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 3d3k_1_D DATA FIRST_RESID 258 DATA SEQUENCE YRRIIVPXXX SKEFCTDSGL VVPSISYELH KKLLSVAEKH GLTLERRLEM DATA SEQUENCE TGVCASQMAL TLLGGPXXXX XXXXXQRPTV ALLCGPHVKG AQGISCGRHL DATA SEQUENCE ANHDVQVILF LPNFVKMLES ITNELSLFSK TQGQQVSSLK DLPTSPVDLV DATA SEQUENCE INCLDCPENV FLRDQPWYKA AVAWANQNRA PVLSIDPPVH XXXXXIDAKW DATA SEQUENCE SLALGLPLPL GEHAGRIYLC DIGIPQQVFQ EVGINYHSPF GCKFVIPLHS 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 258 Y HA 0.000 nan 4.550 nan 0.000 0.201 258 Y C 0.000 175.858 175.900 -0.070 0.000 1.272 258 Y CA 0.000 58.065 58.100 -0.059 0.000 1.940 258 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 259 R N 1.398 121.756 120.500 -0.237 0.000 2.280 259 R HA 0.514 4.854 4.340 -0.001 0.000 0.326 259 R C 0.254 176.286 176.300 -0.447 0.000 1.080 259 R CA -0.634 55.304 56.100 -0.270 0.000 1.002 259 R CB 0.837 31.064 30.300 -0.121 0.000 1.136 259 R HN 0.488 nan 8.270 nan 0.000 0.509 260 R N 1.683 121.905 120.500 -0.463 0.000 2.373 260 R HA 0.269 4.608 4.340 -0.001 0.000 0.221 260 R C 0.150 176.355 176.300 -0.158 0.000 0.893 260 R CA 0.270 56.108 56.100 -0.436 0.000 1.049 260 R CB 0.637 30.585 30.300 -0.588 0.000 1.119 260 R HN 0.416 nan 8.270 nan 0.000 0.535 261 I N 1.825 122.290 120.570 -0.176 0.000 2.354 261 I HA 0.314 4.484 4.170 -0.001 0.000 0.286 261 I C -0.651 175.432 176.117 -0.056 0.000 1.007 261 I CA -0.724 60.504 61.300 -0.121 0.000 1.167 261 I CB 1.413 39.314 38.000 -0.165 0.000 1.320 261 I HN -0.271 nan 8.210 nan 0.000 0.458 262 I N 7.546 128.106 120.570 -0.016 0.000 2.389 262 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 262 I C 0.043 176.178 176.117 0.031 0.000 0.999 262 I CA -0.623 60.678 61.300 0.001 0.000 1.129 262 I CB 1.842 39.841 38.000 -0.001 0.000 1.288 262 I HN 0.296 nan 8.210 nan 0.000 0.444 263 V N 5.132 125.067 119.914 0.036 0.000 2.713 263 V HA 0.765 4.885 4.120 -0.001 0.000 0.307 263 V C -2.047 174.072 176.094 0.042 0.000 1.052 263 V CA -1.308 61.025 62.300 0.054 0.000 0.967 263 V CB 0.659 32.522 31.823 0.067 0.000 1.019 263 V HN 0.652 nan 8.190 nan 0.000 0.459 269 K N 1.215 121.553 120.400 -0.104 0.000 2.436 269 K HA 0.243 4.563 4.320 -0.001 0.000 0.275 269 K C -0.047 176.344 176.600 -0.348 0.000 0.999 269 K CA 0.226 56.356 56.287 -0.262 0.000 0.980 269 K CB 0.364 32.649 32.500 -0.358 0.000 0.919 269 K HN 0.645 nan 8.250 nan 0.000 0.484 270 E N 1.854 121.794 120.200 -0.434 0.000 2.256 270 E HA 0.363 4.713 4.350 -0.001 0.000 0.267 270 E C -1.020 175.240 176.600 -0.567 0.000 0.892 270 E CA -0.680 55.502 56.400 -0.363 0.000 0.775 270 E CB 1.259 30.866 29.700 -0.155 0.000 1.207 270 E HN 0.233 nan 8.360 nan 0.000 0.420 271 F N 0.547 120.493 119.950 -0.007 0.000 2.594 271 F HA 0.573 5.100 4.527 0.000 0.000 0.335 271 F C 0.189 175.980 175.800 -0.016 0.000 1.058 271 F CA -0.785 57.208 58.000 -0.013 0.000 0.981 271 F CB 1.243 40.224 39.000 -0.033 0.000 1.289 271 F HN 0.545 nan 8.300 nan 0.000 0.490 272 C N -1.186 118.239 119.300 0.210 0.000 2.994 272 C HA 0.885 5.344 4.460 -0.001 0.000 0.304 272 C C -0.001 175.071 174.990 0.136 0.000 1.273 272 C CA -0.618 58.477 59.018 0.127 0.000 1.537 272 C CB 0.909 28.709 27.740 0.100 0.000 2.001 272 C HN 1.051 nan 8.230 nan 0.000 0.471 273 T N -1.212 113.392 114.554 0.083 0.000 2.824 273 T HA 0.315 4.665 4.350 -0.001 0.000 0.277 273 T C 0.645 175.456 174.700 0.186 0.000 0.975 273 T CA 0.198 62.345 62.100 0.078 0.000 0.966 273 T CB 0.549 69.413 68.868 -0.006 0.000 1.054 273 T HN 0.708 nan 8.240 nan 0.000 0.533 274 D N 0.651 121.168 120.400 0.195 0.000 2.158 274 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 274 D C 2.186 178.519 176.300 0.054 0.000 0.995 274 D CA 2.000 56.086 54.000 0.144 0.000 0.846 274 D CB -0.396 40.481 40.800 0.127 0.000 0.941 274 D HN 0.727 nan 8.370 nan 0.000 0.456 275 S N -1.653 114.076 115.700 0.048 0.000 2.593 275 S HA 0.298 4.768 4.470 -0.001 0.000 0.217 275 S C 1.662 176.279 174.600 0.029 0.000 0.966 275 S CA 0.579 58.795 58.200 0.027 0.000 0.914 275 S CB 0.572 63.786 63.200 0.024 0.000 0.776 275 S HN 0.312 nan 8.310 nan 0.000 0.523 276 G N 0.928 109.752 108.800 0.041 0.000 2.157 276 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 276 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 276 G C -0.053 174.877 174.900 0.051 0.000 0.979 276 G CA 0.090 45.215 45.100 0.043 0.000 0.650 276 G HN 0.537 nan 8.290 nan 0.000 0.529 277 L N 0.952 122.198 121.223 0.038 0.000 2.455 277 L HA 0.333 4.672 4.340 -0.001 0.000 0.272 277 L C 1.006 177.865 176.870 -0.018 0.000 1.174 277 L CA -0.409 54.434 54.840 0.004 0.000 0.869 277 L CB 1.066 43.094 42.059 -0.051 0.000 1.130 277 L HN -0.019 nan 8.230 nan 0.000 0.474 278 V N 4.764 124.654 119.914 -0.041 0.000 2.432 278 V HA 0.145 4.265 4.120 -0.001 0.000 0.271 278 V C 0.136 176.200 176.094 -0.051 0.000 1.046 278 V CA -0.367 61.916 62.300 -0.029 0.000 0.945 278 V CB 1.472 33.275 31.823 -0.034 0.000 0.992 278 V HN 0.500 nan 8.190 nan 0.000 0.471 279 V N 7.959 127.876 119.914 0.005 0.000 2.326 279 V HA 0.630 4.749 4.120 -0.001 0.000 0.281 279 V C -2.314 173.852 176.094 0.119 0.000 1.015 279 V CA -2.081 60.233 62.300 0.023 0.000 0.823 279 V CB 1.837 33.647 31.823 -0.022 0.000 1.009 279 V HN 0.750 nan 8.190 nan 0.000 0.436 280 P HA 0.278 nan 4.420 nan 0.000 0.276 280 P C -0.106 177.297 177.300 0.171 0.000 1.244 280 P CA 0.072 63.219 63.100 0.078 0.000 0.801 280 P CB 1.124 32.846 31.700 0.038 0.000 1.006 281 S N 1.776 117.574 115.700 0.163 0.000 2.603 281 S HA 0.569 5.038 4.470 -0.001 0.000 0.268 281 S C 0.498 175.198 174.600 0.166 0.000 1.317 281 S CA -0.585 57.754 58.200 0.231 0.000 1.012 281 S CB -0.100 63.235 63.200 0.225 0.000 0.926 281 S HN 0.476 nan 8.310 nan 0.000 0.539 282 I N -1.099 119.588 120.570 0.195 0.000 2.957 282 I HA 0.677 4.846 4.170 -0.001 0.000 0.310 282 I C 0.087 176.308 176.117 0.174 0.000 1.063 282 I CA -1.169 60.232 61.300 0.169 0.000 1.033 282 I CB 2.051 40.160 38.000 0.181 0.000 1.230 282 I HN 0.779 nan 8.210 nan 0.000 0.447 283 S N 2.128 117.915 115.700 0.146 0.000 2.589 283 S HA 0.057 4.527 4.470 -0.001 0.000 0.265 283 S C 0.842 175.556 174.600 0.190 0.000 1.342 283 S CA -0.126 58.167 58.200 0.156 0.000 1.005 283 S CB 0.536 63.808 63.200 0.120 0.000 0.909 283 S HN 0.810 nan 8.310 nan 0.000 0.555 284 Y N 1.531 121.883 120.300 0.086 0.000 2.151 284 Y HA -0.155 4.395 4.550 -0.001 0.000 0.284 284 Y C 2.103 178.060 175.900 0.096 0.000 1.166 284 Y CA 2.433 60.577 58.100 0.074 0.000 1.163 284 Y CB -0.663 37.821 38.460 0.040 0.000 0.974 284 Y HN 0.827 nan 8.280 nan 0.000 0.511 285 E N 0.076 120.259 120.200 -0.028 0.000 2.031 285 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 285 E C 2.068 178.614 176.600 -0.090 0.000 0.994 285 E CA 1.418 57.754 56.400 -0.106 0.000 0.800 285 E CB -0.772 28.939 29.700 0.017 0.000 0.752 285 E HN 0.456 nan 8.360 nan 0.000 0.447 286 L N 0.538 121.758 121.223 -0.006 0.000 2.042 286 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 286 L C 2.258 179.122 176.870 -0.010 0.000 1.076 286 L CA 1.946 56.790 54.840 0.005 0.000 0.749 286 L CB -0.645 41.443 42.059 0.049 0.000 0.893 286 L HN 0.326 nan 8.230 nan 0.000 0.432 287 H N -0.075 118.953 119.070 -0.071 0.000 2.353 287 H HA -0.199 4.357 4.556 -0.001 0.000 0.300 287 H C 2.255 177.498 175.328 -0.142 0.000 1.090 287 H CA 2.054 58.060 56.048 -0.070 0.000 1.327 287 H CB 0.268 30.018 29.762 -0.020 0.000 1.383 287 H HN 0.362 nan 8.280 nan 0.000 0.508 288 K N 0.728 121.070 120.400 -0.098 0.000 2.057 288 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 288 K C 2.414 178.942 176.600 -0.120 0.000 1.049 288 K CA 1.454 57.643 56.287 -0.164 0.000 0.931 288 K CB 0.040 32.324 32.500 -0.359 0.000 0.714 288 K HN 0.136 nan 8.250 nan 0.000 0.440 289 K N 0.576 120.907 120.400 -0.114 0.000 2.057 289 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 289 K C 2.152 178.683 176.600 -0.116 0.000 1.050 289 K CA 0.982 57.214 56.287 -0.092 0.000 0.935 289 K CB -0.121 32.340 32.500 -0.066 0.000 0.715 289 K HN 0.056 nan 8.250 nan 0.000 0.439 290 L N 1.114 122.241 121.223 -0.160 0.000 1.989 290 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 290 L C 1.859 178.577 176.870 -0.253 0.000 1.071 290 L CA 1.648 56.340 54.840 -0.247 0.000 0.749 290 L CB -0.573 41.276 42.059 -0.349 0.000 0.890 290 L HN 0.157 nan 8.230 nan 0.000 0.431 291 L N -0.798 120.290 121.223 -0.225 0.000 2.141 291 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 291 L C 2.793 179.601 176.870 -0.103 0.000 1.094 291 L CA 1.847 56.593 54.840 -0.158 0.000 0.763 291 L CB -1.177 40.829 42.059 -0.088 0.000 0.908 291 L HN 0.445 nan 8.230 nan 0.000 0.437 292 S N -1.049 114.595 115.700 -0.093 0.000 2.356 292 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 292 S C 2.066 176.617 174.600 -0.082 0.000 1.032 292 S CA 1.478 59.633 58.200 -0.074 0.000 1.005 292 S CB -0.166 62.995 63.200 -0.066 0.000 0.867 292 S HN 0.187 nan 8.310 nan 0.000 0.449 293 V N 2.176 122.038 119.914 -0.086 0.000 2.358 293 V HA -0.106 4.013 4.120 -0.001 0.000 0.246 293 V C 2.847 178.931 176.094 -0.017 0.000 1.047 293 V CA 1.662 63.926 62.300 -0.059 0.000 1.035 293 V CB -1.348 30.457 31.823 -0.030 0.000 0.658 293 V HN 0.607 nan 8.190 nan 0.000 0.452 294 A N -0.596 122.185 122.820 -0.066 0.000 1.908 294 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 294 A C 2.269 179.835 177.584 -0.029 0.000 1.181 294 A CA 2.144 54.148 52.037 -0.057 0.000 0.627 294 A CB -0.522 18.393 19.000 -0.141 0.000 0.818 294 A HN 0.602 nan 8.150 nan 0.000 0.445 295 E N -0.286 119.882 120.200 -0.053 0.000 2.110 295 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 295 E C 1.947 178.505 176.600 -0.070 0.000 0.988 295 E CA 1.152 57.524 56.400 -0.047 0.000 0.804 295 E CB -0.072 29.602 29.700 -0.044 0.000 0.745 295 E HN 0.565 nan 8.360 nan 0.000 0.458 296 K N -0.253 120.070 120.400 -0.128 0.000 2.152 296 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 296 K C 1.607 178.027 176.600 -0.299 0.000 1.048 296 K CA 0.936 57.083 56.287 -0.234 0.000 0.933 296 K CB -0.107 32.185 32.500 -0.345 0.000 0.721 296 K HN 0.332 nan 8.250 nan 0.000 0.447 297 H N -1.248 117.795 119.070 -0.046 0.000 2.526 297 H HA 0.108 4.664 4.556 -0.001 0.000 0.274 297 H C 1.233 176.542 175.328 -0.032 0.000 0.999 297 H CA 0.949 56.974 56.048 -0.039 0.000 1.157 297 H CB 1.041 30.773 29.762 -0.049 0.000 1.407 297 H HN 0.509 nan 8.280 nan 0.000 0.568 298 G N 0.914 109.736 108.800 0.036 0.000 2.229 298 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.189 298 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.189 298 G C 0.210 175.118 174.900 0.013 0.000 1.000 298 G CA -0.215 44.897 45.100 0.020 0.000 0.663 298 G HN 0.256 nan 8.290 nan 0.000 0.493 299 L N 3.985 125.215 121.223 0.011 0.000 2.391 299 L HA 0.499 4.839 4.340 -0.001 0.000 0.249 299 L C 1.450 178.318 176.870 -0.004 0.000 1.308 299 L CA 0.569 55.409 54.840 0.000 0.000 1.209 299 L CB -0.660 41.391 42.059 -0.015 0.000 1.401 299 L HN 0.421 nan 8.230 nan 0.000 0.416 300 T N -1.035 113.521 114.554 0.002 0.000 2.855 300 T HA -0.000 4.349 4.350 -0.001 0.000 0.314 300 T C 1.316 176.023 174.700 0.011 0.000 1.077 300 T CA -0.351 61.751 62.100 0.003 0.000 1.095 300 T CB 0.730 69.602 68.868 0.006 0.000 0.987 300 T HN 0.401 nan 8.240 nan 0.000 0.546 301 L N 1.106 122.338 121.223 0.014 0.000 2.042 301 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 301 L C 2.691 179.580 176.870 0.033 0.000 1.076 301 L CA 2.446 57.301 54.840 0.026 0.000 0.749 301 L CB -1.228 40.849 42.059 0.030 0.000 0.893 301 L HN 1.001 nan 8.230 nan 0.000 0.432 302 E N -0.996 119.221 120.200 0.029 0.000 2.208 302 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 302 E C 2.176 178.799 176.600 0.038 0.000 0.988 302 E CA 0.807 57.228 56.400 0.035 0.000 0.828 302 E CB -0.267 29.451 29.700 0.029 0.000 0.763 302 E HN 0.503 nan 8.360 nan 0.000 0.478 303 R N 0.446 120.964 120.500 0.030 0.000 2.073 303 R HA -0.002 4.337 4.340 -0.001 0.000 0.234 303 R C 2.609 178.928 176.300 0.033 0.000 1.134 303 R CA 1.706 57.824 56.100 0.030 0.000 0.952 303 R CB -0.227 30.086 30.300 0.022 0.000 0.850 303 R HN 0.169 nan 8.270 nan 0.000 0.433 304 R N 0.505 121.025 120.500 0.032 0.000 2.115 304 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 304 R C 2.304 178.634 176.300 0.050 0.000 1.111 304 R CA 0.961 57.083 56.100 0.037 0.000 0.976 304 R CB -0.256 30.064 30.300 0.035 0.000 0.870 304 R HN 0.228 nan 8.270 nan 0.000 0.445 305 L N 0.212 121.469 121.223 0.057 0.000 2.056 305 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 305 L C 2.461 179.385 176.870 0.091 0.000 1.078 305 L CA 1.118 56.001 54.840 0.072 0.000 0.749 305 L CB -0.319 41.782 42.059 0.069 0.000 0.901 305 L HN 0.117 nan 8.230 nan 0.000 0.433 306 E N 0.536 120.791 120.200 0.092 0.000 2.031 306 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 306 E C 2.218 178.848 176.600 0.049 0.000 0.994 306 E CA 1.695 58.173 56.400 0.131 0.000 0.800 306 E CB -0.204 29.559 29.700 0.104 0.000 0.752 306 E HN 0.285 nan 8.360 nan 0.000 0.447 307 M N -0.478 119.130 119.600 0.013 0.000 2.117 307 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 307 M C 1.844 178.122 176.300 -0.035 0.000 1.065 307 M CA 2.005 57.287 55.300 -0.031 0.000 1.114 307 M CB -0.206 32.397 32.600 0.004 0.000 1.361 307 M HN 0.102 nan 8.290 nan 0.000 0.408 308 T N 0.102 114.664 114.554 0.012 0.000 2.708 308 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 308 T C 1.659 176.363 174.700 0.007 0.000 1.037 308 T CA 1.481 63.596 62.100 0.025 0.000 1.146 308 T CB -0.945 67.957 68.868 0.058 0.000 0.865 308 T HN 0.689 nan 8.240 nan 0.000 0.435 309 G N 1.171 109.992 108.800 0.035 0.000 2.446 309 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 309 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 309 G C 1.708 176.530 174.900 -0.131 0.000 1.168 309 G CA 0.949 46.101 45.100 0.088 0.000 0.771 309 G HN 0.420 nan 8.290 nan 0.000 0.551 310 V N 0.561 120.217 119.914 -0.432 0.000 2.233 310 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 310 V C 3.077 179.003 176.094 -0.279 0.000 1.050 310 V CA 2.039 64.007 62.300 -0.554 0.000 1.010 310 V CB -0.805 30.725 31.823 -0.489 0.000 0.637 310 V HN 0.514 nan 8.190 nan 0.000 0.444 311 C N 0.079 119.270 119.300 -0.182 0.000 2.435 311 C HA 0.047 4.507 4.460 -0.001 0.000 0.279 311 C C 3.033 177.973 174.990 -0.083 0.000 1.321 311 C CA 0.439 59.389 59.018 -0.114 0.000 1.752 311 C CB -1.357 26.362 27.740 -0.034 0.000 1.959 311 C HN 0.640 nan 8.230 nan 0.000 0.500 312 A N 1.474 124.256 122.820 -0.063 0.000 1.929 312 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 312 A C 2.307 179.845 177.584 -0.076 0.000 1.176 312 A CA 2.057 54.063 52.037 -0.051 0.000 0.628 312 A CB -0.768 18.228 19.000 -0.007 0.000 0.816 312 A HN 0.678 nan 8.150 nan 0.000 0.444 313 S N -0.285 115.372 115.700 -0.072 0.000 2.383 313 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 313 S C 1.952 176.470 174.600 -0.135 0.000 1.026 313 S CA 1.400 59.557 58.200 -0.071 0.000 0.981 313 S CB -0.569 62.620 63.200 -0.018 0.000 0.818 313 S HN 0.665 nan 8.310 nan 0.000 0.472 314 Q N 0.319 120.021 119.800 -0.164 0.000 2.084 314 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 314 Q C 2.330 178.235 176.000 -0.158 0.000 0.978 314 Q CA 1.683 57.382 55.803 -0.173 0.000 0.844 314 Q CB -0.308 28.332 28.738 -0.164 0.000 0.898 314 Q HN 0.664 nan 8.270 nan 0.000 0.426 315 M N 0.160 119.663 119.600 -0.161 0.000 2.086 315 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 315 M C 2.125 178.252 176.300 -0.288 0.000 1.067 315 M CA 1.739 56.902 55.300 -0.229 0.000 1.116 315 M CB -0.162 32.287 32.600 -0.251 0.000 1.348 315 M HN 0.246 nan 8.290 nan 0.000 0.407 316 A N 0.721 123.400 122.820 -0.234 0.000 1.908 316 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 316 A C 2.000 179.472 177.584 -0.187 0.000 1.181 316 A CA 1.582 53.485 52.037 -0.223 0.000 0.627 316 A CB -1.062 17.863 19.000 -0.125 0.000 0.818 316 A HN 0.608 nan 8.150 nan 0.000 0.445 317 L N -0.787 120.346 121.223 -0.151 0.000 2.083 317 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 317 L C 2.784 179.580 176.870 -0.122 0.000 1.083 317 L CA 1.722 56.490 54.840 -0.120 0.000 0.752 317 L CB -0.801 41.182 42.059 -0.127 0.000 0.899 317 L HN 0.354 nan 8.230 nan 0.000 0.433 318 T N 0.223 114.685 114.554 -0.152 0.000 2.746 318 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 318 T C 1.931 176.531 174.700 -0.167 0.000 1.039 318 T CA 1.225 63.241 62.100 -0.140 0.000 1.142 318 T CB -0.248 68.532 68.868 -0.146 0.000 0.866 318 T HN 0.211 nan 8.240 nan 0.000 0.444 319 L N 0.452 121.507 121.223 -0.279 0.000 2.131 319 L HA 0.003 4.343 4.340 -0.001 0.000 0.210 319 L C 2.255 179.033 176.870 -0.154 0.000 1.092 319 L CA 0.998 55.635 54.840 -0.339 0.000 0.759 319 L CB -0.637 41.000 42.059 -0.703 0.000 0.903 319 L HN 0.255 nan 8.230 nan 0.000 0.435 320 L N -0.753 120.400 121.223 -0.115 0.000 2.465 320 L HA 0.023 4.363 4.340 -0.001 0.000 0.224 320 L C 1.732 178.591 176.870 -0.019 0.000 1.145 320 L CA 0.768 55.582 54.840 -0.043 0.000 0.834 320 L CB -0.389 41.651 42.059 -0.032 0.000 0.944 320 L HN 0.528 nan 8.230 nan 0.000 0.451 321 G N -0.837 107.944 108.800 -0.032 0.000 2.604 321 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.205 321 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.205 321 G C 0.771 175.662 174.900 -0.015 0.000 1.186 321 G CA -0.173 44.920 45.100 -0.011 0.000 0.753 321 G HN 0.744 nan 8.290 nan 0.000 0.526 322 G N 1.768 110.559 108.800 -0.015 0.000 2.460 322 G HA2 0.206 4.166 3.960 -0.001 0.000 0.259 322 G HA3 0.206 4.166 3.960 -0.001 0.000 0.259 322 G C -0.759 174.139 174.900 -0.003 0.000 0.959 322 G CA 0.592 45.684 45.100 -0.013 0.000 1.330 322 G HN 1.169 nan 8.290 nan 0.000 0.451 334 R N 1.734 122.247 120.500 0.021 0.000 2.590 334 R HA 0.345 4.684 4.340 -0.001 0.000 0.274 334 R C -2.075 174.243 176.300 0.031 0.000 1.061 334 R CA -0.704 55.411 56.100 0.025 0.000 1.081 334 R CB 0.047 30.361 30.300 0.024 0.000 0.984 334 R HN 0.451 nan 8.270 nan 0.000 0.448 335 P HA 0.035 nan 4.420 nan 0.000 0.269 335 P C -0.830 176.500 177.300 0.049 0.000 1.215 335 P CA -0.041 63.083 63.100 0.039 0.000 0.780 335 P CB 0.776 32.496 31.700 0.034 0.000 0.898 336 T N 1.329 115.919 114.554 0.060 0.000 2.807 336 T HA 0.407 4.756 4.350 -0.001 0.000 0.279 336 T C -0.352 174.404 174.700 0.093 0.000 0.993 336 T CA -0.419 61.727 62.100 0.076 0.000 0.970 336 T CB 1.023 69.939 68.868 0.082 0.000 0.950 336 T HN 0.095 nan 8.240 nan 0.000 0.441 337 V N 2.597 122.571 119.914 0.101 0.000 2.444 337 V HA 0.723 4.842 4.120 -0.001 0.000 0.294 337 V C 0.002 176.174 176.094 0.130 0.000 1.022 337 V CA -1.021 61.347 62.300 0.114 0.000 0.850 337 V CB 1.553 33.433 31.823 0.095 0.000 0.992 337 V HN 1.076 nan 8.190 nan 0.000 0.426 338 A N 5.977 128.896 122.820 0.164 0.000 2.274 338 A HA 0.777 5.096 4.320 -0.001 0.000 0.309 338 A C -0.863 176.793 177.584 0.119 0.000 1.226 338 A CA -0.383 51.741 52.037 0.145 0.000 0.853 338 A CB 0.662 19.809 19.000 0.244 0.000 1.146 338 A HN 0.614 nan 8.150 nan 0.000 0.518 339 L N 3.658 124.919 121.223 0.062 0.000 2.313 339 L HA 0.526 4.866 4.340 -0.001 0.000 0.283 339 L C -0.825 176.072 176.870 0.046 0.000 1.013 339 L CA -0.475 54.395 54.840 0.050 0.000 0.816 339 L CB 1.152 43.214 42.059 0.005 0.000 1.236 339 L HN 0.661 nan 8.230 nan 0.000 0.419 340 L N 4.933 126.209 121.223 0.089 0.000 2.301 340 L HA 0.459 4.799 4.340 -0.001 0.000 0.278 340 L C -0.696 176.254 176.870 0.133 0.000 1.022 340 L CA -0.348 54.590 54.840 0.164 0.000 0.854 340 L CB 1.302 43.452 42.059 0.151 0.000 1.226 340 L HN 0.507 nan 8.230 nan 0.000 0.429 341 C N 2.219 121.546 119.300 0.045 0.000 2.379 341 C HA 0.759 5.219 4.460 -0.001 0.000 0.323 341 C C 1.069 175.935 174.990 -0.206 0.000 1.262 341 C CA -0.756 58.213 59.018 -0.082 0.000 1.581 341 C CB 1.121 28.744 27.740 -0.194 0.000 2.221 341 C HN 0.919 nan 8.230 nan 0.000 0.497 342 G N 2.486 111.150 108.800 -0.227 0.000 2.528 342 G HA2 0.553 4.513 3.960 -0.001 0.000 0.289 342 G HA3 0.553 4.513 3.960 -0.001 0.000 0.289 342 G C -2.324 171.996 174.900 -0.966 0.000 1.192 342 G CA -0.828 43.990 45.100 -0.470 0.000 0.921 342 G HN 0.563 nan 8.290 nan 0.000 0.512 343 P HA 0.170 nan 4.420 nan 0.000 0.218 343 P C -0.938 176.219 177.300 -0.237 0.000 1.793 343 P CA 0.145 62.831 63.100 -0.689 0.000 0.941 343 P CB -0.426 30.797 31.700 -0.793 0.000 1.919 344 H N -3.596 115.467 119.070 -0.012 0.000 2.928 344 H HA 0.230 4.786 4.556 -0.000 0.000 0.285 344 H C 0.631 175.987 175.328 0.047 0.000 1.438 344 H CA -0.955 55.124 56.048 0.052 0.000 1.176 344 H CB -0.052 29.757 29.762 0.078 0.000 1.864 344 H HN -0.268 nan 8.280 nan 0.000 0.567 345 V N 0.199 120.288 119.914 0.291 0.000 2.407 345 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 345 V C 1.725 177.945 176.094 0.210 0.000 1.055 345 V CA 2.225 64.638 62.300 0.187 0.000 1.049 345 V CB -0.736 31.167 31.823 0.133 0.000 0.662 345 V HN 0.657 nan 8.190 nan 0.000 0.455 346 K N 0.844 121.433 120.400 0.314 0.000 2.097 346 K HA 0.003 4.323 4.320 -0.001 0.000 0.206 346 K C 2.076 178.830 176.600 0.256 0.000 1.049 346 K CA 1.430 57.875 56.287 0.263 0.000 0.933 346 K CB -1.325 31.281 32.500 0.176 0.000 0.717 346 K HN 0.562 nan 8.250 nan 0.000 0.442 347 G N 0.230 109.192 108.800 0.270 0.000 2.422 347 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 347 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 347 G C 1.631 176.515 174.900 -0.027 0.000 1.146 347 G CA 0.996 46.085 45.100 -0.018 0.000 0.769 347 G HN 0.369 nan 8.290 nan 0.000 0.547 348 A N 0.492 123.322 122.820 0.018 0.000 1.940 348 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 348 A C 2.321 179.928 177.584 0.039 0.000 1.176 348 A CA 1.961 54.009 52.037 0.018 0.000 0.631 348 A CB -0.425 18.603 19.000 0.047 0.000 0.814 348 A HN 0.463 nan 8.150 nan 0.000 0.446 349 Q N -0.780 119.061 119.800 0.069 0.000 2.084 349 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 349 Q C 2.237 178.275 176.000 0.063 0.000 0.978 349 Q CA 1.214 57.062 55.803 0.075 0.000 0.844 349 Q CB -0.473 28.319 28.738 0.090 0.000 0.898 349 Q HN 0.694 nan 8.270 nan 0.000 0.426 350 G N 1.168 109.996 108.800 0.047 0.000 2.446 350 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 350 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 350 G C 1.411 176.302 174.900 -0.015 0.000 1.168 350 G CA 0.845 45.958 45.100 0.022 0.000 0.771 350 G HN 0.243 nan 8.290 nan 0.000 0.551 351 I N 0.738 121.267 120.570 -0.067 0.000 2.226 351 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 351 I C 3.011 179.137 176.117 0.016 0.000 1.100 351 I CA 1.303 62.524 61.300 -0.131 0.000 1.374 351 I CB -0.346 37.545 38.000 -0.181 0.000 1.057 351 I HN 0.278 nan 8.210 nan 0.000 0.413 352 S N 0.129 115.866 115.700 0.061 0.000 2.359 352 S HA -0.301 4.169 4.470 -0.001 0.000 0.224 352 S C 2.353 177.086 174.600 0.222 0.000 1.035 352 S CA 1.951 60.231 58.200 0.133 0.000 1.018 352 S CB -0.651 62.639 63.200 0.150 0.000 0.876 352 S HN 0.635 nan 8.310 nan 0.000 0.448 353 C N 1.282 120.684 119.300 0.170 0.000 2.413 353 C HA 0.009 4.469 4.460 -0.001 0.000 0.276 353 C C 2.849 177.945 174.990 0.177 0.000 1.236 353 C CA 1.258 60.375 59.018 0.164 0.000 1.735 353 C CB -1.891 25.903 27.740 0.090 0.000 2.031 353 C HN 0.734 nan 8.230 nan 0.000 0.474 354 G N -0.075 108.820 108.800 0.158 0.000 2.440 354 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 354 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 354 G C 1.765 176.875 174.900 0.349 0.000 1.154 354 G CA 0.994 46.243 45.100 0.247 0.000 0.767 354 G HN 0.746 nan 8.290 nan 0.000 0.552 355 R N -0.401 120.300 120.500 0.335 0.000 2.080 355 R HA -0.155 4.185 4.340 -0.001 0.000 0.236 355 R C 2.372 178.666 176.300 -0.010 0.000 1.137 355 R CA 1.728 57.903 56.100 0.126 0.000 0.943 355 R CB -0.628 29.672 30.300 -0.000 0.000 0.846 355 R HN 0.437 nan 8.270 nan 0.000 0.431 356 H N 0.514 119.654 119.070 0.117 0.000 2.387 356 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 356 H C 2.253 177.679 175.328 0.164 0.000 1.099 356 H CA 1.770 57.892 56.048 0.123 0.000 1.315 356 H CB -0.129 29.678 29.762 0.075 0.000 1.380 356 H HN 0.281 nan 8.280 nan 0.000 0.513 357 L N 0.102 121.455 121.223 0.217 0.000 2.027 357 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 357 L C 2.924 179.873 176.870 0.132 0.000 1.074 357 L CA 0.932 55.866 54.840 0.157 0.000 0.745 357 L CB -0.484 41.645 42.059 0.117 0.000 0.898 357 L HN 0.201 nan 8.230 nan 0.000 0.433 358 A N 0.105 122.974 122.820 0.081 0.000 1.972 358 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 358 A C 1.962 179.528 177.584 -0.030 0.000 1.169 358 A CA 1.801 53.832 52.037 -0.010 0.000 0.635 358 A CB -0.567 18.349 19.000 -0.139 0.000 0.810 358 A HN 0.440 nan 8.150 nan 0.000 0.446 359 N N -0.168 118.525 118.700 -0.011 0.000 2.364 359 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 359 N C 0.624 176.028 175.510 -0.177 0.000 1.022 359 N CA 0.958 53.960 53.050 -0.079 0.000 0.883 359 N CB -0.358 38.103 38.487 -0.043 0.000 0.965 359 N HN 0.628 nan 8.380 nan 0.000 0.438 360 H N 0.443 119.513 119.070 0.000 0.000 2.503 360 H HA 0.099 4.655 4.556 -0.001 0.000 0.296 360 H C -0.301 175.026 175.328 -0.003 0.000 1.097 360 H CA -0.168 55.882 56.048 0.002 0.000 1.055 360 H CB 0.376 30.145 29.762 0.011 0.000 1.580 360 H HN 0.021 nan 8.280 nan 0.000 0.546 361 D N -0.009 120.412 120.400 0.035 0.000 3.079 361 D HA -0.154 4.486 4.640 -0.001 0.000 0.214 361 D C 0.247 176.567 176.300 0.034 0.000 1.145 361 D CA 0.434 54.445 54.000 0.018 0.000 0.958 361 D CB -1.437 39.369 40.800 0.010 0.000 1.117 361 D HN 0.163 nan 8.370 nan 0.000 0.416 362 V N 0.898 120.844 119.914 0.054 0.000 2.686 362 V HA 0.021 4.141 4.120 -0.001 0.000 0.295 362 V C 1.173 177.293 176.094 0.044 0.000 1.055 362 V CA -0.003 62.328 62.300 0.052 0.000 1.050 362 V CB 1.409 33.271 31.823 0.065 0.000 0.984 362 V HN 0.010 nan 8.190 nan 0.000 0.482 363 Q N 2.803 122.630 119.800 0.046 0.000 2.324 363 Q HA 0.307 4.647 4.340 -0.001 0.000 0.257 363 Q C -0.899 175.145 176.000 0.074 0.000 1.080 363 Q CA -0.139 55.693 55.803 0.048 0.000 0.907 363 Q CB 1.201 29.968 28.738 0.048 0.000 1.274 363 Q HN 0.579 nan 8.270 nan 0.000 0.434 364 V N 5.382 125.348 119.914 0.086 0.000 2.384 364 V HA 0.393 4.513 4.120 -0.001 0.000 0.287 364 V C -0.359 175.845 176.094 0.183 0.000 1.020 364 V CA -0.662 61.727 62.300 0.149 0.000 0.850 364 V CB 1.280 33.231 31.823 0.213 0.000 0.987 364 V HN 0.558 nan 8.190 nan 0.000 0.436 365 I N 6.161 126.822 120.570 0.152 0.000 2.382 365 I HA 0.462 4.631 4.170 -0.001 0.000 0.286 365 I C -0.532 175.632 176.117 0.078 0.000 1.002 365 I CA -0.386 60.989 61.300 0.125 0.000 1.135 365 I CB 1.641 39.683 38.000 0.070 0.000 1.288 365 I HN 0.477 nan 8.210 nan 0.000 0.448 366 L N 7.299 128.550 121.223 0.048 0.000 2.280 366 L HA 0.572 4.911 4.340 -0.001 0.000 0.287 366 L C -1.058 175.752 176.870 -0.099 0.000 1.023 366 L CA -0.219 54.549 54.840 -0.119 0.000 0.819 366 L CB 0.755 42.518 42.059 -0.493 0.000 1.212 366 L HN 0.467 nan 8.230 nan 0.000 0.420 367 F N 6.541 126.359 119.950 -0.220 0.000 2.420 367 F HA 0.637 5.164 4.527 -0.001 0.000 0.352 367 F C -1.185 174.465 175.800 -0.249 0.000 1.108 367 F CA -0.443 57.417 58.000 -0.233 0.000 1.162 367 F CB 1.201 40.043 39.000 -0.264 0.000 1.118 367 F HN 0.556 nan 8.300 nan 0.000 0.510 368 L N 9.456 129.986 121.223 -1.154 0.000 2.470 368 L HA 0.615 4.955 4.340 -0.001 0.000 0.268 368 L C -2.593 173.416 176.870 -1.435 0.000 0.964 368 L CA -2.118 52.006 54.840 -1.194 0.000 0.839 368 L CB 1.973 43.617 42.059 -0.692 0.000 1.276 368 L HN 0.408 nan 8.230 nan 0.000 0.403 369 P HA 0.040 nan 4.420 nan 0.000 0.271 369 P C -0.972 175.863 177.300 -0.774 0.000 1.218 369 P CA -0.149 62.239 63.100 -1.187 0.000 0.780 369 P CB 0.622 31.253 31.700 -1.781 0.000 0.901 370 N N 2.597 121.079 118.700 -0.363 0.000 2.411 370 N HA 0.150 4.889 4.740 -0.001 0.000 0.259 370 N C -0.606 174.965 175.510 0.101 0.000 1.103 370 N CA -0.129 52.901 53.050 -0.034 0.000 0.954 370 N CB -0.160 38.314 38.487 -0.022 0.000 1.085 370 N HN 0.354 nan 8.380 nan 0.000 0.485 371 F N 0.061 119.876 119.950 -0.226 0.000 2.546 371 F HA 0.358 4.885 4.527 -0.001 0.000 0.320 371 F C 1.684 177.420 175.800 -0.106 0.000 1.076 371 F CA -1.331 56.569 58.000 -0.166 0.000 0.928 371 F CB 0.622 39.510 39.000 -0.188 0.000 1.189 371 F HN 0.061 nan 8.300 nan 0.000 0.465 372 V N -0.817 119.085 119.914 -0.020 0.000 2.343 372 V HA -0.084 4.036 4.120 -0.001 0.000 0.247 372 V C 0.660 176.618 176.094 -0.228 0.000 1.051 372 V CA 1.252 63.487 62.300 -0.109 0.000 1.036 372 V CB -0.609 31.188 31.823 -0.042 0.000 0.654 372 V HN 0.822 nan 8.190 nan 0.000 0.451 373 K N 0.603 120.860 120.400 -0.238 0.000 2.274 373 K HA 0.450 4.769 4.320 -0.001 0.000 0.262 373 K C -0.855 175.435 176.600 -0.516 0.000 0.961 373 K CA -0.732 55.393 56.287 -0.270 0.000 0.833 373 K CB 1.322 33.765 32.500 -0.095 0.000 1.102 373 K HN 0.268 nan 8.250 nan 0.000 0.436 374 M N 4.857 124.135 119.600 -0.537 0.000 2.180 374 M HA 0.208 4.687 4.480 -0.001 0.000 0.350 374 M C -0.566 175.659 176.300 -0.124 0.000 1.125 374 M CA -1.079 53.908 55.300 -0.521 0.000 1.031 374 M CB 1.167 33.493 32.600 -0.457 0.000 1.623 374 M HN 0.505 nan 8.290 nan 0.000 0.451 375 L N 2.846 124.101 121.223 0.053 0.000 2.397 375 L HA 0.068 4.408 4.340 -0.001 0.000 0.271 375 L C 1.549 178.440 176.870 0.036 0.000 1.148 375 L CA 0.783 55.662 54.840 0.065 0.000 0.825 375 L CB 0.433 42.565 42.059 0.121 0.000 1.117 375 L HN 0.729 nan 8.230 nan 0.000 0.456 376 E N 1.003 121.215 120.200 0.021 0.000 2.086 376 E HA -0.299 4.050 4.350 -0.001 0.000 0.200 376 E C 1.852 178.466 176.600 0.023 0.000 1.012 376 E CA 1.940 58.347 56.400 0.012 0.000 0.812 376 E CB 0.165 29.872 29.700 0.012 0.000 0.743 376 E HN 0.878 nan 8.360 nan 0.000 0.453 377 S N 0.334 116.056 115.700 0.038 0.000 2.368 377 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 377 S C 2.070 176.692 174.600 0.037 0.000 1.030 377 S CA 1.166 59.390 58.200 0.041 0.000 0.999 377 S CB -0.382 62.850 63.200 0.053 0.000 0.844 377 S HN 0.272 nan 8.310 nan 0.000 0.459 378 I N 2.560 123.158 120.570 0.047 0.000 2.179 378 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 378 I C 2.696 178.832 176.117 0.032 0.000 1.088 378 I CA 1.681 63.006 61.300 0.042 0.000 1.357 378 I CB -2.160 35.904 38.000 0.107 0.000 1.051 378 I HN 0.370 nan 8.210 nan 0.000 0.409 379 T N 1.699 116.268 114.554 0.025 0.000 2.665 379 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 379 T C 1.707 176.412 174.700 0.008 0.000 1.035 379 T CA 1.721 63.822 62.100 0.002 0.000 1.151 379 T CB -0.290 68.567 68.868 -0.019 0.000 0.862 379 T HN 0.286 nan 8.240 nan 0.000 0.438 380 N N 0.759 119.467 118.700 0.013 0.000 2.106 380 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 380 N C 1.993 177.518 175.510 0.025 0.000 1.029 380 N CA 0.833 53.893 53.050 0.016 0.000 0.848 380 N CB -0.321 38.177 38.487 0.018 0.000 1.007 380 N HN 0.349 nan 8.380 nan 0.000 0.423 381 E N 0.970 121.186 120.200 0.026 0.000 2.077 381 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 381 E C 2.243 178.877 176.600 0.056 0.000 0.989 381 E CA 0.390 56.810 56.400 0.034 0.000 0.800 381 E CB -0.368 29.342 29.700 0.016 0.000 0.746 381 E HN 0.364 nan 8.360 nan 0.000 0.452 382 L N 0.745 121.989 121.223 0.034 0.000 2.046 382 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 382 L C 2.692 179.622 176.870 0.099 0.000 1.077 382 L CA 1.237 56.114 54.840 0.062 0.000 0.747 382 L CB -0.449 41.620 42.059 0.017 0.000 0.896 382 L HN 0.121 nan 8.230 nan 0.000 0.432 383 S N 0.070 115.801 115.700 0.052 0.000 2.370 383 S HA -0.179 4.291 4.470 -0.001 0.000 0.226 383 S C 1.988 176.609 174.600 0.035 0.000 1.033 383 S CA 1.235 59.456 58.200 0.035 0.000 1.011 383 S CB -0.148 63.060 63.200 0.014 0.000 0.852 383 S HN 0.330 nan 8.310 nan 0.000 0.457 384 L N -0.461 120.788 121.223 0.042 0.000 2.109 384 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 384 L C 2.285 179.174 176.870 0.032 0.000 1.086 384 L CA 1.337 56.189 54.840 0.020 0.000 0.760 384 L CB -0.495 41.567 42.059 0.005 0.000 0.910 384 L HN 0.395 nan 8.230 nan 0.000 0.437 385 F N 0.389 120.306 119.950 -0.056 0.000 2.171 385 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 385 F C 2.563 178.336 175.800 -0.044 0.000 1.090 385 F CA 1.486 59.454 58.000 -0.054 0.000 1.293 385 F CB -0.073 38.899 39.000 -0.046 0.000 1.013 385 F HN -0.068 nan 8.300 nan 0.000 0.486 386 S N -0.258 115.497 115.700 0.090 0.000 2.442 386 S HA -0.139 4.331 4.470 -0.001 0.000 0.236 386 S C 1.665 176.217 174.600 -0.080 0.000 1.007 386 S CA 0.848 59.056 58.200 0.012 0.000 0.965 386 S CB -0.239 62.987 63.200 0.043 0.000 0.773 386 S HN 0.230 nan 8.310 nan 0.000 0.504 387 K N 1.766 122.108 120.400 -0.097 0.000 2.404 387 K HA 0.128 4.447 4.320 -0.001 0.000 0.194 387 K C 1.062 177.571 176.600 -0.151 0.000 1.023 387 K CA 0.166 56.392 56.287 -0.102 0.000 1.094 387 K CB -0.082 32.376 32.500 -0.070 0.000 0.841 387 K HN 0.592 nan 8.250 nan 0.000 0.523 388 T N -1.222 113.182 114.554 -0.250 0.000 2.884 388 T HA 0.105 4.454 4.350 -0.001 0.000 0.277 388 T C 1.109 175.642 174.700 -0.279 0.000 0.976 388 T CA -0.615 61.311 62.100 -0.289 0.000 0.956 388 T CB 1.160 69.778 68.868 -0.417 0.000 1.113 388 T HN 0.044 nan 8.240 nan 0.000 0.554 389 Q N 0.025 119.684 119.800 -0.235 0.000 2.403 389 Q HA 0.199 4.539 4.340 -0.001 0.000 0.203 389 Q C 0.803 176.687 176.000 -0.193 0.000 0.932 389 Q CA -0.046 55.654 55.803 -0.172 0.000 0.945 389 Q CB -0.787 27.886 28.738 -0.108 0.000 1.045 389 Q HN 0.779 nan 8.270 nan 0.000 0.511 390 G N 1.235 109.815 108.800 -0.366 0.000 2.527 390 G HA2 0.156 4.116 3.960 -0.001 0.000 0.248 390 G HA3 0.156 4.116 3.960 -0.001 0.000 0.248 390 G C -1.096 173.722 174.900 -0.138 0.000 1.231 390 G CA -0.411 44.494 45.100 -0.325 0.000 0.838 390 G HN 0.314 nan 8.290 nan 0.000 0.570 391 Q N 0.100 119.982 119.800 0.137 0.000 2.307 391 Q HA 0.265 4.604 4.340 -0.001 0.000 0.262 391 Q C -0.408 175.767 176.000 0.293 0.000 0.961 391 Q CA -0.522 55.383 55.803 0.169 0.000 0.882 391 Q CB 1.110 29.904 28.738 0.094 0.000 1.264 391 Q HN 0.633 nan 8.270 nan 0.000 0.446 392 Q N 3.313 123.267 119.800 0.257 0.000 2.257 392 Q HA 0.504 4.844 4.340 -0.001 0.000 0.255 392 Q C -1.206 174.814 176.000 0.034 0.000 0.920 392 Q CA -0.614 55.260 55.803 0.120 0.000 0.927 392 Q CB 1.511 30.311 28.738 0.103 0.000 1.229 392 Q HN 0.577 nan 8.270 nan 0.000 0.433 393 V N 0.815 120.722 119.914 -0.012 0.000 2.823 393 V HA 0.570 4.690 4.120 -0.001 0.000 0.312 393 V C 0.151 176.219 176.094 -0.044 0.000 1.072 393 V CA -0.142 62.161 62.300 0.005 0.000 0.937 393 V CB 1.761 33.610 31.823 0.044 0.000 1.013 393 V HN 0.845 nan 8.190 nan 0.000 0.430 394 S N 0.964 116.650 115.700 -0.023 0.000 2.539 394 S HA 0.306 4.775 4.470 -0.001 0.000 0.221 394 S C 0.675 175.385 174.600 0.184 0.000 0.987 394 S CA 0.367 58.521 58.200 -0.076 0.000 0.929 394 S CB 0.046 63.187 63.200 -0.100 0.000 0.832 394 S HN 1.318 nan 8.310 nan 0.000 0.492 395 S N 0.450 116.276 115.700 0.210 0.000 2.500 395 S HA 0.602 5.072 4.470 -0.001 0.000 0.301 395 S C 0.536 175.153 174.600 0.029 0.000 1.092 395 S CA -0.835 57.465 58.200 0.167 0.000 1.030 395 S CB 0.996 64.240 63.200 0.073 0.000 1.031 395 S HN 0.325 nan 8.310 nan 0.000 0.483 396 L N 4.106 125.213 121.223 -0.194 0.000 2.275 396 L HA 0.033 4.372 4.340 -0.001 0.000 0.215 396 L C 2.257 178.968 176.870 -0.265 0.000 1.119 396 L CA 0.720 55.265 54.840 -0.492 0.000 0.790 396 L CB -0.221 41.487 42.059 -0.585 0.000 0.919 396 L HN 0.585 nan 8.230 nan 0.000 0.443 397 K N -0.124 120.228 120.400 -0.081 0.000 2.280 397 K HA -0.120 4.200 4.320 -0.001 0.000 0.202 397 K C 0.941 177.544 176.600 0.006 0.000 1.047 397 K CA 0.938 57.227 56.287 0.003 0.000 0.942 397 K CB -0.188 32.327 32.500 0.026 0.000 0.739 397 K HN 0.332 nan 8.250 nan 0.000 0.457 398 D N 0.526 120.912 120.400 -0.024 0.000 2.340 398 D HA 0.071 4.710 4.640 -0.001 0.000 0.220 398 D C 0.705 176.989 176.300 -0.028 0.000 1.039 398 D CA 0.139 54.135 54.000 -0.006 0.000 0.866 398 D CB 0.240 41.046 40.800 0.009 0.000 0.913 398 D HN 0.091 nan 8.370 nan 0.000 0.523 399 L N 1.241 122.395 121.223 -0.115 0.000 2.453 399 L HA 0.238 4.577 4.340 -0.001 0.000 0.261 399 L C -1.892 175.052 176.870 0.123 0.000 1.179 399 L CA -1.725 53.036 54.840 -0.131 0.000 0.813 399 L CB 0.035 41.689 42.059 -0.676 0.000 1.110 399 L HN -0.265 nan 8.230 nan 0.000 0.466 400 P HA 0.021 nan 4.420 nan 0.000 0.267 400 P C 0.063 177.544 177.300 0.300 0.000 1.200 400 P CA 0.071 63.314 63.100 0.239 0.000 0.772 400 P CB 0.494 32.329 31.700 0.225 0.000 0.855 401 T N -1.434 113.223 114.554 0.173 0.000 3.065 401 T HA 0.051 4.401 4.350 -0.001 0.000 0.252 401 T C 0.862 175.589 174.700 0.045 0.000 1.099 401 T CA 0.270 62.443 62.100 0.120 0.000 1.063 401 T CB -0.108 68.811 68.868 0.084 0.000 0.948 401 T HN 0.565 nan 8.240 nan 0.000 0.506 402 S N 1.372 117.102 115.700 0.049 0.000 2.690 402 S HA 0.614 5.083 4.470 -0.001 0.000 0.291 402 S C -3.133 171.467 174.600 0.001 0.000 1.138 402 S CA -1.856 56.351 58.200 0.012 0.000 1.013 402 S CB 1.129 64.342 63.200 0.022 0.000 1.053 402 S HN -0.131 nan 8.310 nan 0.000 0.539 403 P HA 0.194 nan 4.420 nan 0.000 0.266 403 P C 0.049 177.361 177.300 0.020 0.000 1.195 403 P CA -0.441 62.637 63.100 -0.037 0.000 0.768 403 P CB 0.322 32.000 31.700 -0.038 0.000 0.838 404 V N 0.088 120.029 119.914 0.045 0.000 3.463 404 V HA 0.346 4.466 4.120 -0.001 0.000 0.302 404 V C 0.928 177.066 176.094 0.074 0.000 1.097 404 V CA -0.111 62.242 62.300 0.088 0.000 1.003 404 V CB 0.836 32.751 31.823 0.154 0.000 1.229 404 V HN 0.346 nan 8.190 nan 0.000 0.444 405 D N -0.447 120.003 120.400 0.083 0.000 2.183 405 D HA 0.171 4.810 4.640 -0.001 0.000 0.205 405 D C 0.080 176.443 176.300 0.105 0.000 0.962 405 D CA 1.400 55.448 54.000 0.080 0.000 0.849 405 D CB 0.665 41.504 40.800 0.065 0.000 0.978 405 D HN 0.379 nan 8.370 nan 0.000 0.488 406 L N 0.459 121.752 121.223 0.117 0.000 2.526 406 L HA 0.288 4.628 4.340 -0.001 0.000 0.263 406 L C -1.530 175.437 176.870 0.161 0.000 0.943 406 L CA -0.654 54.273 54.840 0.144 0.000 0.859 406 L CB 2.424 44.544 42.059 0.102 0.000 1.313 406 L HN -0.365 nan 8.230 nan 0.000 0.406 407 V N 5.929 125.953 119.914 0.184 0.000 2.398 407 V HA 0.510 4.630 4.120 -0.001 0.000 0.286 407 V C 0.002 176.204 176.094 0.180 0.000 1.026 407 V CA -0.327 62.097 62.300 0.206 0.000 0.868 407 V CB 1.572 33.530 31.823 0.225 0.000 0.982 407 V HN 0.574 nan 8.190 nan 0.000 0.443 408 I N 4.557 125.220 120.570 0.154 0.000 2.330 408 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 408 I C -0.131 176.060 176.117 0.124 0.000 1.001 408 I CA -0.409 60.967 61.300 0.127 0.000 1.193 408 I CB 1.448 39.503 38.000 0.092 0.000 1.345 408 I HN 0.560 nan 8.210 nan 0.000 0.461 409 N N 6.148 124.924 118.700 0.127 0.000 2.439 409 N HA 0.272 5.012 4.740 -0.001 0.000 0.249 409 N C -0.722 174.861 175.510 0.122 0.000 1.003 409 N CA -0.379 52.743 53.050 0.121 0.000 0.942 409 N CB 0.862 39.416 38.487 0.112 0.000 1.115 409 N HN 0.571 nan 8.380 nan 0.000 0.505 410 C N 4.340 123.719 119.300 0.131 0.000 2.751 410 C HA 0.297 4.756 4.460 -0.001 0.000 0.248 410 C C 1.811 176.948 174.990 0.246 0.000 1.710 410 C CA -0.479 58.636 59.018 0.162 0.000 1.676 410 C CB -1.524 26.288 27.740 0.120 0.000 3.106 410 C HN 0.770 nan 8.230 nan 0.000 0.502 411 L N 0.228 121.599 121.223 0.247 0.000 2.095 411 L HA 0.048 4.387 4.340 -0.001 0.000 0.204 411 L C 0.904 178.131 176.870 0.595 0.000 1.080 411 L CA 1.472 56.518 54.840 0.344 0.000 0.759 411 L CB -0.047 42.085 42.059 0.122 0.000 0.914 411 L HN 0.361 nan 8.230 nan 0.000 0.439 412 D N -1.579 119.068 120.400 0.410 0.000 2.225 412 D HA 0.266 4.906 4.640 -0.001 0.000 0.249 412 D C -1.096 175.130 176.300 -0.124 0.000 1.052 412 D CA -0.219 53.942 54.000 0.269 0.000 0.909 412 D CB 1.719 42.631 40.800 0.187 0.000 1.186 412 D HN -0.030 nan 8.370 nan 0.000 0.431 413 C N 5.038 124.116 119.300 -0.369 0.000 2.481 413 C HA 0.477 4.937 4.460 -0.001 0.000 0.324 413 C C -1.608 173.244 174.990 -0.230 0.000 1.170 413 C CA -1.829 56.904 59.018 -0.474 0.000 1.361 413 C CB 1.346 28.533 27.740 -0.920 0.000 1.977 413 C HN 0.561 nan 8.230 nan 0.000 0.459 414 P HA -0.144 nan 4.420 nan 0.000 0.217 414 P C 0.771 177.954 177.300 -0.195 0.000 1.148 414 P CA 1.694 64.631 63.100 -0.271 0.000 0.828 414 P CB 0.177 31.564 31.700 -0.523 0.000 0.783 415 E N -0.839 119.315 120.200 -0.077 0.000 2.489 415 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 415 E C 0.295 176.911 176.600 0.027 0.000 1.057 415 E CA 0.143 56.547 56.400 0.007 0.000 0.866 415 E CB -0.191 29.555 29.700 0.078 0.000 0.916 415 E HN 0.385 nan 8.360 nan 0.000 0.500 416 N N 1.216 119.911 118.700 -0.008 0.000 2.644 416 N HA 0.018 4.757 4.740 -0.001 0.000 0.313 416 N C 0.733 176.236 175.510 -0.012 0.000 1.863 416 N CA 0.052 53.135 53.050 0.054 0.000 0.918 416 N CB 1.625 40.180 38.487 0.113 0.000 1.320 416 N HN -0.051 nan 8.380 nan 0.000 0.490 417 V N -0.079 119.786 119.914 -0.082 0.000 2.407 417 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 417 V C 1.356 177.261 176.094 -0.316 0.000 1.055 417 V CA 1.733 63.878 62.300 -0.258 0.000 1.049 417 V CB -0.436 31.159 31.823 -0.380 0.000 0.662 417 V HN 0.249 nan 8.190 nan 0.000 0.455 418 F N -0.797 119.097 119.950 -0.092 0.000 2.604 418 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 418 F C 1.895 177.630 175.800 -0.109 0.000 1.131 418 F CA 0.867 58.815 58.000 -0.086 0.000 1.457 418 F CB -0.445 38.535 39.000 -0.034 0.000 1.095 418 F HN 0.172 nan 8.300 nan 0.000 0.574 419 L N 0.234 121.473 121.223 0.026 0.000 2.079 419 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 419 L C 2.342 178.938 176.870 -0.458 0.000 1.081 419 L CA 1.658 56.473 54.840 -0.043 0.000 0.752 419 L CB -0.503 41.600 42.059 0.073 0.000 0.896 419 L HN 0.019 nan 8.230 nan 0.000 0.433 420 R N -0.636 119.445 120.500 -0.699 0.000 2.152 420 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 420 R C 1.312 177.316 176.300 -0.493 0.000 1.117 420 R CA 1.281 56.730 56.100 -1.083 0.000 0.981 420 R CB -0.396 29.457 30.300 -0.745 0.000 0.870 420 R HN 0.406 nan 8.270 nan 0.000 0.451 421 D N 0.618 120.859 120.400 -0.265 0.000 2.347 421 D HA -0.037 4.603 4.640 -0.001 0.000 0.213 421 D C 0.257 176.508 176.300 -0.081 0.000 0.985 421 D CA 0.669 54.600 54.000 -0.114 0.000 0.879 421 D CB 0.086 40.873 40.800 -0.023 0.000 0.919 421 D HN 0.293 nan 8.370 nan 0.000 0.526 422 Q N 0.681 120.397 119.800 -0.141 0.000 2.327 422 Q HA 0.122 4.461 4.340 -0.001 0.000 0.254 422 Q C -1.629 174.289 176.000 -0.137 0.000 0.952 422 Q CA -1.565 54.184 55.803 -0.091 0.000 0.884 422 Q CB 1.061 29.790 28.738 -0.015 0.000 1.224 422 Q HN -0.081 nan 8.270 nan 0.000 0.422 423 P HA -0.237 nan 4.420 nan 0.000 0.216 423 P C 1.081 178.420 177.300 0.065 0.000 1.153 423 P CA 1.516 64.647 63.100 0.053 0.000 0.858 423 P CB -0.204 31.567 31.700 0.118 0.000 0.789 424 W N -1.007 120.374 121.300 0.135 0.000 2.363 424 W HA -0.208 4.452 4.660 -0.000 0.000 0.296 424 W C 1.948 178.560 176.519 0.155 0.000 1.212 424 W CA 0.614 58.050 57.345 0.153 0.000 1.260 424 W CB -1.926 27.665 29.460 0.218 0.000 1.131 424 W HN 0.029 nan 8.180 nan 0.000 0.530 425 Y N 2.684 122.324 120.300 -1.099 0.000 2.114 425 Y HA -0.206 4.344 4.550 -0.001 0.000 0.284 425 Y C 2.757 178.432 175.900 -0.375 0.000 1.143 425 Y CA 3.232 60.719 58.100 -1.022 0.000 1.135 425 Y CB -0.514 37.232 38.460 -1.190 0.000 0.980 425 Y HN -0.173 nan 8.280 nan 0.000 0.499 426 K N -0.067 120.292 120.400 -0.069 0.000 2.063 426 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 426 K C 2.298 178.862 176.600 -0.059 0.000 1.048 426 K CA 1.276 57.550 56.287 -0.023 0.000 0.928 426 K CB -0.435 32.067 32.500 0.004 0.000 0.713 426 K HN 0.407 nan 8.250 nan 0.000 0.442 427 A N 1.568 124.361 122.820 -0.045 0.000 1.930 427 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 427 A C 2.400 179.954 177.584 -0.050 0.000 1.175 427 A CA 1.709 53.734 52.037 -0.020 0.000 0.627 427 A CB -0.654 18.355 19.000 0.015 0.000 0.815 427 A HN 0.330 nan 8.150 nan 0.000 0.443 428 A N -0.547 122.192 122.820 -0.136 0.000 1.898 428 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 428 A C 2.226 179.761 177.584 -0.081 0.000 1.181 428 A CA 1.699 53.625 52.037 -0.186 0.000 0.620 428 A CB -0.914 17.969 19.000 -0.194 0.000 0.819 428 A HN 0.356 nan 8.150 nan 0.000 0.442 429 V N -0.054 119.753 119.914 -0.178 0.000 2.287 429 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 429 V C 3.084 179.160 176.094 -0.031 0.000 1.053 429 V CA 2.061 64.288 62.300 -0.122 0.000 1.027 429 V CB -1.267 30.464 31.823 -0.154 0.000 0.646 429 V HN 0.622 nan 8.190 nan 0.000 0.447 430 A N -1.122 121.687 122.820 -0.018 0.000 1.883 430 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 430 A C 1.971 179.563 177.584 0.014 0.000 1.186 430 A CA 2.127 54.162 52.037 -0.003 0.000 0.624 430 A CB -1.009 17.994 19.000 0.005 0.000 0.822 430 A HN 0.735 nan 8.150 nan 0.000 0.444 431 W N 0.544 121.778 121.300 -0.111 0.000 2.335 431 W HA -0.175 4.484 4.660 -0.001 0.000 0.311 431 W C 2.522 178.991 176.519 -0.084 0.000 1.213 431 W CA 2.562 59.843 57.345 -0.106 0.000 1.274 431 W CB -0.224 29.142 29.460 -0.157 0.000 1.148 431 W HN 0.378 nan 8.180 nan 0.000 0.498 432 A N 0.672 123.607 122.820 0.192 0.000 1.883 432 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 432 A C 1.810 179.303 177.584 -0.152 0.000 1.186 432 A CA 2.098 54.162 52.037 0.045 0.000 0.624 432 A CB -1.185 17.892 19.000 0.128 0.000 0.822 432 A HN 0.448 nan 8.150 nan 0.000 0.444 433 N N -0.009 118.628 118.700 -0.105 0.000 2.453 433 N HA -0.147 4.593 4.740 -0.001 0.000 0.183 433 N C 1.840 177.250 175.510 -0.168 0.000 1.041 433 N CA 1.496 54.479 53.050 -0.112 0.000 0.900 433 N CB -0.298 38.150 38.487 -0.065 0.000 0.961 433 N HN 0.915 nan 8.380 nan 0.000 0.443 434 Q N -0.488 119.161 119.800 -0.252 0.000 2.391 434 Q HA 0.097 4.437 4.340 -0.001 0.000 0.211 434 Q C 1.417 177.190 176.000 -0.378 0.000 0.908 434 Q CA 0.407 56.047 55.803 -0.272 0.000 0.920 434 Q CB -0.172 28.425 28.738 -0.234 0.000 1.056 434 Q HN 0.158 nan 8.270 nan 0.000 0.523 435 N N 1.313 119.649 118.700 -0.606 0.000 2.309 435 N HA -0.118 4.621 4.740 -0.001 0.000 0.182 435 N C -0.038 175.277 175.510 -0.325 0.000 1.018 435 N CA 0.281 52.954 53.050 -0.629 0.000 0.876 435 N CB 0.047 37.884 38.487 -1.084 0.000 0.972 435 N HN 0.070 nan 8.380 nan 0.000 0.434 436 R N 0.593 120.941 120.500 -0.254 0.000 2.916 436 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 436 R C -0.685 175.554 176.300 -0.101 0.000 0.833 436 R CA 0.538 56.547 56.100 -0.151 0.000 0.566 436 R CB -2.285 27.946 30.300 -0.115 0.000 1.058 436 R HN 0.376 nan 8.270 nan 0.000 0.498 437 A N 2.050 124.817 122.820 -0.088 0.000 2.279 437 A HA 0.669 4.989 4.320 -0.001 0.000 0.303 437 A C -1.774 175.816 177.584 0.010 0.000 1.108 437 A CA -1.268 50.764 52.037 -0.008 0.000 0.830 437 A CB 0.491 19.513 19.000 0.036 0.000 1.106 437 A HN 0.139 nan 8.150 nan 0.000 0.493 438 P HA 0.234 nan 4.420 nan 0.000 0.269 438 P C -0.791 176.593 177.300 0.139 0.000 1.215 438 P CA 0.045 63.160 63.100 0.025 0.000 0.780 438 P CB 0.654 32.388 31.700 0.056 0.000 0.898 439 V N 3.761 123.718 119.914 0.072 0.000 2.384 439 V HA 0.218 4.338 4.120 -0.001 0.000 0.287 439 V C 0.276 176.546 176.094 0.293 0.000 1.020 439 V CA -0.700 61.694 62.300 0.157 0.000 0.850 439 V CB 1.215 33.085 31.823 0.078 0.000 0.987 439 V HN 0.400 nan 8.190 nan 0.000 0.436 440 L N 5.265 126.702 121.223 0.358 0.000 2.265 440 L HA 0.594 4.933 4.340 -0.001 0.000 0.289 440 L C 0.193 177.181 176.870 0.198 0.000 1.033 440 L CA 0.611 55.659 54.840 0.348 0.000 0.814 440 L CB 1.484 43.668 42.059 0.209 0.000 1.203 440 L HN 0.602 nan 8.230 nan 0.000 0.423 441 S N 6.500 122.309 115.700 0.182 0.000 2.422 441 S HA 0.554 5.024 4.470 -0.001 0.000 0.298 441 S C -0.029 174.641 174.600 0.118 0.000 1.118 441 S CA -0.373 57.908 58.200 0.135 0.000 1.083 441 S CB 0.409 63.682 63.200 0.120 0.000 0.971 441 S HN 0.535 nan 8.310 nan 0.000 0.478 442 I N 3.166 123.797 120.570 0.103 0.000 2.337 442 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 442 I C 0.308 176.479 176.117 0.090 0.000 1.046 442 I CA -0.044 61.310 61.300 0.090 0.000 1.324 442 I CB 0.431 38.479 38.000 0.080 0.000 1.409 442 I HN 0.591 nan 8.210 nan 0.000 0.494 443 D N 5.555 126.004 120.400 0.081 0.000 2.746 443 D HA -0.111 4.528 4.640 -0.001 0.000 0.241 443 D C -2.237 174.096 176.300 0.055 0.000 1.140 443 D CA 0.006 54.043 54.000 0.063 0.000 0.707 443 D CB -0.100 40.739 40.800 0.065 0.000 1.034 443 D HN 0.256 nan 8.370 nan 0.000 0.423 444 P HA 0.367 nan 4.420 nan 0.000 0.276 444 P C -2.480 174.841 177.300 0.034 0.000 1.252 444 P CA -1.053 62.082 63.100 0.058 0.000 0.802 444 P CB 0.165 31.907 31.700 0.071 0.000 1.035 445 P HA 0.038 nan 4.420 nan 0.000 0.272 445 P C 1.070 178.379 177.300 0.015 0.000 1.223 445 P CA -0.142 62.958 63.100 0.000 0.000 0.784 445 P CB 0.711 32.406 31.700 -0.009 0.000 0.923 446 V N 1.437 121.366 119.914 0.025 0.000 2.427 446 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 446 V C 1.011 177.034 176.094 -0.118 0.000 1.051 446 V CA 1.884 64.187 62.300 0.006 0.000 1.048 446 V CB -1.189 30.683 31.823 0.082 0.000 0.666 446 V HN 0.639 nan 8.190 nan 0.000 0.456 454 D N 5.328 125.766 120.400 0.063 0.000 2.348 454 D HA 0.486 5.125 4.640 -0.001 0.000 0.253 454 D C 0.093 176.401 176.300 0.014 0.000 1.161 454 D CA 0.232 54.270 54.000 0.063 0.000 0.876 454 D CB 1.826 42.639 40.800 0.022 0.000 1.160 454 D HN 0.574 nan 8.370 nan 0.000 0.459 455 A N 2.860 125.694 122.820 0.023 0.000 2.309 455 A HA 0.190 4.510 4.320 -0.001 0.000 0.298 455 A C 1.342 178.870 177.584 -0.093 0.000 1.165 455 A CA -0.553 51.491 52.037 0.011 0.000 0.821 455 A CB 0.890 19.937 19.000 0.078 0.000 1.102 455 A HN 0.571 nan 8.150 nan 0.000 0.500 456 K N 1.935 122.195 120.400 -0.234 0.000 2.062 456 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 456 K C -0.334 175.948 176.600 -0.530 0.000 1.051 456 K CA 0.942 56.881 56.287 -0.580 0.000 0.941 456 K CB 0.086 31.889 32.500 -1.162 0.000 0.719 456 K HN 0.769 nan 8.250 nan 0.000 0.440 457 W N -0.015 121.320 121.300 0.059 0.000 3.032 457 W HA 0.402 5.062 4.660 -0.001 0.000 0.335 457 W C -1.023 175.540 176.519 0.074 0.000 1.154 457 W CA -0.965 56.438 57.345 0.096 0.000 1.204 457 W CB 1.550 31.019 29.460 0.015 0.000 1.416 457 W HN -0.214 nan 8.180 nan 0.000 0.521 458 S N 1.683 117.588 115.700 0.340 0.000 2.548 458 S HA 0.586 5.056 4.470 -0.001 0.000 0.286 458 S C -1.396 173.324 174.600 0.201 0.000 1.098 458 S CA -0.683 57.645 58.200 0.213 0.000 0.930 458 S CB 2.352 65.634 63.200 0.137 0.000 1.070 458 S HN 0.338 nan 8.310 nan 0.000 0.480 459 L N 3.060 124.367 121.223 0.138 0.000 2.318 459 L HA 0.755 5.095 4.340 -0.001 0.000 0.277 459 L C 0.009 176.941 176.870 0.104 0.000 1.008 459 L CA -0.263 54.653 54.840 0.126 0.000 0.846 459 L CB 0.435 42.546 42.059 0.086 0.000 1.220 459 L HN 0.796 nan 8.230 nan 0.000 0.423 460 A N 5.666 128.544 122.820 0.097 0.000 2.322 460 A HA 0.696 5.015 4.320 -0.001 0.000 0.269 460 A C -0.750 176.930 177.584 0.159 0.000 1.094 460 A CA -0.424 51.671 52.037 0.097 0.000 0.807 460 A CB 0.358 19.391 19.000 0.055 0.000 1.047 460 A HN 0.710 nan 8.150 nan 0.000 0.487 461 L N 2.060 123.405 121.223 0.202 0.000 2.319 461 L HA 0.569 4.908 4.340 -0.001 0.000 0.281 461 L C 1.203 178.284 176.870 0.353 0.000 1.005 461 L CA 0.242 55.233 54.840 0.251 0.000 0.828 461 L CB 1.055 43.242 42.059 0.214 0.000 1.227 461 L HN 1.234 nan 8.230 nan 0.000 0.415 462 G N 3.810 112.807 108.800 0.328 0.000 5.426 462 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.297 462 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.297 462 G C -0.191 174.941 174.900 0.387 0.000 1.422 462 G CA -0.072 45.233 45.100 0.341 0.000 0.938 462 G HN 0.399 nan 8.290 nan 0.000 0.754 463 L N 2.392 123.822 121.223 0.346 0.000 2.388 463 L HA 0.579 4.918 4.340 -0.001 0.000 0.264 463 L C -2.258 174.806 176.870 0.324 0.000 0.998 463 L CA -2.201 52.825 54.840 0.311 0.000 0.817 463 L CB 2.844 45.086 42.059 0.306 0.000 1.338 463 L HN 0.277 nan 8.230 nan 0.000 0.414 464 P HA 0.274 nan 4.420 nan 0.000 0.282 464 P C -0.807 176.633 177.300 0.233 0.000 1.249 464 P CA -0.426 62.778 63.100 0.172 0.000 0.806 464 P CB 1.106 32.824 31.700 0.030 0.000 0.984 465 L N 3.354 124.678 121.223 0.168 0.000 2.466 465 L HA 0.240 4.580 4.340 -0.001 0.000 0.257 465 L C -1.473 175.544 176.870 0.245 0.000 1.189 465 L CA -1.963 52.984 54.840 0.178 0.000 0.813 465 L CB -0.134 41.993 42.059 0.113 0.000 1.118 465 L HN 0.261 nan 8.230 nan 0.000 0.471 466 P HA 0.118 nan 4.420 nan 0.000 0.241 466 P C -0.583 176.831 177.300 0.189 0.000 1.760 466 P CA 0.104 63.330 63.100 0.209 0.000 1.081 466 P CB -0.335 31.431 31.700 0.110 0.000 1.975 467 L N 0.932 122.315 121.223 0.266 0.000 2.439 467 L HA 0.377 4.716 4.340 -0.001 0.000 0.269 467 L C 1.531 178.505 176.870 0.174 0.000 1.179 467 L CA -0.061 54.878 54.840 0.165 0.000 0.828 467 L CB 0.245 42.373 42.059 0.115 0.000 1.106 467 L HN 0.220 nan 8.230 nan 0.000 0.467 468 G N 0.697 109.549 108.800 0.087 0.000 2.671 468 G HA2 0.238 4.197 3.960 -0.001 0.000 0.275 468 G HA3 0.238 4.197 3.960 -0.001 0.000 0.275 468 G C 0.642 175.601 174.900 0.097 0.000 1.368 468 G CA -0.231 44.917 45.100 0.079 0.000 1.044 468 G HN 0.816 nan 8.290 nan 0.000 0.543 469 E N -1.090 119.158 120.200 0.081 0.000 2.338 469 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 469 E C 1.095 177.659 176.600 -0.061 0.000 1.007 469 E CA 0.853 57.258 56.400 0.008 0.000 0.849 469 E CB -0.274 29.401 29.700 -0.043 0.000 0.774 469 E HN 0.621 nan 8.360 nan 0.000 0.506 470 H N 0.140 119.204 119.070 -0.009 0.000 2.556 470 H HA 0.200 4.756 4.556 -0.001 0.000 0.268 470 H C 1.532 176.860 175.328 -0.001 0.000 0.996 470 H CA 0.732 56.773 56.048 -0.012 0.000 1.157 470 H CB 0.474 30.226 29.762 -0.017 0.000 1.355 470 H HN 0.352 nan 8.280 nan 0.000 0.597 471 A N 0.656 123.536 122.820 0.100 0.000 2.218 471 A HA 0.305 4.625 4.320 -0.001 0.000 0.209 471 A C 1.794 179.412 177.584 0.058 0.000 1.168 471 A CA 0.760 52.845 52.037 0.080 0.000 0.804 471 A CB -0.113 18.934 19.000 0.079 0.000 0.834 471 A HN 0.490 nan 8.150 nan 0.000 0.482 472 G N 0.050 108.858 108.800 0.015 0.000 2.566 472 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.280 472 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.280 472 G C 0.025 174.946 174.900 0.034 0.000 1.225 472 G CA 0.197 45.285 45.100 -0.020 0.000 0.966 472 G HN 0.694 nan 8.290 nan 0.000 0.560 473 R N 0.005 120.545 120.500 0.066 0.000 2.351 473 R HA 0.418 4.757 4.340 -0.001 0.000 0.318 473 R C 0.343 176.780 176.300 0.227 0.000 1.055 473 R CA -0.026 56.167 56.100 0.155 0.000 0.968 473 R CB 0.162 30.646 30.300 0.306 0.000 0.974 473 R HN 0.394 nan 8.270 nan 0.000 0.439 474 I N 3.889 124.454 120.570 -0.009 0.000 2.365 474 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 474 I C -0.317 175.661 176.117 -0.232 0.000 1.004 474 I CA -0.244 61.008 61.300 -0.080 0.000 1.311 474 I CB 0.585 38.395 38.000 -0.318 0.000 1.401 474 I HN 0.446 nan 8.210 nan 0.000 0.491 475 Y N 5.555 125.809 120.300 -0.077 0.000 2.536 475 Y HA 0.603 5.153 4.550 -0.000 0.000 0.347 475 Y C -0.589 175.294 175.900 -0.028 0.000 1.000 475 Y CA -1.009 57.063 58.100 -0.047 0.000 1.051 475 Y CB 2.077 40.543 38.460 0.009 0.000 1.259 475 Y HN 0.334 nan 8.280 nan 0.000 0.468 476 L N 2.439 123.758 121.223 0.161 0.000 2.346 476 L HA 0.664 5.003 4.340 -0.001 0.000 0.276 476 L C -1.250 175.844 176.870 0.373 0.000 1.006 476 L CA -0.720 54.245 54.840 0.208 0.000 0.817 476 L CB 1.421 43.550 42.059 0.118 0.000 1.272 476 L HN 0.822 nan 8.230 nan 0.000 0.421 477 C N 3.884 123.379 119.300 0.325 0.000 2.351 477 C HA 0.524 4.983 4.460 -0.001 0.000 0.326 477 C C -0.304 174.791 174.990 0.175 0.000 1.272 477 C CA -0.777 58.377 59.018 0.226 0.000 1.650 477 C CB 0.576 28.401 27.740 0.141 0.000 2.257 477 C HN 0.892 nan 8.230 nan 0.000 0.505 478 D N 3.475 123.724 120.400 -0.251 0.000 2.383 478 D HA 0.202 4.842 4.640 -0.001 0.000 0.252 478 D C 0.753 177.017 176.300 -0.059 0.000 1.166 478 D CA -0.039 53.694 54.000 -0.445 0.000 0.879 478 D CB 0.509 40.618 40.800 -1.151 0.000 1.164 478 D HN 0.612 nan 8.370 nan 0.000 0.462 479 I N 0.535 121.121 120.570 0.027 0.000 3.856 479 I HA 0.496 4.665 4.170 -0.001 0.000 0.330 479 I C 1.038 177.173 176.117 0.031 0.000 1.546 479 I CA -0.444 60.884 61.300 0.047 0.000 1.132 479 I CB 0.268 38.309 38.000 0.067 0.000 1.157 479 I HN 0.505 nan 8.210 nan 0.000 0.440 480 G N 2.095 110.910 108.800 0.026 0.000 2.157 480 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.239 480 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.239 480 G C 0.060 174.963 174.900 0.004 0.000 0.982 480 G CA -0.097 45.021 45.100 0.030 0.000 0.650 480 G HN 0.455 nan 8.290 nan 0.000 0.527 481 I N 2.534 123.093 120.570 -0.017 0.000 2.517 481 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 481 I C -1.424 174.683 176.117 -0.018 0.000 1.106 481 I CA -1.696 59.531 61.300 -0.121 0.000 1.402 481 I CB 0.581 38.347 38.000 -0.391 0.000 1.399 481 I HN -0.061 nan 8.210 nan 0.000 0.535 482 P HA 0.068 nan 4.420 nan 0.000 0.274 482 P C 0.319 177.670 177.300 0.085 0.000 1.237 482 P CA -0.481 62.631 63.100 0.021 0.000 0.793 482 P CB 0.736 32.418 31.700 -0.030 0.000 0.977 483 Q N 0.851 120.736 119.800 0.143 0.000 2.135 483 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 483 Q C 1.613 177.703 176.000 0.151 0.000 0.981 483 Q CA 1.729 57.659 55.803 0.211 0.000 0.856 483 Q CB -0.070 28.749 28.738 0.135 0.000 0.902 483 Q HN 0.472 nan 8.270 nan 0.000 0.425 484 Q N -0.872 118.945 119.800 0.029 0.000 2.369 484 Q HA -0.062 4.277 4.340 -0.001 0.000 0.206 484 Q C 2.006 177.961 176.000 -0.075 0.000 0.963 484 Q CA 0.854 56.640 55.803 -0.029 0.000 0.894 484 Q CB 0.358 29.049 28.738 -0.080 0.000 0.965 484 Q HN 0.243 nan 8.270 nan 0.000 0.475 485 V N 0.110 119.948 119.914 -0.128 0.000 2.358 485 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 485 V C 1.668 177.640 176.094 -0.203 0.000 1.047 485 V CA 1.613 63.794 62.300 -0.198 0.000 1.035 485 V CB -0.495 31.161 31.823 -0.277 0.000 0.658 485 V HN 0.275 nan 8.190 nan 0.000 0.452 486 F N 0.556 120.413 119.950 -0.155 0.000 2.095 486 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 486 F C 2.657 178.419 175.800 -0.064 0.000 1.104 486 F CA 1.833 59.751 58.000 -0.136 0.000 1.232 486 F CB -0.737 38.148 39.000 -0.192 0.000 0.987 486 F HN 0.140 nan 8.300 nan 0.000 0.475 487 Q N -0.223 119.662 119.800 0.142 0.000 2.181 487 Q HA -0.259 4.081 4.340 -0.001 0.000 0.205 487 Q C 2.087 178.110 176.000 0.038 0.000 0.980 487 Q CA 1.683 57.530 55.803 0.072 0.000 0.862 487 Q CB -0.379 28.382 28.738 0.039 0.000 0.905 487 Q HN 0.534 nan 8.270 nan 0.000 0.429 488 E N 0.385 120.594 120.200 0.015 0.000 2.208 488 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 488 E C 1.361 177.968 176.600 0.011 0.000 0.988 488 E CA 1.029 57.436 56.400 0.012 0.000 0.828 488 E CB 0.362 30.071 29.700 0.015 0.000 0.763 488 E HN 0.306 nan 8.360 nan 0.000 0.478 489 V N -3.435 116.483 119.914 0.007 0.000 3.342 489 V HA 0.466 4.586 4.120 -0.001 0.000 0.322 489 V C 0.896 177.009 176.094 0.031 0.000 1.370 489 V CA 0.340 62.644 62.300 0.006 0.000 1.170 489 V CB -0.004 31.804 31.823 -0.025 0.000 1.101 489 V HN 0.225 nan 8.190 nan 0.000 0.442 490 G N 0.975 109.800 108.800 0.042 0.000 2.132 490 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.234 490 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.234 490 G C -0.123 174.816 174.900 0.065 0.000 0.989 490 G CA 0.276 45.404 45.100 0.046 0.000 0.676 490 G HN 0.625 nan 8.290 nan 0.000 0.522 491 I N 0.965 121.595 120.570 0.101 0.000 2.321 491 I HA 0.220 4.390 4.170 -0.001 0.000 0.291 491 I C 0.173 176.356 176.117 0.111 0.000 0.998 491 I CA -0.933 60.445 61.300 0.130 0.000 1.227 491 I CB 1.347 39.487 38.000 0.234 0.000 1.368 491 I HN 0.056 nan 8.210 nan 0.000 0.466 492 N N 6.908 125.646 118.700 0.064 0.000 2.448 492 N HA 0.051 4.791 4.740 -0.001 0.000 0.250 492 N C -1.268 174.237 175.510 -0.009 0.000 1.136 492 N CA 0.037 53.103 53.050 0.027 0.000 0.953 492 N CB 0.092 38.599 38.487 0.034 0.000 1.251 492 N HN 0.406 nan 8.380 nan 0.000 0.502 493 Y N 3.117 123.257 120.300 -0.266 0.000 2.341 493 Y HA 0.408 4.958 4.550 -0.001 0.000 0.337 493 Y C -0.938 174.611 175.900 -0.585 0.000 1.014 493 Y CA -0.667 57.174 58.100 -0.431 0.000 1.111 493 Y CB 0.832 38.833 38.460 -0.766 0.000 1.194 493 Y HN 0.525 nan 8.280 nan 0.000 0.462 494 H N 2.058 120.616 119.070 -0.852 0.000 2.667 494 H HA 0.294 4.849 4.556 -0.001 0.000 0.353 494 H C -0.634 174.049 175.328 -1.076 0.000 1.072 494 H CA -0.870 54.752 56.048 -0.711 0.000 1.214 494 H CB 1.847 31.372 29.762 -0.396 0.000 1.600 494 H HN 0.601 nan 8.280 nan 0.000 0.527 495 S N 3.416 118.739 115.700 -0.629 0.000 2.575 495 S HA 0.006 4.475 4.470 -0.001 0.000 0.295 495 S C -1.378 173.005 174.600 -0.362 0.000 1.267 495 S CA -0.835 57.118 58.200 -0.412 0.000 1.074 495 S CB 0.292 63.510 63.200 0.030 0.000 0.829 495 S HN 0.624 nan 8.310 nan 0.000 0.497 496 P HA 0.202 nan 4.420 nan 0.000 0.262 496 P C 0.440 177.520 177.300 -0.366 0.000 1.304 496 P CA 0.068 62.913 63.100 -0.426 0.000 0.859 496 P CB -0.001 31.398 31.700 -0.502 0.000 1.310 497 F N 0.744 120.650 119.950 -0.074 0.000 2.512 497 F HA 0.230 4.757 4.527 -0.000 0.000 0.296 497 F C 2.091 177.859 175.800 -0.054 0.000 1.110 497 F CA 1.143 59.103 58.000 -0.067 0.000 1.446 497 F CB -0.994 37.932 39.000 -0.125 0.000 1.092 497 F HN 0.083 nan 8.300 nan 0.000 0.554 498 G N 0.619 109.479 108.800 0.101 0.000 2.596 498 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.295 498 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.295 498 G C 1.165 176.106 174.900 0.068 0.000 1.240 498 G CA 0.603 45.744 45.100 0.069 0.000 0.985 498 G HN 0.655 nan 8.290 nan 0.000 0.555 499 C N 0.182 119.524 119.300 0.070 0.000 2.626 499 C HA 0.617 5.077 4.460 -0.001 0.000 0.266 499 C C 1.003 176.062 174.990 0.116 0.000 1.317 499 C CA -0.145 58.919 59.018 0.077 0.000 1.716 499 C CB -1.380 26.411 27.740 0.085 0.000 1.819 499 C HN 0.508 nan 8.230 nan 0.000 0.578 500 K N -0.097 120.373 120.400 0.116 0.000 2.110 500 K HA 0.450 4.770 4.320 -0.001 0.000 0.263 500 K C -0.454 176.191 176.600 0.074 0.000 0.975 500 K CA -0.510 55.881 56.287 0.173 0.000 0.895 500 K CB 1.136 33.745 32.500 0.181 0.000 1.060 500 K HN 0.198 nan 8.250 nan 0.000 0.448 501 F N 0.401 120.329 119.950 -0.037 0.000 2.731 501 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 501 F C 0.381 176.108 175.800 -0.122 0.000 1.106 501 F CA -0.271 57.609 58.000 -0.200 0.000 1.329 501 F CB 1.099 39.996 39.000 -0.172 0.000 1.100 501 F HN 0.073 nan 8.300 nan 0.000 0.592 502 V N 2.479 122.514 119.914 0.201 0.000 2.577 502 V HA 0.394 4.513 4.120 -0.001 0.000 0.303 502 V C -0.385 175.885 176.094 0.293 0.000 1.042 502 V CA -0.990 61.451 62.300 0.236 0.000 0.872 502 V CB 2.064 33.973 31.823 0.144 0.000 0.998 502 V HN 0.063 nan 8.190 nan 0.000 0.423 503 I N 3.042 123.811 120.570 0.331 0.000 2.608 503 I HA 0.756 4.926 4.170 -0.001 0.000 0.295 503 I C -2.724 173.417 176.117 0.039 0.000 1.049 503 I CA -2.715 58.708 61.300 0.205 0.000 1.063 503 I CB 2.703 40.785 38.000 0.136 0.000 1.248 503 I HN 0.344 nan 8.210 nan 0.000 0.424 504 P HA 0.275 nan 4.420 nan 0.000 0.271 504 P C -1.047 175.850 177.300 -0.671 0.000 1.216 504 P CA 0.066 62.711 63.100 -0.758 0.000 0.771 504 P CB 1.076 32.448 31.700 -0.547 0.000 0.864 505 L N 4.057 124.822 121.223 -0.763 0.000 2.334 505 L HA 0.504 4.844 4.340 -0.001 0.000 0.273 505 L C 0.478 176.939 176.870 -0.682 0.000 1.013 505 L CA -0.799 53.684 54.840 -0.594 0.000 0.816 505 L CB 1.285 43.071 42.059 -0.455 0.000 1.278 505 L HN 0.507 nan 8.230 nan 0.000 0.431 506 H N -0.674 118.414 119.070 0.029 0.000 2.834 506 H HA 0.473 5.029 4.556 -0.001 0.000 0.369 506 H C -0.575 174.867 175.328 0.191 0.000 1.174 506 H CA -0.678 55.414 56.048 0.074 0.000 1.165 506 H CB 1.794 31.570 29.762 0.024 0.000 1.820 506 H HN 0.473 nan 8.280 nan 0.000 0.558 507 S N 0.000 115.860 115.700 0.266 0.000 2.498 507 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 507 S CA 0.000 58.289 58.200 0.148 0.000 1.107 507 S CB 0.000 63.254 63.200 0.090 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517