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 2zas_1_A DATA FIRST_RESID 232 DATA SEQUENCE KPYNKIVSHL LVAEPEKIYA MPDPTVPDSD IKALTTLCDL ADRELVVIIG DATA SEQUENCE WAKHIPGFST LSLADQMSLL QSAWMEILIL GVVYRSLSFE DELVYADDYI DATA SEQUENCE MDEDQSKLAG LLDLNNAILQ LVKKYKSMKL EKEEFVTLKA IALANSDSMH DATA SEQUENCE IEDVEAVQKL QDVLHEALQD YEAGQHMEDP RRAGKMLMTL PLLRQTSTKA DATA SEQUENCE VQHFYNIKLE GKVPMHKLFL EMLEAKV 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 232 K HA 0.000 nan 4.320 nan 0.000 0.191 232 K C 0.000 176.625 176.600 0.042 0.000 0.988 232 K CA 0.000 56.308 56.287 0.035 0.000 0.838 232 K CB 0.000 32.512 32.500 0.020 0.000 1.064 233 P HA -0.107 nan 4.420 nan 0.000 0.216 233 P C 0.010 177.345 177.300 0.059 0.000 1.153 233 P CA 1.424 64.524 63.100 -0.000 0.000 0.848 233 P CB -0.087 31.573 31.700 -0.067 0.000 0.787 234 Y N -4.215 116.111 120.300 0.043 0.000 3.005 234 Y HA 0.184 4.733 4.550 -0.002 0.000 0.408 234 Y C -0.947 175.014 175.900 0.102 0.000 1.148 234 Y CA -1.396 56.751 58.100 0.078 0.000 1.235 234 Y CB -0.358 38.174 38.460 0.120 0.000 1.602 234 Y HN -0.224 nan 8.280 nan 0.000 0.479 235 N N 2.161 121.187 118.700 0.544 0.000 2.292 235 N HA -0.097 4.642 4.740 -0.002 0.000 0.258 235 N C 0.605 176.280 175.510 0.274 0.000 1.261 235 N CA 0.742 53.989 53.050 0.329 0.000 0.845 235 N CB 1.401 40.063 38.487 0.292 0.000 1.064 235 N HN 0.770 nan 8.380 nan 0.000 0.471 236 K N 4.841 125.326 120.400 0.142 0.000 2.057 236 K HA 0.017 4.336 4.320 -0.002 0.000 0.206 236 K C 1.860 178.530 176.600 0.117 0.000 1.050 236 K CA 1.162 57.506 56.287 0.095 0.000 0.935 236 K CB -0.143 32.378 32.500 0.035 0.000 0.715 236 K HN 0.662 nan 8.250 nan 0.000 0.439 237 I N 0.067 120.697 120.570 0.100 0.000 2.163 237 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 237 I C 2.002 178.194 176.117 0.125 0.000 1.085 237 I CA 1.122 62.483 61.300 0.101 0.000 1.347 237 I CB -0.302 37.734 38.000 0.061 0.000 1.044 237 I HN -0.043 nan 8.210 nan 0.000 0.408 238 V N 0.247 120.235 119.914 0.123 0.000 2.287 238 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 238 V C 2.540 178.728 176.094 0.155 0.000 1.053 238 V CA 2.243 64.590 62.300 0.079 0.000 1.027 238 V CB -0.662 31.152 31.823 -0.015 0.000 0.646 238 V HN 0.385 nan 8.190 nan 0.000 0.447 239 S N -1.055 114.799 115.700 0.256 0.000 2.359 239 S HA -0.290 4.179 4.470 -0.002 0.000 0.224 239 S C 1.961 176.636 174.600 0.125 0.000 1.035 239 S CA 2.046 60.359 58.200 0.188 0.000 1.018 239 S CB -0.491 62.764 63.200 0.092 0.000 0.876 239 S HN 0.796 nan 8.310 nan 0.000 0.448 240 H N 1.558 120.646 119.070 0.029 0.000 2.319 240 H HA 0.035 4.590 4.556 -0.002 0.000 0.299 240 H C 1.874 177.190 175.328 -0.020 0.000 1.092 240 H CA 1.639 57.685 56.048 -0.003 0.000 1.302 240 H CB -0.481 29.280 29.762 -0.002 0.000 1.373 240 H HN 0.261 nan 8.280 nan 0.000 0.497 241 L N -0.354 120.862 121.223 -0.012 0.000 2.079 241 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 241 L C 2.607 179.447 176.870 -0.050 0.000 1.081 241 L CA 0.972 55.777 54.840 -0.058 0.000 0.752 241 L CB -0.481 41.576 42.059 -0.003 0.000 0.896 241 L HN 0.315 nan 8.230 nan 0.000 0.433 242 L N -0.229 120.977 121.223 -0.028 0.000 2.012 242 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 242 L C 2.593 179.438 176.870 -0.043 0.000 1.073 242 L CA 1.544 56.374 54.840 -0.017 0.000 0.748 242 L CB -0.523 41.558 42.059 0.037 0.000 0.891 242 L HN 0.287 nan 8.230 nan 0.000 0.431 243 V N -3.479 116.389 119.914 -0.077 0.000 2.970 243 V HA 0.002 4.121 4.120 -0.002 0.000 0.260 243 V C 2.164 178.144 176.094 -0.191 0.000 1.100 243 V CA 1.300 63.536 62.300 -0.106 0.000 1.122 243 V CB -0.790 30.980 31.823 -0.090 0.000 0.721 243 V HN 0.306 nan 8.190 nan 0.000 0.483 244 A N 0.202 122.858 122.820 -0.272 0.000 2.238 244 A HA 0.147 4.466 4.320 -0.002 0.000 0.208 244 A C 1.179 178.741 177.584 -0.037 0.000 1.177 244 A CA 0.367 52.193 52.037 -0.352 0.000 0.804 244 A CB -0.475 18.226 19.000 -0.499 0.000 0.823 244 A HN 0.609 nan 8.150 nan 0.000 0.482 245 E N 1.798 121.988 120.200 -0.016 0.000 2.415 245 E HA 0.274 4.623 4.350 -0.002 0.000 0.260 245 E C -2.410 174.183 176.600 -0.012 0.000 1.016 245 E CA -1.859 54.539 56.400 -0.004 0.000 0.924 245 E CB 0.207 29.892 29.700 -0.025 0.000 0.961 245 E HN 0.229 nan 8.360 nan 0.000 0.459 246 P HA 0.056 nan 4.420 nan 0.000 0.272 246 P C -0.629 176.663 177.300 -0.014 0.000 1.223 246 P CA -0.154 62.942 63.100 -0.007 0.000 0.784 246 P CB 0.514 32.197 31.700 -0.027 0.000 0.923 247 E N 1.411 121.611 120.200 0.000 0.000 2.408 247 E HA 0.068 4.417 4.350 -0.002 0.000 0.259 247 E C 0.153 176.738 176.600 -0.024 0.000 1.110 247 E CA -0.076 56.322 56.400 -0.002 0.000 0.929 247 E CB 0.403 30.113 29.700 0.016 0.000 0.971 247 E HN 0.330 nan 8.360 nan 0.000 0.438 248 K N 1.271 121.641 120.400 -0.050 0.000 2.436 248 K HA 0.144 4.463 4.320 -0.002 0.000 0.275 248 K C 0.183 176.695 176.600 -0.147 0.000 0.999 248 K CA 0.284 56.499 56.287 -0.120 0.000 0.980 248 K CB 0.318 32.706 32.500 -0.187 0.000 0.919 248 K HN 0.329 nan 8.250 nan 0.000 0.484 249 I N 2.558 123.032 120.570 -0.161 0.000 2.493 249 I HA 0.207 4.376 4.170 -0.002 0.000 0.298 249 I C -0.600 175.403 176.117 -0.190 0.000 0.998 249 I CA -0.941 60.303 61.300 -0.094 0.000 1.137 249 I CB 0.994 38.982 38.000 -0.020 0.000 1.310 249 I HN 0.392 nan 8.210 nan 0.000 0.445 250 Y N 3.208 123.517 120.300 0.015 0.000 2.310 250 Y HA 0.372 4.921 4.550 -0.002 0.000 0.326 250 Y C 1.129 177.027 175.900 -0.002 0.000 1.151 250 Y CA -0.231 57.880 58.100 0.018 0.000 1.195 250 Y CB 1.558 40.029 38.460 0.019 0.000 1.210 250 Y HN 0.665 nan 8.280 nan 0.000 0.483 251 A N 2.583 125.487 122.820 0.139 0.000 1.929 251 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 251 A C 1.060 178.639 177.584 -0.008 0.000 1.176 251 A CA 0.660 52.693 52.037 -0.007 0.000 0.628 251 A CB -0.615 18.303 19.000 -0.136 0.000 0.816 251 A HN 0.953 nan 8.150 nan 0.000 0.444 252 M N -0.329 119.316 119.600 0.074 0.000 2.516 252 M HA -0.105 4.374 4.480 -0.002 0.000 0.183 252 M C -2.303 173.997 176.300 0.000 0.000 0.928 252 M CA 0.084 55.409 55.300 0.042 0.000 0.573 252 M CB -1.508 31.108 32.600 0.025 0.000 1.126 252 M HN 0.296 nan 8.290 nan 0.000 0.859 253 P HA -0.003 nan 4.420 nan 0.000 0.266 253 P C -0.282 177.033 177.300 0.025 0.000 1.195 253 P CA 0.195 63.298 63.100 0.006 0.000 0.768 253 P CB 0.461 32.238 31.700 0.128 0.000 0.838 254 D N 4.542 124.947 120.400 0.009 0.000 2.363 254 D HA 0.014 4.653 4.640 -0.002 0.000 0.263 254 D C -1.151 175.162 176.300 0.021 0.000 1.258 254 D CA -1.759 52.247 54.000 0.010 0.000 0.907 254 D CB 0.591 41.393 40.800 0.002 0.000 1.107 254 D HN 0.216 nan 8.370 nan 0.000 0.495 255 P HA -0.083 nan 4.420 nan 0.000 0.234 255 P C 1.004 178.314 177.300 0.016 0.000 1.167 255 P CA 0.760 63.874 63.100 0.022 0.000 0.763 255 P CB 0.025 31.736 31.700 0.018 0.000 0.835 256 T N -3.894 110.667 114.554 0.012 0.000 3.065 256 T HA 0.133 4.482 4.350 -0.002 0.000 0.252 256 T C 0.684 175.389 174.700 0.009 0.000 1.099 256 T CA -0.050 62.055 62.100 0.009 0.000 1.063 256 T CB -0.516 68.355 68.868 0.005 0.000 0.948 256 T HN -0.197 nan 8.240 nan 0.000 0.506 257 V N 3.633 123.554 119.914 0.012 0.000 2.465 257 V HA 0.411 4.530 4.120 -0.002 0.000 0.279 257 V C -2.295 173.808 176.094 0.016 0.000 1.045 257 V CA -2.195 60.112 62.300 0.011 0.000 0.938 257 V CB 1.159 32.987 31.823 0.008 0.000 0.986 257 V HN 0.249 nan 8.190 nan 0.000 0.467 258 P HA 0.138 nan 4.420 nan 0.000 0.268 258 P C -0.654 176.657 177.300 0.019 0.000 1.205 258 P CA -0.342 62.767 63.100 0.014 0.000 0.771 258 P CB 0.338 32.043 31.700 0.009 0.000 0.858 259 D N 1.098 121.511 120.400 0.023 0.000 2.458 259 D HA 0.223 4.862 4.640 -0.002 0.000 0.243 259 D C 0.471 176.784 176.300 0.022 0.000 1.146 259 D CA 0.905 54.922 54.000 0.029 0.000 0.877 259 D CB 0.180 40.996 40.800 0.026 0.000 1.176 259 D HN 0.394 nan 8.370 nan 0.000 0.461 260 S N 0.496 116.212 115.700 0.027 0.000 2.672 260 S HA 0.248 4.717 4.470 -0.002 0.000 0.271 260 S C 0.535 175.150 174.600 0.026 0.000 1.171 260 S CA -0.764 57.448 58.200 0.020 0.000 0.817 260 S CB 1.439 64.646 63.200 0.012 0.000 1.150 260 S HN 0.285 nan 8.310 nan 0.000 0.478 261 D N 0.889 121.300 120.400 0.019 0.000 2.144 261 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 261 D C 1.803 178.115 176.300 0.020 0.000 0.984 261 D CA 1.018 55.031 54.000 0.021 0.000 0.834 261 D CB -0.456 40.351 40.800 0.012 0.000 0.955 261 D HN 0.412 nan 8.370 nan 0.000 0.465 262 I N 0.947 121.522 120.570 0.009 0.000 2.226 262 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 262 I C 2.477 178.595 176.117 0.000 0.000 1.100 262 I CA 0.884 62.184 61.300 0.001 0.000 1.374 262 I CB -1.028 36.967 38.000 -0.007 0.000 1.057 262 I HN 0.131 nan 8.210 nan 0.000 0.413 263 K N 1.223 121.629 120.400 0.009 0.000 2.026 263 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 263 K C 2.248 178.859 176.600 0.018 0.000 1.048 263 K CA 1.738 58.032 56.287 0.011 0.000 0.929 263 K CB -0.017 32.501 32.500 0.029 0.000 0.713 263 K HN 0.233 nan 8.250 nan 0.000 0.439 264 A N 1.342 124.198 122.820 0.060 0.000 1.865 264 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 264 A C 2.160 179.764 177.584 0.033 0.000 1.191 264 A CA 1.559 53.663 52.037 0.111 0.000 0.623 264 A CB -0.710 18.368 19.000 0.131 0.000 0.826 264 A HN 0.336 nan 8.150 nan 0.000 0.444 265 L N -0.886 120.363 121.223 0.042 0.000 2.093 265 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 265 L C 2.753 179.619 176.870 -0.007 0.000 1.085 265 L CA 1.577 56.463 54.840 0.077 0.000 0.755 265 L CB -0.855 41.264 42.059 0.100 0.000 0.904 265 L HN 0.341 nan 8.230 nan 0.000 0.435 266 T N -1.038 113.485 114.554 -0.051 0.000 2.708 266 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 266 T C 1.920 176.521 174.700 -0.165 0.000 1.037 266 T CA 1.953 63.987 62.100 -0.110 0.000 1.146 266 T CB -0.303 68.513 68.868 -0.086 0.000 0.865 266 T HN 0.356 nan 8.240 nan 0.000 0.435 267 T N 2.586 117.033 114.554 -0.178 0.000 2.684 267 T HA 0.002 4.351 4.350 -0.002 0.000 0.267 267 T C 2.015 176.506 174.700 -0.348 0.000 1.036 267 T CA 0.975 62.903 62.100 -0.287 0.000 1.148 267 T CB -0.532 68.065 68.868 -0.452 0.000 0.863 267 T HN 0.233 nan 8.240 nan 0.000 0.436 268 L N 0.361 121.386 121.223 -0.331 0.000 2.017 268 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 268 L C 2.935 179.595 176.870 -0.350 0.000 1.073 268 L CA 1.056 55.700 54.840 -0.327 0.000 0.745 268 L CB -0.678 41.233 42.059 -0.247 0.000 0.894 268 L HN 0.381 nan 8.230 nan 0.000 0.432 269 C N -0.624 118.420 119.300 -0.427 0.000 2.440 269 C HA -0.177 4.282 4.460 -0.002 0.000 0.278 269 C C 2.591 177.219 174.990 -0.604 0.000 1.295 269 C CA 0.679 59.198 59.018 -0.833 0.000 1.738 269 C CB -0.782 26.449 27.740 -0.848 0.000 1.987 269 C HN 0.598 nan 8.230 nan 0.000 0.492 270 D N 0.694 120.906 120.400 -0.314 0.000 2.097 270 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 270 D C 2.116 178.373 176.300 -0.072 0.000 0.989 270 D CA 1.204 55.153 54.000 -0.086 0.000 0.827 270 D CB -0.160 40.626 40.800 -0.023 0.000 0.966 270 D HN 0.375 nan 8.370 nan 0.000 0.456 271 L N 1.340 122.486 121.223 -0.128 0.000 2.012 271 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 271 L C 2.408 179.264 176.870 -0.025 0.000 1.073 271 L CA 2.381 57.175 54.840 -0.076 0.000 0.748 271 L CB -0.965 41.032 42.059 -0.103 0.000 0.891 271 L HN 0.048 nan 8.230 nan 0.000 0.431 272 A N -0.791 121.999 122.820 -0.050 0.000 1.902 272 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 272 A C 2.087 179.774 177.584 0.171 0.000 1.181 272 A CA 1.928 54.023 52.037 0.096 0.000 0.623 272 A CB -1.138 17.963 19.000 0.168 0.000 0.818 272 A HN 0.627 nan 8.150 nan 0.000 0.443 273 D N -0.987 119.471 120.400 0.097 0.000 2.123 273 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 273 D C 2.214 178.563 176.300 0.081 0.000 0.992 273 D CA 1.468 55.555 54.000 0.145 0.000 0.833 273 D CB -0.022 40.870 40.800 0.154 0.000 0.954 273 D HN 0.451 nan 8.370 nan 0.000 0.455 274 R N 0.033 120.559 120.500 0.044 0.000 2.090 274 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 274 R C 2.327 178.652 176.300 0.042 0.000 1.110 274 R CA 0.989 57.104 56.100 0.025 0.000 0.973 274 R CB -0.128 30.177 30.300 0.008 0.000 0.869 274 R HN 0.342 nan 8.270 nan 0.000 0.440 275 E N 0.914 121.147 120.200 0.055 0.000 2.085 275 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 275 E C 2.067 178.714 176.600 0.079 0.000 0.994 275 E CA 1.043 57.477 56.400 0.058 0.000 0.801 275 E CB -0.133 29.607 29.700 0.067 0.000 0.743 275 E HN 0.285 nan 8.360 nan 0.000 0.453 276 L N 0.603 121.895 121.223 0.115 0.000 2.043 276 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 276 L C 2.523 179.443 176.870 0.084 0.000 1.075 276 L CA 0.852 55.761 54.840 0.115 0.000 0.752 276 L CB -0.472 41.647 42.059 0.099 0.000 0.891 276 L HN 0.057 nan 8.230 nan 0.000 0.432 277 V N -0.811 119.142 119.914 0.065 0.000 2.287 277 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 277 V C 2.355 178.493 176.094 0.075 0.000 1.053 277 V CA 1.708 64.042 62.300 0.056 0.000 1.027 277 V CB -0.285 31.560 31.823 0.037 0.000 0.646 277 V HN 0.219 nan 8.190 nan 0.000 0.447 278 V N -0.399 119.558 119.914 0.071 0.000 2.453 278 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 278 V C 2.120 178.292 176.094 0.130 0.000 1.048 278 V CA 1.831 64.181 62.300 0.083 0.000 1.049 278 V CB -0.404 31.447 31.823 0.047 0.000 0.672 278 V HN 0.448 nan 8.190 nan 0.000 0.457 279 I N -0.307 120.332 120.570 0.114 0.000 2.226 279 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 279 I C 2.261 178.546 176.117 0.280 0.000 1.100 279 I CA 1.743 63.153 61.300 0.183 0.000 1.374 279 I CB -0.309 37.761 38.000 0.117 0.000 1.057 279 I HN 0.226 nan 8.210 nan 0.000 0.413 280 I N 0.733 121.410 120.570 0.178 0.000 2.163 280 I HA -0.238 3.931 4.170 -0.002 0.000 0.243 280 I C 2.677 178.874 176.117 0.132 0.000 1.085 280 I CA 1.732 63.120 61.300 0.147 0.000 1.347 280 I CB -0.906 37.161 38.000 0.112 0.000 1.044 280 I HN 0.273 nan 8.210 nan 0.000 0.408 281 G N 0.047 108.931 108.800 0.140 0.000 2.418 281 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 281 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 281 G C 1.421 176.426 174.900 0.175 0.000 1.158 281 G CA 0.632 45.808 45.100 0.126 0.000 0.771 281 G HN 0.584 nan 8.290 nan 0.000 0.545 282 W N 1.905 123.228 121.300 0.038 0.000 2.358 282 W HA 0.082 4.741 4.660 -0.001 0.000 0.303 282 W C 2.551 179.067 176.519 -0.006 0.000 1.208 282 W CA 2.018 59.404 57.345 0.068 0.000 1.274 282 W CB -0.169 29.279 29.460 -0.020 0.000 1.138 282 W HN 0.227 nan 8.180 nan 0.000 0.515 283 A N 1.510 124.157 122.820 -0.289 0.000 2.019 283 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 283 A C 2.036 179.261 177.584 -0.599 0.000 1.164 283 A CA 2.097 53.609 52.037 -0.876 0.000 0.644 283 A CB -1.051 17.370 19.000 -0.964 0.000 0.805 283 A HN 0.583 nan 8.150 nan 0.000 0.449 284 K N -1.200 119.056 120.400 -0.240 0.000 2.280 284 K HA -0.179 4.140 4.320 -0.002 0.000 0.202 284 K C 1.373 177.842 176.600 -0.219 0.000 1.047 284 K CA 1.542 57.762 56.287 -0.113 0.000 0.942 284 K CB -0.477 31.935 32.500 -0.147 0.000 0.739 284 K HN 0.585 nan 8.250 nan 0.000 0.457 285 H N 0.682 119.646 119.070 -0.177 0.000 2.529 285 H HA 0.145 4.700 4.556 -0.002 0.000 0.277 285 H C 0.434 175.717 175.328 -0.075 0.000 0.999 285 H CA 0.375 56.356 56.048 -0.112 0.000 1.256 285 H CB -0.020 29.586 29.762 -0.260 0.000 1.402 285 H HN 0.179 nan 8.280 nan 0.000 0.566 286 I N 3.600 124.065 120.570 -0.176 0.000 2.517 286 I HA 0.052 4.221 4.170 -0.002 0.000 0.285 286 I C -2.004 174.116 176.117 0.005 0.000 1.106 286 I CA -1.787 59.425 61.300 -0.147 0.000 1.402 286 I CB 0.656 38.439 38.000 -0.362 0.000 1.399 286 I HN -0.222 nan 8.210 nan 0.000 0.535 287 P HA 0.001 nan 4.420 nan 0.000 0.260 287 P C 0.879 178.198 177.300 0.031 0.000 1.185 287 P CA 0.800 63.905 63.100 0.008 0.000 0.763 287 P CB 0.497 32.187 31.700 -0.018 0.000 0.776 288 G N 2.868 111.686 108.800 0.030 0.000 2.241 288 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.244 288 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.244 288 G C 0.832 175.756 174.900 0.041 0.000 0.998 288 G CA 0.171 45.286 45.100 0.024 0.000 0.621 288 G HN 0.488 nan 8.290 nan 0.000 0.519 289 F N 2.991 122.901 119.950 -0.066 0.000 2.102 289 F HA -0.010 4.517 4.527 -0.002 0.000 0.298 289 F C 2.764 178.528 175.800 -0.061 0.000 1.105 289 F CA 2.671 60.629 58.000 -0.071 0.000 1.239 289 F CB -0.204 38.729 39.000 -0.112 0.000 0.991 289 F HN 0.415 nan 8.300 nan 0.000 0.474 290 S N -1.921 113.791 115.700 0.020 0.000 2.515 290 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 290 S C 1.675 176.209 174.600 -0.111 0.000 0.987 290 S CA 1.209 59.373 58.200 -0.061 0.000 0.936 290 S CB -0.920 62.282 63.200 0.005 0.000 0.766 290 S HN 0.376 nan 8.310 nan 0.000 0.528 291 T N 2.361 116.855 114.554 -0.099 0.000 3.023 291 T HA 0.292 4.641 4.350 -0.002 0.000 0.266 291 T C 0.684 175.311 174.700 -0.122 0.000 1.093 291 T CA 0.141 62.188 62.100 -0.088 0.000 1.129 291 T CB -0.352 68.482 68.868 -0.056 0.000 0.899 291 T HN 0.350 nan 8.240 nan 0.000 0.491 292 L N 2.367 123.471 121.223 -0.198 0.000 2.473 292 L HA 0.173 4.512 4.340 -0.002 0.000 0.268 292 L C 1.088 177.841 176.870 -0.195 0.000 1.215 292 L CA -0.652 54.058 54.840 -0.216 0.000 0.823 292 L CB 0.102 41.956 42.059 -0.343 0.000 1.099 292 L HN 0.228 nan 8.230 nan 0.000 0.483 293 S N 0.974 116.588 115.700 -0.144 0.000 2.579 293 S HA 0.138 4.607 4.470 -0.002 0.000 0.275 293 S C 1.110 175.630 174.600 -0.134 0.000 1.345 293 S CA -0.679 57.454 58.200 -0.112 0.000 1.031 293 S CB 0.678 63.834 63.200 -0.074 0.000 0.892 293 S HN 0.542 nan 8.310 nan 0.000 0.529 294 L N 1.713 122.877 121.223 -0.098 0.000 2.079 294 L HA -0.160 4.178 4.340 -0.002 0.000 0.210 294 L C 3.004 179.833 176.870 -0.068 0.000 1.081 294 L CA 1.703 56.493 54.840 -0.084 0.000 0.752 294 L CB -1.122 40.907 42.059 -0.051 0.000 0.896 294 L HN 0.955 nan 8.230 nan 0.000 0.433 295 A N -0.121 122.666 122.820 -0.055 0.000 1.877 295 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 295 A C 1.973 179.539 177.584 -0.031 0.000 1.186 295 A CA 2.125 54.141 52.037 -0.035 0.000 0.620 295 A CB -0.563 18.420 19.000 -0.028 0.000 0.822 295 A HN 0.340 nan 8.150 nan 0.000 0.443 296 D N -0.573 119.792 120.400 -0.059 0.000 2.144 296 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 296 D C 2.253 178.499 176.300 -0.091 0.000 0.978 296 D CA 1.294 55.259 54.000 -0.059 0.000 0.833 296 D CB -0.400 40.351 40.800 -0.082 0.000 0.961 296 D HN 0.617 nan 8.370 nan 0.000 0.470 297 Q N -0.265 119.405 119.800 -0.216 0.000 2.061 297 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 297 Q C 2.299 178.353 176.000 0.090 0.000 0.984 297 Q CA 1.211 56.844 55.803 -0.283 0.000 0.846 297 Q CB -0.146 28.348 28.738 -0.407 0.000 0.902 297 Q HN 0.320 nan 8.270 nan 0.000 0.421 298 M N -0.151 119.478 119.600 0.048 0.000 2.117 298 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 298 M C 2.298 178.659 176.300 0.101 0.000 1.065 298 M CA 1.139 56.486 55.300 0.079 0.000 1.114 298 M CB 0.024 32.641 32.600 0.027 0.000 1.361 298 M HN 0.084 nan 8.290 nan 0.000 0.408 299 S N 0.583 116.336 115.700 0.089 0.000 2.368 299 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 299 S C 1.706 176.402 174.600 0.160 0.000 1.030 299 S CA 1.104 59.379 58.200 0.125 0.000 0.999 299 S CB -0.268 63.005 63.200 0.122 0.000 0.844 299 S HN 0.224 nan 8.310 nan 0.000 0.459 300 L N 1.412 122.741 121.223 0.176 0.000 2.017 300 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 300 L C 2.177 179.193 176.870 0.244 0.000 1.073 300 L CA 1.486 56.459 54.840 0.223 0.000 0.745 300 L CB -0.982 41.269 42.059 0.321 0.000 0.894 300 L HN 0.282 nan 8.230 nan 0.000 0.432 301 L N -1.372 120.015 121.223 0.273 0.000 2.046 301 L HA -0.263 4.076 4.340 -0.002 0.000 0.208 301 L C 2.554 179.592 176.870 0.280 0.000 1.077 301 L CA 1.227 56.222 54.840 0.259 0.000 0.747 301 L CB -0.497 41.701 42.059 0.233 0.000 0.896 301 L HN 0.369 nan 8.230 nan 0.000 0.432 302 Q N -1.080 118.851 119.800 0.218 0.000 2.224 302 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 302 Q C 2.350 178.586 176.000 0.394 0.000 0.970 302 Q CA 1.320 57.259 55.803 0.227 0.000 0.865 302 Q CB 0.091 28.896 28.738 0.111 0.000 0.922 302 Q HN 0.389 nan 8.270 nan 0.000 0.445 303 S N -0.163 115.708 115.700 0.286 0.000 2.406 303 S HA 0.048 4.516 4.470 -0.002 0.000 0.224 303 S C 1.736 176.431 174.600 0.158 0.000 1.030 303 S CA 0.758 59.084 58.200 0.210 0.000 0.958 303 S CB 0.184 63.467 63.200 0.138 0.000 0.811 303 S HN 0.433 nan 8.310 nan 0.000 0.489 304 A N 1.496 124.428 122.820 0.187 0.000 2.195 304 A HA 0.096 4.415 4.320 -0.002 0.000 0.210 304 A C 1.804 179.429 177.584 0.068 0.000 1.165 304 A CA 0.137 52.235 52.037 0.102 0.000 0.806 304 A CB -0.647 18.428 19.000 0.125 0.000 0.847 304 A HN 0.797 nan 8.150 nan 0.000 0.482 305 W N -0.563 120.763 121.300 0.044 0.000 2.318 305 W HA -0.289 4.370 4.660 -0.002 0.000 0.313 305 W C 1.505 178.037 176.519 0.021 0.000 1.221 305 W CA 1.813 59.177 57.345 0.032 0.000 1.266 305 W CB -1.234 28.239 29.460 0.021 0.000 1.150 305 W HN 0.360 nan 8.180 nan 0.000 0.496 306 M N 1.826 120.894 119.600 -0.887 0.000 2.200 306 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 306 M C 2.085 178.193 176.300 -0.321 0.000 1.066 306 M CA 1.970 56.781 55.300 -0.814 0.000 1.127 306 M CB -0.636 31.282 32.600 -1.136 0.000 1.379 306 M HN 0.050 nan 8.290 nan 0.000 0.420 307 E N -0.141 119.922 120.200 -0.228 0.000 2.077 307 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 307 E C 1.989 178.558 176.600 -0.052 0.000 0.989 307 E CA 1.695 58.038 56.400 -0.095 0.000 0.800 307 E CB -0.331 29.337 29.700 -0.053 0.000 0.746 307 E HN 0.569 nan 8.360 nan 0.000 0.452 308 I N 0.989 121.529 120.570 -0.050 0.000 2.179 308 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 308 I C 2.375 178.460 176.117 -0.054 0.000 1.088 308 I CA 0.974 62.231 61.300 -0.072 0.000 1.357 308 I CB -0.214 37.738 38.000 -0.079 0.000 1.051 308 I HN 0.107 nan 8.210 nan 0.000 0.409 309 L N 0.339 121.550 121.223 -0.019 0.000 2.017 309 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 309 L C 2.557 179.436 176.870 0.015 0.000 1.073 309 L CA 1.591 56.443 54.840 0.020 0.000 0.745 309 L CB -0.418 41.681 42.059 0.066 0.000 0.894 309 L HN 0.229 nan 8.230 nan 0.000 0.432 310 I N -0.820 119.746 120.570 -0.006 0.000 2.226 310 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 310 I C 2.432 178.564 176.117 0.025 0.000 1.100 310 I CA 0.897 62.200 61.300 0.005 0.000 1.374 310 I CB -0.177 37.822 38.000 -0.001 0.000 1.057 310 I HN 0.210 nan 8.210 nan 0.000 0.413 311 L N 1.126 122.389 121.223 0.066 0.000 2.083 311 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 311 L C 2.384 179.381 176.870 0.211 0.000 1.083 311 L CA 1.995 56.929 54.840 0.158 0.000 0.752 311 L CB -1.367 40.792 42.059 0.166 0.000 0.899 311 L HN 0.213 nan 8.230 nan 0.000 0.433 312 G N -1.406 107.498 108.800 0.173 0.000 2.459 312 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 312 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 312 G C 1.597 176.454 174.900 -0.072 0.000 1.183 312 G CA 1.105 46.267 45.100 0.104 0.000 0.776 312 G HN 0.297 nan 8.290 nan 0.000 0.552 313 V N 0.455 120.302 119.914 -0.113 0.000 2.343 313 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 313 V C 3.023 178.968 176.094 -0.247 0.000 1.051 313 V CA 1.464 63.602 62.300 -0.269 0.000 1.036 313 V CB -0.513 31.022 31.823 -0.479 0.000 0.654 313 V HN 0.236 nan 8.190 nan 0.000 0.451 314 V N -0.893 118.938 119.914 -0.137 0.000 2.255 314 V HA -0.332 3.787 4.120 -0.002 0.000 0.247 314 V C 2.217 178.228 176.094 -0.139 0.000 1.051 314 V CA 2.710 64.965 62.300 -0.075 0.000 1.018 314 V CB -0.740 31.131 31.823 0.080 0.000 0.641 314 V HN 0.646 nan 8.190 nan 0.000 0.445 315 Y N 1.156 121.239 120.300 -0.362 0.000 2.165 315 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 315 Y C 2.695 178.353 175.900 -0.403 0.000 1.155 315 Y CA 1.790 59.551 58.100 -0.565 0.000 1.164 315 Y CB -0.246 37.389 38.460 -1.375 0.000 0.978 315 Y HN 0.117 nan 8.280 nan 0.000 0.513 316 R N -0.812 119.487 120.500 -0.336 0.000 2.193 316 R HA -0.102 4.237 4.340 -0.002 0.000 0.229 316 R C 1.894 178.006 176.300 -0.312 0.000 1.110 316 R CA 1.349 57.267 56.100 -0.303 0.000 0.988 316 R CB -0.309 29.849 30.300 -0.238 0.000 0.871 316 R HN 0.220 nan 8.270 nan 0.000 0.458 317 S N 0.627 116.147 115.700 -0.300 0.000 2.575 317 S HA 0.156 4.625 4.470 -0.002 0.000 0.215 317 S C 1.655 176.239 174.600 -0.026 0.000 0.966 317 S CA -0.052 58.015 58.200 -0.221 0.000 0.911 317 S CB 0.188 63.250 63.200 -0.231 0.000 0.780 317 S HN 0.207 nan 8.310 nan 0.000 0.514 318 L N 1.775 122.916 121.223 -0.137 0.000 2.131 318 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 318 L C 2.188 179.037 176.870 -0.035 0.000 1.092 318 L CA 1.329 56.096 54.840 -0.122 0.000 0.759 318 L CB -0.514 41.372 42.059 -0.288 0.000 0.903 318 L HN 0.403 nan 8.230 nan 0.000 0.435 319 S N -1.725 113.989 115.700 0.023 0.000 2.614 319 S HA 0.210 4.679 4.470 -0.002 0.000 0.230 319 S C 0.179 174.675 174.600 -0.172 0.000 0.952 319 S CA -0.607 57.546 58.200 -0.079 0.000 0.949 319 S CB -0.341 62.763 63.200 -0.159 0.000 0.786 319 S HN 0.095 nan 8.310 nan 0.000 0.478 320 F N 1.441 121.331 119.950 -0.100 0.000 2.557 320 F HA 0.577 5.104 4.527 -0.001 0.000 0.336 320 F C 0.560 176.322 175.800 -0.063 0.000 1.058 320 F CA -1.137 56.817 58.000 -0.076 0.000 0.988 320 F CB 1.242 40.194 39.000 -0.080 0.000 1.275 320 F HN 0.018 nan 8.300 nan 0.000 0.488 321 E N 0.846 121.124 120.200 0.131 0.000 2.185 321 E HA 0.187 4.536 4.350 -0.002 0.000 0.261 321 E C -1.282 175.354 176.600 0.059 0.000 0.879 321 E CA -0.454 55.981 56.400 0.059 0.000 0.756 321 E CB 1.347 31.056 29.700 0.016 0.000 1.152 321 E HN 0.571 nan 8.360 nan 0.000 0.416 322 D N 1.748 122.171 120.400 0.038 0.000 3.012 322 D HA -0.178 4.461 4.640 -0.002 0.000 0.222 322 D C -0.500 175.813 176.300 0.022 0.000 1.167 322 D CA 1.359 55.372 54.000 0.022 0.000 0.854 322 D CB -0.713 40.096 40.800 0.016 0.000 1.107 322 D HN 0.554 nan 8.370 nan 0.000 0.421 323 E N -0.382 119.836 120.200 0.030 0.000 2.266 323 E HA 0.623 4.972 4.350 -0.002 0.000 0.268 323 E C -0.091 176.451 176.600 -0.095 0.000 0.879 323 E CA -0.804 55.591 56.400 -0.008 0.000 0.762 323 E CB 2.127 31.849 29.700 0.037 0.000 1.199 323 E HN 0.006 nan 8.360 nan 0.000 0.422 324 L N 2.258 123.406 121.223 -0.125 0.000 2.305 324 L HA 0.355 4.694 4.340 -0.002 0.000 0.284 324 L C -0.465 176.220 176.870 -0.308 0.000 1.013 324 L CA -0.976 53.718 54.840 -0.244 0.000 0.819 324 L CB 1.630 43.555 42.059 -0.224 0.000 1.227 324 L HN 0.308 nan 8.230 nan 0.000 0.417 325 V N 4.411 124.049 119.914 -0.460 0.000 2.222 325 V HA 0.018 4.136 4.120 -0.002 0.000 0.253 325 V C 0.663 176.586 176.094 -0.286 0.000 1.210 325 V CA -0.025 62.020 62.300 -0.424 0.000 1.079 325 V CB -0.512 30.921 31.823 -0.650 0.000 1.265 325 V HN 0.655 nan 8.190 nan 0.000 0.494 326 Y N 2.386 122.651 120.300 -0.058 0.000 2.224 326 Y HA 0.124 4.672 4.550 -0.002 0.000 0.289 326 Y C 1.380 177.274 175.900 -0.009 0.000 1.146 326 Y CA 1.382 59.492 58.100 0.015 0.000 1.182 326 Y CB 0.278 38.825 38.460 0.145 0.000 0.983 326 Y HN 0.638 nan 8.280 nan 0.000 0.524 327 A N -1.428 121.475 122.820 0.138 0.000 2.599 327 A HA 0.352 4.670 4.320 -0.002 0.000 0.290 327 A C -0.133 177.452 177.584 0.003 0.000 1.101 327 A CA -0.457 51.597 52.037 0.028 0.000 0.674 327 A CB 0.287 19.324 19.000 0.062 0.000 1.277 327 A HN -0.012 nan 8.150 nan 0.000 0.419 328 D N 0.632 120.993 120.400 -0.064 0.000 2.182 328 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 328 D C 0.813 177.174 176.300 0.102 0.000 0.986 328 D CA 2.156 56.154 54.000 -0.003 0.000 0.847 328 D CB 0.068 40.855 40.800 -0.021 0.000 0.942 328 D HN 0.673 nan 8.370 nan 0.000 0.467 329 D N -1.741 118.769 120.400 0.184 0.000 2.358 329 D HA -0.075 4.564 4.640 -0.002 0.000 0.224 329 D C -0.458 176.005 176.300 0.271 0.000 1.123 329 D CA -0.419 53.717 54.000 0.227 0.000 0.833 329 D CB -0.540 40.437 40.800 0.295 0.000 0.946 329 D HN 0.163 nan 8.370 nan 0.000 0.505 330 Y N 0.674 121.004 120.300 0.051 0.000 2.489 330 Y HA 0.348 4.897 4.550 -0.001 0.000 0.339 330 Y C -1.350 174.583 175.900 0.056 0.000 1.135 330 Y CA -0.819 57.314 58.100 0.054 0.000 1.321 330 Y CB 0.508 39.006 38.460 0.064 0.000 1.098 330 Y HN -0.135 nan 8.280 nan 0.000 0.590 331 I N 5.212 125.696 120.570 -0.143 0.000 2.355 331 I HA 0.424 4.593 4.170 -0.002 0.000 0.288 331 I C -0.512 175.507 176.117 -0.164 0.000 0.999 331 I CA -0.601 60.618 61.300 -0.136 0.000 1.163 331 I CB 1.482 39.393 38.000 -0.148 0.000 1.316 331 I HN 0.377 nan 8.210 nan 0.000 0.454 332 M N 5.992 125.549 119.600 -0.072 0.000 2.129 332 M HA 0.267 4.746 4.480 -0.002 0.000 0.348 332 M C -0.616 175.671 176.300 -0.023 0.000 1.116 332 M CA -0.778 54.486 55.300 -0.059 0.000 1.022 332 M CB 1.311 33.946 32.600 0.059 0.000 1.599 332 M HN 0.511 nan 8.290 nan 0.000 0.449 333 D N 1.164 121.545 120.400 -0.033 0.000 2.529 333 D HA 0.116 4.755 4.640 -0.002 0.000 0.273 333 D C 0.683 176.982 176.300 -0.003 0.000 1.197 333 D CA -0.538 53.456 54.000 -0.010 0.000 1.070 333 D CB 0.568 41.364 40.800 -0.008 0.000 1.134 333 D HN 0.679 nan 8.370 nan 0.000 0.590 334 E N -0.594 119.607 120.200 0.002 0.000 2.058 334 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 334 E C 1.036 177.636 176.600 -0.000 0.000 0.997 334 E CA 1.624 58.026 56.400 0.003 0.000 0.801 334 E CB -0.011 29.691 29.700 0.002 0.000 0.746 334 E HN 0.397 nan 8.360 nan 0.000 0.450 335 D N 0.325 120.723 120.400 -0.004 0.000 2.116 335 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 335 D C 2.092 178.387 176.300 -0.008 0.000 0.998 335 D CA 1.317 55.314 54.000 -0.006 0.000 0.836 335 D CB -0.372 40.424 40.800 -0.008 0.000 0.951 335 D HN 0.386 nan 8.370 nan 0.000 0.449 336 Q N 0.340 120.129 119.800 -0.017 0.000 2.084 336 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 336 Q C 2.370 178.367 176.000 -0.005 0.000 0.978 336 Q CA 1.186 56.974 55.803 -0.024 0.000 0.844 336 Q CB -0.098 28.602 28.738 -0.065 0.000 0.898 336 Q HN 0.107 nan 8.270 nan 0.000 0.426 337 S N 0.898 116.601 115.700 0.005 0.000 2.370 337 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 337 S C 1.746 176.350 174.600 0.008 0.000 1.033 337 S CA 1.197 59.407 58.200 0.017 0.000 1.011 337 S CB -0.096 63.120 63.200 0.026 0.000 0.852 337 S HN 0.297 nan 8.310 nan 0.000 0.457 338 K N 0.959 121.362 120.400 0.004 0.000 2.032 338 K HA -0.062 4.257 4.320 -0.002 0.000 0.209 338 K C 2.093 178.697 176.600 0.006 0.000 1.048 338 K CA 1.144 57.433 56.287 0.003 0.000 0.927 338 K CB -0.582 31.919 32.500 0.002 0.000 0.712 338 K HN 0.308 nan 8.250 nan 0.000 0.441 339 L N 0.675 121.902 121.223 0.006 0.000 2.043 339 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 339 L C 2.461 179.341 176.870 0.016 0.000 1.075 339 L CA 1.392 56.237 54.840 0.009 0.000 0.752 339 L CB -0.565 41.498 42.059 0.007 0.000 0.891 339 L HN 0.212 nan 8.230 nan 0.000 0.432 340 A N -0.561 122.271 122.820 0.021 0.000 2.206 340 A HA 0.251 4.570 4.320 -0.002 0.000 0.211 340 A C 1.736 179.337 177.584 0.029 0.000 1.158 340 A CA 0.736 52.791 52.037 0.030 0.000 0.761 340 A CB -0.562 18.464 19.000 0.044 0.000 0.801 340 A HN 0.565 nan 8.150 nan 0.000 0.473 341 G N -1.255 107.557 108.800 0.021 0.000 2.147 341 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 341 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 341 G C 0.407 175.306 174.900 -0.002 0.000 1.005 341 G CA 0.494 45.612 45.100 0.030 0.000 0.713 341 G HN 0.569 nan 8.290 nan 0.000 0.515 342 L N -0.694 120.507 121.223 -0.036 0.000 2.857 342 L HA 0.339 4.678 4.340 -0.002 0.000 0.249 342 L C 2.342 179.175 176.870 -0.061 0.000 1.172 342 L CA -0.286 54.492 54.840 -0.104 0.000 0.980 342 L CB 0.154 42.188 42.059 -0.042 0.000 1.299 342 L HN 0.239 nan 8.230 nan 0.000 0.535 343 L N 0.664 121.867 121.223 -0.033 0.000 1.990 343 L HA -0.261 4.078 4.340 -0.002 0.000 0.213 343 L C 1.932 178.787 176.870 -0.024 0.000 1.072 343 L CA 2.138 56.968 54.840 -0.016 0.000 0.755 343 L CB -0.326 41.728 42.059 -0.009 0.000 0.889 343 L HN 0.250 nan 8.230 nan 0.000 0.432 344 D N -1.025 119.351 120.400 -0.039 0.000 2.144 344 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 344 D C 2.131 178.405 176.300 -0.044 0.000 0.978 344 D CA 1.222 55.201 54.000 -0.036 0.000 0.833 344 D CB -0.243 40.537 40.800 -0.033 0.000 0.961 344 D HN 0.274 nan 8.370 nan 0.000 0.470 345 L N 1.189 122.362 121.223 -0.083 0.000 2.027 345 L HA -0.053 4.286 4.340 -0.002 0.000 0.206 345 L C 1.489 178.361 176.870 0.003 0.000 1.074 345 L CA 1.664 56.467 54.840 -0.063 0.000 0.745 345 L CB -0.875 41.097 42.059 -0.145 0.000 0.898 345 L HN -0.116 nan 8.230 nan 0.000 0.433 346 N N 0.099 118.811 118.700 0.022 0.000 2.309 346 N HA -0.144 4.595 4.740 -0.002 0.000 0.182 346 N C 1.551 177.074 175.510 0.022 0.000 1.018 346 N CA 0.895 53.980 53.050 0.058 0.000 0.876 346 N CB -0.443 38.098 38.487 0.090 0.000 0.972 346 N HN 0.395 nan 8.380 nan 0.000 0.434 347 N N 0.927 119.630 118.700 0.005 0.000 2.188 347 N HA -0.028 4.711 4.740 -0.002 0.000 0.184 347 N C 1.592 177.098 175.510 -0.008 0.000 1.018 347 N CA 1.030 54.078 53.050 -0.003 0.000 0.858 347 N CB -0.337 38.146 38.487 -0.007 0.000 0.989 347 N HN 0.220 nan 8.380 nan 0.000 0.426 348 A N 1.037 123.852 122.820 -0.008 0.000 1.902 348 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 348 A C 2.295 179.873 177.584 -0.011 0.000 1.181 348 A CA 0.884 52.914 52.037 -0.011 0.000 0.623 348 A CB -0.636 18.359 19.000 -0.009 0.000 0.818 348 A HN 0.225 nan 8.150 nan 0.000 0.443 349 I N -0.415 120.156 120.570 0.001 0.000 2.286 349 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 349 I C 2.278 178.386 176.117 -0.016 0.000 1.115 349 I CA 1.019 62.318 61.300 -0.003 0.000 1.392 349 I CB -0.322 37.680 38.000 0.003 0.000 1.065 349 I HN 0.270 nan 8.210 nan 0.000 0.418 350 L N 0.222 121.435 121.223 -0.016 0.000 2.131 350 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 350 L C 2.672 179.529 176.870 -0.023 0.000 1.092 350 L CA 1.234 56.063 54.840 -0.019 0.000 0.759 350 L CB -0.490 41.562 42.059 -0.012 0.000 0.903 350 L HN 0.372 nan 8.230 nan 0.000 0.435 351 Q N 0.350 120.133 119.800 -0.029 0.000 2.119 351 Q HA -0.205 4.134 4.340 -0.002 0.000 0.201 351 Q C 2.344 178.299 176.000 -0.075 0.000 0.972 351 Q CA 1.379 57.155 55.803 -0.045 0.000 0.847 351 Q CB -0.002 28.710 28.738 -0.043 0.000 0.903 351 Q HN 0.514 nan 8.270 nan 0.000 0.433 352 L N -0.262 120.918 121.223 -0.072 0.000 2.046 352 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 352 L C 2.386 179.214 176.870 -0.069 0.000 1.077 352 L CA 0.765 55.533 54.840 -0.119 0.000 0.747 352 L CB -0.312 41.731 42.059 -0.025 0.000 0.896 352 L HN 0.149 nan 8.230 nan 0.000 0.432 353 V N 0.075 119.999 119.914 0.016 0.000 2.295 353 V HA -0.346 3.773 4.120 -0.002 0.000 0.246 353 V C 2.551 178.664 176.094 0.032 0.000 1.049 353 V CA 2.054 64.389 62.300 0.058 0.000 1.024 353 V CB -0.597 31.231 31.823 0.009 0.000 0.648 353 V HN 0.467 nan 8.190 nan 0.000 0.447 354 K N 0.383 120.776 120.400 -0.013 0.000 2.032 354 K HA -0.283 4.036 4.320 -0.002 0.000 0.209 354 K C 2.337 178.918 176.600 -0.031 0.000 1.048 354 K CA 2.130 58.406 56.287 -0.019 0.000 0.927 354 K CB -0.222 32.261 32.500 -0.029 0.000 0.712 354 K HN 0.382 nan 8.250 nan 0.000 0.441 355 K N -0.513 119.832 120.400 -0.091 0.000 2.026 355 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 355 K C 2.102 178.655 176.600 -0.079 0.000 1.048 355 K CA 1.597 57.800 56.287 -0.139 0.000 0.929 355 K CB -0.184 32.154 32.500 -0.271 0.000 0.713 355 K HN 0.162 nan 8.250 nan 0.000 0.439 356 Y N 1.280 121.578 120.300 -0.003 0.000 2.293 356 Y HA -0.119 4.430 4.550 -0.002 0.000 0.291 356 Y C 2.154 178.052 175.900 -0.003 0.000 1.137 356 Y CA 1.072 59.176 58.100 0.006 0.000 1.202 356 Y CB -0.187 38.284 38.460 0.017 0.000 0.990 356 Y HN 0.056 nan 8.280 nan 0.000 0.537 357 K N -0.072 120.409 120.400 0.135 0.000 2.009 357 K HA -0.193 4.126 4.320 -0.002 0.000 0.210 357 K C 2.394 179.024 176.600 0.050 0.000 1.049 357 K CA 1.935 58.259 56.287 0.062 0.000 0.929 357 K CB -0.417 32.099 32.500 0.028 0.000 0.714 357 K HN 0.351 nan 8.250 nan 0.000 0.440 358 S N 0.831 116.553 115.700 0.037 0.000 2.399 358 S HA -0.148 4.321 4.470 -0.002 0.000 0.231 358 S C 1.915 176.536 174.600 0.035 0.000 1.022 358 S CA 1.187 59.402 58.200 0.024 0.000 0.983 358 S CB -0.266 62.937 63.200 0.006 0.000 0.803 358 S HN 0.213 nan 8.310 nan 0.000 0.480 359 M N 0.770 120.405 119.600 0.059 0.000 2.595 359 M HA 0.214 4.693 4.480 -0.002 0.000 0.248 359 M C -0.003 176.338 176.300 0.068 0.000 1.119 359 M CA 0.365 55.704 55.300 0.066 0.000 1.079 359 M CB -0.344 32.322 32.600 0.111 0.000 1.472 359 M HN 0.172 nan 8.290 nan 0.000 0.501 360 K N 1.288 121.734 120.400 0.077 0.000 3.257 360 K HA -0.166 4.153 4.320 -0.002 0.000 0.270 360 K C -0.463 176.191 176.600 0.091 0.000 0.984 360 K CA -0.069 56.263 56.287 0.074 0.000 0.739 360 K CB -2.149 30.395 32.500 0.074 0.000 1.351 360 K HN 0.249 nan 8.250 nan 0.000 0.463 361 L N 1.796 123.082 121.223 0.105 0.000 2.640 361 L HA -0.077 4.262 4.340 -0.002 0.000 0.280 361 L C 0.551 177.500 176.870 0.132 0.000 1.229 361 L CA 1.183 56.076 54.840 0.089 0.000 0.919 361 L CB 0.326 42.383 42.059 -0.003 0.000 1.168 361 L HN 0.155 nan 8.230 nan 0.000 0.496 362 E N 3.553 123.836 120.200 0.139 0.000 2.250 362 E HA 0.173 4.522 4.350 -0.002 0.000 0.265 362 E C 0.434 177.119 176.600 0.142 0.000 1.033 362 E CA -0.606 55.897 56.400 0.171 0.000 0.888 362 E CB 1.251 31.058 29.700 0.178 0.000 1.151 362 E HN 0.552 nan 8.360 nan 0.000 0.412 363 K N 1.018 121.499 120.400 0.135 0.000 2.063 363 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 363 K C 1.351 177.895 176.600 -0.094 0.000 1.048 363 K CA 1.608 57.867 56.287 -0.047 0.000 0.928 363 K CB 0.121 32.633 32.500 0.020 0.000 0.713 363 K HN 0.378 nan 8.250 nan 0.000 0.442 364 E N 0.723 120.842 120.200 -0.134 0.000 2.097 364 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 364 E C 1.758 178.115 176.600 -0.406 0.000 1.000 364 E CA 1.886 58.069 56.400 -0.363 0.000 0.804 364 E CB 0.010 29.275 29.700 -0.724 0.000 0.740 364 E HN 0.421 nan 8.360 nan 0.000 0.454 365 E N -0.602 119.436 120.200 -0.270 0.000 2.072 365 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 365 E C 1.858 178.379 176.600 -0.132 0.000 0.982 365 E CA 0.687 56.982 56.400 -0.175 0.000 0.803 365 E CB -0.238 29.434 29.700 -0.047 0.000 0.755 365 E HN 0.234 nan 8.360 nan 0.000 0.453 366 F N 2.268 122.041 119.950 -0.294 0.000 2.065 366 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 366 F C 2.200 177.830 175.800 -0.283 0.000 1.112 366 F CA 1.803 59.585 58.000 -0.364 0.000 1.212 366 F CB -0.695 37.924 39.000 -0.636 0.000 0.975 366 F HN -0.075 nan 8.300 nan 0.000 0.476 367 V N -2.014 117.521 119.914 -0.631 0.000 2.427 367 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 367 V C 2.035 177.959 176.094 -0.285 0.000 1.051 367 V CA 2.306 64.240 62.300 -0.609 0.000 1.048 367 V CB -1.782 29.848 31.823 -0.322 0.000 0.666 367 V HN 0.463 nan 8.190 nan 0.000 0.456 368 T N 1.110 115.533 114.554 -0.218 0.000 2.821 368 T HA 0.060 4.409 4.350 -0.002 0.000 0.267 368 T C 1.921 176.573 174.700 -0.080 0.000 1.046 368 T CA 1.870 63.900 62.100 -0.116 0.000 1.139 368 T CB -0.363 68.430 68.868 -0.125 0.000 0.871 368 T HN 0.415 nan 8.240 nan 0.000 0.454 369 L N 0.371 121.526 121.223 -0.114 0.000 2.141 369 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 369 L C 2.691 179.523 176.870 -0.063 0.000 1.094 369 L CA 1.191 55.996 54.840 -0.058 0.000 0.763 369 L CB -0.394 41.646 42.059 -0.031 0.000 0.908 369 L HN 0.197 nan 8.230 nan 0.000 0.437 370 K N 0.047 120.344 120.400 -0.171 0.000 2.026 370 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 370 K C 2.239 178.922 176.600 0.137 0.000 1.048 370 K CA 1.431 57.642 56.287 -0.126 0.000 0.929 370 K CB -0.228 32.011 32.500 -0.436 0.000 0.713 370 K HN 0.281 nan 8.250 nan 0.000 0.439 371 A N 1.459 124.388 122.820 0.182 0.000 1.902 371 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 371 A C 2.109 179.728 177.584 0.060 0.000 1.181 371 A CA 1.290 53.404 52.037 0.128 0.000 0.623 371 A CB -0.566 18.443 19.000 0.015 0.000 0.818 371 A HN 0.182 nan 8.150 nan 0.000 0.443 372 I N -0.256 120.340 120.570 0.043 0.000 2.226 372 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 372 I C 2.957 179.101 176.117 0.045 0.000 1.100 372 I CA 1.013 62.337 61.300 0.041 0.000 1.374 372 I CB -0.307 37.713 38.000 0.032 0.000 1.057 372 I HN 0.364 nan 8.210 nan 0.000 0.413 373 A N 0.634 123.482 122.820 0.047 0.000 1.933 373 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 373 A C 2.239 179.863 177.584 0.068 0.000 1.175 373 A CA 1.531 53.597 52.037 0.047 0.000 0.628 373 A CB -0.751 18.271 19.000 0.036 0.000 0.814 373 A HN 0.384 nan 8.150 nan 0.000 0.444 374 L N -0.155 121.125 121.223 0.095 0.000 1.994 374 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 374 L C 2.664 179.601 176.870 0.112 0.000 1.071 374 L CA 2.442 57.349 54.840 0.112 0.000 0.745 374 L CB -0.875 41.239 42.059 0.093 0.000 0.892 374 L HN 0.322 nan 8.230 nan 0.000 0.431 375 A N -0.943 121.932 122.820 0.092 0.000 2.015 375 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 375 A C 1.921 179.550 177.584 0.075 0.000 1.163 375 A CA 1.659 53.755 52.037 0.099 0.000 0.646 375 A CB -0.759 18.289 19.000 0.080 0.000 0.806 375 A HN 0.598 nan 8.150 nan 0.000 0.448 376 N N -0.285 118.450 118.700 0.058 0.000 2.279 376 N HA 0.014 4.753 4.740 -0.002 0.000 0.226 376 N C 1.107 176.639 175.510 0.036 0.000 1.126 376 N CA 0.722 53.795 53.050 0.037 0.000 0.846 376 N CB -0.092 38.406 38.487 0.019 0.000 1.050 376 N HN 0.362 nan 8.380 nan 0.000 0.502 377 S N -0.941 114.792 115.700 0.055 0.000 2.607 377 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 377 S C 0.117 174.740 174.600 0.038 0.000 0.969 377 S CA 0.054 58.285 58.200 0.052 0.000 0.927 377 S CB -0.029 63.221 63.200 0.083 0.000 0.772 377 S HN 0.265 nan 8.310 nan 0.000 0.533 378 D N 1.220 121.637 120.400 0.029 0.000 2.870 378 D HA -0.142 4.497 4.640 -0.002 0.000 0.228 378 D C -0.108 176.189 176.300 -0.005 0.000 1.147 378 D CA 1.013 55.017 54.000 0.007 0.000 0.757 378 D CB -1.838 38.961 40.800 -0.003 0.000 1.091 378 D HN 0.567 nan 8.370 nan 0.000 0.429 379 S N -0.750 114.959 115.700 0.016 0.000 2.552 379 S HA 0.086 4.555 4.470 -0.002 0.000 0.289 379 S C 1.613 176.154 174.600 -0.098 0.000 1.304 379 S CA -0.015 58.183 58.200 -0.004 0.000 1.063 379 S CB 0.596 63.839 63.200 0.071 0.000 0.848 379 S HN 0.205 nan 8.310 nan 0.000 0.499 380 M N 3.655 123.085 119.600 -0.284 0.000 2.619 380 M HA 0.041 4.520 4.480 -0.002 0.000 0.251 380 M C 0.476 176.548 176.300 -0.379 0.000 1.106 380 M CA 1.026 56.090 55.300 -0.394 0.000 1.086 380 M CB -0.121 32.138 32.600 -0.569 0.000 1.465 380 M HN 0.758 nan 8.290 nan 0.000 0.506 381 H N -1.041 118.039 119.070 0.017 0.000 2.581 381 H HA 0.267 4.822 4.556 -0.002 0.000 0.275 381 H C -0.324 175.009 175.328 0.008 0.000 1.126 381 H CA -0.698 55.357 56.048 0.012 0.000 1.097 381 H CB 0.613 30.383 29.762 0.014 0.000 1.626 381 H HN 0.061 nan 8.280 nan 0.000 0.565 382 I N 1.878 122.491 120.570 0.072 0.000 2.556 382 I HA -0.047 4.122 4.170 -0.002 0.000 0.284 382 I C 1.188 177.324 176.117 0.031 0.000 1.114 382 I CA 0.558 61.885 61.300 0.046 0.000 1.418 382 I CB 0.932 38.947 38.000 0.025 0.000 1.394 382 I HN 0.463 nan 8.210 nan 0.000 0.552 383 E N 2.917 123.129 120.200 0.019 0.000 2.030 383 E HA -0.095 4.254 4.350 -0.002 0.000 0.189 383 E C 0.034 176.634 176.600 -0.001 0.000 0.974 383 E CA 0.690 57.095 56.400 0.008 0.000 0.807 383 E CB 0.217 29.916 29.700 -0.002 0.000 0.771 383 E HN 0.504 nan 8.360 nan 0.000 0.451 384 D N 0.933 121.328 120.400 -0.008 0.000 2.518 384 D HA 0.084 4.723 4.640 -0.002 0.000 0.230 384 D C 0.810 177.107 176.300 -0.005 0.000 1.138 384 D CA -0.161 53.832 54.000 -0.011 0.000 0.964 384 D CB 1.008 41.795 40.800 -0.022 0.000 1.011 384 D HN -0.172 nan 8.370 nan 0.000 0.517 385 V N 3.128 123.042 119.914 0.000 0.000 2.287 385 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 385 V C 2.180 178.277 176.094 0.005 0.000 1.053 385 V CA 1.728 64.030 62.300 0.004 0.000 1.027 385 V CB -0.325 31.500 31.823 0.004 0.000 0.646 385 V HN 0.522 nan 8.190 nan 0.000 0.447 386 E N 0.236 120.438 120.200 0.003 0.000 2.110 386 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 386 E C 2.307 178.910 176.600 0.005 0.000 0.988 386 E CA 1.262 57.664 56.400 0.004 0.000 0.804 386 E CB -0.315 29.387 29.700 0.002 0.000 0.745 386 E HN 0.624 nan 8.360 nan 0.000 0.458 387 A N 0.966 123.785 122.820 -0.002 0.000 1.930 387 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 387 A C 2.491 180.078 177.584 0.004 0.000 1.175 387 A CA 0.877 52.911 52.037 -0.005 0.000 0.627 387 A CB -0.497 18.491 19.000 -0.020 0.000 0.815 387 A HN 0.100 nan 8.150 nan 0.000 0.443 388 V N -0.099 119.820 119.914 0.008 0.000 2.343 388 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 388 V C 2.731 178.845 176.094 0.033 0.000 1.051 388 V CA 2.041 64.356 62.300 0.025 0.000 1.036 388 V CB -0.670 31.169 31.823 0.027 0.000 0.654 388 V HN 0.559 nan 8.190 nan 0.000 0.451 389 Q N 0.068 119.884 119.800 0.026 0.000 2.170 389 Q HA -0.231 4.108 4.340 -0.002 0.000 0.203 389 Q C 2.302 178.323 176.000 0.035 0.000 0.976 389 Q CA 1.707 57.528 55.803 0.030 0.000 0.858 389 Q CB -0.162 28.590 28.738 0.024 0.000 0.907 389 Q HN 0.594 nan 8.270 nan 0.000 0.433 390 K N 0.794 121.210 120.400 0.027 0.000 2.026 390 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 390 K C 1.983 178.604 176.600 0.035 0.000 1.048 390 K CA 0.997 57.300 56.287 0.027 0.000 0.929 390 K CB -0.736 31.773 32.500 0.015 0.000 0.713 390 K HN 0.154 nan 8.250 nan 0.000 0.439 391 L N 1.352 122.599 121.223 0.039 0.000 2.012 391 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 391 L C 2.145 179.051 176.870 0.060 0.000 1.073 391 L CA 1.844 56.716 54.840 0.052 0.000 0.748 391 L CB -0.685 41.417 42.059 0.072 0.000 0.891 391 L HN 0.370 nan 8.230 nan 0.000 0.431 392 Q N -0.827 119.010 119.800 0.063 0.000 2.077 392 Q HA -0.292 4.047 4.340 -0.002 0.000 0.206 392 Q C 1.981 178.042 176.000 0.101 0.000 0.989 392 Q CA 2.100 57.946 55.803 0.071 0.000 0.853 392 Q CB -0.326 28.445 28.738 0.056 0.000 0.907 392 Q HN 0.629 nan 8.270 nan 0.000 0.418 393 D N -0.335 120.119 120.400 0.090 0.000 2.117 393 D HA -0.119 4.520 4.640 -0.002 0.000 0.198 393 D C 1.781 178.124 176.300 0.071 0.000 0.982 393 D CA 0.702 54.762 54.000 0.100 0.000 0.828 393 D CB 0.117 40.956 40.800 0.065 0.000 0.967 393 D HN -0.009 nan 8.370 nan 0.000 0.464 394 V N 0.353 120.298 119.914 0.051 0.000 2.332 394 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 394 V C 2.524 178.645 176.094 0.044 0.000 1.055 394 V CA 1.404 63.725 62.300 0.034 0.000 1.038 394 V CB -0.408 31.431 31.823 0.027 0.000 0.651 394 V HN 0.313 nan 8.190 nan 0.000 0.450 395 L N -1.146 120.116 121.223 0.064 0.000 2.131 395 L HA -0.117 4.221 4.340 -0.002 0.000 0.206 395 L C 2.513 179.454 176.870 0.117 0.000 1.087 395 L CA 1.641 56.522 54.840 0.069 0.000 0.767 395 L CB -0.847 41.245 42.059 0.055 0.000 0.917 395 L HN 0.459 nan 8.230 nan 0.000 0.441 396 H N 0.442 119.527 119.070 0.025 0.000 2.319 396 H HA -0.266 4.289 4.556 -0.002 0.000 0.297 396 H C 2.220 177.569 175.328 0.036 0.000 1.097 396 H CA 1.984 58.049 56.048 0.029 0.000 1.285 396 H CB 0.294 30.072 29.762 0.027 0.000 1.368 396 H HN 0.385 nan 8.280 nan 0.000 0.495 397 E N 0.282 120.431 120.200 -0.086 0.000 2.085 397 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 397 E C 2.333 178.916 176.600 -0.029 0.000 0.994 397 E CA 0.981 57.304 56.400 -0.128 0.000 0.801 397 E CB -0.156 29.503 29.700 -0.069 0.000 0.743 397 E HN 0.574 nan 8.360 nan 0.000 0.453 398 A N 1.047 123.882 122.820 0.026 0.000 1.877 398 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 398 A C 2.153 179.794 177.584 0.094 0.000 1.186 398 A CA 1.414 53.488 52.037 0.062 0.000 0.620 398 A CB -0.738 18.294 19.000 0.054 0.000 0.822 398 A HN 0.393 nan 8.150 nan 0.000 0.443 399 L N -0.492 120.787 121.223 0.095 0.000 2.012 399 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 399 L C 2.487 179.449 176.870 0.152 0.000 1.073 399 L CA 2.230 57.150 54.840 0.134 0.000 0.748 399 L CB -0.621 41.532 42.059 0.157 0.000 0.891 399 L HN 0.376 nan 8.230 nan 0.000 0.431 400 Q N -0.329 119.519 119.800 0.080 0.000 2.050 400 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 400 Q C 2.029 178.058 176.000 0.049 0.000 0.980 400 Q CA 1.867 57.692 55.803 0.036 0.000 0.840 400 Q CB -0.549 28.130 28.738 -0.098 0.000 0.898 400 Q HN 0.589 nan 8.270 nan 0.000 0.424 401 D N -0.258 120.172 120.400 0.050 0.000 2.097 401 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 401 D C 1.824 178.177 176.300 0.090 0.000 0.989 401 D CA 0.949 54.986 54.000 0.061 0.000 0.827 401 D CB -0.462 40.379 40.800 0.068 0.000 0.966 401 D HN 0.264 nan 8.370 nan 0.000 0.456 402 Y N 2.016 122.326 120.300 0.016 0.000 2.128 402 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 402 Y C 2.099 178.007 175.900 0.014 0.000 1.154 402 Y CA 1.664 59.756 58.100 -0.013 0.000 1.149 402 Y CB 0.049 38.470 38.460 -0.065 0.000 0.976 402 Y HN -0.142 nan 8.280 nan 0.000 0.505 403 E N 0.267 120.516 120.200 0.081 0.000 2.106 403 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 403 E C 2.400 178.995 176.600 -0.009 0.000 0.984 403 E CA 1.068 57.494 56.400 0.044 0.000 0.806 403 E CB -0.715 29.057 29.700 0.121 0.000 0.750 403 E HN 0.591 nan 8.360 nan 0.000 0.458 404 A N 0.910 123.726 122.820 -0.006 0.000 1.972 404 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 404 A C 2.406 179.962 177.584 -0.046 0.000 1.169 404 A CA 1.803 53.833 52.037 -0.011 0.000 0.635 404 A CB -0.736 18.265 19.000 0.001 0.000 0.810 404 A HN 0.328 nan 8.150 nan 0.000 0.446 405 G N -1.868 106.878 108.800 -0.091 0.000 2.459 405 G HA2 0.010 3.969 3.960 -0.002 0.000 0.213 405 G HA3 0.010 3.969 3.960 -0.002 0.000 0.213 405 G C 1.481 176.268 174.900 -0.188 0.000 1.155 405 G CA 0.591 45.626 45.100 -0.108 0.000 0.811 405 G HN 0.448 nan 8.290 nan 0.000 0.534 406 Q N -0.201 119.390 119.800 -0.349 0.000 2.378 406 Q HA 0.117 4.456 4.340 -0.002 0.000 0.216 406 Q C 0.115 175.802 176.000 -0.521 0.000 0.892 406 Q CA 0.404 55.916 55.803 -0.483 0.000 0.931 406 Q CB 0.621 28.843 28.738 -0.861 0.000 1.086 406 Q HN 0.533 nan 8.270 nan 0.000 0.528 407 H N -0.140 118.827 119.070 -0.171 0.000 2.535 407 H HA 0.312 4.867 4.556 -0.002 0.000 0.232 407 H C 0.701 175.999 175.328 -0.050 0.000 1.405 407 H CA -0.114 55.884 56.048 -0.084 0.000 1.224 407 H CB 0.320 30.049 29.762 -0.055 0.000 1.763 407 H HN 0.083 nan 8.280 nan 0.000 0.529 408 M N 0.486 120.089 119.600 0.006 0.000 2.358 408 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 408 M C 2.364 178.680 176.300 0.027 0.000 1.064 408 M CA 1.356 56.662 55.300 0.009 0.000 1.093 408 M CB 0.154 32.745 32.600 -0.015 0.000 1.401 408 M HN 0.320 nan 8.290 nan 0.000 0.440 409 E N 0.102 120.327 120.200 0.042 0.000 2.274 409 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 409 E C -0.182 176.448 176.600 0.050 0.000 0.996 409 E CA 1.191 57.618 56.400 0.044 0.000 0.840 409 E CB -0.192 29.538 29.700 0.051 0.000 0.772 409 E HN 0.311 nan 8.360 nan 0.000 0.491 410 D N 1.061 121.500 120.400 0.066 0.000 2.375 410 D HA 0.186 4.825 4.640 -0.002 0.000 0.259 410 D C -2.039 174.287 176.300 0.044 0.000 1.235 410 D CA -2.394 51.634 54.000 0.047 0.000 0.924 410 D CB 1.626 42.448 40.800 0.037 0.000 1.143 410 D HN -0.159 nan 8.370 nan 0.000 0.529 411 P HA 0.025 nan 4.420 nan 0.000 0.242 411 P C 0.590 177.910 177.300 0.033 0.000 1.197 411 P CA 0.242 63.362 63.100 0.032 0.000 0.765 411 P CB 0.337 32.052 31.700 0.025 0.000 0.936 412 R N -0.633 119.885 120.500 0.030 0.000 2.507 412 R HA 0.240 4.579 4.340 -0.002 0.000 0.298 412 R C 2.115 178.432 176.300 0.027 0.000 0.999 412 R CA -0.264 55.854 56.100 0.030 0.000 1.082 412 R CB -0.044 30.270 30.300 0.024 0.000 1.246 412 R HN 0.035 nan 8.270 nan 0.000 0.553 413 R N 0.985 121.498 120.500 0.021 0.000 2.092 413 R HA -0.074 4.264 4.340 -0.002 0.000 0.231 413 R C 1.925 178.242 176.300 0.029 0.000 1.119 413 R CA 1.572 57.671 56.100 -0.001 0.000 0.970 413 R CB -0.046 30.216 30.300 -0.064 0.000 0.864 413 R HN 0.207 nan 8.270 nan 0.000 0.440 414 A N 0.208 123.065 122.820 0.061 0.000 1.883 414 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 414 A C 2.338 179.974 177.584 0.086 0.000 1.186 414 A CA 1.790 53.886 52.037 0.097 0.000 0.624 414 A CB -1.325 17.755 19.000 0.132 0.000 0.822 414 A HN 0.563 nan 8.150 nan 0.000 0.444 415 G N -0.491 108.352 108.800 0.072 0.000 2.418 415 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 415 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 415 G C 1.667 176.585 174.900 0.030 0.000 1.158 415 G CA 1.105 46.233 45.100 0.047 0.000 0.771 415 G HN 0.575 nan 8.290 nan 0.000 0.545 416 K N -0.450 119.968 120.400 0.030 0.000 2.063 416 K HA -0.053 4.266 4.320 -0.002 0.000 0.208 416 K C 2.679 179.304 176.600 0.043 0.000 1.048 416 K CA 1.272 57.573 56.287 0.024 0.000 0.928 416 K CB -0.227 32.283 32.500 0.017 0.000 0.713 416 K HN 0.194 nan 8.250 nan 0.000 0.442 417 M N 0.732 120.371 119.600 0.065 0.000 2.080 417 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 417 M C 2.260 178.612 176.300 0.088 0.000 1.068 417 M CA 1.610 56.974 55.300 0.107 0.000 1.109 417 M CB -0.930 31.730 32.600 0.099 0.000 1.342 417 M HN 0.160 nan 8.290 nan 0.000 0.405 418 L N -0.803 120.447 121.223 0.046 0.000 2.083 418 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 418 L C 2.340 179.214 176.870 0.006 0.000 1.083 418 L CA 0.924 55.770 54.840 0.010 0.000 0.752 418 L CB -0.529 41.504 42.059 -0.043 0.000 0.899 418 L HN 0.294 nan 8.230 nan 0.000 0.433 419 M N -0.519 119.084 119.600 0.005 0.000 2.686 419 M HA -0.075 4.404 4.480 -0.002 0.000 0.246 419 M C 1.866 178.154 176.300 -0.021 0.000 1.096 419 M CA 1.214 56.508 55.300 -0.009 0.000 1.076 419 M CB -0.387 32.206 32.600 -0.011 0.000 1.504 419 M HN 0.363 nan 8.290 nan 0.000 0.524 420 T N -2.711 111.839 114.554 -0.005 0.000 3.065 420 T HA 0.143 4.492 4.350 -0.002 0.000 0.252 420 T C 1.559 176.253 174.700 -0.009 0.000 1.099 420 T CA 0.111 62.180 62.100 -0.052 0.000 1.063 420 T CB -0.167 68.653 68.868 -0.081 0.000 0.948 420 T HN 0.342 nan 8.240 nan 0.000 0.506 421 L N 0.884 122.122 121.223 0.024 0.000 2.093 421 L HA 0.075 4.413 4.340 -0.002 0.000 0.208 421 L C -0.416 176.456 176.870 0.002 0.000 1.085 421 L CA 1.053 55.909 54.840 0.027 0.000 0.755 421 L CB -1.518 40.554 42.059 0.022 0.000 0.904 421 L HN 0.217 nan 8.230 nan 0.000 0.435 422 P HA -0.217 nan 4.420 nan 0.000 0.216 422 P C 1.770 179.057 177.300 -0.023 0.000 1.153 422 P CA 1.236 64.325 63.100 -0.018 0.000 0.858 422 P CB 0.061 31.748 31.700 -0.022 0.000 0.789 423 L N -1.228 119.973 121.223 -0.036 0.000 2.141 423 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 423 L C 2.124 178.978 176.870 -0.027 0.000 1.094 423 L CA 1.447 56.261 54.840 -0.042 0.000 0.763 423 L CB -1.439 40.576 42.059 -0.073 0.000 0.908 423 L HN -0.147 nan 8.230 nan 0.000 0.437 424 L N -0.260 120.956 121.223 -0.011 0.000 2.012 424 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 424 L C 2.742 179.608 176.870 -0.006 0.000 1.073 424 L CA 1.980 56.828 54.840 0.013 0.000 0.748 424 L CB -0.686 41.407 42.059 0.056 0.000 0.891 424 L HN 0.304 nan 8.230 nan 0.000 0.431 425 R N -0.344 120.150 120.500 -0.010 0.000 2.083 425 R HA -0.231 4.108 4.340 -0.002 0.000 0.237 425 R C 2.415 178.701 176.300 -0.022 0.000 1.137 425 R CA 2.178 58.266 56.100 -0.019 0.000 0.951 425 R CB -0.749 29.543 30.300 -0.014 0.000 0.851 425 R HN 0.677 nan 8.270 nan 0.000 0.434 426 Q N -0.808 118.981 119.800 -0.018 0.000 2.061 426 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 426 Q C 1.453 177.446 176.000 -0.012 0.000 0.984 426 Q CA 2.450 58.244 55.803 -0.015 0.000 0.846 426 Q CB -0.166 28.562 28.738 -0.016 0.000 0.902 426 Q HN 0.444 nan 8.270 nan 0.000 0.421 427 T N 0.265 114.811 114.554 -0.013 0.000 2.821 427 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 427 T C 2.025 176.720 174.700 -0.008 0.000 1.046 427 T CA 1.298 63.395 62.100 -0.005 0.000 1.139 427 T CB -0.149 68.717 68.868 -0.003 0.000 0.871 427 T HN 0.236 nan 8.240 nan 0.000 0.454 428 S N 1.160 116.839 115.700 -0.034 0.000 2.371 428 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 428 S C 2.412 176.971 174.600 -0.067 0.000 1.029 428 S CA 1.201 59.353 58.200 -0.080 0.000 0.978 428 S CB -0.601 62.523 63.200 -0.126 0.000 0.833 428 S HN 0.525 nan 8.310 nan 0.000 0.466 429 T N 2.432 116.963 114.554 -0.038 0.000 2.720 429 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 429 T C 1.760 176.473 174.700 0.021 0.000 1.037 429 T CA 1.284 63.375 62.100 -0.015 0.000 1.144 429 T CB -0.216 68.646 68.868 -0.010 0.000 0.864 429 T HN 0.396 nan 8.240 nan 0.000 0.444 430 K N 0.964 121.382 120.400 0.029 0.000 2.057 430 K HA 0.068 4.387 4.320 -0.002 0.000 0.206 430 K C 2.674 179.345 176.600 0.117 0.000 1.050 430 K CA 1.120 57.443 56.287 0.059 0.000 0.935 430 K CB -0.261 32.260 32.500 0.034 0.000 0.715 430 K HN 0.278 nan 8.250 nan 0.000 0.439 431 A N 0.955 123.845 122.820 0.116 0.000 1.902 431 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 431 A C 2.364 180.157 177.584 0.350 0.000 1.181 431 A CA 1.360 53.543 52.037 0.245 0.000 0.623 431 A CB -0.662 18.441 19.000 0.171 0.000 0.818 431 A HN 0.060 nan 8.150 nan 0.000 0.443 432 V N 1.397 121.408 119.914 0.161 0.000 2.261 432 V HA -0.364 3.755 4.120 -0.002 0.000 0.246 432 V C 2.875 179.133 176.094 0.273 0.000 1.047 432 V CA 2.370 64.781 62.300 0.186 0.000 1.015 432 V CB -1.136 30.721 31.823 0.056 0.000 0.642 432 V HN 0.886 nan 8.190 nan 0.000 0.446 433 Q N -0.042 119.873 119.800 0.191 0.000 2.084 433 Q HA -0.311 4.028 4.340 -0.002 0.000 0.202 433 Q C 2.155 178.290 176.000 0.225 0.000 0.978 433 Q CA 2.399 58.311 55.803 0.182 0.000 0.844 433 Q CB -0.785 28.013 28.738 0.101 0.000 0.898 433 Q HN 0.782 nan 8.270 nan 0.000 0.426 434 H N 0.214 119.356 119.070 0.121 0.000 2.319 434 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 434 H C 1.354 176.668 175.328 -0.024 0.000 1.092 434 H CA 2.227 58.279 56.048 0.007 0.000 1.302 434 H CB -0.220 29.492 29.762 -0.083 0.000 1.373 434 H HN 0.279 nan 8.280 nan 0.000 0.497 435 F N -1.462 118.644 119.950 0.259 0.000 2.456 435 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 435 F C 2.013 177.934 175.800 0.202 0.000 1.104 435 F CA 0.637 58.786 58.000 0.249 0.000 1.435 435 F CB -0.325 38.920 39.000 0.408 0.000 1.078 435 F HN 0.222 nan 8.300 nan 0.000 0.546 436 Y N 1.079 121.519 120.300 0.232 0.000 2.200 436 Y HA -0.223 4.326 4.550 -0.002 0.000 0.290 436 Y C 2.046 177.980 175.900 0.057 0.000 1.137 436 Y CA 1.823 60.004 58.100 0.136 0.000 1.163 436 Y CB -0.758 37.768 38.460 0.110 0.000 0.988 436 Y HN 0.045 nan 8.280 nan 0.000 0.518 437 N N -0.160 118.602 118.700 0.103 0.000 2.120 437 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 437 N C 1.746 177.182 175.510 -0.123 0.000 1.024 437 N CA 1.540 54.568 53.050 -0.036 0.000 0.852 437 N CB -0.203 38.226 38.487 -0.096 0.000 1.003 437 N HN 0.322 nan 8.380 nan 0.000 0.424 438 I N 1.328 121.806 120.570 -0.152 0.000 2.252 438 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 438 I C 2.492 178.578 176.117 -0.052 0.000 1.102 438 I CA 1.008 62.236 61.300 -0.119 0.000 1.385 438 I CB -0.183 37.745 38.000 -0.120 0.000 1.064 438 I HN 0.127 nan 8.210 nan 0.000 0.414 439 K N 1.406 121.788 120.400 -0.031 0.000 2.063 439 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 439 K C 2.133 178.638 176.600 -0.157 0.000 1.048 439 K CA 1.532 57.773 56.287 -0.077 0.000 0.928 439 K CB -0.108 32.314 32.500 -0.131 0.000 0.713 439 K HN 0.305 nan 8.250 nan 0.000 0.442 440 L N 0.605 121.694 121.223 -0.223 0.000 2.217 440 L HA -0.107 4.232 4.340 -0.002 0.000 0.211 440 L C 2.092 178.904 176.870 -0.097 0.000 1.107 440 L CA 1.042 55.776 54.840 -0.178 0.000 0.783 440 L CB -0.241 41.718 42.059 -0.167 0.000 0.919 440 L HN 0.243 nan 8.230 nan 0.000 0.442 441 E N 0.012 120.161 120.200 -0.084 0.000 2.274 441 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 441 E C 1.583 178.153 176.600 -0.049 0.000 0.996 441 E CA 0.581 56.944 56.400 -0.061 0.000 0.840 441 E CB -0.007 29.655 29.700 -0.065 0.000 0.772 441 E HN 0.572 nan 8.360 nan 0.000 0.491 442 G N 1.539 110.308 108.800 -0.051 0.000 2.189 442 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.267 442 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.267 442 G C 0.903 175.783 174.900 -0.033 0.000 0.975 442 G CA 0.932 46.008 45.100 -0.041 0.000 0.644 442 G HN 0.277 nan 8.290 nan 0.000 0.537 443 K N -0.792 119.589 120.400 -0.033 0.000 2.361 443 K HA 0.349 4.668 4.320 -0.002 0.000 0.196 443 K C 0.547 177.130 176.600 -0.028 0.000 1.039 443 K CA 0.618 56.888 56.287 -0.029 0.000 1.001 443 K CB 0.949 33.433 32.500 -0.028 0.000 0.795 443 K HN 0.282 nan 8.250 nan 0.000 0.495 444 V N 4.406 124.304 119.914 -0.027 0.000 2.350 444 V HA 0.194 4.313 4.120 -0.002 0.000 0.285 444 V C -2.332 173.733 176.094 -0.047 0.000 1.014 444 V CA -2.074 60.209 62.300 -0.029 0.000 0.831 444 V CB 1.226 33.049 31.823 -0.000 0.000 1.000 444 V HN 0.089 nan 8.190 nan 0.000 0.433 445 P HA 0.332 nan 4.420 nan 0.000 0.271 445 P C -0.855 176.324 177.300 -0.202 0.000 1.216 445 P CA -0.087 62.940 63.100 -0.121 0.000 0.771 445 P CB 0.795 32.415 31.700 -0.133 0.000 0.864 446 M N 1.980 121.476 119.600 -0.175 0.000 2.530 446 M HA 0.333 4.812 4.480 -0.002 0.000 0.307 446 M C 0.163 176.364 176.300 -0.165 0.000 1.161 446 M CA -0.695 54.493 55.300 -0.187 0.000 0.903 446 M CB 2.165 34.814 32.600 0.082 0.000 1.711 446 M HN 0.384 nan 8.290 nan 0.000 0.451 447 H N 0.068 119.152 119.070 0.025 0.000 2.534 447 H HA 0.193 4.748 4.556 -0.002 0.000 0.364 447 H C 0.748 176.113 175.328 0.062 0.000 1.328 447 H CA -0.352 55.714 56.048 0.030 0.000 1.415 447 H CB 1.071 30.835 29.762 0.003 0.000 1.573 447 H HN 0.629 nan 8.280 nan 0.000 0.601 448 K N 0.399 120.909 120.400 0.183 0.000 2.001 448 K HA -0.198 4.121 4.320 -0.002 0.000 0.214 448 K C 1.871 178.501 176.600 0.050 0.000 1.050 448 K CA 1.565 57.903 56.287 0.085 0.000 0.934 448 K CB -0.187 32.344 32.500 0.052 0.000 0.718 448 K HN 0.410 nan 8.250 nan 0.000 0.443 449 L N 0.471 121.725 121.223 0.052 0.000 2.056 449 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 449 L C 2.026 178.854 176.870 -0.071 0.000 1.078 449 L CA 1.507 56.339 54.840 -0.012 0.000 0.749 449 L CB -0.724 41.336 42.059 0.002 0.000 0.901 449 L HN 0.266 nan 8.230 nan 0.000 0.433 450 F N -0.375 119.499 119.950 -0.126 0.000 2.095 450 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 450 F C 2.149 177.821 175.800 -0.213 0.000 1.104 450 F CA 1.842 59.724 58.000 -0.197 0.000 1.232 450 F CB -0.297 38.664 39.000 -0.065 0.000 0.987 450 F HN 0.040 nan 8.300 nan 0.000 0.475 451 L N 0.131 121.367 121.223 0.022 0.000 2.042 451 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 451 L C 2.537 179.326 176.870 -0.134 0.000 1.076 451 L CA 1.972 56.788 54.840 -0.040 0.000 0.749 451 L CB -0.852 41.232 42.059 0.042 0.000 0.893 451 L HN 0.257 nan 8.230 nan 0.000 0.432 452 E N -0.138 119.977 120.200 -0.142 0.000 2.070 452 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 452 E C 2.332 178.772 176.600 -0.268 0.000 1.004 452 E CA 1.472 57.778 56.400 -0.156 0.000 0.805 452 E CB 0.075 29.698 29.700 -0.129 0.000 0.744 452 E HN 0.295 nan 8.360 nan 0.000 0.451 453 M N 0.349 119.633 119.600 -0.527 0.000 2.117 453 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 453 M C 2.473 178.407 176.300 -0.609 0.000 1.065 453 M CA 1.158 55.907 55.300 -0.918 0.000 1.114 453 M CB -0.940 30.470 32.600 -1.984 0.000 1.361 453 M HN 0.273 nan 8.290 nan 0.000 0.408 454 L N -0.273 120.642 121.223 -0.513 0.000 2.083 454 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 454 L C 1.851 178.811 176.870 0.150 0.000 1.083 454 L CA 1.297 56.120 54.840 -0.029 0.000 0.752 454 L CB -0.287 41.724 42.059 -0.079 0.000 0.899 454 L HN 0.383 nan 8.230 nan 0.000 0.433 455 E N -0.258 119.979 120.200 0.061 0.000 2.489 455 E HA 0.096 4.445 4.350 -0.002 0.000 0.193 455 E C 0.640 177.281 176.600 0.068 0.000 1.057 455 E CA -0.165 56.317 56.400 0.136 0.000 0.866 455 E CB 0.205 29.956 29.700 0.086 0.000 0.916 455 E HN 0.389 nan 8.360 nan 0.000 0.500 456 A N 1.424 124.264 122.820 0.034 0.000 2.445 456 A HA 0.088 4.407 4.320 -0.002 0.000 0.242 456 A C -0.010 177.612 177.584 0.064 0.000 1.075 456 A CA -0.126 51.935 52.037 0.040 0.000 0.777 456 A CB 0.285 19.318 19.000 0.054 0.000 1.013 456 A HN -0.071 nan 8.150 nan 0.000 0.493 457 K N 1.730 122.173 120.400 0.072 0.000 2.315 457 K HA 0.335 4.654 4.320 -0.002 0.000 0.291 457 K C 0.385 177.068 176.600 0.138 0.000 1.074 457 K CA 0.594 56.939 56.287 0.097 0.000 0.936 457 K CB 0.194 32.767 32.500 0.121 0.000 1.049 457 K HN 1.086 nan 8.250 nan 0.000 0.471 458 V N 0.000 119.948 119.914 0.057 0.000 2.409 458 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 458 V CA 0.000 62.324 62.300 0.040 0.000 1.235 458 V CB 0.000 31.828 31.823 0.008 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556