0.031 0.000 2.092 344 D HA -0.220 4.421 4.640 0.002 0.000 0.193 344 D C 2.185 178.500 176.300 0.026 0.000 0.994 344 D CA 1.723 55.743 54.000 0.032 0.000 0.828 344 D CB -0.454 40.375 40.800 0.048 0.000 0.963 344 D HN 0.311 nan 8.370 nan 0.000 0.450 345 L N 1.334 122.563 121.223 0.011 0.000 2.012 345 L HA -0.177 4.164 4.340 0.002 0.000 0.210 345 L C 1.587 178.478 176.870 0.035 0.000 1.073 345 L CA 1.733 56.578 54.840 0.009 0.000 0.748 345 L CB -0.658 41.363 42.059 -0.063 0.000 0.891 345 L HN -0.092 nan 8.230 nan 0.000 0.431 346 N N -0.103 118.624 118.700 0.046 0.000 2.244 346 N HA -0.143 4.598 4.740 0.002 0.000 0.183 346 N C 1.641 177.168 175.510 0.028 0.000 1.016 346 N CA 1.084 54.171 53.050 0.061 0.000 0.866 346 N CB -0.531 38.012 38.487 0.092 0.000 0.980 346 N HN 0.441 nan 8.380 nan 0.000 0.430 347 N N 0.792 119.506 118.700 0.023 0.000 2.223 347 N HA -0.051 4.690 4.740 0.002 0.000 0.185 347 N C 1.505 177.019 175.510 0.007 0.000 1.016 347 N CA 0.938 53.996 53.050 0.013 0.000 0.863 347 N CB -0.039 38.457 38.487 0.014 0.000 0.983 347 N HN 0.224 nan 8.380 nan 0.000 0.429 348 A N 1.402 124.228 122.820 0.011 0.000 1.873 348 A HA -0.041 4.280 4.320 0.002 0.000 0.215 348 A C 2.265 179.849 177.584 -0.001 0.000 1.186 348 A CA 0.774 52.814 52.037 0.006 0.000 0.616 348 A CB -0.571 18.437 19.000 0.014 0.000 0.823 348 A HN 0.194 nan 8.150 nan 0.000 0.442 349 I N -0.334 120.237 120.570 0.003 0.000 2.361 349 I HA -0.234 3.937 4.170 0.002 0.000 0.251 349 I C 2.135 178.241 176.117 -0.018 0.000 1.133 349 I CA 1.004 62.298 61.300 -0.010 0.000 1.413 349 I CB -0.307 37.676 38.000 -0.028 0.000 1.073 349 I HN 0.274 nan 8.210 nan 0.000 0.424 350 L N -0.052 121.162 121.223 -0.016 0.000 2.291 350 L HA -0.162 4.179 4.340 0.002 0.000 0.214 350 L C 2.544 179.405 176.870 -0.016 0.000 1.120 350 L CA 0.856 55.687 54.840 -0.016 0.000 0.799 350 L CB -0.387 41.667 42.059 -0.009 0.000 0.925 350 L HN 0.325 nan 8.230 nan 0.000 0.446 351 Q N -0.070 119.718 119.800 -0.020 0.000 2.046 351 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 351 Q C 2.392 178.357 176.000 -0.059 0.000 0.975 351 Q CA 1.313 57.096 55.803 -0.034 0.000 0.836 351 Q CB 0.010 28.729 28.738 -0.032 0.000 0.896 351 Q HN 0.492 nan 8.270 nan 0.000 0.428 352 L N -0.282 120.910 121.223 -0.052 0.000 2.017 352 L HA -0.217 4.124 4.340 0.002 0.000 0.208 352 L C 2.337 179.186 176.870 -0.034 0.000 1.073 352 L CA 0.859 55.650 54.840 -0.081 0.000 0.745 352 L CB -0.344 41.722 42.059 0.012 0.000 0.894 352 L HN 0.117 nan 8.230 nan 0.000 0.432 353 V N -0.006 119.928 119.914 0.032 0.000 2.282 353 V HA -0.385 3.736 4.120 0.002 0.000 0.249 353 V C 2.541 178.659 176.094 0.040 0.000 1.057 353 V CA 2.136 64.475 62.300 0.066 0.000 1.032 353 V CB -0.577 31.253 31.823 0.011 0.000 0.645 353 V HN 0.461 nan 8.190 nan 0.000 0.447 354 K N 0.022 120.419 120.400 -0.005 0.000 2.044 354 K HA -0.277 4.044 4.320 0.002 0.000 0.210 354 K C 2.349 178.929 176.600 -0.033 0.000 1.049 354 K CA 2.061 58.339 56.287 -0.015 0.000 0.927 354 K CB -0.203 32.282 32.500 -0.026 0.000 0.713 354 K HN 0.357 nan 8.250 nan 0.000 0.443 355 K N -0.536 119.803 120.400 -0.102 0.000 2.026 355 K HA -0.173 4.148 4.320 0.002 0.000 0.208 355 K C 2.113 178.641 176.600 -0.119 0.000 1.048 355 K CA 1.673 57.861 56.287 -0.165 0.000 0.929 355 K CB -0.151 32.161 32.500 -0.313 0.000 0.713 355 K HN 0.168 nan 8.250 nan 0.000 0.439 356 Y N 1.082 121.387 120.300 0.007 0.000 2.352 356 Y HA -0.104 4.446 4.550 0.001 0.000 0.292 356 Y C 2.194 178.102 175.900 0.012 0.000 1.136 356 Y CA 0.964 59.076 58.100 0.020 0.000 1.227 356 Y CB -0.153 38.327 38.460 0.033 0.000 0.991 356 Y HN 0.027 nan 8.280 nan 0.000 0.545 357 K N 0.048 120.532 120.400 0.139 0.000 2.026 357 K HA -0.181 4.140 4.320 0.002 0.000 0.208 357 K C 2.355 178.990 176.600 0.058 0.000 1.048 357 K CA 1.784 58.115 56.287 0.073 0.000 0.929 357 K CB -0.250 32.272 32.500 0.038 0.000 0.713 357 K HN 0.393 nan 8.250 nan 0.000 0.439 358 S N 0.361 116.086 115.700 0.041 0.000 2.423 358 S HA -0.123 4.348 4.470 0.002 0.000 0.231 358 S C 1.810 176.435 174.600 0.043 0.000 1.014 358 S CA 1.065 59.282 58.200 0.029 0.000 0.965 358 S CB -0.180 63.024 63.200 0.007 0.000 0.785 358 S HN 0.234 nan 8.310 nan 0.000 0.495 359 M N 0.539 120.180 119.600 0.068 0.000 2.502 359 M HA 0.280 4.761 4.480 0.002 0.000 0.243 359 M C -0.168 176.189 176.300 0.096 0.000 1.130 359 M CA 0.152 55.499 55.300 0.078 0.000 1.055 359 M CB -0.170 32.494 32.600 0.106 0.000 1.457 359 M HN 0.104 nan 8.290 nan 0.000 0.488 360 K N 1.491 121.953 120.400 0.104 0.000 3.244 360 K HA -0.154 4.167 4.320 0.002 0.000 0.270 360 K C -0.568 176.111 176.600 0.133 0.000 1.016 360 K CA -0.120 56.230 56.287 0.105 0.000 0.754 360 K CB -1.968 30.593 32.500 0.101 0.000 1.326 360 K HN 0.220 nan 8.250 nan 0.000 0.465 361 L N 2.013 123.328 121.223 0.154 0.000 2.660 361 L HA -0.043 4.298 4.340 0.002 0.000 0.272 361 L C 0.389 177.373 176.870 0.191 0.000 1.194 361 L CA 1.106 56.037 54.840 0.152 0.000 0.945 361 L CB 0.190 42.300 42.059 0.084 0.000 1.212 361 L HN 0.142 nan 8.230 nan 0.000 0.490 362 E N 4.084 124.401 120.200 0.195 0.000 2.319 362 E HA 0.112 4.463 4.350 0.002 0.000 0.268 362 E C 0.646 177.336 176.600 0.151 0.000 1.050 362 E CA -0.493 56.041 56.400 0.222 0.000 0.878 362 E CB 1.180 31.048 29.700 0.280 0.000 1.066 362 E HN 0.540 nan 8.360 nan 0.000 0.406 363 K N 1.731 122.220 120.400 0.148 0.000 2.089 363 K HA -0.288 4.033 4.320 0.002 0.000 0.210 363 K C 1.198 177.745 176.600 -0.088 0.000 1.048 363 K CA 1.785 58.048 56.287 -0.039 0.000 0.926 363 K CB 0.120 32.649 32.500 0.048 0.000 0.714 363 K HN 0.412 nan 8.250 nan 0.000 0.448 364 E N 0.473 120.589 120.200 -0.139 0.000 2.110 364 E HA -0.171 4.180 4.350 0.002 0.000 0.193 364 E C 1.736 178.109 176.600 -0.379 0.000 0.988 364 E CA 1.549 57.737 56.400 -0.353 0.000 0.804 364 E CB 0.062 29.304 29.700 -0.764 0.000 0.745 364 E HN 0.424 nan 8.360 nan 0.000 0.458 365 E N -0.460 119.583 120.200 -0.262 0.000 2.158 365 E HA -0.118 4.233 4.350 0.002 0.000 0.191 365 E C 1.723 178.259 176.600 -0.106 0.000 0.982 365 E CA 0.546 56.865 56.400 -0.135 0.000 0.823 365 E CB -0.152 29.552 29.700 0.006 0.000 0.766 365 E HN 0.247 nan 8.360 nan 0.000 0.468 366 F N 2.110 121.882 119.950 -0.297 0.000 2.102 366 F HA -0.206 4.322 4.527 0.001 0.000 0.298 366 F C 2.175 177.791 175.800 -0.307 0.000 1.105 366 F CA 1.502 59.265 58.000 -0.395 0.000 1.239 366 F CB -0.595 37.953 39.000 -0.754 0.000 0.991 366 F HN -0.091 nan 8.300 nan 0.000 0.474 367 V N -1.846 117.667 119.914 -0.669 0.000 2.427 367 V HA -0.193 3.928 4.120 0.002 0.000 0.248 367 V C 2.036 177.949 176.094 -0.302 0.000 1.051 367 V CA 2.367 64.280 62.300 -0.645 0.000 1.048 367 V CB -1.808 29.820 31.823 -0.326 0.000 0.666 367 V HN 0.445 nan 8.190 nan 0.000 0.456 368 T N 0.972 115.402 114.554 -0.207 0.000 2.821 368 T HA -0.012 4.339 4.350 0.002 0.000 0.267 368 T C 1.838 176.493 174.700 -0.074 0.000 1.046 368 T CA 1.738 63.781 62.100 -0.095 0.000 1.139 368 T CB -0.352 68.474 68.868 -0.071 0.000 0.871 368 T HN 0.329 nan 8.240 nan 0.000 0.454 369 L N 1.148 122.301 121.223 -0.117 0.000 2.093 369 L HA 0.040 4.381 4.340 0.002 0.000 0.208 369 L C 2.306 179.133 176.870 -0.072 0.000 1.085 369 L CA 1.623 56.421 54.840 -0.070 0.000 0.755 369 L CB -0.560 41.464 42.059 -0.059 0.000 0.904 369 L HN 0.148 nan 8.230 nan 0.000 0.435 370 K N -1.113 119.185 120.400 -0.171 0.000 2.026 370 K HA -0.147 4.174 4.320 0.002 0.000 0.208 370 K C 2.064 178.744 176.600 0.134 0.000 1.048 370 K CA 1.410 57.636 56.287 -0.101 0.000 0.929 370 K CB -0.305 31.984 32.500 -0.351 0.000 0.713 370 K HN 0.352 nan 8.250 nan 0.000 0.439 371 A N 1.393 124.312 122.820 0.166 0.000 1.933 371 A HA -0.152 4.169 4.320 0.002 0.000 0.218 371 A C 2.100 179.714 177.584 0.050 0.000 1.175 371 A CA 1.316 53.416 52.037 0.105 0.000 0.628 371 A CB -0.559 18.449 19.000 0.012 0.000 0.814 371 A HN 0.191 nan 8.150 nan 0.000 0.444 372 I N -0.412 120.178 120.570 0.034 0.000 2.252 372 I HA -0.253 3.918 4.170 0.002 0.000 0.245 372 I C 2.981 179.117 176.117 0.031 0.000 1.102 372 I CA 0.954 62.270 61.300 0.026 0.000 1.385 372 I CB -0.338 37.665 38.000 0.006 0.000 1.064 372 I HN 0.360 nan 8.210 nan 0.000 0.414 373 A N 0.812 123.652 122.820 0.034 0.000 1.908 373 A HA -0.241 4.080 4.320 0.002 0.000 0.218 373 A C 2.261 179.879 177.584 0.057 0.000 1.181 373 A CA 1.684 53.743 52.037 0.036 0.000 0.627 373 A CB -0.867 18.151 19.000 0.030 0.000 0.818 373 A HN 0.393 nan 8.150 nan 0.000 0.445 374 L N -0.168 121.106 121.223 0.085 0.000 2.012 374 L HA -0.099 4.242 4.340 0.002 0.000 0.210 374 L C 2.599 179.533 176.870 0.107 0.000 1.073 374 L CA 2.464 57.369 54.840 0.108 0.000 0.748 374 L CB -0.765 41.360 42.059 0.109 0.000 0.891 374 L HN 0.324 nan 8.230 nan 0.000 0.431 375 A N -1.023 121.850 122.820 0.089 0.000 2.067 375 A HA -0.154 4.167 4.320 0.002 0.000 0.219 375 A C 1.802 179.425 177.584 0.064 0.000 1.158 375 A CA 1.464 53.556 52.037 0.090 0.000 0.661 375 A CB -0.731 18.314 19.000 0.075 0.000 0.801 375 A HN 0.595 nan 8.150 nan 0.000 0.452 376 N N -0.393 118.336 118.700 0.047 0.000 2.380 376 N HA 0.038 4.779 4.740 0.002 0.000 0.255 376 N C 1.205 176.732 175.510 0.028 0.000 1.158 376 N CA 0.680 53.747 53.050 0.029 0.000 0.878 376 N CB -0.043 38.450 38.487 0.011 0.000 1.138 376 N HN 0.335 nan 8.380 nan 0.000 0.509 377 S N -0.602 115.125 115.700 0.045 0.000 2.442 377 S HA -0.109 4.362 4.470 0.002 0.000 0.236 377 S C 0.205 174.820 174.600 0.025 0.000 1.007 377 S CA 0.583 58.809 58.200 0.044 0.000 0.965 377 S CB -0.099 63.147 63.200 0.075 0.000 0.773 377 S HN 0.321 nan 8.310 nan 0.000 0.504 378 D N 0.883 121.293 120.400 0.017 0.000 2.746 378 D HA -0.123 4.518 4.640 0.002 0.000 0.236 378 D C -0.325 175.965 176.300 -0.017 0.000 1.129 378 D CA 0.927 54.926 54.000 -0.002 0.000 0.691 378 D CB -1.830 38.965 40.800 -0.008 0.000 1.077 378 D HN 0.498 nan 8.370 nan 0.000 0.432 379 S N -0.748 114.948 115.700 -0.007 0.000 2.549 379 S HA 0.276 4.747 4.470 0.002 0.000 0.279 379 S C 1.855 176.387 174.600 -0.114 0.000 1.321 379 S CA -0.362 57.818 58.200 -0.033 0.000 1.054 379 S CB 0.756 63.975 63.200 0.032 0.000 0.899 379 S HN 0.172 nan 8.310 nan 0.000 0.497 380 M N 3.548 122.979 119.600 -0.282 0.000 2.156 380 M HA -0.024 4.457 4.480 0.002 0.000 0.264 380 M C 0.624 176.735 176.300 -0.315 0.000 1.067 380 M CA 1.129 56.214 55.300 -0.359 0.000 1.131 380 M CB -0.500 31.782 32.600 -0.531 0.000 1.368 380 M HN 0.631 nan 8.290 nan 0.000 0.416 381 H N 1.324 120.401 119.070 0.013 0.000 3.001 381 H HA 0.274 4.831 4.556 0.002 0.000 0.248 381 H C -0.209 175.122 175.328 0.005 0.000 1.663 381 H CA 0.053 56.106 56.048 0.008 0.000 1.258 381 H CB -0.858 28.910 29.762 0.009 0.000 1.547 381 H HN 0.207 nan 8.280 nan 0.000 0.557 382 I N 1.254 121.854 120.570 0.050 0.000 2.428 382 I HA 0.019 4.190 4.170 0.002 0.000 0.289 382 I C 1.357 177.489 176.117 0.024 0.000 1.019 382 I CA -0.046 61.274 61.300 0.034 0.000 1.351 382 I CB 1.644 39.651 38.000 0.011 0.000 1.412 382 I HN 0.316 nan 8.210 nan 0.000 0.513 383 E N 2.921 123.129 120.200 0.013 0.000 2.022 383 E HA -0.117 4.234 4.350 0.002 0.000 0.193 383 E C 0.117 176.714 176.600 -0.006 0.000 0.969 383 E CA 0.704 57.105 56.400 0.003 0.000 0.834 383 E CB 0.183 29.878 29.700 -0.008 0.000 0.798 383 E HN 0.499 nan 8.360 nan 0.000 0.467 384 D N 0.966 121.356 120.400 -0.016 0.000 2.558 384 D HA 0.020 4.661 4.640 0.002 0.000 0.221 384 D C 0.835 177.126 176.300 -0.014 0.000 1.143 384 D CA -0.020 53.969 54.000 -0.019 0.000 1.010 384 D CB 0.685 41.467 40.800 -0.030 0.000 1.068 384 D HN -0.091 nan 8.370 nan 0.000 0.511 385 V N 3.274 123.183 119.914 -0.007 0.000 2.278 385 V HA -0.325 3.796 4.120 0.002 0.000 0.251 385 V C 2.724 178.817 176.094 -0.003 0.000 1.062 385 V CA 2.741 65.039 62.300 -0.003 0.000 1.038 385 V CB -0.963 30.859 31.823 -0.002 0.000 0.646 385 V HN 0.671 nan 8.190 nan 0.000 0.447 386 E N -0.190 120.007 120.200 -0.004 0.000 2.110 386 E HA -0.170 4.181 4.350 0.002 0.000 0.193 386 E C 2.191 178.788 176.600 -0.005 0.000 0.988 386 E CA 1.715 58.114 56.400 -0.003 0.000 0.804 386 E CB -0.823 28.875 29.700 -0.005 0.000 0.745 386 E HN 0.742 nan 8.360 nan 0.000 0.458 387 A N 0.160 122.972 122.820 -0.012 0.000 1.969 387 A HA 0.101 4.422 4.320 0.002 0.000 0.218 387 A C 2.650 180.226 177.584 -0.013 0.000 1.169 387 A CA 1.542 53.568 52.037 -0.018 0.000 0.635 387 A CB -0.240 18.740 19.000 -0.033 0.000 0.810 387 A HN 0.432 nan 8.150 nan 0.000 0.445 388 V N -0.375 119.535 119.914 -0.008 0.000 2.591 388 V HA -0.190 3.931 4.120 0.002 0.000 0.249 388 V C 2.640 178.746 176.094 0.019 0.000 1.053 388 V CA 2.110 64.414 62.300 0.006 0.000 1.068 388 V CB -0.378 31.451 31.823 0.009 0.000 0.689 388 V HN 0.704 nan 8.190 nan 0.000 0.462 389 Q N 0.691 120.501 119.800 0.016 0.000 2.119 389 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 389 Q C 2.136 178.153 176.000 0.028 0.000 0.972 389 Q CA 1.784 57.601 55.803 0.023 0.000 0.847 389 Q CB -0.282 28.467 28.738 0.018 0.000 0.903 389 Q HN 0.545 nan 8.270 nan 0.000 0.433 390 K N -0.720 119.690 120.400 0.018 0.000 2.097 390 K HA -0.100 4.221 4.320 0.002 0.000 0.205 390 K C 1.827 178.441 176.600 0.023 0.000 1.050 390 K CA 0.995 57.291 56.287 0.016 0.000 0.938 390 K CB -0.173 32.330 32.500 0.004 0.000 0.718 390 K HN 0.276 nan 8.250 nan 0.000 0.442 391 L N 1.480 122.719 121.223 0.026 0.000 2.056 391 L HA -0.186 4.155 4.340 0.002 0.000 0.207 391 L C 1.913 178.813 176.870 0.051 0.000 1.078 391 L CA 1.695 56.557 54.840 0.036 0.000 0.749 391 L CB -0.400 41.687 42.059 0.046 0.000 0.901 391 L HN 0.200 nan 8.230 nan 0.000 0.433 392 Q N -0.537 119.296 119.800 0.055 0.000 2.084 392 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 392 Q C 1.813 177.878 176.000 0.108 0.000 0.978 392 Q CA 1.767 57.612 55.803 0.070 0.000 0.844 392 Q CB -0.273 28.501 28.738 0.059 0.000 0.898 392 Q HN 0.569 nan 8.270 nan 0.000 0.426 393 D N 0.066 120.521 120.400 0.092 0.000 2.144 393 D HA -0.108 4.533 4.640 0.002 0.000 0.200 393 D C 2.019 178.359 176.300 0.066 0.000 0.978 393 D CA 0.811 54.866 54.000 0.093 0.000 0.833 393 D CB -0.135 40.691 40.800 0.044 0.000 0.961 393 D HN 0.046 nan 8.370 nan 0.000 0.470 394 V N 1.237 121.180 119.914 0.049 0.000 2.295 394 V HA -0.216 3.905 4.120 0.002 0.000 0.246 394 V C 2.604 178.730 176.094 0.053 0.000 1.049 394 V CA 1.236 63.557 62.300 0.035 0.000 1.024 394 V CB -0.413 31.423 31.823 0.022 0.000 0.648 394 V HN 0.190 nan 8.190 nan 0.000 0.447 395 L N -0.870 120.396 121.223 0.071 0.000 2.109 395 L HA -0.163 4.178 4.340 0.002 0.000 0.207 395 L C 2.506 179.456 176.870 0.133 0.000 1.086 395 L CA 1.930 56.816 54.840 0.078 0.000 0.760 395 L CB -0.875 41.219 42.059 0.059 0.000 0.910 395 L HN 0.479 nan 8.230 nan 0.000 0.437 396 H N 0.176 119.262 119.070 0.026 0.000 2.353 396 H HA -0.216 4.341 4.556 0.001 0.000 0.300 396 H C 2.296 177.645 175.328 0.035 0.000 1.090 396 H CA 1.635 57.701 56.048 0.030 0.000 1.327 396 H CB 0.360 30.137 29.762 0.025 0.000 1.383 396 H HN 0.344 nan 8.280 nan 0.000 0.508 397 E N 0.264 120.493 120.200 0.048 0.000 2.077 397 E HA -0.167 4.184 4.350 0.002 0.000 0.193 397 E C 2.336 178.966 176.600 0.050 0.000 0.989 397 E CA 0.795 57.180 56.400 -0.026 0.000 0.800 397 E CB -0.126 29.555 29.700 -0.032 0.000 0.746 397 E HN 0.580 nan 8.360 nan 0.000 0.452 398 A N 1.175 124.042 122.820 0.079 0.000 1.908 398 A HA -0.188 4.133 4.320 0.002 0.000 0.218 398 A C 2.137 179.805 177.584 0.140 0.000 1.181 398 A CA 1.374 53.471 52.037 0.099 0.000 0.627 398 A CB -0.652 18.397 19.000 0.081 0.000 0.818 398 A HN 0.388 nan 8.150 nan 0.000 0.445 399 L N -0.206 121.106 121.223 0.147 0.000 2.046 399 L HA -0.187 4.154 4.340 0.002 0.000 0.208 399 L C 2.394 179.380 176.870 0.193 0.000 1.077 399 L CA 2.285 57.232 54.840 0.178 0.000 0.747 399 L CB -0.738 41.421 42.059 0.166 0.000 0.896 399 L HN 0.507 nan 8.230 nan 0.000 0.432 400 Q N -0.700 119.190 119.800 0.151 0.000 2.046 400 Q HA -0.208 4.133 4.340 0.002 0.000 0.200 400 Q C 1.894 177.934 176.000 0.066 0.000 0.975 400 Q CA 1.677 57.536 55.803 0.094 0.000 0.836 400 Q CB -0.191 28.561 28.738 0.023 0.000 0.896 400 Q HN 0.528 nan 8.270 nan 0.000 0.428 401 D N -0.115 120.331 120.400 0.076 0.000 2.116 401 D HA -0.195 4.446 4.640 0.002 0.000 0.193 401 D C 1.589 177.915 176.300 0.042 0.000 0.998 401 D CA 1.137 55.172 54.000 0.059 0.000 0.836 401 D CB -0.357 40.503 40.800 0.100 0.000 0.951 401 D HN 0.241 nan 8.370 nan 0.000 0.449 402 Y N 1.792 122.110 120.300 0.030 0.000 2.145 402 Y HA -0.189 4.363 4.550 0.004 0.000 0.286 402 Y C 2.037 177.932 175.900 -0.008 0.000 1.145 402 Y CA 1.552 59.675 58.100 0.039 0.000 1.148 402 Y CB -0.014 38.519 38.460 0.120 0.000 0.981 402 Y HN -0.117 nan 8.280 nan 0.000 0.507 403 E N 0.126 120.343 120.200 0.028 0.000 2.204 403 E HA -0.154 4.197 4.350 0.002 0.000 0.195 403 E C 2.245 178.786 176.600 -0.098 0.000 0.990 403 E CA 1.018 57.409 56.400 -0.014 0.000 0.821 403 E CB -0.516 29.226 29.700 0.072 0.000 0.750 403 E HN 0.603 nan 8.360 nan 0.000 0.477 404 A N 0.646 123.385 122.820 -0.136 0.000 1.935 404 A HA 0.103 4.424 4.320 0.002 0.000 0.214 404 A C 2.393 179.813 177.584 -0.273 0.000 1.178 404 A CA 1.309 53.258 52.037 -0.146 0.000 0.640 404 A CB -0.544 18.399 19.000 -0.096 0.000 0.825 404 A HN 0.307 nan 8.150 nan 0.000 0.447 405 G N -1.458 107.046 108.800 -0.492 0.000 2.551 405 G HA2 0.025 3.986 3.960 0.002 0.000 0.216 405 G HA3 0.025 3.986 3.960 0.002 0.000 0.216 405 G C 1.483 175.815 174.900 -0.946 0.000 1.137 405 G CA 1.164 45.784 45.100 -0.801 0.000 0.798 405 G HN 0.500 nan 8.290 nan 0.000 0.536 406 Q N -0.459 118.809 119.800 -0.886 0.000 2.317 406 Q HA 0.141 4.482 4.340 0.002 0.000 0.220 406 Q C 0.503 176.108 176.000 -0.657 0.000 0.873 406 Q CA 0.270 55.651 55.803 -0.702 0.000 0.936 406 Q CB 0.301 28.482 28.738 -0.929 0.000 1.105 406 Q HN 0.504 nan 8.270 nan 0.000 0.520 407 H N -0.246 118.649 119.070 -0.293 0.000 2.779 407 H HA 0.230 4.789 4.556 0.006 0.000 0.230 407 H C 0.362 175.627 175.328 -0.106 0.000 1.365 407 H CA -0.042 55.917 56.048 -0.149 0.000 1.086 407 H CB 0.319 30.019 29.762 -0.103 0.000 2.038 407 H HN 0.240 nan 8.280 nan 0.000 0.558 408 M N 0.325 119.891 119.600 -0.057 0.000 2.260 408 M HA -0.212 4.269 4.480 0.002 0.000 0.261 408 M C 1.742 178.040 176.300 -0.003 0.000 1.066 408 M CA 1.873 57.150 55.300 -0.038 0.000 1.082 408 M CB -0.053 32.513 32.600 -0.057 0.000 1.388 408 M HN 0.322 nan 8.290 nan 0.000 0.419 409 E N -0.181 120.027 120.200 0.013 0.000 2.265 409 E HA -0.134 4.217 4.350 0.002 0.000 0.196 409 E C 0.396 177.018 176.600 0.037 0.000 0.996 409 E CA 0.964 57.380 56.400 0.026 0.000 0.832 409 E CB -0.209 29.513 29.700 0.037 0.000 0.756 409 E HN 0.263 nan 8.360 nan 0.000 0.491 410 D N -0.132 120.299 120.400 0.052 0.000 2.375 410 D HA 0.118 4.759 4.640 0.002 0.000 0.259 410 D C -1.934 174.383 176.300 0.028 0.000 1.235 410 D CA -2.504 51.519 54.000 0.038 0.000 0.924 410 D CB 1.157 41.980 40.800 0.038 0.000 1.143 410 D HN -0.173 nan 8.370 nan 0.000 0.529 411 P HA -0.066 nan 4.420 nan 0.000 0.228 411 P C 0.868 178.178 177.300 0.017 0.000 1.151 411 P CA 0.394 63.501 63.100 0.012 0.000 0.770 411 P CB 0.483 32.187 31.700 0.007 0.000 0.786 412 R N -0.825 119.685 120.500 0.017 0.000 2.468 412 R HA 0.216 4.557 4.340 0.002 0.000 0.280 412 R C 2.351 178.662 176.300 0.017 0.000 0.963 412 R CA -0.228 55.884 56.100 0.019 0.000 1.083 412 R CB -0.163 30.146 30.300 0.015 0.000 1.200 412 R HN -0.017 nan 8.270 nan 0.000 0.541 413 R N 0.393 120.899 120.500 0.010 0.000 2.081 413 R HA -0.103 4.238 4.340 0.002 0.000 0.235 413 R C 1.899 178.210 176.300 0.018 0.000 1.131 413 R CA 1.676 57.772 56.100 -0.007 0.000 0.960 413 R CB -0.104 30.156 30.300 -0.068 0.000 0.856 413 R HN 0.211 nan 8.270 nan 0.000 0.436 414 A N 0.200 123.046 122.820 0.042 0.000 1.892 414 A HA -0.137 4.184 4.320 0.002 0.000 0.218 414 A C 2.341 179.959 177.584 0.057 0.000 1.188 414 A CA 1.932 54.014 52.037 0.074 0.000 0.631 414 A CB -1.391 17.676 19.000 0.112 0.000 0.822 414 A HN 0.577 nan 8.150 nan 0.000 0.447 415 G N -0.535 108.295 108.800 0.049 0.000 2.422 415 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 415 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 415 G C 1.657 176.569 174.900 0.019 0.000 1.146 415 G CA 1.123 46.241 45.100 0.031 0.000 0.769 415 G HN 0.602 nan 8.290 nan 0.000 0.547 416 K N -0.504 119.908 120.400 0.020 0.000 2.147 416 K HA 0.034 4.355 4.320 0.002 0.000 0.205 416 K C 2.601 179.220 176.600 0.031 0.000 1.049 416 K CA 0.943 57.239 56.287 0.015 0.000 0.936 416 K CB -0.163 32.344 32.500 0.012 0.000 0.722 416 K HN 0.185 nan 8.250 nan 0.000 0.446 417 M N 0.633 120.265 119.600 0.054 0.000 2.099 417 M HA -0.097 4.384 4.480 0.002 0.000 0.262 417 M C 2.178 178.523 176.300 0.074 0.000 1.067 417 M CA 1.540 56.900 55.300 0.099 0.000 1.124 417 M CB -0.753 31.905 32.600 0.097 0.000 1.353 417 M HN 0.147 nan 8.290 nan 0.000 0.410 418 L N -0.772 120.466 121.223 0.025 0.000 2.131 418 L HA -0.168 4.173 4.340 0.002 0.000 0.210 418 L C 2.312 179.179 176.870 -0.006 0.000 1.092 418 L CA 0.905 55.738 54.840 -0.011 0.000 0.759 418 L CB -0.537 41.482 42.059 -0.066 0.000 0.903 418 L HN 0.302 nan 8.230 nan 0.000 0.435 419 M N -0.531 119.067 119.600 -0.004 0.000 2.686 419 M HA -0.084 4.397 4.480 0.002 0.000 0.246 419 M C 1.853 178.137 176.300 -0.027 0.000 1.096 419 M CA 1.302 56.593 55.300 -0.015 0.000 1.076 419 M CB -0.382 32.208 32.600 -0.016 0.000 1.504 419 M HN 0.377 nan 8.290 nan 0.000 0.524 420 T N -2.921 111.624 114.554 -0.016 0.000 3.044 420 T HA 0.159 4.510 4.350 0.002 0.000 0.250 420 T C 1.565 176.262 174.700 -0.004 0.000 1.081 420 T CA -0.007 62.059 62.100 -0.057 0.000 1.040 420 T CB -0.208 68.586 68.868 -0.123 0.000 0.962 420 T HN 0.322 nan 8.240 nan 0.000 0.506 421 L N 0.980 122.217 121.223 0.024 0.000 2.079 421 L HA 0.021 4.362 4.340 0.002 0.000 0.210 421 L C -0.446 176.427 176.870 0.005 0.000 1.081 421 L CA 1.306 56.162 54.840 0.027 0.000 0.752 421 L CB -1.604 40.462 42.059 0.013 0.000 0.896 421 L HN 0.238 nan 8.230 nan 0.000 0.433 422 P HA -0.202 nan 4.420 nan 0.000 0.215 422 P C 1.763 179.053 177.300 -0.017 0.000 1.153 422 P CA 1.116 64.208 63.100 -0.014 0.000 0.853 422 P CB 0.052 31.741 31.700 -0.019 0.000 0.788 423 L N -1.039 120.168 121.223 -0.027 0.000 2.141 423 L HA -0.068 4.273 4.340 0.002 0.000 0.209 423 L C 2.005 178.866 176.870 -0.016 0.000 1.094 423 L CA 1.537 56.358 54.840 -0.031 0.000 0.763 423 L CB -1.486 40.538 42.059 -0.059 0.000 0.908 423 L HN -0.128 nan 8.230 nan 0.000 0.437 424 L N -0.248 120.975 121.223 0.000 0.000 2.027 424 L HA -0.151 4.190 4.340 0.002 0.000 0.206 424 L C 2.709 179.576 176.870 -0.004 0.000 1.074 424 L CA 1.936 56.788 54.840 0.020 0.000 0.745 424 L CB -0.799 41.294 42.059 0.058 0.000 0.898 424 L HN 0.336 nan 8.230 nan 0.000 0.433 425 R N -0.279 120.216 120.500 -0.008 0.000 2.073 425 R HA -0.206 4.135 4.340 0.002 0.000 0.234 425 R C 2.384 178.671 176.300 -0.021 0.000 1.134 425 R CA 2.152 58.241 56.100 -0.019 0.000 0.952 425 R CB -0.781 29.511 30.300 -0.014 0.000 0.850 425 R HN 0.661 nan 8.270 nan 0.000 0.433 426 Q N -0.645 119.147 119.800 -0.014 0.000 2.002 426 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 426 Q C 1.650 177.646 176.000 -0.006 0.000 0.988 426 Q CA 2.656 58.453 55.803 -0.009 0.000 0.843 426 Q CB -0.314 28.419 28.738 -0.009 0.000 0.908 426 Q HN 0.439 nan 8.270 nan 0.000 0.420 427 T N 0.477 115.028 114.554 -0.005 0.000 2.759 427 T HA -0.140 4.211 4.350 0.002 0.000 0.269 427 T C 2.028 176.726 174.700 -0.004 0.000 1.042 427 T CA 1.451 63.552 62.100 0.002 0.000 1.140 427 T CB -0.251 68.619 68.868 0.003 0.000 0.864 427 T HN 0.276 nan 8.240 nan 0.000 0.455 428 S N 1.356 117.037 115.700 -0.032 0.000 2.368 428 S HA -0.125 4.346 4.470 0.002 0.000 0.224 428 S C 2.578 177.130 174.600 -0.080 0.000 1.029 428 S CA 1.686 59.837 58.200 -0.082 0.000 0.988 428 S CB -0.697 62.428 63.200 -0.124 0.000 0.838 428 S HN 0.846 nan 8.310 nan 0.000 0.462 429 T N 0.615 115.140 114.554 -0.048 0.000 2.915 429 T HA 0.002 4.353 4.350 0.002 0.000 0.269 429 T C 1.628 176.340 174.700 0.019 0.000 1.071 429 T CA 1.284 63.368 62.100 -0.027 0.000 1.132 429 T CB -0.223 68.634 68.868 -0.018 0.000 0.878 429 T HN 0.343 nan 8.240 nan 0.000 0.479 430 K N 1.462 121.882 120.400 0.033 0.000 2.057 430 K HA 0.190 4.511 4.320 0.002 0.000 0.206 430 K C 2.558 179.237 176.600 0.133 0.000 1.050 430 K CA 1.010 57.341 56.287 0.073 0.000 0.935 430 K CB -0.595 31.941 32.500 0.058 0.000 0.715 430 K HN 0.380 nan 8.250 nan 0.000 0.439 431 A N 0.372 123.264 122.820 0.119 0.000 1.898 431 A HA -0.078 4.243 4.320 0.002 0.000 0.216 431 A C 2.204 179.980 177.584 0.321 0.000 1.181 431 A CA 1.478 53.648 52.037 0.222 0.000 0.620 431 A CB -0.605 18.482 19.000 0.144 0.000 0.819 431 A HN 0.153 nan 8.150 nan 0.000 0.442 432 V N -0.028 119.974 119.914 0.147 0.000 2.407 432 V HA -0.268 3.853 4.120 0.002 0.000 0.248 432 V C 2.742 178.997 176.094 0.268 0.000 1.055 432 V CA 2.356 64.761 62.300 0.175 0.000 1.049 432 V CB -0.665 31.177 31.823 0.032 0.000 0.662 432 V HN 0.702 nan 8.190 nan 0.000 0.455 433 Q N -0.391 119.531 119.800 0.203 0.000 2.083 433 Q HA -0.199 4.142 4.340 0.002 0.000 0.198 433 Q C 2.264 178.421 176.000 0.261 0.000 0.969 433 Q CA 1.762 57.679 55.803 0.191 0.000 0.838 433 Q CB -0.579 28.226 28.738 0.112 0.000 0.900 433 Q HN 0.745 nan 8.270 nan 0.000 0.436 434 H N -0.777 118.385 119.070 0.152 0.000 2.353 434 H HA -0.124 4.434 4.556 0.002 0.000 0.300 434 H C 1.099 176.416 175.328 -0.018 0.000 1.090 434 H CA 1.657 57.730 56.048 0.042 0.000 1.327 434 H CB -0.216 29.534 29.762 -0.019 0.000 1.383 434 H HN 0.356 nan 8.280 nan 0.000 0.508 435 F N -0.580 119.614 119.950 0.407 0.000 2.661 435 F HA -0.063 4.465 4.527 0.002 0.000 0.298 435 F C 2.202 178.166 175.800 0.273 0.000 1.137 435 F CA 0.385 58.610 58.000 0.376 0.000 1.454 435 F CB -0.283 38.998 39.000 0.468 0.000 1.103 435 F HN 0.181 nan 8.300 nan 0.000 0.577 436 Y N 0.689 121.128 120.300 0.232 0.000 2.314 436 Y HA -0.081 4.470 4.550 0.002 0.000 0.294 436 Y C 1.899 177.838 175.900 0.065 0.000 1.119 436 Y CA 1.525 59.703 58.100 0.131 0.000 1.179 436 Y CB -0.720 37.801 38.460 0.103 0.000 1.025 436 Y HN 0.004 nan 8.280 nan 0.000 0.541 437 N N -0.082 118.664 118.700 0.077 0.000 2.166 437 N HA -0.177 4.564 4.740 0.002 0.000 0.186 437 N C 1.525 176.961 175.510 -0.124 0.000 1.019 437 N CA 1.189 54.198 53.050 -0.070 0.000 0.856 437 N CB -0.023 38.402 38.487 -0.103 0.000 0.993 437 N HN 0.236 nan 8.380 nan 0.000 0.426 438 I N 1.873 122.387 120.570 -0.094 0.000 2.315 438 I HA -0.215 3.956 4.170 0.002 0.000 0.248 438 I C 2.382 178.490 176.117 -0.017 0.000 1.117 438 I CA 1.197 62.463 61.300 -0.057 0.000 1.404 438 I CB -0.948 37.045 38.000 -0.012 0.000 1.071 438 I HN 0.191 nan 8.210 nan 0.000 0.419 439 K N 1.298 121.690 120.400 -0.012 0.000 2.026 439 K HA -0.160 4.161 4.320 0.002 0.000 0.208 439 K C 2.216 178.728 176.600 -0.146 0.000 1.048 439 K CA 1.264 57.520 56.287 -0.052 0.000 0.929 439 K CB -0.049 32.389 32.500 -0.104 0.000 0.713 439 K HN 0.263 nan 8.250 nan 0.000 0.439 440 L N 0.698 121.770 121.223 -0.252 0.000 2.056 440 L HA -0.140 4.201 4.340 0.002 0.000 0.207 440 L C 2.184 178.984 176.870 -0.118 0.000 1.078 440 L CA 1.318 56.026 54.840 -0.219 0.000 0.749 440 L CB -0.383 41.519 42.059 -0.261 0.000 0.901 440 L HN 0.241 nan 8.230 nan 0.000 0.433 441 E N 0.124 120.264 120.200 -0.099 0.000 2.333 441 E HA -0.144 4.207 4.350 0.002 0.000 0.198 441 E C 1.607 178.178 176.600 -0.049 0.000 1.007 441 E CA 0.622 56.983 56.400 -0.067 0.000 0.845 441 E CB -0.188 29.472 29.700 -0.067 0.000 0.766 441 E HN 0.577 nan 8.360 nan 0.000 0.507 442 G N 1.111 109.883 108.800 -0.048 0.000 2.230 442 G HA2 -0.423 3.538 3.960 0.002 0.000 0.270 442 G HA3 -0.423 3.538 3.960 0.002 0.000 0.270 442 G C 0.917 175.805 174.900 -0.020 0.000 0.987 442 G CA 1.245 46.326 45.100 -0.032 0.000 0.664 442 G HN 0.315 nan 8.290 nan 0.000 0.539 443 K N -0.826 119.563 120.400 -0.018 0.000 2.366 443 K HA 0.245 4.566 4.320 0.002 0.000 0.198 443 K C 0.650 177.248 176.600 -0.004 0.000 1.044 443 K CA 0.681 56.960 56.287 -0.012 0.000 0.973 443 K CB 0.525 33.017 32.500 -0.014 0.000 0.767 443 K HN 0.330 nan 8.250 nan 0.000 0.475 444 V N 3.714 123.633 119.914 0.008 0.000 2.448 444 V HA 0.212 4.333 4.120 0.002 0.000 0.295 444 V C -2.287 173.821 176.094 0.023 0.000 1.025 444 V CA -2.059 60.254 62.300 0.022 0.000 0.859 444 V CB 1.565 33.420 31.823 0.053 0.000 0.988 444 V HN 0.081 nan 8.190 nan 0.000 0.431 445 P HA 0.504 nan 4.420 nan 0.000 0.280 445 P C -1.123 176.154 177.300 -0.039 0.000 1.244 445 P CA -0.368 62.710 63.100 -0.036 0.000 0.784 445 P CB 1.195 32.853 31.700 -0.070 0.000 0.913 446 M N 1.592 121.171 119.600 -0.035 0.000 2.550 446 M HA 0.362 4.843 4.480 0.002 0.000 0.292 446 M C 0.302 176.563 176.300 -0.065 0.000 1.221 446 M CA -0.849 54.466 55.300 0.026 0.000 0.873 446 M CB 2.201 34.966 32.600 0.274 0.000 1.727 446 M HN 0.319 nan 8.290 nan 0.000 0.459 447 H N 0.868 119.987 119.070 0.081 0.000 2.597 447 H HA 0.240 4.797 4.556 0.002 0.000 0.370 447 H C 0.248 175.623 175.328 0.077 0.000 1.281 447 H CA 0.177 56.260 56.048 0.059 0.000 1.422 447 H CB 1.054 30.834 29.762 0.030 0.000 1.524 447 H HN 0.612 nan 8.280 nan 0.000 0.607 448 K N 0.275 120.773 120.400 0.164 0.000 2.057 448 K HA -0.153 4.168 4.320 0.002 0.000 0.207 448 K C 2.016 178.649 176.600 0.055 0.000 1.049 448 K CA 0.937 57.274 56.287 0.084 0.000 0.931 448 K CB -0.063 32.472 32.500 0.058 0.000 0.714 448 K HN 0.207 nan 8.250 nan 0.000 0.440 449 L N 0.763 122.026 121.223 0.067 0.000 1.976 449 L HA -0.137 4.204 4.340 0.002 0.000 0.209 449 L C 2.107 178.953 176.870 -0.039 0.000 1.071 449 L CA 1.545 56.385 54.840 0.001 0.000 0.746 449 L CB -0.713 41.349 42.059 0.006 0.000 0.890 449 L HN 0.090 nan 8.230 nan 0.000 0.432 450 F N -0.888 118.998 119.950 -0.107 0.000 2.192 450 F HA -0.252 4.276 4.527 0.001 0.000 0.301 450 F C 2.001 177.717 175.800 -0.139 0.000 1.079 450 F CA 1.396 59.299 58.000 -0.161 0.000 1.303 450 F CB -0.200 38.777 39.000 -0.039 0.000 1.024 450 F HN 0.138 nan 8.300 nan 0.000 0.494 451 L N 0.516 121.713 121.223 -0.044 0.000 2.072 451 L HA -0.129 4.212 4.340 0.002 0.000 0.205 451 L C 2.433 179.215 176.870 -0.148 0.000 1.079 451 L CA 1.666 56.452 54.840 -0.091 0.000 0.752 451 L CB -1.392 40.680 42.059 0.021 0.000 0.906 451 L HN 0.235 nan 8.230 nan 0.000 0.436 452 E N -1.140 118.979 120.200 -0.136 0.000 2.118 452 E HA -0.245 4.106 4.350 0.002 0.000 0.195 452 E C 2.096 178.563 176.600 -0.222 0.000 0.992 452 E CA 1.165 57.484 56.400 -0.135 0.000 0.804 452 E CB 0.125 29.759 29.700 -0.110 0.000 0.741 452 E HN 0.285 nan 8.360 nan 0.000 0.458 453 M N -0.015 119.324 119.600 -0.435 0.000 2.200 453 M HA -0.091 4.390 4.480 0.002 0.000 0.265 453 M C 2.312 178.391 176.300 -0.369 0.000 1.066 453 M CA 1.034 55.920 55.300 -0.691 0.000 1.127 453 M CB -0.730 30.863 32.600 -1.679 0.000 1.379 453 M HN 0.189 nan 8.290 nan 0.000 0.420 454 L N 0.121 121.155 121.223 -0.315 0.000 2.056 454 L HA -0.169 4.172 4.340 0.002 0.000 0.207 454 L C 3.049 179.974 176.870 0.092 0.000 1.078 454 L CA 1.733 56.579 54.840 0.010 0.000 0.749 454 L CB -1.327 40.715 42.059 -0.027 0.000 0.901 454 L HN 0.394 nan 8.230 nan 0.000 0.433 455 E N 1.062 121.286 120.200 0.040 0.000 2.031 455 E HA -0.031 4.320 4.350 0.002 0.000 0.193 455 E C 1.356 177.979 176.600 0.039 0.000 0.994 455 E CA 0.700 57.147 56.400 0.078 0.000 0.800 455 E CB -0.957 28.765 29.700 0.037 0.000 0.752 455 E HN 0.516 nan 8.360 nan 0.000 0.447 456 A N 0.313 123.135 122.820 0.005 0.000 2.602 456 A HA 0.364 4.685 4.320 0.002 0.000 0.256 456 A C 0.933 178.542 177.584 0.042 0.000 0.956 456 A CA 1.014 53.060 52.037 0.016 0.000 0.878 456 A CB -1.100 17.912 19.000 0.020 0.000 0.834 456 A HN 1.192 nan 8.150 nan 0.000 0.473 457 K N 3.112 123.531 120.400 0.032 0.000 2.228 457 K HA 0.503 4.824 4.320 0.002 0.000 0.284 457 K C -0.211 176.479 176.600 0.150 0.000 1.088 457 K CA 0.280 56.600 56.287 0.055 0.000 0.941 457 K CB -0.145 32.366 32.500 0.019 0.000 1.158 457 K HN 0.913 nan 8.250 nan 0.000 0.438 458 V N 0.000 119.990 119.914 0.127 0.000 2.409 458 V HA 0.000 4.121 4.120 0.002 0.000 0.244 458 V CA 0.000 62.384 62.300 0.140 0.000 1.235 458 V CB 0.000 31.904 31.823 0.135 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556