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 1s9p_1_D DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIKLEGK VPMHKLFLEM LEAKV 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 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.966 175.900 0.110 0.000 1.272 234 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 234 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 235 N N 6.394 124.680 118.700 -0.690 0.000 2.478 235 N HA 0.199 4.939 4.740 0.000 0.000 0.291 235 N C -0.152 174.931 175.510 -0.712 0.000 1.090 235 N CA -0.388 52.353 53.050 -0.514 0.000 0.911 235 N CB 2.429 40.863 38.487 -0.088 0.000 1.546 235 N HN 0.988 nan 8.380 nan 0.000 0.500 236 K N 3.657 123.728 120.400 -0.549 0.000 2.001 236 K HA -0.117 4.203 4.320 0.000 0.000 0.214 236 K C 1.640 178.197 176.600 -0.073 0.000 1.050 236 K CA 1.289 57.447 56.287 -0.215 0.000 0.934 236 K CB 0.037 32.554 32.500 0.028 0.000 0.718 236 K HN 0.547 nan 8.250 nan 0.000 0.443 237 I N 1.263 121.776 120.570 -0.095 0.000 2.118 237 I HA -0.276 3.894 4.170 0.000 0.000 0.241 237 I C 2.439 178.529 176.117 -0.044 0.000 1.070 237 I CA 1.277 62.528 61.300 -0.083 0.000 1.327 237 I CB -1.170 36.777 38.000 -0.088 0.000 1.034 237 I HN 0.095 nan 8.210 nan 0.000 0.405 238 V N 0.543 120.399 119.914 -0.097 0.000 2.407 238 V HA -0.245 3.875 4.120 0.000 0.000 0.248 238 V C 2.600 178.649 176.094 -0.075 0.000 1.055 238 V CA 1.904 64.132 62.300 -0.120 0.000 1.049 238 V CB -0.757 30.944 31.823 -0.203 0.000 0.662 238 V HN 0.372 nan 8.190 nan 0.000 0.455 239 S N -1.597 114.059 115.700 -0.074 0.000 2.368 239 S HA -0.211 4.259 4.470 0.000 0.000 0.225 239 S C 1.915 176.526 174.600 0.020 0.000 1.030 239 S CA 1.215 59.402 58.200 -0.022 0.000 0.999 239 S CB -0.458 62.737 63.200 -0.008 0.000 0.844 239 S HN 0.653 nan 8.310 nan 0.000 0.459 240 H N 0.998 120.041 119.070 -0.045 0.000 2.319 240 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 240 H C 2.088 177.403 175.328 -0.022 0.000 1.092 240 H CA 1.476 57.512 56.048 -0.021 0.000 1.302 240 H CB -0.248 29.498 29.762 -0.027 0.000 1.373 240 H HN 0.307 nan 8.280 nan 0.000 0.497 241 L N 0.371 121.648 121.223 0.090 0.000 2.093 241 L HA -0.176 4.164 4.340 0.000 0.000 0.208 241 L C 2.692 179.580 176.870 0.029 0.000 1.085 241 L CA 0.544 55.414 54.840 0.050 0.000 0.755 241 L CB -0.353 41.706 42.059 -0.000 0.000 0.904 241 L HN 0.203 nan 8.230 nan 0.000 0.435 242 L N -0.891 120.328 121.223 -0.007 0.000 2.083 242 L HA -0.179 4.161 4.340 0.000 0.000 0.209 242 L C 2.474 179.339 176.870 -0.007 0.000 1.083 242 L CA 0.814 55.645 54.840 -0.015 0.000 0.752 242 L CB -0.430 41.620 42.059 -0.016 0.000 0.899 242 L HN 0.072 nan 8.230 nan 0.000 0.433 243 V N -0.127 119.777 119.914 -0.017 0.000 2.548 243 V HA -0.175 3.945 4.120 0.000 0.000 0.249 243 V C 2.554 178.620 176.094 -0.047 0.000 1.055 243 V CA 1.516 63.793 62.300 -0.038 0.000 1.065 243 V CB -0.631 31.149 31.823 -0.073 0.000 0.681 243 V HN 0.456 nan 8.190 nan 0.000 0.462 244 A N -1.057 121.751 122.820 -0.021 0.000 2.168 244 A HA -0.035 4.285 4.320 0.000 0.000 0.215 244 A C 1.097 178.732 177.584 0.085 0.000 1.152 244 A CA 0.340 52.364 52.037 -0.021 0.000 0.716 244 A CB -0.310 18.718 19.000 0.046 0.000 0.794 244 A HN 0.437 nan 8.150 nan 0.000 0.465 245 E N 1.597 121.826 120.200 0.048 0.000 2.558 245 E HA 0.071 4.421 4.350 0.000 0.000 0.255 245 E C -2.028 174.553 176.600 -0.032 0.000 0.968 245 E CA -1.067 55.328 56.400 -0.010 0.000 0.939 245 E CB 0.334 30.021 29.700 -0.022 0.000 0.921 245 E HN 0.413 nan 8.360 nan 0.000 0.477 246 P HA 0.150 nan 4.420 nan 0.000 0.276 246 P C -0.033 177.230 177.300 -0.062 0.000 1.252 246 P CA -0.443 62.620 63.100 -0.061 0.000 0.802 246 P CB 0.975 32.627 31.700 -0.081 0.000 1.035 247 E N 0.766 120.937 120.200 -0.049 0.000 2.392 247 E HA 0.115 4.465 4.350 0.000 0.000 0.256 247 E C 0.275 176.825 176.600 -0.083 0.000 1.145 247 E CA -0.241 56.134 56.400 -0.042 0.000 0.929 247 E CB 0.475 30.167 29.700 -0.013 0.000 0.998 247 E HN 0.306 nan 8.360 nan 0.000 0.442 248 K N 1.074 121.412 120.400 -0.104 0.000 2.469 248 K HA 0.124 4.444 4.320 0.000 0.000 0.274 248 K C 0.134 176.521 176.600 -0.355 0.000 0.983 248 K CA 0.480 56.618 56.287 -0.248 0.000 0.974 248 K CB 0.289 32.608 32.500 -0.302 0.000 0.913 248 K HN 0.343 nan 8.250 nan 0.000 0.493 249 I N 2.497 122.794 120.570 -0.454 0.000 2.545 249 I HA 0.241 4.411 4.170 0.000 0.000 0.292 249 I C -0.926 174.884 176.117 -0.512 0.000 1.040 249 I CA -0.989 60.100 61.300 -0.353 0.000 1.068 249 I CB 1.199 39.099 38.000 -0.167 0.000 1.251 249 I HN 0.417 nan 8.210 nan 0.000 0.424 250 Y N 3.126 123.424 120.300 -0.003 0.000 2.420 250 Y HA 0.501 5.051 4.550 0.000 0.000 0.334 250 Y C 1.004 176.895 175.900 -0.015 0.000 1.094 250 Y CA -0.633 57.471 58.100 0.005 0.000 1.126 250 Y CB 1.735 40.201 38.460 0.010 0.000 1.217 250 Y HN 0.624 nan 8.280 nan 0.000 0.462 251 A N 1.998 124.891 122.820 0.122 0.000 2.016 251 A HA 0.022 4.342 4.320 0.000 0.000 0.217 251 A C 0.997 178.563 177.584 -0.030 0.000 1.162 251 A CA 0.378 52.396 52.037 -0.031 0.000 0.662 251 A CB -0.694 18.202 19.000 -0.173 0.000 0.812 251 A HN 0.953 nan 8.150 nan 0.000 0.450 252 M N -0.199 119.437 119.600 0.060 0.000 2.303 252 M HA -0.111 4.369 4.480 0.000 0.000 0.189 252 M C -2.223 174.075 176.300 -0.004 0.000 0.688 252 M CA 0.204 55.526 55.300 0.036 0.000 0.479 252 M CB -1.686 30.932 32.600 0.030 0.000 1.094 252 M HN 0.324 nan 8.290 nan 0.000 0.907 253 P HA 0.046 nan 4.420 nan 0.000 0.268 253 P C -0.410 176.906 177.300 0.026 0.000 1.205 253 P CA 0.205 63.304 63.100 -0.003 0.000 0.771 253 P CB 0.573 32.344 31.700 0.119 0.000 0.858 254 D N 3.568 123.977 120.400 0.014 0.000 2.336 254 D HA 0.123 4.763 4.640 0.000 0.000 0.249 254 D C -1.516 174.803 176.300 0.032 0.000 1.213 254 D CA -2.067 51.944 54.000 0.019 0.000 0.870 254 D CB 0.726 41.533 40.800 0.011 0.000 1.076 254 D HN 0.132 nan 8.370 nan 0.000 0.483 255 P HA -0.090 nan 4.420 nan 0.000 0.222 255 P C 1.174 178.490 177.300 0.026 0.000 1.147 255 P CA 1.065 64.185 63.100 0.033 0.000 0.790 255 P CB 0.174 31.891 31.700 0.027 0.000 0.780 256 T N -4.474 110.093 114.554 0.021 0.000 3.088 256 T HA 0.072 4.422 4.350 0.000 0.000 0.259 256 T C 0.656 175.367 174.700 0.018 0.000 1.122 256 T CA 0.131 62.242 62.100 0.017 0.000 1.095 256 T CB -0.731 68.145 68.868 0.014 0.000 0.930 256 T HN -0.199 nan 8.240 nan 0.000 0.508 257 V N 3.130 123.057 119.914 0.022 0.000 2.481 257 V HA 0.380 4.500 4.120 0.000 0.000 0.286 257 V C -2.374 173.736 176.094 0.027 0.000 1.042 257 V CA -2.386 59.927 62.300 0.022 0.000 0.928 257 V CB 1.125 32.960 31.823 0.021 0.000 0.986 257 V HN 0.169 nan 8.190 nan 0.000 0.462 258 P HA 0.088 nan 4.420 nan 0.000 0.261 258 P C -0.664 176.654 177.300 0.031 0.000 1.203 258 P CA -0.088 63.027 63.100 0.025 0.000 0.767 258 P CB 0.090 31.802 31.700 0.020 0.000 0.785 259 D N 1.923 122.344 120.400 0.035 0.000 2.451 259 D HA 0.187 4.827 4.640 0.000 0.000 0.254 259 D C 0.537 176.860 176.300 0.038 0.000 1.204 259 D CA 1.057 55.083 54.000 0.043 0.000 0.896 259 D CB 0.101 40.925 40.800 0.041 0.000 1.136 259 D HN 0.291 nan 8.370 nan 0.000 0.499 260 S N 1.109 116.835 115.700 0.043 0.000 2.752 260 S HA 0.283 4.753 4.470 0.000 0.000 0.284 260 S C 0.603 175.231 174.600 0.047 0.000 1.189 260 S CA -0.816 57.407 58.200 0.038 0.000 0.835 260 S CB 1.326 64.545 63.200 0.032 0.000 1.192 260 S HN 0.326 nan 8.310 nan 0.000 0.506 261 D N 0.605 121.032 120.400 0.045 0.000 2.183 261 D HA -0.074 4.566 4.640 0.000 0.000 0.203 261 D C 1.762 178.095 176.300 0.056 0.000 0.969 261 D CA 0.842 54.875 54.000 0.055 0.000 0.842 261 D CB -0.435 40.399 40.800 0.057 0.000 0.957 261 D HN 0.543 nan 8.370 nan 0.000 0.484 262 I N 0.766 121.362 120.570 0.044 0.000 2.202 262 I HA -0.219 3.951 4.170 0.000 0.000 0.242 262 I C 2.793 178.932 176.117 0.036 0.000 1.091 262 I CA 1.004 62.327 61.300 0.038 0.000 1.368 262 I CB -0.268 37.748 38.000 0.027 0.000 1.058 262 I HN -0.021 nan 8.210 nan 0.000 0.410 263 K N 1.454 121.876 120.400 0.037 0.000 2.057 263 K HA -0.181 4.139 4.320 0.000 0.000 0.207 263 K C 2.216 178.836 176.600 0.033 0.000 1.049 263 K CA 1.473 57.779 56.287 0.033 0.000 0.931 263 K CB -0.084 32.442 32.500 0.043 0.000 0.714 263 K HN 0.264 nan 8.250 nan 0.000 0.440 264 A N 1.747 124.607 122.820 0.068 0.000 1.865 264 A HA -0.148 4.172 4.320 0.000 0.000 0.217 264 A C 2.164 179.763 177.584 0.025 0.000 1.191 264 A CA 1.512 53.609 52.037 0.100 0.000 0.623 264 A CB -0.782 18.288 19.000 0.117 0.000 0.826 264 A HN 0.336 nan 8.150 nan 0.000 0.444 265 L N -0.783 120.463 121.223 0.040 0.000 2.131 265 L HA -0.164 4.176 4.340 0.000 0.000 0.210 265 L C 2.732 179.622 176.870 0.033 0.000 1.092 265 L CA 1.735 56.605 54.840 0.050 0.000 0.759 265 L CB -1.077 41.042 42.059 0.099 0.000 0.903 265 L HN 0.366 nan 8.230 nan 0.000 0.435 266 T N -1.041 113.523 114.554 0.016 0.000 2.777 266 T HA -0.148 4.202 4.350 0.000 0.000 0.266 266 T C 1.935 176.606 174.700 -0.048 0.000 1.040 266 T CA 1.873 63.975 62.100 0.004 0.000 1.141 266 T CB -0.167 68.703 68.868 0.002 0.000 0.868 266 T HN 0.344 nan 8.240 nan 0.000 0.444 267 T N 2.389 116.875 114.554 -0.113 0.000 2.746 267 T HA 0.052 4.402 4.350 0.000 0.000 0.267 267 T C 1.954 176.487 174.700 -0.277 0.000 1.039 267 T CA 0.856 62.809 62.100 -0.245 0.000 1.142 267 T CB -0.367 68.223 68.868 -0.464 0.000 0.866 267 T HN 0.241 nan 8.240 nan 0.000 0.444 268 L N 0.182 121.265 121.223 -0.234 0.000 2.109 268 L HA -0.057 4.283 4.340 0.000 0.000 0.207 268 L C 2.844 179.648 176.870 -0.109 0.000 1.086 268 L CA 0.734 55.445 54.840 -0.214 0.000 0.760 268 L CB -0.563 41.358 42.059 -0.231 0.000 0.910 268 L HN 0.372 nan 8.230 nan 0.000 0.437 269 C N -0.211 119.064 119.300 -0.041 0.000 2.432 269 C HA -0.187 4.273 4.460 0.000 0.000 0.277 269 C C 2.528 177.515 174.990 -0.006 0.000 1.249 269 C CA 1.126 60.151 59.018 0.011 0.000 1.725 269 C CB -0.648 27.163 27.740 0.118 0.000 2.028 269 C HN 0.583 nan 8.230 nan 0.000 0.477 270 D N 0.330 120.719 120.400 -0.018 0.000 2.117 270 D HA -0.137 4.503 4.640 0.000 0.000 0.197 270 D C 1.957 178.240 176.300 -0.028 0.000 0.987 270 D CA 0.917 54.911 54.000 -0.011 0.000 0.829 270 D CB -0.228 40.559 40.800 -0.021 0.000 0.961 270 D HN 0.298 nan 8.370 nan 0.000 0.460 271 L N 0.463 121.647 121.223 -0.065 0.000 2.012 271 L HA -0.039 4.301 4.340 0.000 0.000 0.210 271 L C 2.141 178.990 176.870 -0.035 0.000 1.073 271 L CA 2.301 57.105 54.840 -0.059 0.000 0.748 271 L CB -1.056 40.949 42.059 -0.090 0.000 0.891 271 L HN 0.075 nan 8.230 nan 0.000 0.431 272 A N -0.734 122.068 122.820 -0.030 0.000 1.877 272 A HA -0.286 4.034 4.320 0.000 0.000 0.216 272 A C 2.097 179.668 177.584 -0.022 0.000 1.186 272 A CA 1.879 53.910 52.037 -0.010 0.000 0.620 272 A CB -1.171 17.821 19.000 -0.013 0.000 0.822 272 A HN 0.599 nan 8.150 nan 0.000 0.443 273 D N -0.811 119.581 120.400 -0.013 0.000 2.133 273 D HA -0.172 4.468 4.640 0.000 0.000 0.195 273 D C 2.168 178.469 176.300 0.002 0.000 0.997 273 D CA 1.563 55.586 54.000 0.037 0.000 0.840 273 D CB -0.080 40.772 40.800 0.087 0.000 0.947 273 D HN 0.451 nan 8.370 nan 0.000 0.452 274 R N -0.189 120.292 120.500 -0.032 0.000 2.153 274 R HA 0.030 4.370 4.340 0.000 0.000 0.218 274 R C 2.216 178.440 176.300 -0.125 0.000 1.072 274 R CA 0.843 56.889 56.100 -0.091 0.000 0.990 274 R CB -0.014 30.257 30.300 -0.049 0.000 0.889 274 R HN 0.354 nan 8.270 nan 0.000 0.452 275 E N 0.687 120.837 120.200 -0.083 0.000 2.107 275 E HA -0.125 4.225 4.350 0.000 0.000 0.191 275 E C 1.949 178.497 176.600 -0.087 0.000 0.982 275 E CA 0.774 57.126 56.400 -0.080 0.000 0.809 275 E CB 0.036 29.709 29.700 -0.044 0.000 0.756 275 E HN 0.280 nan 8.360 nan 0.000 0.459 276 L N 0.535 121.711 121.223 -0.079 0.000 2.046 276 L HA -0.150 4.190 4.340 0.000 0.000 0.208 276 L C 2.603 179.383 176.870 -0.150 0.000 1.077 276 L CA 0.622 55.426 54.840 -0.060 0.000 0.747 276 L CB -0.439 41.599 42.059 -0.035 0.000 0.896 276 L HN 0.086 nan 8.230 nan 0.000 0.432 277 V N -0.581 119.068 119.914 -0.442 0.000 2.490 277 V HA -0.212 3.908 4.120 0.000 0.000 0.250 277 V C 2.308 178.237 176.094 -0.275 0.000 1.061 277 V CA 1.608 63.494 62.300 -0.691 0.000 1.064 277 V CB 0.215 31.199 31.823 -1.397 0.000 0.670 277 V HN 0.216 nan 8.190 nan 0.000 0.461 278 V N -0.092 119.708 119.914 -0.189 0.000 2.453 278 V HA -0.176 3.944 4.120 0.000 0.000 0.247 278 V C 2.256 178.365 176.094 0.026 0.000 1.048 278 V CA 2.278 64.534 62.300 -0.074 0.000 1.049 278 V CB -0.383 31.391 31.823 -0.082 0.000 0.672 278 V HN 0.507 nan 8.190 nan 0.000 0.457 279 I N -0.316 120.269 120.570 0.024 0.000 2.286 279 I HA -0.237 3.933 4.170 0.000 0.000 0.248 279 I C 2.217 178.485 176.117 0.250 0.000 1.115 279 I CA 1.623 63.011 61.300 0.147 0.000 1.392 279 I CB -0.216 37.834 38.000 0.082 0.000 1.065 279 I HN 0.247 nan 8.210 nan 0.000 0.418 280 I N 0.481 121.133 120.570 0.135 0.000 2.226 280 I HA -0.219 3.951 4.170 0.000 0.000 0.245 280 I C 2.622 178.817 176.117 0.131 0.000 1.100 280 I CA 1.616 62.998 61.300 0.137 0.000 1.374 280 I CB -0.864 37.210 38.000 0.125 0.000 1.057 280 I HN 0.266 nan 8.210 nan 0.000 0.413 281 G N 0.105 108.981 108.800 0.127 0.000 2.402 281 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 281 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 281 G C 1.395 176.435 174.900 0.232 0.000 1.162 281 G CA 0.441 45.633 45.100 0.153 0.000 0.777 281 G HN 0.545 nan 8.290 nan 0.000 0.539 282 W N 2.045 123.360 121.300 0.025 0.000 2.335 282 W HA -0.016 4.644 4.660 0.000 0.000 0.311 282 W C 2.585 179.095 176.519 -0.016 0.000 1.213 282 W CA 2.290 59.634 57.345 -0.001 0.000 1.274 282 W CB -0.378 29.028 29.460 -0.089 0.000 1.148 282 W HN 0.244 nan 8.180 nan 0.000 0.498 283 A N 1.109 123.682 122.820 -0.412 0.000 1.948 283 A HA -0.261 4.059 4.320 0.000 0.000 0.220 283 A C 1.985 179.172 177.584 -0.661 0.000 1.177 283 A CA 2.135 53.562 52.037 -1.017 0.000 0.636 283 A CB -0.796 17.623 19.000 -0.968 0.000 0.815 283 A HN 0.283 nan 8.150 nan 0.000 0.449 284 K N -0.496 119.806 120.400 -0.164 0.000 2.281 284 K HA -0.163 4.157 4.320 0.000 0.000 0.203 284 K C 1.234 177.715 176.600 -0.198 0.000 1.046 284 K CA 1.592 57.866 56.287 -0.022 0.000 0.938 284 K CB -0.525 31.940 32.500 -0.058 0.000 0.737 284 K HN 0.766 nan 8.250 nan 0.000 0.458 285 H N -0.396 118.548 119.070 -0.210 0.000 2.539 285 H HA 0.227 4.783 4.556 -0.000 0.000 0.267 285 H C 0.239 175.447 175.328 -0.201 0.000 0.982 285 H CA -0.128 55.825 56.048 -0.158 0.000 1.146 285 H CB 0.040 29.724 29.762 -0.130 0.000 1.382 285 H HN 0.002 nan 8.280 nan 0.000 0.577 286 I N 2.844 123.245 120.570 -0.280 0.000 2.436 286 I HA 0.105 4.275 4.170 0.000 0.000 0.289 286 I C -2.071 173.983 176.117 -0.106 0.000 1.083 286 I CA -2.110 59.026 61.300 -0.274 0.000 1.372 286 I CB 0.861 38.578 38.000 -0.472 0.000 1.408 286 I HN -0.121 nan 8.210 nan 0.000 0.516 287 P HA -0.080 nan 4.420 nan 0.000 0.257 287 P C 0.904 178.171 177.300 -0.055 0.000 1.162 287 P CA 1.029 64.060 63.100 -0.116 0.000 0.762 287 P CB 0.384 31.953 31.700 -0.218 0.000 0.753 288 G N 2.694 111.473 108.800 -0.034 0.000 2.253 288 G HA2 -0.386 3.574 3.960 0.000 0.000 0.251 288 G HA3 -0.386 3.574 3.960 0.000 0.000 0.251 288 G C 0.846 175.751 174.900 0.009 0.000 0.998 288 G CA 0.226 45.314 45.100 -0.020 0.000 0.621 288 G HN 0.500 nan 8.290 nan 0.000 0.524 289 F N 2.986 122.866 119.950 -0.115 0.000 2.146 289 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 289 F C 2.795 178.540 175.800 -0.093 0.000 1.096 289 F CA 2.538 60.471 58.000 -0.112 0.000 1.275 289 F CB -0.282 38.619 39.000 -0.164 0.000 1.008 289 F HN 0.423 nan 8.300 nan 0.000 0.480 290 S N -1.207 114.494 115.700 0.003 0.000 2.500 290 S HA -0.180 4.290 4.470 0.000 0.000 0.239 290 S C 1.888 176.409 174.600 -0.131 0.000 0.989 290 S CA 1.265 59.420 58.200 -0.074 0.000 0.951 290 S CB -1.458 61.722 63.200 -0.034 0.000 0.759 290 S HN 0.600 nan 8.310 nan 0.000 0.523 291 T N -0.045 114.432 114.554 -0.129 0.000 3.043 291 T HA 0.300 4.650 4.350 0.000 0.000 0.263 291 T C 0.775 175.387 174.700 -0.148 0.000 1.094 291 T CA -0.254 61.779 62.100 -0.112 0.000 1.127 291 T CB -0.688 68.133 68.868 -0.079 0.000 0.905 291 T HN 0.366 nan 8.240 nan 0.000 0.490 292 L N 3.235 124.319 121.223 -0.232 0.000 2.482 292 L HA 0.251 4.591 4.340 0.000 0.000 0.273 292 L C 1.127 177.868 176.870 -0.214 0.000 1.228 292 L CA -0.642 54.053 54.840 -0.241 0.000 0.827 292 L CB 0.159 41.992 42.059 -0.377 0.000 1.099 292 L HN 0.359 nan 8.230 nan 0.000 0.494 293 S N 1.138 116.747 115.700 -0.151 0.000 2.584 293 S HA 0.140 4.610 4.470 0.000 0.000 0.270 293 S C 1.064 175.587 174.600 -0.129 0.000 1.346 293 S CA -0.686 57.447 58.200 -0.111 0.000 1.018 293 S CB 0.676 63.833 63.200 -0.071 0.000 0.899 293 S HN 0.555 nan 8.310 nan 0.000 0.542 294 L N 1.230 122.400 121.223 -0.088 0.000 2.191 294 L HA -0.109 4.231 4.340 0.000 0.000 0.212 294 L C 2.874 179.719 176.870 -0.042 0.000 1.103 294 L CA 1.446 56.246 54.840 -0.066 0.000 0.769 294 L CB -0.946 41.095 42.059 -0.031 0.000 0.908 294 L HN 0.955 nan 8.230 nan 0.000 0.438 295 A N -0.501 122.298 122.820 -0.036 0.000 1.929 295 A HA -0.184 4.136 4.320 0.000 0.000 0.216 295 A C 1.906 179.488 177.584 -0.003 0.000 1.176 295 A CA 1.630 53.660 52.037 -0.011 0.000 0.628 295 A CB -0.318 18.676 19.000 -0.010 0.000 0.816 295 A HN 0.287 nan 8.150 nan 0.000 0.444 296 D N -0.484 119.892 120.400 -0.039 0.000 2.149 296 D HA -0.088 4.552 4.640 0.000 0.000 0.201 296 D C 2.205 178.470 176.300 -0.058 0.000 0.972 296 D CA 1.041 55.018 54.000 -0.038 0.000 0.835 296 D CB -0.292 40.461 40.800 -0.079 0.000 0.966 296 D HN 0.570 nan 8.370 nan 0.000 0.476 297 Q N -0.425 119.279 119.800 -0.160 0.000 2.050 297 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 297 Q C 2.041 178.133 176.000 0.153 0.000 0.980 297 Q CA 1.153 56.843 55.803 -0.189 0.000 0.840 297 Q CB -0.114 28.443 28.738 -0.302 0.000 0.898 297 Q HN 0.181 nan 8.270 nan 0.000 0.424 298 M N 0.154 119.816 119.600 0.104 0.000 2.175 298 M HA -0.094 4.386 4.480 0.000 0.000 0.264 298 M C 1.944 178.343 176.300 0.165 0.000 1.063 298 M CA 1.561 56.946 55.300 0.142 0.000 1.119 298 M CB -0.099 32.556 32.600 0.091 0.000 1.377 298 M HN -0.051 nan 8.290 nan 0.000 0.415 299 S N 0.482 116.268 115.700 0.143 0.000 2.368 299 S HA -0.095 4.375 4.470 0.000 0.000 0.225 299 S C 1.854 176.569 174.600 0.191 0.000 1.030 299 S CA 1.558 59.865 58.200 0.178 0.000 0.999 299 S CB -0.592 62.709 63.200 0.168 0.000 0.844 299 S HN 0.550 nan 8.310 nan 0.000 0.459 300 L N 0.951 122.290 121.223 0.193 0.000 2.017 300 L HA -0.109 4.231 4.340 0.000 0.000 0.208 300 L C 2.314 179.330 176.870 0.243 0.000 1.073 300 L CA 1.158 56.128 54.840 0.216 0.000 0.745 300 L CB -0.742 41.490 42.059 0.289 0.000 0.894 300 L HN 0.286 nan 8.230 nan 0.000 0.432 301 L N -0.591 120.803 121.223 0.285 0.000 2.079 301 L HA -0.243 4.097 4.340 0.000 0.000 0.210 301 L C 2.721 179.805 176.870 0.357 0.000 1.081 301 L CA 1.343 56.359 54.840 0.293 0.000 0.752 301 L CB -0.459 41.766 42.059 0.276 0.000 0.896 301 L HN 0.358 nan 8.230 nan 0.000 0.433 302 Q N -1.150 118.844 119.800 0.323 0.000 2.230 302 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 302 Q C 2.292 178.552 176.000 0.432 0.000 0.963 302 Q CA 1.312 57.360 55.803 0.408 0.000 0.866 302 Q CB 0.061 28.971 28.738 0.286 0.000 0.931 302 Q HN 0.373 nan 8.270 nan 0.000 0.452 303 S N -0.344 115.519 115.700 0.272 0.000 2.478 303 S HA 0.107 4.577 4.470 0.000 0.000 0.222 303 S C 1.429 176.073 174.600 0.074 0.000 1.008 303 S CA 0.644 58.938 58.200 0.157 0.000 0.928 303 S CB 0.377 63.642 63.200 0.110 0.000 0.781 303 S HN 0.395 nan 8.310 nan 0.000 0.518 304 A N 0.657 123.550 122.820 0.122 0.000 2.469 304 A HA 0.207 4.527 4.320 0.000 0.000 0.245 304 A C 1.552 179.166 177.584 0.051 0.000 1.221 304 A CA -0.430 51.635 52.037 0.047 0.000 0.946 304 A CB -0.443 18.608 19.000 0.085 0.000 1.049 304 A HN 0.738 nan 8.150 nan 0.000 0.529 305 W N -0.768 120.566 121.300 0.057 0.000 2.318 305 W HA -0.278 4.382 4.660 -0.000 0.000 0.313 305 W C 1.364 177.883 176.519 0.000 0.000 1.221 305 W CA 1.752 59.120 57.345 0.038 0.000 1.266 305 W CB -1.062 28.429 29.460 0.052 0.000 1.150 305 W HN 0.349 nan 8.180 nan 0.000 0.496 306 M N 1.931 121.054 119.600 -0.795 0.000 2.296 306 M HA -0.092 4.388 4.480 0.000 0.000 0.265 306 M C 2.024 178.157 176.300 -0.279 0.000 1.064 306 M CA 1.812 56.708 55.300 -0.673 0.000 1.109 306 M CB -0.658 31.331 32.600 -1.018 0.000 1.396 306 M HN 0.057 nan 8.290 nan 0.000 0.430 307 E N -0.284 119.785 120.200 -0.218 0.000 2.106 307 E HA -0.164 4.186 4.350 0.000 0.000 0.192 307 E C 1.858 178.422 176.600 -0.059 0.000 0.984 307 E CA 1.189 57.525 56.400 -0.106 0.000 0.806 307 E CB -0.113 29.543 29.700 -0.074 0.000 0.750 307 E HN 0.449 nan 8.360 nan 0.000 0.458 308 I N 1.034 121.578 120.570 -0.045 0.000 2.202 308 I HA -0.237 3.933 4.170 0.000 0.000 0.242 308 I C 2.449 178.521 176.117 -0.074 0.000 1.091 308 I CA 1.194 62.446 61.300 -0.080 0.000 1.368 308 I CB -1.144 36.819 38.000 -0.061 0.000 1.058 308 I HN 0.165 nan 8.210 nan 0.000 0.410 309 L N 0.176 121.390 121.223 -0.015 0.000 2.012 309 L HA -0.228 4.112 4.340 0.000 0.000 0.210 309 L C 2.644 179.513 176.870 -0.001 0.000 1.073 309 L CA 1.168 56.014 54.840 0.010 0.000 0.748 309 L CB -0.500 41.608 42.059 0.081 0.000 0.891 309 L HN 0.146 nan 8.230 nan 0.000 0.431 310 I N -0.419 120.140 120.570 -0.018 0.000 2.163 310 I HA -0.297 3.873 4.170 0.000 0.000 0.243 310 I C 2.551 178.670 176.117 0.003 0.000 1.085 310 I CA 1.415 62.703 61.300 -0.020 0.000 1.347 310 I CB -0.986 36.994 38.000 -0.034 0.000 1.044 310 I HN 0.253 nan 8.210 nan 0.000 0.408 311 L N 1.385 122.629 121.223 0.036 0.000 2.127 311 L HA -0.120 4.220 4.340 0.000 0.000 0.211 311 L C 2.413 179.391 176.870 0.181 0.000 1.089 311 L CA 2.055 56.966 54.840 0.118 0.000 0.757 311 L CB -1.406 40.710 42.059 0.095 0.000 0.899 311 L HN 0.235 nan 8.230 nan 0.000 0.434 312 G N -1.516 107.351 108.800 0.112 0.000 2.433 312 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 312 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 312 G C 1.584 176.455 174.900 -0.049 0.000 1.186 312 G CA 1.014 46.167 45.100 0.088 0.000 0.779 312 G HN 0.301 nan 8.290 nan 0.000 0.543 313 V N 0.646 120.500 119.914 -0.100 0.000 2.287 313 V HA -0.199 3.921 4.120 0.000 0.000 0.248 313 V C 3.042 179.001 176.094 -0.226 0.000 1.053 313 V CA 1.575 63.731 62.300 -0.241 0.000 1.027 313 V CB -0.630 30.951 31.823 -0.403 0.000 0.646 313 V HN 0.237 nan 8.190 nan 0.000 0.447 314 V N -0.903 118.935 119.914 -0.127 0.000 2.233 314 V HA -0.341 3.779 4.120 0.000 0.000 0.247 314 V C 2.229 178.244 176.094 -0.132 0.000 1.050 314 V CA 2.703 64.958 62.300 -0.074 0.000 1.010 314 V CB -0.847 31.018 31.823 0.071 0.000 0.637 314 V HN 0.614 nan 8.190 nan 0.000 0.444 315 Y N 1.194 121.290 120.300 -0.339 0.000 2.151 315 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 315 Y C 2.687 178.355 175.900 -0.386 0.000 1.166 315 Y CA 1.853 59.621 58.100 -0.553 0.000 1.163 315 Y CB -0.244 37.417 38.460 -1.332 0.000 0.974 315 Y HN 0.133 nan 8.280 nan 0.000 0.511 316 R N -1.053 119.255 120.500 -0.320 0.000 2.189 316 R HA -0.054 4.286 4.340 0.000 0.000 0.223 316 R C 1.913 178.046 176.300 -0.280 0.000 1.092 316 R CA 1.204 57.127 56.100 -0.294 0.000 0.989 316 R CB -0.206 29.952 30.300 -0.237 0.000 0.876 316 R HN 0.198 nan 8.270 nan 0.000 0.457 317 S N 0.763 116.303 115.700 -0.267 0.000 2.575 317 S HA 0.141 4.611 4.470 0.000 0.000 0.215 317 S C 1.684 176.288 174.600 0.007 0.000 0.966 317 S CA 0.011 58.103 58.200 -0.180 0.000 0.911 317 S CB 0.145 63.212 63.200 -0.222 0.000 0.780 317 S HN 0.202 nan 8.310 nan 0.000 0.514 318 L N 1.826 122.984 121.223 -0.107 0.000 2.127 318 L HA -0.090 4.250 4.340 0.000 0.000 0.211 318 L C 1.963 178.809 176.870 -0.039 0.000 1.089 318 L CA 1.228 56.006 54.840 -0.103 0.000 0.757 318 L CB -0.599 41.305 42.059 -0.258 0.000 0.899 318 L HN 0.372 nan 8.230 nan 0.000 0.434 319 S N -1.575 114.134 115.700 0.015 0.000 2.602 319 S HA 0.330 4.800 4.470 0.000 0.000 0.246 319 S C -0.127 174.291 174.600 -0.305 0.000 1.009 319 S CA -0.663 57.464 58.200 -0.122 0.000 1.052 319 S CB -0.414 62.668 63.200 -0.196 0.000 0.778 319 S HN 0.104 nan 8.310 nan 0.000 0.455 320 F N 0.202 120.088 119.950 -0.106 0.000 2.640 320 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 320 F C 0.355 176.111 175.800 -0.073 0.000 1.077 320 F CA -0.678 57.271 58.000 -0.085 0.000 0.965 320 F CB 1.371 40.315 39.000 -0.093 0.000 1.351 320 F HN 0.149 nan 8.300 nan 0.000 0.487 321 E N -0.141 120.132 120.200 0.121 0.000 2.241 321 E HA 0.454 4.804 4.350 0.000 0.000 0.263 321 E C -0.681 175.948 176.600 0.047 0.000 0.882 321 E CA -0.709 55.721 56.400 0.049 0.000 0.769 321 E CB 0.951 30.654 29.700 0.006 0.000 1.185 321 E HN 0.735 nan 8.360 nan 0.000 0.415 322 D N 0.962 121.377 120.400 0.025 0.000 2.983 322 D HA -0.148 4.492 4.640 0.000 0.000 0.225 322 D C -0.206 176.099 176.300 0.008 0.000 1.174 322 D CA 1.831 55.837 54.000 0.010 0.000 0.831 322 D CB -0.609 40.195 40.800 0.007 0.000 1.104 322 D HN 0.795 nan 8.370 nan 0.000 0.421 323 E N -0.373 119.836 120.200 0.015 0.000 2.293 323 E HA 0.603 4.953 4.350 0.000 0.000 0.270 323 E C -0.132 176.393 176.600 -0.126 0.000 0.879 323 E CA -0.762 55.623 56.400 -0.025 0.000 0.756 323 E CB 2.183 31.907 29.700 0.040 0.000 1.208 323 E HN 0.001 nan 8.360 nan 0.000 0.428 324 L N 2.274 123.387 121.223 -0.183 0.000 2.305 324 L HA 0.359 4.699 4.340 0.000 0.000 0.284 324 L C -0.464 176.166 176.870 -0.400 0.000 1.013 324 L CA -0.988 53.655 54.840 -0.329 0.000 0.819 324 L CB 1.685 43.520 42.059 -0.375 0.000 1.227 324 L HN 0.299 nan 8.230 nan 0.000 0.417 325 V N 4.369 123.972 119.914 -0.517 0.000 2.223 325 V HA 0.002 4.122 4.120 0.000 0.000 0.249 325 V C 0.580 176.489 176.094 -0.309 0.000 1.233 325 V CA -0.002 62.021 62.300 -0.462 0.000 1.131 325 V CB -0.439 30.998 31.823 -0.644 0.000 1.298 325 V HN 0.638 nan 8.190 nan 0.000 0.498 326 Y N 2.494 122.739 120.300 -0.092 0.000 2.352 326 Y HA 0.278 4.828 4.550 0.000 0.000 0.292 326 Y C 1.304 177.193 175.900 -0.018 0.000 1.136 326 Y CA 1.045 59.139 58.100 -0.011 0.000 1.227 326 Y CB 0.310 38.842 38.460 0.121 0.000 0.991 326 Y HN 0.643 nan 8.280 nan 0.000 0.545 327 A N -1.286 121.608 122.820 0.124 0.000 2.599 327 A HA 0.331 4.651 4.320 0.000 0.000 0.294 327 A C -0.134 177.478 177.584 0.047 0.000 1.055 327 A CA -0.549 51.515 52.037 0.046 0.000 0.683 327 A CB 0.285 19.348 19.000 0.104 0.000 1.278 327 A HN 0.000 nan 8.150 nan 0.000 0.412 328 D N 0.817 121.232 120.400 0.026 0.000 2.190 328 D HA -0.149 4.491 4.640 0.000 0.000 0.200 328 D C 0.834 177.227 176.300 0.155 0.000 0.992 328 D CA 2.219 56.276 54.000 0.093 0.000 0.854 328 D CB 0.066 40.977 40.800 0.185 0.000 0.936 328 D HN 0.720 nan 8.370 nan 0.000 0.462 329 D N -1.744 118.800 120.400 0.241 0.000 2.358 329 D HA -0.071 4.569 4.640 0.000 0.000 0.224 329 D C -0.402 176.063 176.300 0.275 0.000 1.123 329 D CA -0.478 53.657 54.000 0.226 0.000 0.833 329 D CB -0.572 40.375 40.800 0.245 0.000 0.946 329 D HN 0.152 nan 8.370 nan 0.000 0.505 330 Y N 0.732 121.066 120.300 0.058 0.000 2.517 330 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 330 Y C -1.335 174.595 175.900 0.050 0.000 1.130 330 Y CA -0.955 57.177 58.100 0.053 0.000 1.280 330 Y CB 0.242 38.738 38.460 0.060 0.000 1.101 330 Y HN -0.135 nan 8.280 nan 0.000 0.610 331 I N 4.813 125.284 120.570 -0.165 0.000 2.336 331 I HA 0.402 4.572 4.170 0.000 0.000 0.292 331 I C -0.285 175.698 176.117 -0.222 0.000 0.991 331 I CA -0.453 60.737 61.300 -0.182 0.000 1.227 331 I CB 1.330 39.225 38.000 -0.174 0.000 1.366 331 I HN 0.350 nan 8.210 nan 0.000 0.466 332 M N 5.998 125.513 119.600 -0.141 0.000 2.205 332 M HA 0.286 4.766 4.480 0.000 0.000 0.344 332 M C -0.827 175.438 176.300 -0.059 0.000 1.085 332 M CA -0.799 54.433 55.300 -0.114 0.000 1.001 332 M CB 1.463 34.057 32.600 -0.010 0.000 1.626 332 M HN 0.520 nan 8.290 nan 0.000 0.442 333 D N 0.693 121.061 120.400 -0.054 0.000 2.487 333 D HA 0.145 4.785 4.640 0.000 0.000 0.262 333 D C 0.676 176.967 176.300 -0.014 0.000 1.130 333 D CA -0.657 53.328 54.000 -0.025 0.000 1.038 333 D CB 0.554 41.343 40.800 -0.017 0.000 1.142 333 D HN 0.691 nan 8.370 nan 0.000 0.575 334 E N -0.456 119.741 120.200 -0.006 0.000 2.114 334 E HA -0.290 4.060 4.350 0.000 0.000 0.199 334 E C 0.930 177.530 176.600 -0.000 0.000 1.008 334 E CA 1.829 58.229 56.400 -0.000 0.000 0.810 334 E CB -0.018 29.683 29.700 0.001 0.000 0.739 334 E HN 0.405 nan 8.360 nan 0.000 0.456 335 D N -0.143 120.254 120.400 -0.005 0.000 2.097 335 D HA -0.153 4.487 4.640 0.000 0.000 0.195 335 D C 2.101 178.398 176.300 -0.006 0.000 0.989 335 D CA 1.181 55.179 54.000 -0.003 0.000 0.827 335 D CB -0.221 40.576 40.800 -0.005 0.000 0.966 335 D HN 0.243 nan 8.370 nan 0.000 0.456 336 Q N 0.420 120.208 119.800 -0.020 0.000 2.124 336 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 336 Q C 2.308 178.302 176.000 -0.010 0.000 0.977 336 Q CA 0.998 56.784 55.803 -0.028 0.000 0.850 336 Q CB -0.181 28.508 28.738 -0.081 0.000 0.901 336 Q HN 0.055 nan 8.270 nan 0.000 0.429 337 S N 0.194 115.892 115.700 -0.004 0.000 2.368 337 S HA -0.115 4.355 4.470 0.000 0.000 0.225 337 S C 1.647 176.260 174.600 0.021 0.000 1.030 337 S CA 0.976 59.184 58.200 0.013 0.000 0.999 337 S CB -0.083 63.129 63.200 0.020 0.000 0.844 337 S HN 0.256 nan 8.310 nan 0.000 0.459 338 K N 0.466 120.877 120.400 0.018 0.000 2.217 338 K HA 0.059 4.379 4.320 0.000 0.000 0.202 338 K C 1.863 178.479 176.600 0.027 0.000 1.051 338 K CA 0.586 56.887 56.287 0.024 0.000 0.952 338 K CB -0.247 32.263 32.500 0.017 0.000 0.736 338 K HN 0.229 nan 8.250 nan 0.000 0.453 339 L N 0.049 121.285 121.223 0.022 0.000 2.418 339 L HA 0.048 4.388 4.340 0.000 0.000 0.218 339 L C 1.615 178.507 176.870 0.036 0.000 1.125 339 L CA 1.005 55.860 54.840 0.025 0.000 0.835 339 L CB 0.018 42.088 42.059 0.019 0.000 0.953 339 L HN -0.018 nan 8.230 nan 0.000 0.454 340 A N -1.405 121.439 122.820 0.040 0.000 2.348 340 A HA 0.487 4.807 4.320 0.000 0.000 0.224 340 A C 1.571 179.200 177.584 0.075 0.000 1.227 340 A CA 0.362 52.431 52.037 0.053 0.000 0.885 340 A CB -0.509 18.517 19.000 0.043 0.000 0.933 340 A HN 0.584 nan 8.150 nan 0.000 0.506 341 G N -0.623 108.221 108.800 0.073 0.000 2.198 341 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 341 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 341 G C 0.413 175.405 174.900 0.152 0.000 1.025 341 G CA 0.671 45.836 45.100 0.108 0.000 0.769 341 G HN 0.574 nan 8.290 nan 0.000 0.507 342 L N -0.842 120.422 121.223 0.069 0.000 2.959 342 L HA 0.349 4.689 4.340 0.000 0.000 0.259 342 L C 2.281 179.158 176.870 0.012 0.000 1.185 342 L CA -0.306 54.530 54.840 -0.006 0.000 0.998 342 L CB 0.255 42.271 42.059 -0.073 0.000 1.337 342 L HN 0.244 nan 8.230 nan 0.000 0.555 343 L N 0.444 121.688 121.223 0.036 0.000 2.012 343 L HA -0.228 4.112 4.340 0.000 0.000 0.210 343 L C 1.730 178.616 176.870 0.027 0.000 1.073 343 L CA 2.167 57.024 54.840 0.029 0.000 0.748 343 L CB -0.205 41.871 42.059 0.029 0.000 0.891 343 L HN 0.226 nan 8.230 nan 0.000 0.431 344 D N -1.076 119.348 120.400 0.041 0.000 2.117 344 D HA -0.188 4.452 4.640 0.000 0.000 0.197 344 D C 2.026 178.344 176.300 0.029 0.000 0.987 344 D CA 1.422 55.445 54.000 0.039 0.000 0.829 344 D CB -0.204 40.632 40.800 0.060 0.000 0.961 344 D HN 0.291 nan 8.370 nan 0.000 0.460 345 L N 0.740 121.975 121.223 0.020 0.000 2.027 345 L HA -0.062 4.278 4.340 0.000 0.000 0.206 345 L C 1.450 178.319 176.870 -0.002 0.000 1.074 345 L CA 1.690 56.525 54.840 -0.010 0.000 0.745 345 L CB -0.729 41.266 42.059 -0.107 0.000 0.898 345 L HN -0.076 nan 8.230 nan 0.000 0.433 346 N N 0.170 118.876 118.700 0.011 0.000 2.223 346 N HA -0.158 4.582 4.740 0.000 0.000 0.185 346 N C 1.617 177.130 175.510 0.005 0.000 1.016 346 N CA 1.044 54.112 53.050 0.030 0.000 0.863 346 N CB -0.505 38.018 38.487 0.059 0.000 0.983 346 N HN 0.431 nan 8.380 nan 0.000 0.429 347 N N 0.812 119.514 118.700 0.004 0.000 2.188 347 N HA -0.024 4.716 4.740 0.000 0.000 0.184 347 N C 1.540 177.044 175.510 -0.011 0.000 1.018 347 N CA 0.902 53.950 53.050 -0.003 0.000 0.858 347 N CB -0.111 38.377 38.487 0.001 0.000 0.989 347 N HN 0.216 nan 8.380 nan 0.000 0.426 348 A N 1.169 123.984 122.820 -0.008 0.000 1.898 348 A HA -0.047 4.273 4.320 0.000 0.000 0.216 348 A C 2.296 179.866 177.584 -0.024 0.000 1.181 348 A CA 0.813 52.841 52.037 -0.015 0.000 0.620 348 A CB -0.559 18.435 19.000 -0.010 0.000 0.819 348 A HN 0.207 nan 8.150 nan 0.000 0.442 349 I N -0.396 120.160 120.570 -0.022 0.000 2.315 349 I HA -0.235 3.935 4.170 0.000 0.000 0.248 349 I C 2.290 178.383 176.117 -0.040 0.000 1.117 349 I CA 0.919 62.199 61.300 -0.033 0.000 1.404 349 I CB -0.276 37.698 38.000 -0.045 0.000 1.071 349 I HN 0.285 nan 8.210 nan 0.000 0.419 350 L N 0.253 121.453 121.223 -0.038 0.000 2.131 350 L HA -0.254 4.086 4.340 0.000 0.000 0.210 350 L C 2.668 179.518 176.870 -0.034 0.000 1.092 350 L CA 1.353 56.171 54.840 -0.036 0.000 0.759 350 L CB -0.499 41.543 42.059 -0.028 0.000 0.903 350 L HN 0.367 nan 8.230 nan 0.000 0.435 351 Q N 0.011 119.789 119.800 -0.037 0.000 2.170 351 Q HA -0.248 4.092 4.340 0.000 0.000 0.203 351 Q C 2.186 178.142 176.000 -0.073 0.000 0.976 351 Q CA 1.393 57.168 55.803 -0.048 0.000 0.858 351 Q CB -0.021 28.690 28.738 -0.045 0.000 0.907 351 Q HN 0.369 nan 8.270 nan 0.000 0.433 352 L N -0.347 120.836 121.223 -0.067 0.000 2.109 352 L HA -0.075 4.265 4.340 0.000 0.000 0.207 352 L C 2.070 178.905 176.870 -0.059 0.000 1.086 352 L CA 1.127 55.908 54.840 -0.099 0.000 0.760 352 L CB -0.336 41.707 42.059 -0.027 0.000 0.910 352 L HN 0.115 nan 8.230 nan 0.000 0.437 353 V N 0.202 120.119 119.914 0.005 0.000 2.343 353 V HA -0.292 3.828 4.120 0.000 0.000 0.247 353 V C 3.006 179.113 176.094 0.023 0.000 1.051 353 V CA 2.249 64.578 62.300 0.047 0.000 1.036 353 V CB -1.281 30.541 31.823 -0.001 0.000 0.654 353 V HN 0.584 nan 8.190 nan 0.000 0.451 354 K N 0.590 120.978 120.400 -0.021 0.000 2.032 354 K HA -0.275 4.045 4.320 0.000 0.000 0.209 354 K C 2.091 178.666 176.600 -0.042 0.000 1.048 354 K CA 2.233 58.505 56.287 -0.026 0.000 0.927 354 K CB -0.688 31.791 32.500 -0.035 0.000 0.712 354 K HN 0.474 nan 8.250 nan 0.000 0.441 355 K N -0.587 119.750 120.400 -0.105 0.000 2.032 355 K HA -0.111 4.209 4.320 0.000 0.000 0.209 355 K C 2.019 178.549 176.600 -0.118 0.000 1.048 355 K CA 1.821 58.008 56.287 -0.167 0.000 0.927 355 K CB -0.566 31.746 32.500 -0.312 0.000 0.712 355 K HN 0.533 nan 8.250 nan 0.000 0.441 356 Y N 0.848 121.144 120.300 -0.008 0.000 2.242 356 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 356 Y C 2.029 177.923 175.900 -0.009 0.000 1.137 356 Y CA 1.166 59.268 58.100 0.002 0.000 1.181 356 Y CB -0.195 38.274 38.460 0.017 0.000 0.989 356 Y HN 0.061 nan 8.280 nan 0.000 0.527 357 K N -0.368 120.107 120.400 0.126 0.000 2.057 357 K HA -0.145 4.175 4.320 0.000 0.000 0.207 357 K C 2.193 178.816 176.600 0.038 0.000 1.049 357 K CA 1.668 57.987 56.287 0.053 0.000 0.931 357 K CB -0.250 32.261 32.500 0.018 0.000 0.714 357 K HN 0.127 nan 8.250 nan 0.000 0.440 358 S N 0.778 116.493 115.700 0.026 0.000 2.419 358 S HA -0.072 4.398 4.470 0.000 0.000 0.233 358 S C 1.640 176.254 174.600 0.023 0.000 1.016 358 S CA 1.137 59.344 58.200 0.013 0.000 0.974 358 S CB -0.032 63.164 63.200 -0.006 0.000 0.786 358 S HN 0.276 nan 8.310 nan 0.000 0.492 359 M N 0.364 119.993 119.600 0.049 0.000 2.495 359 M HA 0.182 4.662 4.480 0.000 0.000 0.237 359 M C -0.227 176.104 176.300 0.052 0.000 1.131 359 M CA 0.257 55.587 55.300 0.050 0.000 1.032 359 M CB 0.046 32.699 32.600 0.088 0.000 1.513 359 M HN 0.002 nan 8.290 nan 0.000 0.488 360 K N 1.397 121.834 120.400 0.061 0.000 3.244 360 K HA -0.164 4.156 4.320 0.000 0.000 0.270 360 K C -0.503 176.146 176.600 0.082 0.000 1.016 360 K CA -0.083 56.239 56.287 0.058 0.000 0.754 360 K CB -1.991 30.542 32.500 0.054 0.000 1.326 360 K HN 0.233 nan 8.250 nan 0.000 0.465 361 L N 1.822 123.107 121.223 0.103 0.000 2.640 361 L HA -0.073 4.267 4.340 0.000 0.000 0.280 361 L C 0.510 177.471 176.870 0.153 0.000 1.229 361 L CA 1.199 56.107 54.840 0.113 0.000 0.919 361 L CB 0.315 42.413 42.059 0.065 0.000 1.168 361 L HN 0.157 nan 8.230 nan 0.000 0.496 362 E N 3.967 124.272 120.200 0.175 0.000 2.250 362 E HA 0.173 4.523 4.350 0.000 0.000 0.269 362 E C 0.357 177.072 176.600 0.190 0.000 1.018 362 E CA -0.717 55.810 56.400 0.210 0.000 0.873 362 E CB 1.304 31.151 29.700 0.244 0.000 1.134 362 E HN 0.538 nan 8.360 nan 0.000 0.403 363 K N 1.121 121.630 120.400 0.182 0.000 2.103 363 K HA -0.236 4.084 4.320 0.000 0.000 0.207 363 K C 1.299 177.874 176.600 -0.041 0.000 1.048 363 K CA 1.585 57.885 56.287 0.023 0.000 0.930 363 K CB 0.140 32.682 32.500 0.070 0.000 0.716 363 K HN 0.380 nan 8.250 nan 0.000 0.444 364 E N 0.707 120.865 120.200 -0.071 0.000 2.058 364 E HA -0.189 4.161 4.350 0.000 0.000 0.194 364 E C 1.755 178.159 176.600 -0.326 0.000 0.997 364 E CA 1.662 57.896 56.400 -0.277 0.000 0.801 364 E CB 0.014 29.389 29.700 -0.542 0.000 0.746 364 E HN 0.390 nan 8.360 nan 0.000 0.450 365 E N -0.436 119.646 120.200 -0.197 0.000 2.106 365 E HA -0.151 4.200 4.350 0.000 0.000 0.192 365 E C 1.832 178.373 176.600 -0.098 0.000 0.984 365 E CA 0.718 57.049 56.400 -0.116 0.000 0.806 365 E CB -0.229 29.484 29.700 0.021 0.000 0.750 365 E HN 0.218 nan 8.360 nan 0.000 0.458 366 F N 2.196 121.985 119.950 -0.269 0.000 2.046 366 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 366 F C 2.251 177.864 175.800 -0.312 0.000 1.123 366 F CA 1.744 59.517 58.000 -0.377 0.000 1.199 366 F CB -0.744 37.827 39.000 -0.715 0.000 0.972 366 F HN -0.076 nan 8.300 nan 0.000 0.474 367 V N -2.051 117.494 119.914 -0.614 0.000 2.407 367 V HA -0.206 3.914 4.120 0.000 0.000 0.248 367 V C 2.042 177.948 176.094 -0.314 0.000 1.055 367 V CA 2.389 64.328 62.300 -0.602 0.000 1.049 367 V CB -1.812 29.827 31.823 -0.306 0.000 0.662 367 V HN 0.458 nan 8.190 nan 0.000 0.455 368 T N 0.862 115.274 114.554 -0.236 0.000 2.867 368 T HA 0.059 4.409 4.350 0.000 0.000 0.268 368 T C 1.857 176.488 174.700 -0.114 0.000 1.057 368 T CA 1.855 63.868 62.100 -0.145 0.000 1.136 368 T CB -0.321 68.464 68.868 -0.139 0.000 0.874 368 T HN 0.427 nan 8.240 nan 0.000 0.466 369 L N 0.188 121.320 121.223 -0.152 0.000 2.179 369 L HA 0.019 4.359 4.340 0.000 0.000 0.208 369 L C 2.648 179.451 176.870 -0.111 0.000 1.096 369 L CA 1.080 55.860 54.840 -0.101 0.000 0.779 369 L CB -0.297 41.715 42.059 -0.078 0.000 0.922 369 L HN 0.184 nan 8.230 nan 0.000 0.443 370 K N 0.064 120.326 120.400 -0.229 0.000 2.057 370 K HA -0.152 4.168 4.320 0.000 0.000 0.207 370 K C 2.202 178.855 176.600 0.087 0.000 1.049 370 K CA 1.407 57.589 56.287 -0.176 0.000 0.931 370 K CB -0.171 32.051 32.500 -0.463 0.000 0.714 370 K HN 0.264 nan 8.250 nan 0.000 0.440 371 A N 1.526 124.411 122.820 0.109 0.000 1.873 371 A HA -0.137 4.183 4.320 0.000 0.000 0.215 371 A C 2.108 179.702 177.584 0.018 0.000 1.186 371 A CA 1.239 53.319 52.037 0.071 0.000 0.616 371 A CB -0.575 18.413 19.000 -0.021 0.000 0.823 371 A HN 0.173 nan 8.150 nan 0.000 0.442 372 I N -0.188 120.382 120.570 0.000 0.000 2.286 372 I HA -0.300 3.870 4.170 0.000 0.000 0.248 372 I C 2.956 179.079 176.117 0.010 0.000 1.115 372 I CA 0.986 62.286 61.300 0.000 0.000 1.392 372 I CB -0.323 37.669 38.000 -0.014 0.000 1.065 372 I HN 0.382 nan 8.210 nan 0.000 0.418 373 A N 0.723 123.551 122.820 0.014 0.000 1.877 373 A HA -0.231 4.089 4.320 0.000 0.000 0.216 373 A C 2.248 179.858 177.584 0.043 0.000 1.186 373 A CA 1.598 53.647 52.037 0.021 0.000 0.620 373 A CB -0.805 18.202 19.000 0.012 0.000 0.822 373 A HN 0.372 nan 8.150 nan 0.000 0.443 374 L N -0.189 121.076 121.223 0.070 0.000 1.994 374 L HA -0.072 4.268 4.340 0.000 0.000 0.208 374 L C 2.692 179.614 176.870 0.088 0.000 1.071 374 L CA 2.398 57.291 54.840 0.087 0.000 0.745 374 L CB -0.823 41.272 42.059 0.059 0.000 0.892 374 L HN 0.333 nan 8.230 nan 0.000 0.431 375 A N -0.913 121.947 122.820 0.067 0.000 2.019 375 A HA -0.209 4.111 4.320 0.000 0.000 0.219 375 A C 1.884 179.501 177.584 0.055 0.000 1.164 375 A CA 1.741 53.824 52.037 0.076 0.000 0.644 375 A CB -0.778 18.255 19.000 0.055 0.000 0.805 375 A HN 0.606 nan 8.150 nan 0.000 0.449 376 N N -0.416 118.306 118.700 0.036 0.000 2.321 376 N HA 0.028 4.768 4.740 0.000 0.000 0.242 376 N C 1.113 176.635 175.510 0.020 0.000 1.141 376 N CA 0.706 53.768 53.050 0.019 0.000 0.864 376 N CB -0.064 38.422 38.487 -0.002 0.000 1.100 376 N HN 0.336 nan 8.380 nan 0.000 0.510 377 S N -0.781 114.942 115.700 0.037 0.000 2.515 377 S HA -0.062 4.408 4.470 0.000 0.000 0.231 377 S C 0.155 174.768 174.600 0.021 0.000 0.987 377 S CA 0.257 58.477 58.200 0.034 0.000 0.936 377 S CB -0.103 63.135 63.200 0.064 0.000 0.766 377 S HN 0.311 nan 8.310 nan 0.000 0.528 378 D N 1.277 121.687 120.400 0.016 0.000 2.800 378 D HA -0.139 4.501 4.640 0.000 0.000 0.232 378 D C -0.086 176.205 176.300 -0.015 0.000 1.137 378 D CA 1.074 55.074 54.000 -0.000 0.000 0.718 378 D CB -1.801 38.994 40.800 -0.008 0.000 1.084 378 D HN 0.582 nan 8.370 nan 0.000 0.432 379 S N -0.760 114.938 115.700 -0.002 0.000 2.572 379 S HA 0.210 4.680 4.470 0.000 0.000 0.279 379 S C 1.536 176.064 174.600 -0.120 0.000 1.341 379 S CA -0.184 57.993 58.200 -0.038 0.000 1.043 379 S CB 0.726 63.947 63.200 0.035 0.000 0.887 379 S HN 0.224 nan 8.310 nan 0.000 0.516 380 M N 3.592 123.008 119.600 -0.308 0.000 2.495 380 M HA 0.116 4.596 4.480 0.000 0.000 0.237 380 M C 0.158 176.265 176.300 -0.321 0.000 1.131 380 M CA 0.221 55.329 55.300 -0.320 0.000 1.032 380 M CB -0.078 32.317 32.600 -0.341 0.000 1.513 380 M HN 0.632 nan 8.290 nan 0.000 0.488 381 H N -0.094 118.998 119.070 0.037 0.000 2.487 381 H HA 0.385 4.941 4.556 0.000 0.000 0.290 381 H C 0.211 175.553 175.328 0.023 0.000 1.081 381 H CA -0.241 55.826 56.048 0.031 0.000 1.116 381 H CB -0.009 29.776 29.762 0.037 0.000 1.560 381 H HN 0.288 nan 8.280 nan 0.000 0.548 382 I N 1.492 122.112 120.570 0.083 0.000 2.556 382 I HA -0.071 4.099 4.170 0.000 0.000 0.284 382 I C 1.259 177.400 176.117 0.040 0.000 1.114 382 I CA 0.402 61.734 61.300 0.054 0.000 1.418 382 I CB 1.243 39.261 38.000 0.028 0.000 1.394 382 I HN 0.197 nan 8.210 nan 0.000 0.552 383 E N 3.083 123.298 120.200 0.026 0.000 2.030 383 E HA -0.101 4.250 4.350 0.000 0.000 0.189 383 E C 0.309 176.910 176.600 0.002 0.000 0.974 383 E CA 0.663 57.071 56.400 0.013 0.000 0.807 383 E CB 0.178 29.879 29.700 0.002 0.000 0.771 383 E HN 0.528 nan 8.360 nan 0.000 0.451 384 D N 1.096 121.491 120.400 -0.009 0.000 2.522 384 D HA 0.054 4.695 4.640 0.000 0.000 0.218 384 D C 0.814 177.109 176.300 -0.008 0.000 1.149 384 D CA -0.062 53.930 54.000 -0.013 0.000 0.981 384 D CB 0.970 41.754 40.800 -0.027 0.000 1.041 384 D HN -0.135 nan 8.370 nan 0.000 0.518 385 V N 3.228 123.142 119.914 -0.001 0.000 2.332 385 V HA -0.291 3.829 4.120 0.000 0.000 0.248 385 V C 1.943 178.038 176.094 0.001 0.000 1.055 385 V CA 1.760 64.061 62.300 0.003 0.000 1.038 385 V CB -0.262 31.564 31.823 0.005 0.000 0.651 385 V HN 0.423 nan 8.190 nan 0.000 0.450 386 E N 1.159 121.358 120.200 -0.001 0.000 2.085 386 E HA -0.169 4.181 4.350 0.000 0.000 0.194 386 E C 2.219 178.816 176.600 -0.004 0.000 0.994 386 E CA 1.534 57.933 56.400 -0.001 0.000 0.801 386 E CB -0.752 28.946 29.700 -0.004 0.000 0.743 386 E HN 0.580 nan 8.360 nan 0.000 0.453 387 A N 0.734 123.547 122.820 -0.011 0.000 1.930 387 A HA -0.116 4.204 4.320 0.000 0.000 0.217 387 A C 2.463 180.041 177.584 -0.011 0.000 1.175 387 A CA 1.283 53.310 52.037 -0.018 0.000 0.627 387 A CB -0.616 18.364 19.000 -0.033 0.000 0.815 387 A HN 0.164 nan 8.150 nan 0.000 0.443 388 V N -0.311 119.600 119.914 -0.005 0.000 2.453 388 V HA -0.235 3.885 4.120 0.000 0.000 0.247 388 V C 2.676 178.782 176.094 0.019 0.000 1.048 388 V CA 2.190 64.496 62.300 0.011 0.000 1.049 388 V CB -0.643 31.190 31.823 0.016 0.000 0.672 388 V HN 0.687 nan 8.190 nan 0.000 0.457 389 Q N 0.923 120.732 119.800 0.015 0.000 2.084 389 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 389 Q C 2.119 178.132 176.000 0.022 0.000 0.978 389 Q CA 1.990 57.805 55.803 0.020 0.000 0.844 389 Q CB -0.334 28.414 28.738 0.016 0.000 0.898 389 Q HN 0.517 nan 8.270 nan 0.000 0.426 390 K N -0.141 120.266 120.400 0.013 0.000 2.057 390 K HA -0.130 4.190 4.320 0.000 0.000 0.207 390 K C 1.782 178.389 176.600 0.012 0.000 1.049 390 K CA 1.283 57.575 56.287 0.009 0.000 0.931 390 K CB -0.744 31.755 32.500 -0.002 0.000 0.714 390 K HN 0.330 nan 8.250 nan 0.000 0.440 391 L N 1.119 122.350 121.223 0.014 0.000 2.083 391 L HA -0.148 4.192 4.340 0.000 0.000 0.209 391 L C 2.041 178.929 176.870 0.030 0.000 1.083 391 L CA 1.748 56.600 54.840 0.020 0.000 0.752 391 L CB -0.562 41.520 42.059 0.038 0.000 0.899 391 L HN 0.335 nan 8.230 nan 0.000 0.433 392 Q N -0.875 118.948 119.800 0.038 0.000 2.046 392 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 392 Q C 1.976 178.027 176.000 0.085 0.000 0.975 392 Q CA 1.702 57.536 55.803 0.051 0.000 0.836 392 Q CB -0.258 28.507 28.738 0.044 0.000 0.896 392 Q HN 0.513 nan 8.270 nan 0.000 0.428 393 D N -0.107 120.339 120.400 0.076 0.000 2.144 393 D HA -0.126 4.514 4.640 0.000 0.000 0.199 393 D C 1.785 178.115 176.300 0.051 0.000 0.984 393 D CA 0.660 54.710 54.000 0.083 0.000 0.834 393 D CB 0.072 40.898 40.800 0.042 0.000 0.955 393 D HN -0.001 nan 8.370 nan 0.000 0.465 394 V N 0.473 120.403 119.914 0.027 0.000 2.295 394 V HA -0.220 3.900 4.120 0.000 0.000 0.246 394 V C 2.671 178.772 176.094 0.013 0.000 1.049 394 V CA 1.247 63.548 62.300 0.003 0.000 1.024 394 V CB -0.395 31.419 31.823 -0.016 0.000 0.648 394 V HN 0.261 nan 8.190 nan 0.000 0.447 395 L N -0.826 120.414 121.223 0.030 0.000 2.093 395 L HA -0.179 4.161 4.340 0.000 0.000 0.208 395 L C 2.497 179.423 176.870 0.094 0.000 1.085 395 L CA 1.926 56.785 54.840 0.031 0.000 0.755 395 L CB -0.837 41.231 42.059 0.016 0.000 0.904 395 L HN 0.495 nan 8.230 nan 0.000 0.435 396 H N 0.236 119.303 119.070 -0.003 0.000 2.326 396 H HA -0.226 4.330 4.556 0.000 0.000 0.301 396 H C 2.308 177.644 175.328 0.015 0.000 1.081 396 H CA 1.709 57.762 56.048 0.008 0.000 1.334 396 H CB 0.312 30.081 29.762 0.010 0.000 1.385 396 H HN 0.353 nan 8.280 nan 0.000 0.504 397 E N 0.452 120.639 120.200 -0.022 0.000 2.085 397 E HA -0.212 4.138 4.350 0.000 0.000 0.194 397 E C 2.306 178.900 176.600 -0.010 0.000 0.994 397 E CA 1.063 57.406 56.400 -0.095 0.000 0.801 397 E CB -0.192 29.465 29.700 -0.071 0.000 0.743 397 E HN 0.570 nan 8.360 nan 0.000 0.453 398 A N 1.014 123.844 122.820 0.018 0.000 1.908 398 A HA -0.179 4.141 4.320 0.000 0.000 0.218 398 A C 2.160 179.791 177.584 0.077 0.000 1.181 398 A CA 1.468 53.520 52.037 0.025 0.000 0.627 398 A CB -0.701 18.294 19.000 -0.009 0.000 0.818 398 A HN 0.409 nan 8.150 nan 0.000 0.445 399 L N -0.369 120.913 121.223 0.097 0.000 2.027 399 L HA -0.185 4.155 4.340 0.000 0.000 0.206 399 L C 2.509 179.490 176.870 0.185 0.000 1.074 399 L CA 2.609 57.535 54.840 0.143 0.000 0.745 399 L CB -0.745 41.404 42.059 0.150 0.000 0.898 399 L HN 0.584 nan 8.230 nan 0.000 0.433 400 Q N -0.435 119.450 119.800 0.141 0.000 2.030 400 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 400 Q C 1.714 177.764 176.000 0.082 0.000 0.986 400 Q CA 2.324 58.183 55.803 0.092 0.000 0.843 400 Q CB -0.193 28.527 28.738 -0.029 0.000 0.904 400 Q HN 0.844 nan 8.270 nan 0.000 0.420 401 D N -1.239 119.201 120.400 0.068 0.000 2.277 401 D HA -0.187 4.453 4.640 0.000 0.000 0.208 401 D C 1.734 178.083 176.300 0.081 0.000 0.962 401 D CA 0.733 54.767 54.000 0.057 0.000 0.865 401 D CB -0.646 40.176 40.800 0.037 0.000 0.939 401 D HN 0.422 nan 8.370 nan 0.000 0.510 402 Y N 1.439 121.754 120.300 0.025 0.000 2.200 402 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 402 Y C 1.981 177.925 175.900 0.074 0.000 1.137 402 Y CA 1.716 59.837 58.100 0.034 0.000 1.163 402 Y CB 0.002 38.481 38.460 0.032 0.000 0.988 402 Y HN -0.168 nan 8.280 nan 0.000 0.518 403 E N 0.442 120.728 120.200 0.143 0.000 2.106 403 E HA -0.162 4.189 4.350 0.000 0.000 0.192 403 E C 2.403 179.017 176.600 0.024 0.000 0.984 403 E CA 1.045 57.517 56.400 0.120 0.000 0.806 403 E CB -0.673 29.140 29.700 0.189 0.000 0.750 403 E HN 0.588 nan 8.360 nan 0.000 0.458 404 A N 0.806 123.634 122.820 0.015 0.000 1.972 404 A HA -0.065 4.255 4.320 0.000 0.000 0.219 404 A C 2.340 179.896 177.584 -0.047 0.000 1.169 404 A CA 1.877 53.914 52.037 -0.001 0.000 0.635 404 A CB -0.603 18.402 19.000 0.009 0.000 0.810 404 A HN 0.328 nan 8.150 nan 0.000 0.446 405 G N -2.218 106.517 108.800 -0.108 0.000 2.608 405 G HA2 0.113 4.073 3.960 0.000 0.000 0.210 405 G HA3 0.113 4.073 3.960 0.000 0.000 0.210 405 G C 1.500 176.259 174.900 -0.234 0.000 1.139 405 G CA 0.816 45.834 45.100 -0.136 0.000 0.812 405 G HN 0.458 nan 8.290 nan 0.000 0.529 406 Q N -0.057 119.496 119.800 -0.411 0.000 2.376 406 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 406 Q C 0.313 175.894 176.000 -0.699 0.000 0.921 406 Q CA 0.549 55.993 55.803 -0.598 0.000 0.911 406 Q CB 0.260 28.412 28.738 -0.977 0.000 1.032 406 Q HN 0.492 nan 8.270 nan 0.000 0.510 407 H N -0.522 118.467 119.070 -0.135 0.000 2.616 407 H HA 0.222 4.779 4.556 0.000 0.000 0.229 407 H C 0.350 175.658 175.328 -0.032 0.000 1.418 407 H CA -0.057 55.959 56.048 -0.054 0.000 1.248 407 H CB 0.242 29.994 29.762 -0.017 0.000 1.822 407 H HN 0.255 nan 8.280 nan 0.000 0.522 408 M N 0.007 119.616 119.600 0.014 0.000 2.267 408 M HA -0.165 4.315 4.480 0.000 0.000 0.263 408 M C 1.567 177.888 176.300 0.036 0.000 1.063 408 M CA 1.699 57.009 55.300 0.017 0.000 1.090 408 M CB -0.145 32.450 32.600 -0.009 0.000 1.392 408 M HN 0.279 nan 8.290 nan 0.000 0.422 409 E N 0.207 120.436 120.200 0.048 0.000 2.204 409 E HA -0.130 4.220 4.350 0.000 0.000 0.195 409 E C 0.488 177.119 176.600 0.052 0.000 0.990 409 E CA 0.946 57.375 56.400 0.047 0.000 0.821 409 E CB -0.267 29.465 29.700 0.053 0.000 0.750 409 E HN 0.262 nan 8.360 nan 0.000 0.477 410 D N 0.176 120.619 120.400 0.071 0.000 2.432 410 D HA 0.120 4.760 4.640 0.000 0.000 0.265 410 D C -1.981 174.352 176.300 0.055 0.000 1.160 410 D CA -2.560 51.472 54.000 0.053 0.000 0.911 410 D CB 0.985 41.809 40.800 0.040 0.000 1.052 410 D HN -0.114 nan 8.370 nan 0.000 0.508 411 P HA 0.000 nan 4.420 nan 0.000 0.244 411 P C 0.816 178.141 177.300 0.042 0.000 1.211 411 P CA 0.213 63.338 63.100 0.042 0.000 0.760 411 P CB 0.387 32.105 31.700 0.031 0.000 0.961 412 R N -0.767 119.756 120.500 0.039 0.000 2.476 412 R HA 0.231 4.571 4.340 0.000 0.000 0.276 412 R C 2.318 178.640 176.300 0.036 0.000 0.941 412 R CA -0.222 55.900 56.100 0.036 0.000 1.088 412 R CB -0.042 30.273 30.300 0.026 0.000 1.216 412 R HN -0.114 nan 8.270 nan 0.000 0.533 413 R N 0.169 120.689 120.500 0.035 0.000 2.105 413 R HA -0.108 4.232 4.340 0.000 0.000 0.239 413 R C 1.809 178.139 176.300 0.050 0.000 1.135 413 R CA 1.745 57.857 56.100 0.019 0.000 0.967 413 R CB -0.109 30.174 30.300 -0.029 0.000 0.861 413 R HN 0.214 nan 8.270 nan 0.000 0.442 414 A N 0.081 122.950 122.820 0.081 0.000 1.865 414 A HA -0.109 4.211 4.320 0.000 0.000 0.217 414 A C 2.345 179.980 177.584 0.085 0.000 1.191 414 A CA 1.830 53.931 52.037 0.107 0.000 0.623 414 A CB -1.349 17.734 19.000 0.138 0.000 0.826 414 A HN 0.559 nan 8.150 nan 0.000 0.444 415 G N -0.540 108.304 108.800 0.073 0.000 2.422 415 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 415 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 415 G C 1.667 176.586 174.900 0.032 0.000 1.146 415 G CA 1.143 46.273 45.100 0.050 0.000 0.769 415 G HN 0.593 nan 8.290 nan 0.000 0.547 416 K N -0.529 119.891 120.400 0.034 0.000 2.057 416 K HA 0.029 4.349 4.320 0.000 0.000 0.207 416 K C 2.636 179.261 176.600 0.041 0.000 1.049 416 K CA 1.008 57.309 56.287 0.025 0.000 0.931 416 K CB -0.186 32.325 32.500 0.019 0.000 0.714 416 K HN 0.160 nan 8.250 nan 0.000 0.440 417 M N 0.759 120.399 119.600 0.066 0.000 2.117 417 M HA -0.136 4.344 4.480 0.000 0.000 0.262 417 M C 2.187 178.537 176.300 0.084 0.000 1.065 417 M CA 1.595 56.960 55.300 0.109 0.000 1.114 417 M CB -0.832 31.831 32.600 0.105 0.000 1.361 417 M HN 0.156 nan 8.290 nan 0.000 0.408 418 L N -0.916 120.329 121.223 0.037 0.000 2.131 418 L HA -0.173 4.167 4.340 0.000 0.000 0.210 418 L C 2.338 179.207 176.870 -0.001 0.000 1.092 418 L CA 0.904 55.743 54.840 -0.001 0.000 0.759 418 L CB -0.525 41.502 42.059 -0.053 0.000 0.903 418 L HN 0.294 nan 8.230 nan 0.000 0.435 419 M N -0.615 118.985 119.600 0.001 0.000 2.630 419 M HA -0.087 4.393 4.480 0.000 0.000 0.254 419 M C 1.908 178.192 176.300 -0.026 0.000 1.092 419 M CA 1.356 56.648 55.300 -0.013 0.000 1.087 419 M CB -0.362 32.230 32.600 -0.014 0.000 1.453 419 M HN 0.365 nan 8.290 nan 0.000 0.509 420 T N -2.676 111.869 114.554 -0.014 0.000 3.065 420 T HA 0.148 4.498 4.350 0.000 0.000 0.252 420 T C 1.549 176.241 174.700 -0.012 0.000 1.099 420 T CA 0.099 62.161 62.100 -0.062 0.000 1.063 420 T CB -0.211 68.598 68.868 -0.098 0.000 0.948 420 T HN 0.332 nan 8.240 nan 0.000 0.506 421 L N 0.830 122.065 121.223 0.019 0.000 2.141 421 L HA 0.074 4.414 4.340 0.000 0.000 0.209 421 L C -0.479 176.388 176.870 -0.004 0.000 1.094 421 L CA 0.993 55.846 54.840 0.022 0.000 0.763 421 L CB -1.354 40.711 42.059 0.011 0.000 0.908 421 L HN 0.230 nan 8.230 nan 0.000 0.437 422 P HA -0.190 nan 4.420 nan 0.000 0.216 422 P C 1.754 179.035 177.300 -0.030 0.000 1.153 422 P CA 1.029 64.114 63.100 -0.025 0.000 0.848 422 P CB 0.086 31.770 31.700 -0.027 0.000 0.787 423 L N -0.836 120.362 121.223 -0.042 0.000 2.093 423 L HA -0.094 4.246 4.340 0.000 0.000 0.208 423 L C 2.073 178.921 176.870 -0.037 0.000 1.085 423 L CA 1.562 56.372 54.840 -0.050 0.000 0.755 423 L CB -1.504 40.506 42.059 -0.081 0.000 0.904 423 L HN -0.134 nan 8.230 nan 0.000 0.435 424 L N -0.178 121.035 121.223 -0.017 0.000 2.017 424 L HA -0.198 4.142 4.340 0.000 0.000 0.208 424 L C 2.734 179.589 176.870 -0.025 0.000 1.073 424 L CA 2.139 56.983 54.840 0.006 0.000 0.745 424 L CB -0.752 41.339 42.059 0.053 0.000 0.894 424 L HN 0.350 nan 8.230 nan 0.000 0.432 425 R N -0.355 120.128 120.500 -0.028 0.000 2.083 425 R HA -0.229 4.111 4.340 0.000 0.000 0.237 425 R C 2.445 178.714 176.300 -0.051 0.000 1.137 425 R CA 2.197 58.271 56.100 -0.044 0.000 0.951 425 R CB -0.772 29.509 30.300 -0.033 0.000 0.851 425 R HN 0.676 nan 8.270 nan 0.000 0.434 426 Q N -0.760 119.016 119.800 -0.040 0.000 2.061 426 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 426 Q C 1.449 177.423 176.000 -0.043 0.000 0.984 426 Q CA 2.388 58.169 55.803 -0.038 0.000 0.846 426 Q CB -0.115 28.604 28.738 -0.032 0.000 0.902 426 Q HN 0.465 nan 8.270 nan 0.000 0.421 427 T N 0.173 114.701 114.554 -0.044 0.000 2.867 427 T HA -0.058 4.292 4.350 0.000 0.000 0.268 427 T C 1.984 176.643 174.700 -0.067 0.000 1.057 427 T CA 1.201 63.274 62.100 -0.044 0.000 1.136 427 T CB -0.101 68.746 68.868 -0.036 0.000 0.874 427 T HN 0.222 nan 8.240 nan 0.000 0.466 428 S N 1.200 116.844 115.700 -0.094 0.000 2.368 428 S HA -0.085 4.385 4.470 0.000 0.000 0.224 428 S C 2.388 176.878 174.600 -0.183 0.000 1.029 428 S CA 1.163 59.266 58.200 -0.161 0.000 0.988 428 S CB -0.552 62.534 63.200 -0.191 0.000 0.838 428 S HN 0.513 nan 8.310 nan 0.000 0.462 429 T N 1.860 116.335 114.554 -0.132 0.000 2.788 429 T HA -0.081 4.269 4.350 0.000 0.000 0.268 429 T C 1.788 176.440 174.700 -0.080 0.000 1.044 429 T CA 1.191 63.224 62.100 -0.111 0.000 1.139 429 T CB -0.138 68.692 68.868 -0.064 0.000 0.867 429 T HN 0.377 nan 8.240 nan 0.000 0.454 430 K N 0.894 121.262 120.400 -0.053 0.000 2.057 430 K HA 0.020 4.340 4.320 0.000 0.000 0.206 430 K C 2.497 179.102 176.600 0.008 0.000 1.050 430 K CA 1.088 57.370 56.287 -0.010 0.000 0.935 430 K CB -0.249 32.250 32.500 -0.002 0.000 0.715 430 K HN 0.276 nan 8.250 nan 0.000 0.439 431 A N 0.586 123.381 122.820 -0.042 0.000 1.898 431 A HA -0.089 4.231 4.320 0.000 0.000 0.216 431 A C 2.196 179.764 177.584 -0.025 0.000 1.181 431 A CA 1.463 53.477 52.037 -0.038 0.000 0.620 431 A CB -0.563 18.380 19.000 -0.094 0.000 0.819 431 A HN 0.162 nan 8.150 nan 0.000 0.442 432 V N -0.004 119.815 119.914 -0.159 0.000 2.427 432 V HA -0.292 3.828 4.120 0.000 0.000 0.248 432 V C 2.607 178.537 176.094 -0.272 0.000 1.051 432 V CA 2.167 64.307 62.300 -0.268 0.000 1.048 432 V CB -0.854 30.716 31.823 -0.421 0.000 0.666 432 V HN 0.620 nan 8.190 nan 0.000 0.456 433 Q N -1.099 118.633 119.800 -0.113 0.000 2.119 433 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 433 Q C 2.356 178.410 176.000 0.091 0.000 0.972 433 Q CA 1.450 57.248 55.803 -0.008 0.000 0.847 433 Q CB -0.266 28.488 28.738 0.026 0.000 0.903 433 Q HN 0.714 nan 8.270 nan 0.000 0.433 434 H N 0.152 119.244 119.070 0.036 0.000 2.353 434 H HA -0.161 4.395 4.556 0.000 0.000 0.300 434 H C 1.867 177.277 175.328 0.137 0.000 1.090 434 H CA 1.456 57.549 56.048 0.075 0.000 1.327 434 H CB -0.213 29.590 29.762 0.069 0.000 1.383 434 H HN 0.225 nan 8.280 nan 0.000 0.508 435 F N 1.233 121.316 119.950 0.222 0.000 2.069 435 F HA -0.271 4.256 4.527 0.000 0.000 0.298 435 F C 2.064 178.029 175.800 0.276 0.000 1.113 435 F CA 1.444 59.575 58.000 0.220 0.000 1.214 435 F CB -0.976 38.113 39.000 0.147 0.000 0.978 435 F HN 0.077 nan 8.300 nan 0.000 0.474 436 Y N 0.752 121.037 120.300 -0.026 0.000 2.333 436 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 436 Y C 2.641 178.448 175.900 -0.155 0.000 1.144 436 Y CA 1.084 59.084 58.100 -0.167 0.000 1.228 436 Y CB -1.696 36.768 38.460 0.008 0.000 0.985 436 Y HN 0.336 nan 8.280 nan 0.000 0.542 437 N N 0.341 119.071 118.700 0.049 0.000 2.216 437 N HA -0.132 4.608 4.740 0.000 0.000 0.183 437 N C 1.574 177.032 175.510 -0.087 0.000 1.017 437 N CA 0.860 53.886 53.050 -0.041 0.000 0.861 437 N CB 0.012 38.440 38.487 -0.099 0.000 0.986 437 N HN 0.163 nan 8.380 nan 0.000 0.428 438 I N 1.724 122.238 120.570 -0.093 0.000 2.439 438 I HA -0.131 4.039 4.170 0.000 0.000 0.251 438 I C 2.406 178.457 176.117 -0.109 0.000 1.139 438 I CA 0.788 62.046 61.300 -0.069 0.000 1.438 438 I CB -0.851 37.174 38.000 0.041 0.000 1.085 438 I HN 0.232 nan 8.210 nan 0.000 0.427 439 K N 0.987 121.260 120.400 -0.211 0.000 2.097 439 K HA -0.094 4.226 4.320 0.000 0.000 0.205 439 K C 2.154 178.664 176.600 -0.150 0.000 1.050 439 K CA 0.853 56.993 56.287 -0.245 0.000 0.938 439 K CB 0.084 32.337 32.500 -0.410 0.000 0.718 439 K HN 0.218 nan 8.250 nan 0.000 0.442 440 L N 1.005 122.156 121.223 -0.120 0.000 2.201 440 L HA -0.134 4.206 4.340 0.000 0.000 0.212 440 L C 1.366 178.195 176.870 -0.068 0.000 1.105 440 L CA 1.341 56.129 54.840 -0.087 0.000 0.775 440 L CB -0.209 41.811 42.059 -0.065 0.000 0.913 440 L HN 0.309 nan 8.230 nan 0.000 0.440 441 E N -0.364 119.797 120.200 -0.065 0.000 2.476 441 E HA 0.067 4.417 4.350 0.000 0.000 0.191 441 E C 1.170 177.744 176.600 -0.044 0.000 1.064 441 E CA 0.456 56.828 56.400 -0.048 0.000 0.866 441 E CB 0.189 29.864 29.700 -0.042 0.000 0.952 441 E HN 0.509 nan 8.360 nan 0.000 0.492 442 G N 2.510 111.276 108.800 -0.056 0.000 2.179 442 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 442 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 442 G C 0.646 175.524 174.900 -0.036 0.000 1.010 442 G CA 0.590 45.659 45.100 -0.051 0.000 0.736 442 G HN 0.278 nan 8.290 nan 0.000 0.513 443 K N -0.694 119.689 120.400 -0.030 0.000 2.387 443 K HA 0.353 4.673 4.320 0.000 0.000 0.198 443 K C 0.571 177.179 176.600 0.013 0.000 1.022 443 K CA -0.009 56.276 56.287 -0.003 0.000 1.128 443 K CB 1.061 33.568 32.500 0.011 0.000 0.853 443 K HN 0.282 nan 8.250 nan 0.000 0.523 444 V N 4.141 124.051 119.914 -0.007 0.000 2.394 444 V HA 0.176 4.296 4.120 0.000 0.000 0.282 444 V C -1.959 174.142 176.094 0.013 0.000 1.031 444 V CA -2.111 60.207 62.300 0.029 0.000 0.881 444 V CB 1.063 32.883 31.823 -0.006 0.000 0.982 444 V HN 0.177 nan 8.190 nan 0.000 0.451 445 P HA 0.103 nan 4.420 nan 0.000 0.266 445 P C -0.259 177.027 177.300 -0.022 0.000 1.195 445 P CA -0.031 63.074 63.100 0.008 0.000 0.768 445 P CB 0.642 32.359 31.700 0.029 0.000 0.838 446 M N 1.661 121.205 119.600 -0.094 0.000 2.198 446 M HA 0.067 4.547 4.480 0.000 0.000 0.315 446 M C 0.930 177.137 176.300 -0.155 0.000 1.134 446 M CA -0.045 55.105 55.300 -0.250 0.000 1.171 446 M CB -0.224 32.077 32.600 -0.498 0.000 1.413 446 M HN 0.485 nan 8.290 nan 0.000 0.467 447 H N -0.865 118.209 119.070 0.007 0.000 2.655 447 H HA -0.108 4.448 4.556 0.000 0.000 0.313 447 H C -0.718 174.609 175.328 -0.001 0.000 1.141 447 H CA 0.396 56.441 56.048 -0.007 0.000 1.138 447 H CB -1.616 28.137 29.762 -0.014 0.000 1.446 447 H HN 0.398 nan 8.280 nan 0.000 0.415 448 K N 1.761 122.217 120.400 0.094 0.000 2.228 448 K HA 0.148 4.468 4.320 0.000 0.000 0.284 448 K C 1.678 178.295 176.600 0.027 0.000 1.088 448 K CA -0.265 56.072 56.287 0.083 0.000 0.941 448 K CB 0.150 32.706 32.500 0.094 0.000 1.158 448 K HN 0.364 nan 8.250 nan 0.000 0.438 449 L N 1.325 122.524 121.223 -0.041 0.000 2.079 449 L HA -0.211 4.129 4.340 0.000 0.000 0.210 449 L C 1.547 178.176 176.870 -0.403 0.000 1.081 449 L CA 1.563 56.254 54.840 -0.249 0.000 0.752 449 L CB -0.357 41.461 42.059 -0.402 0.000 0.896 449 L HN 0.432 nan 8.230 nan 0.000 0.433 450 F N -0.725 119.196 119.950 -0.048 0.000 2.335 450 F HA -0.068 4.459 4.527 0.000 0.000 0.296 450 F C 2.260 177.944 175.800 -0.192 0.000 1.091 450 F CA 0.665 58.609 58.000 -0.094 0.000 1.399 450 F CB -0.382 38.571 39.000 -0.078 0.000 1.067 450 F HN -0.113 nan 8.300 nan 0.000 0.520 451 L N -0.073 121.114 121.223 -0.060 0.000 2.083 451 L HA -0.199 4.141 4.340 0.000 0.000 0.209 451 L C 2.269 179.029 176.870 -0.183 0.000 1.083 451 L CA 1.462 56.149 54.840 -0.255 0.000 0.752 451 L CB -0.465 41.519 42.059 -0.126 0.000 0.899 451 L HN 0.165 nan 8.230 nan 0.000 0.433 452 E N -0.519 119.639 120.200 -0.070 0.000 2.072 452 E HA -0.277 4.073 4.350 0.000 0.000 0.191 452 E C 2.169 178.727 176.600 -0.070 0.000 0.985 452 E CA 1.270 57.648 56.400 -0.036 0.000 0.801 452 E CB -0.142 29.541 29.700 -0.028 0.000 0.750 452 E HN 0.455 nan 8.360 nan 0.000 0.452 453 M N 0.708 120.238 119.600 -0.116 0.000 2.159 453 M HA -0.134 4.346 4.480 0.000 0.000 0.263 453 M C 1.517 177.776 176.300 -0.067 0.000 1.063 453 M CA 1.431 56.676 55.300 -0.092 0.000 1.110 453 M CB 0.140 32.673 32.600 -0.110 0.000 1.374 453 M HN 0.070 nan 8.290 nan 0.000 0.411 454 L N 0.779 121.903 121.223 -0.165 0.000 2.627 454 L HA 0.149 4.489 4.340 0.000 0.000 0.232 454 L C 0.930 177.745 176.870 -0.092 0.000 1.150 454 L CA -0.385 54.328 54.840 -0.211 0.000 0.917 454 L CB -1.342 40.382 42.059 -0.558 0.000 1.104 454 L HN 0.283 nan 8.230 nan 0.000 0.445 455 E N 0.395 120.607 120.200 0.021 0.000 2.345 455 E HA 0.506 4.856 4.350 0.000 0.000 0.259 455 E C 1.033 177.774 176.600 0.235 0.000 1.117 455 E CA 0.138 56.674 56.400 0.228 0.000 0.913 455 E CB 0.783 30.601 29.700 0.197 0.000 1.057 455 E HN 0.268 nan 8.360 nan 0.000 0.432 456 A N 0.244 123.249 122.820 0.308 0.000 2.247 456 A HA 0.433 4.753 4.320 0.000 0.000 0.205 456 A C 1.512 179.187 177.584 0.151 0.000 1.261 456 A CA 1.138 53.325 52.037 0.251 0.000 0.853 456 A CB -1.772 17.400 19.000 0.286 0.000 0.793 456 A HN 1.116 nan 8.150 nan 0.000 0.487 457 K N -0.251 120.210 120.400 0.101 0.000 2.484 457 K HA 0.510 4.830 4.320 0.000 0.000 0.280 457 K C 0.252 176.862 176.600 0.017 0.000 1.013 457 K CA 0.528 56.840 56.287 0.042 0.000 1.029 457 K CB -1.144 31.366 32.500 0.018 0.000 0.902 457 K HN 1.251 nan 8.250 nan 0.000 0.481 458 V N 0.000 119.915 119.914 0.001 0.000 2.409 458 V HA 0.000 4.120 4.120 0.000 0.000 0.244 458 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 458 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556