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_B 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 0.000 175.867 175.900 -0.055 0.000 1.272 258 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 258 Y CB 0.000 38.428 38.460 -0.052 0.000 1.050 259 R N 1.591 121.986 120.500 -0.174 0.000 2.230 259 R HA 0.528 4.867 4.340 -0.001 0.000 0.337 259 R C 0.287 176.358 176.300 -0.383 0.000 1.063 259 R CA -0.685 55.276 56.100 -0.231 0.000 0.935 259 R CB 0.894 31.134 30.300 -0.100 0.000 1.121 259 R HN 0.520 nan 8.270 nan 0.000 0.486 260 R N 1.960 122.201 120.500 -0.430 0.000 2.404 260 R HA 0.266 4.605 4.340 -0.001 0.000 0.237 260 R C 0.098 176.330 176.300 -0.115 0.000 0.907 260 R CA 0.224 56.111 56.100 -0.355 0.000 1.063 260 R CB 0.576 30.564 30.300 -0.521 0.000 1.134 260 R HN 0.454 nan 8.270 nan 0.000 0.529 261 I N 1.790 122.261 120.570 -0.165 0.000 2.354 261 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 261 I C -0.623 175.460 176.117 -0.057 0.000 1.007 261 I CA -0.709 60.516 61.300 -0.125 0.000 1.167 261 I CB 1.391 39.294 38.000 -0.163 0.000 1.320 261 I HN -0.269 nan 8.210 nan 0.000 0.458 262 I N 7.518 128.075 120.570 -0.022 0.000 2.406 262 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 262 I C -0.013 176.119 176.117 0.025 0.000 0.999 262 I CA -0.638 60.661 61.300 -0.001 0.000 1.124 262 I CB 1.884 39.883 38.000 -0.001 0.000 1.289 262 I HN 0.296 nan 8.210 nan 0.000 0.441 263 V N 4.835 124.768 119.914 0.032 0.000 2.732 263 V HA 0.770 4.889 4.120 -0.001 0.000 0.310 263 V C -2.027 174.089 176.094 0.036 0.000 1.053 263 V CA -1.357 60.972 62.300 0.048 0.000 0.957 263 V CB 0.794 32.656 31.823 0.064 0.000 1.018 263 V HN 0.671 nan 8.190 nan 0.000 0.452 269 K N 1.653 121.988 120.400 -0.108 0.000 2.561 269 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 269 K C 0.002 176.385 176.600 -0.361 0.000 0.975 269 K CA 0.591 56.712 56.287 -0.277 0.000 1.024 269 K CB 0.242 32.511 32.500 -0.384 0.000 0.883 269 K HN 0.667 nan 8.250 nan 0.000 0.496 270 E N 1.880 121.805 120.200 -0.458 0.000 2.222 270 E HA 0.336 4.685 4.350 -0.001 0.000 0.267 270 E C -1.010 175.277 176.600 -0.523 0.000 0.884 270 E CA -0.606 55.578 56.400 -0.361 0.000 0.764 270 E CB 1.182 30.788 29.700 -0.156 0.000 1.169 270 E HN 0.229 nan 8.360 nan 0.000 0.413 271 F N 0.922 120.872 119.950 0.000 0.000 2.575 271 F HA 0.551 5.077 4.527 -0.001 0.000 0.330 271 F C 0.321 176.117 175.800 -0.007 0.000 1.056 271 F CA -0.786 57.212 58.000 -0.003 0.000 0.964 271 F CB 1.201 40.188 39.000 -0.023 0.000 1.258 271 F HN 0.521 nan 8.300 nan 0.000 0.484 272 C N -1.305 118.128 119.300 0.221 0.000 2.889 272 C HA 0.883 5.343 4.460 -0.001 0.000 0.307 272 C C 0.079 175.156 174.990 0.144 0.000 1.251 272 C CA -0.732 58.370 59.018 0.139 0.000 1.593 272 C CB 0.869 28.676 27.740 0.111 0.000 2.104 272 C HN 1.037 nan 8.230 nan 0.000 0.476 273 T N -1.386 113.215 114.554 0.079 0.000 2.824 273 T HA 0.293 4.642 4.350 -0.001 0.000 0.277 273 T C 0.634 175.435 174.700 0.169 0.000 0.975 273 T CA 0.187 62.323 62.100 0.060 0.000 0.966 273 T CB 0.504 69.363 68.868 -0.015 0.000 1.054 273 T HN 0.700 nan 8.240 nan 0.000 0.533 274 D N 0.690 121.197 120.400 0.178 0.000 2.203 274 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 274 D C 2.166 178.505 176.300 0.066 0.000 0.997 274 D CA 2.003 56.099 54.000 0.160 0.000 0.863 274 D CB -0.400 40.475 40.800 0.125 0.000 0.928 274 D HN 0.734 nan 8.370 nan 0.000 0.458 275 S N -1.745 113.986 115.700 0.052 0.000 2.575 275 S HA 0.323 4.792 4.470 -0.001 0.000 0.215 275 S C 1.663 176.284 174.600 0.035 0.000 0.966 275 S CA 0.544 58.763 58.200 0.032 0.000 0.911 275 S CB 0.659 63.875 63.200 0.028 0.000 0.780 275 S HN 0.320 nan 8.310 nan 0.000 0.514 276 G N 0.909 109.737 108.800 0.046 0.000 2.175 276 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 276 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 276 G C -0.060 174.879 174.900 0.066 0.000 0.982 276 G CA -0.018 45.112 45.100 0.050 0.000 0.641 276 G HN 0.520 nan 8.290 nan 0.000 0.527 277 L N 1.442 122.696 121.223 0.051 0.000 2.462 277 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 277 L C 0.959 177.819 176.870 -0.017 0.000 1.166 277 L CA -0.468 54.379 54.840 0.012 0.000 0.880 277 L CB 1.107 43.137 42.059 -0.048 0.000 1.142 277 L HN -0.020 nan 8.230 nan 0.000 0.473 278 V N 4.936 124.827 119.914 -0.038 0.000 2.455 278 V HA 0.122 4.241 4.120 -0.001 0.000 0.273 278 V C 0.194 176.261 176.094 -0.045 0.000 1.045 278 V CA -0.322 61.964 62.300 -0.024 0.000 0.976 278 V CB 1.555 33.362 31.823 -0.027 0.000 0.993 278 V HN 0.495 nan 8.190 nan 0.000 0.475 279 V N 8.589 128.511 119.914 0.013 0.000 2.326 279 V HA 0.581 4.700 4.120 -0.001 0.000 0.281 279 V C -2.197 173.974 176.094 0.127 0.000 1.015 279 V CA -2.023 60.297 62.300 0.033 0.000 0.823 279 V CB 1.968 33.790 31.823 -0.002 0.000 1.009 279 V HN 0.793 nan 8.190 nan 0.000 0.436 280 P HA 0.299 nan 4.420 nan 0.000 0.276 280 P C -0.256 177.144 177.300 0.167 0.000 1.244 280 P CA -0.065 63.083 63.100 0.079 0.000 0.801 280 P CB 1.274 32.996 31.700 0.038 0.000 1.006 281 S N 1.695 117.490 115.700 0.159 0.000 2.603 281 S HA 0.561 5.031 4.470 -0.001 0.000 0.268 281 S C 0.551 175.246 174.600 0.158 0.000 1.317 281 S CA -0.586 57.745 58.200 0.217 0.000 1.012 281 S CB -0.093 63.232 63.200 0.209 0.000 0.926 281 S HN 0.491 nan 8.310 nan 0.000 0.539 282 I N -1.257 119.422 120.570 0.183 0.000 2.957 282 I HA 0.670 4.840 4.170 -0.001 0.000 0.310 282 I C 0.061 176.272 176.117 0.156 0.000 1.063 282 I CA -1.166 60.228 61.300 0.157 0.000 1.033 282 I CB 2.072 40.176 38.000 0.173 0.000 1.230 282 I HN 0.780 nan 8.210 nan 0.000 0.447 283 S N 2.237 118.014 115.700 0.129 0.000 2.584 283 S HA 0.060 4.530 4.470 -0.001 0.000 0.270 283 S C 0.853 175.553 174.600 0.166 0.000 1.346 283 S CA -0.132 58.149 58.200 0.136 0.000 1.018 283 S CB 0.551 63.814 63.200 0.104 0.000 0.899 283 S HN 0.810 nan 8.310 nan 0.000 0.542 284 Y N 1.737 122.071 120.300 0.058 0.000 2.151 284 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 284 Y C 2.074 178.017 175.900 0.071 0.000 1.166 284 Y CA 2.478 60.605 58.100 0.046 0.000 1.163 284 Y CB -0.627 37.835 38.460 0.003 0.000 0.974 284 Y HN 0.832 nan 8.280 nan 0.000 0.511 285 E N -0.035 120.175 120.200 0.016 0.000 2.077 285 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 285 E C 2.018 178.572 176.600 -0.076 0.000 0.989 285 E CA 1.336 57.699 56.400 -0.062 0.000 0.800 285 E CB -0.621 29.101 29.700 0.037 0.000 0.746 285 E HN 0.460 nan 8.360 nan 0.000 0.452 286 L N 0.357 121.574 121.223 -0.009 0.000 2.093 286 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 286 L C 2.257 179.111 176.870 -0.027 0.000 1.085 286 L CA 1.837 56.675 54.840 -0.004 0.000 0.755 286 L CB -0.502 41.581 42.059 0.040 0.000 0.904 286 L HN 0.290 nan 8.230 nan 0.000 0.435 287 H N -0.000 119.014 119.070 -0.094 0.000 2.353 287 H HA -0.217 4.338 4.556 -0.001 0.000 0.300 287 H C 2.241 177.458 175.328 -0.184 0.000 1.090 287 H CA 2.135 58.119 56.048 -0.106 0.000 1.327 287 H CB 0.275 29.992 29.762 -0.074 0.000 1.383 287 H HN 0.345 nan 8.280 nan 0.000 0.508 288 K N 0.794 121.104 120.400 -0.150 0.000 2.057 288 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 288 K C 2.436 178.942 176.600 -0.156 0.000 1.049 288 K CA 1.557 57.716 56.287 -0.215 0.000 0.931 288 K CB 0.037 32.300 32.500 -0.395 0.000 0.714 288 K HN 0.133 nan 8.250 nan 0.000 0.440 289 K N 0.571 120.888 120.400 -0.139 0.000 2.002 289 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 289 K C 2.164 178.677 176.600 -0.145 0.000 1.048 289 K CA 1.275 57.494 56.287 -0.114 0.000 0.930 289 K CB -0.239 32.213 32.500 -0.080 0.000 0.714 289 K HN 0.098 nan 8.250 nan 0.000 0.438 290 L N 1.200 122.310 121.223 -0.188 0.000 2.021 290 L HA -0.224 4.115 4.340 -0.001 0.000 0.215 290 L C 1.935 178.627 176.870 -0.296 0.000 1.074 290 L CA 1.710 56.380 54.840 -0.283 0.000 0.760 290 L CB -0.557 41.272 42.059 -0.384 0.000 0.889 290 L HN 0.212 nan 8.230 nan 0.000 0.433 291 L N -1.109 119.954 121.223 -0.266 0.000 2.156 291 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 291 L C 2.756 179.541 176.870 -0.142 0.000 1.095 291 L CA 1.821 56.540 54.840 -0.201 0.000 0.770 291 L CB -1.101 40.875 42.059 -0.139 0.000 0.914 291 L HN 0.419 nan 8.230 nan 0.000 0.439 292 S N -1.028 114.594 115.700 -0.129 0.000 2.368 292 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 292 S C 2.059 176.583 174.600 -0.127 0.000 1.030 292 S CA 1.432 59.567 58.200 -0.109 0.000 0.999 292 S CB -0.137 63.006 63.200 -0.096 0.000 0.844 292 S HN 0.184 nan 8.310 nan 0.000 0.459 293 V N 2.226 122.061 119.914 -0.133 0.000 2.358 293 V HA -0.112 4.008 4.120 -0.001 0.000 0.246 293 V C 2.863 178.901 176.094 -0.094 0.000 1.047 293 V CA 1.672 63.896 62.300 -0.127 0.000 1.035 293 V CB -1.414 30.365 31.823 -0.073 0.000 0.658 293 V HN 0.603 nan 8.190 nan 0.000 0.452 294 A N -0.377 122.377 122.820 -0.109 0.000 1.892 294 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 294 A C 2.261 179.809 177.584 -0.060 0.000 1.188 294 A CA 2.329 54.315 52.037 -0.085 0.000 0.631 294 A CB -0.612 18.289 19.000 -0.164 0.000 0.822 294 A HN 0.615 nan 8.150 nan 0.000 0.447 295 E N -0.247 119.900 120.200 -0.090 0.000 2.058 295 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 295 E C 2.011 178.548 176.600 -0.105 0.000 0.997 295 E CA 1.487 57.841 56.400 -0.078 0.000 0.801 295 E CB -0.109 29.546 29.700 -0.074 0.000 0.746 295 E HN 0.580 nan 8.360 nan 0.000 0.450 296 K N -0.326 119.962 120.400 -0.187 0.000 2.113 296 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 296 K C 1.758 178.166 176.600 -0.319 0.000 1.047 296 K CA 1.211 57.322 56.287 -0.292 0.000 0.928 296 K CB -0.217 32.015 32.500 -0.448 0.000 0.716 296 K HN 0.376 nan 8.250 nan 0.000 0.446 297 H N -1.287 117.753 119.070 -0.050 0.000 2.539 297 H HA 0.107 4.662 4.556 -0.001 0.000 0.267 297 H C 1.295 176.602 175.328 -0.035 0.000 0.982 297 H CA 0.985 57.007 56.048 -0.043 0.000 1.146 297 H CB 0.938 30.668 29.762 -0.052 0.000 1.382 297 H HN 0.524 nan 8.280 nan 0.000 0.577 298 G N 0.806 109.626 108.800 0.033 0.000 2.192 298 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.193 298 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.193 298 G C 0.113 175.019 174.900 0.009 0.000 0.999 298 G CA -0.207 44.904 45.100 0.018 0.000 0.659 298 G HN 0.260 nan 8.290 nan 0.000 0.503 299 L N 3.824 125.049 121.223 0.003 0.000 2.399 299 L HA 0.522 4.862 4.340 -0.001 0.000 0.257 299 L C 1.391 178.252 176.870 -0.014 0.000 1.236 299 L CA 0.488 55.324 54.840 -0.007 0.000 1.144 299 L CB -0.459 41.587 42.059 -0.022 0.000 1.379 299 L HN 0.400 nan 8.230 nan 0.000 0.414 300 T N -1.019 113.531 114.554 -0.006 0.000 2.802 300 T HA 0.056 4.405 4.350 -0.001 0.000 0.305 300 T C 1.280 175.981 174.700 0.002 0.000 1.053 300 T CA -0.405 61.692 62.100 -0.005 0.000 1.058 300 T CB 0.822 69.690 68.868 0.000 0.000 0.988 300 T HN 0.393 nan 8.240 nan 0.000 0.539 301 L N 0.833 122.059 121.223 0.005 0.000 2.012 301 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 301 L C 2.647 179.533 176.870 0.025 0.000 1.073 301 L CA 1.824 56.673 54.840 0.016 0.000 0.748 301 L CB -1.137 40.933 42.059 0.018 0.000 0.891 301 L HN 0.847 nan 8.230 nan 0.000 0.431 302 E N -0.589 119.625 120.200 0.023 0.000 2.085 302 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 302 E C 2.283 178.904 176.600 0.035 0.000 0.994 302 E CA 1.478 57.897 56.400 0.030 0.000 0.801 302 E CB -0.163 29.552 29.700 0.025 0.000 0.743 302 E HN 0.541 nan 8.360 nan 0.000 0.453 303 R N 0.463 120.979 120.500 0.027 0.000 2.083 303 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 303 R C 2.471 178.790 176.300 0.032 0.000 1.137 303 R CA 1.254 57.370 56.100 0.028 0.000 0.951 303 R CB -0.194 30.118 30.300 0.020 0.000 0.851 303 R HN 0.090 nan 8.270 nan 0.000 0.434 304 R N 0.480 120.998 120.500 0.029 0.000 2.092 304 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 304 R C 2.391 178.720 176.300 0.048 0.000 1.119 304 R CA 1.010 57.131 56.100 0.034 0.000 0.970 304 R CB -0.354 29.963 30.300 0.028 0.000 0.864 304 R HN 0.206 nan 8.270 nan 0.000 0.440 305 L N 0.478 121.733 121.223 0.054 0.000 2.012 305 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 305 L C 2.527 179.452 176.870 0.090 0.000 1.073 305 L CA 1.374 56.256 54.840 0.069 0.000 0.748 305 L CB -0.384 41.714 42.059 0.064 0.000 0.891 305 L HN 0.147 nan 8.230 nan 0.000 0.431 306 E N 0.285 120.540 120.200 0.092 0.000 2.051 306 E HA -0.280 4.070 4.350 -0.001 0.000 0.192 306 E C 2.190 178.828 176.600 0.063 0.000 0.991 306 E CA 1.625 58.105 56.400 0.133 0.000 0.799 306 E CB -0.189 29.576 29.700 0.108 0.000 0.748 306 E HN 0.330 nan 8.360 nan 0.000 0.449 307 M N -0.517 119.098 119.600 0.024 0.000 2.086 307 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 307 M C 1.906 178.191 176.300 -0.025 0.000 1.067 307 M CA 2.098 57.387 55.300 -0.018 0.000 1.116 307 M CB -0.298 32.309 32.600 0.012 0.000 1.348 307 M HN 0.073 nan 8.290 nan 0.000 0.407 308 T N 0.310 114.876 114.554 0.020 0.000 2.720 308 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 308 T C 1.682 176.391 174.700 0.016 0.000 1.037 308 T CA 1.578 63.697 62.100 0.031 0.000 1.144 308 T CB -1.073 67.831 68.868 0.060 0.000 0.864 308 T HN 0.712 nan 8.240 nan 0.000 0.444 309 G N 1.007 109.835 108.800 0.047 0.000 2.440 309 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 309 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 309 G C 1.709 176.538 174.900 -0.119 0.000 1.154 309 G CA 0.920 46.085 45.100 0.108 0.000 0.767 309 G HN 0.433 nan 8.290 nan 0.000 0.552 310 V N 0.486 120.157 119.914 -0.405 0.000 2.237 310 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 310 V C 3.064 178.991 176.094 -0.279 0.000 1.046 310 V CA 1.983 63.954 62.300 -0.548 0.000 1.007 310 V CB -0.740 30.797 31.823 -0.476 0.000 0.638 310 V HN 0.507 nan 8.190 nan 0.000 0.445 311 C N 0.076 119.269 119.300 -0.179 0.000 2.457 311 C HA 0.045 4.505 4.460 -0.001 0.000 0.278 311 C C 3.056 177.997 174.990 -0.081 0.000 1.309 311 C CA 0.442 59.393 59.018 -0.112 0.000 1.735 311 C CB -1.317 26.404 27.740 -0.030 0.000 1.992 311 C HN 0.635 nan 8.230 nan 0.000 0.493 312 A N 1.478 124.263 122.820 -0.058 0.000 1.898 312 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 312 A C 2.320 179.859 177.584 -0.075 0.000 1.181 312 A CA 2.226 54.234 52.037 -0.049 0.000 0.620 312 A CB -0.841 18.157 19.000 -0.003 0.000 0.819 312 A HN 0.683 nan 8.150 nan 0.000 0.442 313 S N -0.443 115.215 115.700 -0.071 0.000 2.383 313 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 313 S C 1.959 176.478 174.600 -0.136 0.000 1.026 313 S CA 1.397 59.555 58.200 -0.070 0.000 0.981 313 S CB -0.548 62.645 63.200 -0.012 0.000 0.818 313 S HN 0.668 nan 8.310 nan 0.000 0.472 314 Q N 0.279 119.980 119.800 -0.166 0.000 2.050 314 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 314 Q C 2.338 178.245 176.000 -0.155 0.000 0.980 314 Q CA 1.677 57.376 55.803 -0.173 0.000 0.840 314 Q CB -0.301 28.338 28.738 -0.166 0.000 0.898 314 Q HN 0.657 nan 8.270 nan 0.000 0.424 315 M N 0.204 119.710 119.600 -0.156 0.000 2.086 315 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 315 M C 2.135 178.269 176.300 -0.276 0.000 1.067 315 M CA 1.781 56.948 55.300 -0.220 0.000 1.116 315 M CB -0.180 32.274 32.600 -0.244 0.000 1.348 315 M HN 0.246 nan 8.290 nan 0.000 0.407 316 A N 0.539 123.225 122.820 -0.224 0.000 1.940 316 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 316 A C 1.984 179.462 177.584 -0.176 0.000 1.176 316 A CA 1.538 53.449 52.037 -0.211 0.000 0.631 316 A CB -1.016 17.915 19.000 -0.115 0.000 0.814 316 A HN 0.610 nan 8.150 nan 0.000 0.446 317 L N -0.879 120.257 121.223 -0.145 0.000 2.141 317 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 317 L C 2.689 179.491 176.870 -0.114 0.000 1.094 317 L CA 1.580 56.352 54.840 -0.113 0.000 0.763 317 L CB -0.594 41.392 42.059 -0.123 0.000 0.908 317 L HN 0.338 nan 8.230 nan 0.000 0.437 318 T N 0.038 114.505 114.554 -0.145 0.000 2.821 318 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 318 T C 1.895 176.500 174.700 -0.158 0.000 1.046 318 T CA 1.040 63.061 62.100 -0.132 0.000 1.139 318 T CB -0.127 68.659 68.868 -0.137 0.000 0.871 318 T HN 0.214 nan 8.240 nan 0.000 0.454 319 L N 0.385 121.451 121.223 -0.261 0.000 2.217 319 L HA 0.105 4.444 4.340 -0.001 0.000 0.211 319 L C 1.989 178.775 176.870 -0.140 0.000 1.107 319 L CA 0.819 55.468 54.840 -0.317 0.000 0.783 319 L CB -0.481 41.182 42.059 -0.661 0.000 0.919 319 L HN 0.250 nan 8.230 nan 0.000 0.442 320 L N -0.486 120.674 121.223 -0.104 0.000 2.599 320 L HA 0.130 4.469 4.340 -0.001 0.000 0.230 320 L C 1.518 178.379 176.870 -0.016 0.000 1.141 320 L CA 0.650 55.468 54.840 -0.037 0.000 0.877 320 L CB -0.181 41.861 42.059 -0.028 0.000 1.009 320 L HN 0.480 nan 8.230 nan 0.000 0.447 321 G N -0.898 107.886 108.800 -0.026 0.000 2.238 321 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 321 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 321 G C 0.821 175.715 174.900 -0.010 0.000 0.996 321 G CA -0.218 44.878 45.100 -0.006 0.000 0.632 321 G HN 0.547 nan 8.290 nan 0.000 0.503 322 G N 1.290 110.078 108.800 -0.021 0.000 2.334 322 G HA2 0.079 4.039 3.960 -0.001 0.000 0.279 322 G HA3 0.079 4.039 3.960 -0.001 0.000 0.279 322 G C -0.544 174.353 174.900 -0.004 0.000 0.918 322 G CA 0.583 45.672 45.100 -0.019 0.000 1.314 322 G HN 1.026 nan 8.290 nan 0.000 0.463 334 R N 1.474 121.988 120.500 0.023 0.000 2.594 334 R HA 0.366 4.705 4.340 -0.001 0.000 0.272 334 R C -2.054 174.266 176.300 0.034 0.000 1.074 334 R CA -0.770 55.346 56.100 0.027 0.000 1.105 334 R CB 0.043 30.359 30.300 0.026 0.000 1.008 334 R HN 0.459 nan 8.270 nan 0.000 0.472 335 P HA 0.039 nan 4.420 nan 0.000 0.270 335 P C -0.814 176.519 177.300 0.054 0.000 1.223 335 P CA -0.073 63.053 63.100 0.043 0.000 0.785 335 P CB 0.791 32.514 31.700 0.038 0.000 0.923 336 T N 0.960 115.554 114.554 0.065 0.000 2.824 336 T HA 0.412 4.761 4.350 -0.001 0.000 0.282 336 T C -0.482 174.277 174.700 0.098 0.000 0.993 336 T CA -0.405 61.743 62.100 0.081 0.000 0.967 336 T CB 1.053 69.972 68.868 0.085 0.000 0.960 336 T HN 0.088 nan 8.240 nan 0.000 0.441 337 V N 2.521 122.499 119.914 0.108 0.000 2.487 337 V HA 0.746 4.866 4.120 -0.001 0.000 0.298 337 V C -0.084 176.093 176.094 0.138 0.000 1.028 337 V CA -1.012 61.361 62.300 0.122 0.000 0.860 337 V CB 1.699 33.586 31.823 0.106 0.000 0.991 337 V HN 1.062 nan 8.190 nan 0.000 0.427 338 A N 6.010 128.930 122.820 0.167 0.000 2.252 338 A HA 0.716 5.036 4.320 -0.001 0.000 0.309 338 A C -0.770 176.891 177.584 0.128 0.000 1.285 338 A CA -0.369 51.756 52.037 0.145 0.000 0.900 338 A CB 0.371 19.509 19.000 0.229 0.000 1.157 338 A HN 0.611 nan 8.150 nan 0.000 0.536 339 L N 4.013 125.289 121.223 0.088 0.000 2.272 339 L HA 0.463 4.803 4.340 -0.001 0.000 0.289 339 L C -0.678 176.248 176.870 0.094 0.000 1.032 339 L CA -0.219 54.671 54.840 0.083 0.000 0.810 339 L CB 0.919 43.002 42.059 0.041 0.000 1.205 339 L HN 0.640 nan 8.230 nan 0.000 0.422 340 L N 4.920 126.227 121.223 0.141 0.000 2.295 340 L HA 0.459 4.798 4.340 -0.001 0.000 0.281 340 L C -0.570 176.434 176.870 0.225 0.000 1.018 340 L CA -0.353 54.632 54.840 0.240 0.000 0.841 340 L CB 1.381 43.569 42.059 0.214 0.000 1.218 340 L HN 0.516 nan 8.230 nan 0.000 0.424 341 C N 1.919 121.316 119.300 0.160 0.000 2.456 341 C HA 0.815 5.275 4.460 -0.001 0.000 0.325 341 C C 1.011 175.987 174.990 -0.022 0.000 1.217 341 C CA -0.683 58.362 59.018 0.046 0.000 1.687 341 C CB 1.428 29.116 27.740 -0.087 0.000 2.270 341 C HN 0.915 nan 8.230 nan 0.000 0.499 342 G N 1.784 110.519 108.800 -0.108 0.000 2.477 342 G HA2 0.589 4.548 3.960 -0.001 0.000 0.304 342 G HA3 0.589 4.548 3.960 -0.001 0.000 0.304 342 G C -2.471 171.845 174.900 -0.974 0.000 1.175 342 G CA -0.934 43.905 45.100 -0.435 0.000 0.907 342 G HN 0.576 nan 8.290 nan 0.000 0.509 343 P HA 0.142 nan 4.420 nan 0.000 0.231 343 P C -0.968 175.941 177.300 -0.652 0.000 1.756 343 P CA 0.334 62.771 63.100 -1.105 0.000 0.990 343 P CB -0.524 30.237 31.700 -1.564 0.000 1.973 344 H N -2.979 115.954 119.070 -0.229 0.000 2.902 344 H HA 0.178 4.733 4.556 -0.001 0.000 0.297 344 H C 0.517 175.816 175.328 -0.048 0.000 1.406 344 H CA -0.937 55.049 56.048 -0.104 0.000 1.134 344 H CB -0.065 29.667 29.762 -0.049 0.000 1.833 344 H HN -0.242 nan 8.280 nan 0.000 0.527 345 V N 0.291 120.332 119.914 0.211 0.000 2.407 345 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 345 V C 1.708 177.903 176.094 0.168 0.000 1.055 345 V CA 2.175 64.556 62.300 0.135 0.000 1.049 345 V CB -0.733 31.144 31.823 0.091 0.000 0.662 345 V HN 0.657 nan 8.190 nan 0.000 0.455 346 K N 0.975 121.525 120.400 0.250 0.000 2.097 346 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 346 K C 2.074 178.822 176.600 0.246 0.000 1.049 346 K CA 1.470 57.889 56.287 0.221 0.000 0.933 346 K CB -1.358 31.215 32.500 0.121 0.000 0.717 346 K HN 0.581 nan 8.250 nan 0.000 0.442 347 G N 0.212 109.185 108.800 0.289 0.000 2.402 347 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 347 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 347 G C 1.641 176.539 174.900 -0.004 0.000 1.162 347 G CA 0.952 46.064 45.100 0.021 0.000 0.777 347 G HN 0.368 nan 8.290 nan 0.000 0.539 348 A N 0.509 123.339 122.820 0.016 0.000 1.940 348 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 348 A C 2.323 179.932 177.584 0.042 0.000 1.176 348 A CA 1.973 54.020 52.037 0.017 0.000 0.631 348 A CB -0.417 18.603 19.000 0.033 0.000 0.814 348 A HN 0.473 nan 8.150 nan 0.000 0.446 349 Q N -0.854 118.987 119.800 0.069 0.000 2.084 349 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 349 Q C 2.251 178.295 176.000 0.074 0.000 0.978 349 Q CA 1.215 57.065 55.803 0.078 0.000 0.844 349 Q CB -0.480 28.311 28.738 0.089 0.000 0.898 349 Q HN 0.688 nan 8.270 nan 0.000 0.426 350 G N 1.131 109.970 108.800 0.064 0.000 2.440 350 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 350 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 350 G C 1.413 176.324 174.900 0.018 0.000 1.154 350 G CA 0.756 45.886 45.100 0.050 0.000 0.767 350 G HN 0.237 nan 8.290 nan 0.000 0.552 351 I N 0.629 121.181 120.570 -0.029 0.000 2.226 351 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 351 I C 2.985 179.131 176.117 0.048 0.000 1.100 351 I CA 1.168 62.415 61.300 -0.089 0.000 1.374 351 I CB -0.305 37.608 38.000 -0.146 0.000 1.057 351 I HN 0.246 nan 8.210 nan 0.000 0.413 352 S N 0.124 115.870 115.700 0.077 0.000 2.353 352 S HA -0.295 4.174 4.470 -0.001 0.000 0.222 352 S C 2.350 177.085 174.600 0.227 0.000 1.035 352 S CA 1.946 60.227 58.200 0.136 0.000 1.025 352 S CB -0.607 62.684 63.200 0.151 0.000 0.902 352 S HN 0.643 nan 8.310 nan 0.000 0.440 353 C N 1.322 120.734 119.300 0.186 0.000 2.413 353 C HA 0.021 4.480 4.460 -0.001 0.000 0.276 353 C C 2.821 177.924 174.990 0.190 0.000 1.248 353 C CA 1.221 60.347 59.018 0.181 0.000 1.742 353 C CB -1.870 25.933 27.740 0.104 0.000 2.017 353 C HN 0.720 nan 8.230 nan 0.000 0.481 354 G N 0.000 108.907 108.800 0.177 0.000 2.440 354 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 354 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 354 G C 1.821 176.929 174.900 0.347 0.000 1.154 354 G CA 0.936 46.194 45.100 0.264 0.000 0.767 354 G HN 0.743 nan 8.290 nan 0.000 0.552 355 R N -0.457 120.236 120.500 0.321 0.000 2.081 355 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 355 R C 2.296 178.586 176.300 -0.017 0.000 1.131 355 R CA 1.481 57.648 56.100 0.113 0.000 0.960 355 R CB -0.572 29.736 30.300 0.013 0.000 0.856 355 R HN 0.419 nan 8.270 nan 0.000 0.436 356 H N 0.675 119.817 119.070 0.119 0.000 2.387 356 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 356 H C 2.253 177.678 175.328 0.161 0.000 1.090 356 H CA 1.664 57.787 56.048 0.125 0.000 1.332 356 H CB -0.087 29.722 29.762 0.078 0.000 1.386 356 H HN 0.252 nan 8.280 nan 0.000 0.516 357 L N 0.154 121.510 121.223 0.222 0.000 2.017 357 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 357 L C 2.927 179.879 176.870 0.137 0.000 1.073 357 L CA 0.972 55.907 54.840 0.158 0.000 0.745 357 L CB -0.506 41.625 42.059 0.121 0.000 0.894 357 L HN 0.199 nan 8.230 nan 0.000 0.432 358 A N 0.218 123.090 122.820 0.086 0.000 1.940 358 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 358 A C 1.976 179.547 177.584 -0.022 0.000 1.176 358 A CA 1.903 53.936 52.037 -0.007 0.000 0.631 358 A CB -0.590 18.323 19.000 -0.144 0.000 0.814 358 A HN 0.451 nan 8.150 nan 0.000 0.446 359 N N -0.117 118.583 118.700 -0.000 0.000 2.364 359 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 359 N C 0.650 176.069 175.510 -0.151 0.000 1.022 359 N CA 0.957 53.969 53.050 -0.064 0.000 0.883 359 N CB -0.399 38.066 38.487 -0.038 0.000 0.965 359 N HN 0.643 nan 8.380 nan 0.000 0.438 360 H N 0.572 119.645 119.070 0.006 0.000 2.550 360 H HA 0.094 4.649 4.556 -0.001 0.000 0.304 360 H C -0.319 175.009 175.328 0.000 0.000 1.086 360 H CA -0.151 55.901 56.048 0.006 0.000 1.089 360 H CB 0.332 30.102 29.762 0.014 0.000 1.528 360 H HN 0.030 nan 8.280 nan 0.000 0.539 361 D N 0.024 120.449 120.400 0.042 0.000 3.076 361 D HA -0.150 4.490 4.640 -0.001 0.000 0.218 361 D C 0.156 176.479 176.300 0.038 0.000 1.156 361 D CA 0.397 54.410 54.000 0.022 0.000 0.921 361 D CB -1.493 39.315 40.800 0.014 0.000 1.113 361 D HN 0.161 nan 8.370 nan 0.000 0.418 362 V N 0.997 120.946 119.914 0.057 0.000 2.583 362 V HA 0.051 4.171 4.120 -0.001 0.000 0.287 362 V C 1.129 177.251 176.094 0.048 0.000 1.051 362 V CA -0.148 62.186 62.300 0.056 0.000 1.010 362 V CB 1.508 33.373 31.823 0.070 0.000 0.988 362 V HN 0.001 nan 8.190 nan 0.000 0.478 363 Q N 3.106 122.936 119.800 0.050 0.000 2.324 363 Q HA 0.303 4.642 4.340 -0.001 0.000 0.257 363 Q C -0.869 175.179 176.000 0.080 0.000 1.080 363 Q CA -0.179 55.655 55.803 0.052 0.000 0.907 363 Q CB 1.096 29.865 28.738 0.051 0.000 1.274 363 Q HN 0.584 nan 8.270 nan 0.000 0.434 364 V N 5.000 124.971 119.914 0.095 0.000 2.398 364 V HA 0.374 4.493 4.120 -0.001 0.000 0.286 364 V C -0.262 175.951 176.094 0.198 0.000 1.026 364 V CA -0.714 61.684 62.300 0.163 0.000 0.868 364 V CB 1.152 33.119 31.823 0.241 0.000 0.982 364 V HN 0.553 nan 8.190 nan 0.000 0.443 365 I N 6.074 126.742 120.570 0.164 0.000 2.355 365 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 365 I C -0.473 175.707 176.117 0.105 0.000 0.999 365 I CA -0.326 61.058 61.300 0.140 0.000 1.163 365 I CB 1.559 39.608 38.000 0.082 0.000 1.316 365 I HN 0.507 nan 8.210 nan 0.000 0.454 366 L N 7.356 128.629 121.223 0.084 0.000 2.265 366 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 366 L C -1.097 175.750 176.870 -0.038 0.000 1.033 366 L CA -0.141 54.657 54.840 -0.069 0.000 0.814 366 L CB 0.646 42.437 42.059 -0.445 0.000 1.203 366 L HN 0.456 nan 8.230 nan 0.000 0.423 367 F N 6.709 126.567 119.950 -0.152 0.000 2.411 367 F HA 0.661 5.188 4.527 -0.001 0.000 0.350 367 F C -1.254 174.471 175.800 -0.124 0.000 1.114 367 F CA -0.560 57.352 58.000 -0.146 0.000 1.135 367 F CB 1.267 40.157 39.000 -0.184 0.000 1.120 367 F HN 0.561 nan 8.300 nan 0.000 0.495 368 L N 9.660 130.369 121.223 -0.856 0.000 2.476 368 L HA 0.619 4.959 4.340 -0.001 0.000 0.269 368 L C -2.625 173.656 176.870 -0.983 0.000 0.965 368 L CA -2.084 52.256 54.840 -0.833 0.000 0.845 368 L CB 1.950 43.764 42.059 -0.408 0.000 1.259 368 L HN 0.395 nan 8.230 nan 0.000 0.403 369 P HA 0.102 nan 4.420 nan 0.000 0.274 369 P C -0.856 176.240 177.300 -0.341 0.000 1.237 369 P CA -0.263 62.405 63.100 -0.720 0.000 0.793 369 P CB 0.779 31.938 31.700 -0.903 0.000 0.977 370 N N 0.577 119.157 118.700 -0.200 0.000 2.503 370 N HA 0.327 5.067 4.740 -0.001 0.000 0.267 370 N C -0.260 175.268 175.510 0.030 0.000 1.214 370 N CA 0.359 53.353 53.050 -0.093 0.000 0.959 370 N CB 0.268 38.676 38.487 -0.132 0.000 1.142 370 N HN 0.440 nan 8.380 nan 0.000 0.455 371 F N -2.567 117.252 119.950 -0.219 0.000 2.779 371 F HA 0.399 4.926 4.527 -0.001 0.000 0.316 371 F C 0.538 176.265 175.800 -0.121 0.000 1.164 371 F CA -1.044 56.848 58.000 -0.180 0.000 0.924 371 F CB 0.386 39.258 39.000 -0.213 0.000 1.348 371 F HN 0.126 nan 8.300 nan 0.000 0.467 372 V N -1.903 118.001 119.914 -0.017 0.000 3.048 372 V HA 0.334 4.453 4.120 -0.001 0.000 0.241 372 V C 0.578 176.644 176.094 -0.046 0.000 1.129 372 V CA 0.522 62.766 62.300 -0.093 0.000 1.128 372 V CB -0.208 31.595 31.823 -0.034 0.000 0.849 372 V HN 0.720 nan 8.190 nan 0.000 0.475 373 K N 2.279 122.750 120.400 0.119 0.000 2.220 373 K HA 0.304 4.623 4.320 -0.001 0.000 0.283 373 K C 0.051 176.787 176.600 0.226 0.000 1.098 373 K CA -0.395 55.972 56.287 0.133 0.000 0.928 373 K CB 0.134 32.713 32.500 0.131 0.000 1.214 373 K HN 0.251 nan 8.250 nan 0.000 0.442 374 M N 3.602 123.249 119.600 0.079 0.000 2.245 374 M HA 0.131 4.610 4.480 -0.001 0.000 0.330 374 M C -0.361 176.030 176.300 0.153 0.000 1.098 374 M CA -0.317 55.042 55.300 0.098 0.000 1.172 374 M CB 0.286 32.863 32.600 -0.039 0.000 1.467 374 M HN 0.452 nan 8.290 nan 0.000 0.454 375 L N 1.372 122.705 121.223 0.183 0.000 2.381 375 L HA 0.269 4.608 4.340 -0.001 0.000 0.274 375 L C 1.108 178.023 176.870 0.075 0.000 0.988 375 L CA 0.044 54.952 54.840 0.113 0.000 0.824 375 L CB 1.408 43.527 42.059 0.100 0.000 1.263 375 L HN 0.821 nan 8.230 nan 0.000 0.410 376 E N 1.019 121.249 120.200 0.049 0.000 2.065 376 E HA -0.267 4.082 4.350 -0.001 0.000 0.201 376 E C 1.658 178.279 176.600 0.035 0.000 1.016 376 E CA 2.224 58.645 56.400 0.034 0.000 0.818 376 E CB 0.260 29.976 29.700 0.026 0.000 0.749 376 E HN 0.868 nan 8.360 nan 0.000 0.453 377 S N 0.440 116.163 115.700 0.038 0.000 2.368 377 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 377 S C 2.073 176.692 174.600 0.033 0.000 1.030 377 S CA 1.183 59.405 58.200 0.036 0.000 0.999 377 S CB -0.434 62.790 63.200 0.040 0.000 0.844 377 S HN 0.248 nan 8.310 nan 0.000 0.459 378 I N 2.557 123.150 120.570 0.038 0.000 2.142 378 I HA -0.150 4.019 4.170 -0.001 0.000 0.240 378 I C 2.733 178.873 176.117 0.037 0.000 1.078 378 I CA 1.771 63.093 61.300 0.036 0.000 1.343 378 I CB -2.122 35.925 38.000 0.080 0.000 1.046 378 I HN 0.372 nan 8.210 nan 0.000 0.405 379 T N 1.751 116.331 114.554 0.043 0.000 2.635 379 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 379 T C 1.707 176.417 174.700 0.017 0.000 1.040 379 T CA 1.770 63.882 62.100 0.020 0.000 1.156 379 T CB -0.349 68.526 68.868 0.012 0.000 0.863 379 T HN 0.291 nan 8.240 nan 0.000 0.430 380 N N 0.894 119.606 118.700 0.021 0.000 2.120 380 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 380 N C 1.953 177.480 175.510 0.028 0.000 1.024 380 N CA 0.871 53.934 53.050 0.021 0.000 0.852 380 N CB -0.315 38.185 38.487 0.022 0.000 1.003 380 N HN 0.403 nan 8.380 nan 0.000 0.424 381 E N 0.935 121.153 120.200 0.030 0.000 2.072 381 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 381 E C 2.252 178.889 176.600 0.061 0.000 0.985 381 E CA 0.346 56.769 56.400 0.039 0.000 0.801 381 E CB -0.296 29.419 29.700 0.025 0.000 0.750 381 E HN 0.377 nan 8.360 nan 0.000 0.452 382 L N 0.680 121.926 121.223 0.039 0.000 2.083 382 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 382 L C 2.679 179.608 176.870 0.097 0.000 1.083 382 L CA 0.961 55.838 54.840 0.062 0.000 0.752 382 L CB -0.411 41.654 42.059 0.009 0.000 0.899 382 L HN 0.099 nan 8.230 nan 0.000 0.433 383 S N 0.176 115.907 115.700 0.053 0.000 2.370 383 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 383 S C 1.974 176.597 174.600 0.038 0.000 1.033 383 S CA 1.298 59.520 58.200 0.035 0.000 1.011 383 S CB -0.136 63.074 63.200 0.016 0.000 0.852 383 S HN 0.306 nan 8.310 nan 0.000 0.457 384 L N -0.428 120.822 121.223 0.045 0.000 2.072 384 L HA 0.036 4.376 4.340 -0.001 0.000 0.205 384 L C 2.263 179.155 176.870 0.035 0.000 1.079 384 L CA 1.365 56.218 54.840 0.022 0.000 0.752 384 L CB -0.548 41.513 42.059 0.003 0.000 0.906 384 L HN 0.367 nan 8.230 nan 0.000 0.436 385 F N 0.429 120.350 119.950 -0.049 0.000 2.216 385 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 385 F C 2.551 178.329 175.800 -0.036 0.000 1.085 385 F CA 1.408 59.382 58.000 -0.044 0.000 1.326 385 F CB -0.047 38.933 39.000 -0.034 0.000 1.027 385 F HN -0.063 nan 8.300 nan 0.000 0.497 386 S N -0.171 115.600 115.700 0.118 0.000 2.442 386 S HA -0.137 4.333 4.470 -0.001 0.000 0.236 386 S C 1.639 176.199 174.600 -0.067 0.000 1.007 386 S CA 0.904 59.123 58.200 0.033 0.000 0.965 386 S CB -0.225 63.004 63.200 0.049 0.000 0.773 386 S HN 0.283 nan 8.310 nan 0.000 0.504 387 K N 1.751 122.099 120.400 -0.086 0.000 2.404 387 K HA 0.112 4.432 4.320 -0.001 0.000 0.194 387 K C 1.057 177.568 176.600 -0.148 0.000 1.023 387 K CA 0.169 56.398 56.287 -0.095 0.000 1.094 387 K CB -0.017 32.444 32.500 -0.065 0.000 0.841 387 K HN 0.572 nan 8.250 nan 0.000 0.523 388 T N -0.961 113.444 114.554 -0.249 0.000 2.852 388 T HA 0.082 4.431 4.350 -0.001 0.000 0.281 388 T C 1.172 175.707 174.700 -0.275 0.000 0.993 388 T CA -0.607 61.315 62.100 -0.297 0.000 0.933 388 T CB 1.052 69.650 68.868 -0.450 0.000 1.187 388 T HN 0.036 nan 8.240 nan 0.000 0.559 389 Q N -0.047 119.611 119.800 -0.236 0.000 2.403 389 Q HA 0.202 4.541 4.340 -0.001 0.000 0.203 389 Q C 0.928 176.811 176.000 -0.196 0.000 0.932 389 Q CA -0.002 55.700 55.803 -0.170 0.000 0.945 389 Q CB -0.957 27.718 28.738 -0.105 0.000 1.045 389 Q HN 0.792 nan 8.270 nan 0.000 0.511 390 G N 1.372 109.936 108.800 -0.392 0.000 2.614 390 G HA2 0.078 4.038 3.960 -0.001 0.000 0.239 390 G HA3 0.078 4.038 3.960 -0.001 0.000 0.239 390 G C -1.005 173.842 174.900 -0.089 0.000 1.240 390 G CA -0.341 44.534 45.100 -0.374 0.000 0.842 390 G HN 0.336 nan 8.290 nan 0.000 0.584 391 Q N -0.244 119.670 119.800 0.190 0.000 2.333 391 Q HA 0.298 4.638 4.340 -0.001 0.000 0.265 391 Q C -0.455 175.731 176.000 0.310 0.000 0.989 391 Q CA -0.566 55.356 55.803 0.198 0.000 0.842 391 Q CB 1.188 29.993 28.738 0.112 0.000 1.262 391 Q HN 0.630 nan 8.270 nan 0.000 0.451 392 Q N 3.432 123.391 119.800 0.265 0.000 2.278 392 Q HA 0.518 4.857 4.340 -0.001 0.000 0.257 392 Q C -1.152 174.873 176.000 0.041 0.000 0.928 392 Q CA -0.572 55.301 55.803 0.116 0.000 0.932 392 Q CB 1.406 30.195 28.738 0.086 0.000 1.221 392 Q HN 0.575 nan 8.270 nan 0.000 0.434 393 V N 0.717 120.633 119.914 0.005 0.000 3.040 393 V HA 0.642 4.761 4.120 -0.001 0.000 0.312 393 V C 0.042 176.115 176.094 -0.035 0.000 1.115 393 V CA -0.047 62.264 62.300 0.018 0.000 0.998 393 V CB 1.833 33.695 31.823 0.064 0.000 1.042 393 V HN 0.843 nan 8.190 nan 0.000 0.433 394 S N 0.237 115.928 115.700 -0.016 0.000 2.578 394 S HA 0.302 4.771 4.470 -0.001 0.000 0.228 394 S C 0.737 175.440 174.600 0.173 0.000 1.022 394 S CA 0.439 58.581 58.200 -0.097 0.000 0.967 394 S CB 0.176 63.303 63.200 -0.121 0.000 0.914 394 S HN 1.341 nan 8.310 nan 0.000 0.515 395 S N 0.707 116.543 115.700 0.227 0.000 2.475 395 S HA 0.602 5.072 4.470 -0.001 0.000 0.298 395 S C 0.698 175.371 174.600 0.121 0.000 1.119 395 S CA -0.825 57.505 58.200 0.215 0.000 1.085 395 S CB 0.895 64.153 63.200 0.096 0.000 1.028 395 S HN 0.390 nan 8.310 nan 0.000 0.489 396 L N 3.912 125.088 121.223 -0.078 0.000 2.201 396 L HA 0.008 4.347 4.340 -0.001 0.000 0.212 396 L C 2.137 178.853 176.870 -0.257 0.000 1.105 396 L CA 0.667 55.238 54.840 -0.449 0.000 0.775 396 L CB -0.227 41.533 42.059 -0.498 0.000 0.913 396 L HN 0.580 nan 8.230 nan 0.000 0.440 397 K N -0.180 120.186 120.400 -0.057 0.000 2.283 397 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 397 K C 1.206 177.817 176.600 0.019 0.000 1.048 397 K CA 0.917 57.216 56.287 0.020 0.000 0.948 397 K CB -0.266 32.259 32.500 0.042 0.000 0.742 397 K HN 0.267 nan 8.250 nan 0.000 0.458 398 D N 0.526 120.920 120.400 -0.009 0.000 2.347 398 D HA 0.028 4.667 4.640 -0.001 0.000 0.215 398 D C 0.633 176.927 176.300 -0.010 0.000 0.976 398 D CA 0.260 54.264 54.000 0.007 0.000 0.884 398 D CB 0.113 40.927 40.800 0.022 0.000 0.915 398 D HN 0.099 nan 8.370 nan 0.000 0.526 399 L N 1.100 122.268 121.223 -0.092 0.000 2.453 399 L HA 0.244 4.583 4.340 -0.001 0.000 0.261 399 L C -1.846 175.117 176.870 0.156 0.000 1.179 399 L CA -1.831 52.954 54.840 -0.092 0.000 0.813 399 L CB -0.007 41.684 42.059 -0.613 0.000 1.110 399 L HN -0.249 nan 8.230 nan 0.000 0.466 400 P HA -0.034 nan 4.420 nan 0.000 0.266 400 P C 0.254 177.722 177.300 0.280 0.000 1.186 400 P CA 0.277 63.519 63.100 0.237 0.000 0.767 400 P CB 0.459 32.294 31.700 0.225 0.000 0.820 401 T N -1.014 113.637 114.554 0.161 0.000 3.014 401 T HA 0.007 4.356 4.350 -0.001 0.000 0.263 401 T C 0.910 175.637 174.700 0.045 0.000 1.078 401 T CA 0.617 62.782 62.100 0.108 0.000 1.135 401 T CB -0.151 68.760 68.868 0.072 0.000 0.895 401 T HN 0.582 nan 8.240 nan 0.000 0.480 402 S N 1.572 117.303 115.700 0.052 0.000 2.687 402 S HA 0.531 5.000 4.470 -0.001 0.000 0.283 402 S C -3.099 171.507 174.600 0.010 0.000 1.170 402 S CA -1.827 56.385 58.200 0.018 0.000 1.008 402 S CB 0.938 64.155 63.200 0.028 0.000 1.026 402 S HN -0.099 nan 8.310 nan 0.000 0.541 403 P HA 0.168 nan 4.420 nan 0.000 0.267 403 P C 0.220 177.540 177.300 0.033 0.000 1.205 403 P CA -0.430 62.656 63.100 -0.024 0.000 0.765 403 P CB 0.267 31.949 31.700 -0.030 0.000 0.828 404 V N 0.822 120.777 119.914 0.068 0.000 3.596 404 V HA 0.223 4.343 4.120 -0.001 0.000 0.288 404 V C 1.041 177.187 176.094 0.086 0.000 1.021 404 V CA 0.075 62.438 62.300 0.103 0.000 1.020 404 V CB 0.477 32.400 31.823 0.167 0.000 1.243 404 V HN 0.380 nan 8.190 nan 0.000 0.433 405 D N -0.508 119.947 120.400 0.092 0.000 2.213 405 D HA 0.166 4.805 4.640 -0.001 0.000 0.205 405 D C 0.087 176.455 176.300 0.113 0.000 0.961 405 D CA 1.301 55.353 54.000 0.087 0.000 0.853 405 D CB 0.660 41.503 40.800 0.071 0.000 0.967 405 D HN 0.379 nan 8.370 nan 0.000 0.496 406 L N 0.548 121.847 121.223 0.126 0.000 2.526 406 L HA 0.266 4.605 4.340 -0.001 0.000 0.263 406 L C -1.524 175.449 176.870 0.172 0.000 0.943 406 L CA -0.661 54.272 54.840 0.156 0.000 0.859 406 L CB 2.353 44.478 42.059 0.110 0.000 1.313 406 L HN -0.366 nan 8.230 nan 0.000 0.406 407 V N 6.030 126.064 119.914 0.199 0.000 2.394 407 V HA 0.501 4.620 4.120 -0.001 0.000 0.282 407 V C 0.066 176.278 176.094 0.196 0.000 1.031 407 V CA -0.282 62.148 62.300 0.217 0.000 0.881 407 V CB 1.494 33.459 31.823 0.236 0.000 0.982 407 V HN 0.579 nan 8.190 nan 0.000 0.451 408 I N 4.677 125.349 120.570 0.169 0.000 2.330 408 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 408 I C -0.118 176.089 176.117 0.150 0.000 1.001 408 I CA -0.384 61.004 61.300 0.146 0.000 1.193 408 I CB 1.435 39.501 38.000 0.110 0.000 1.345 408 I HN 0.578 nan 8.210 nan 0.000 0.461 409 N N 6.084 124.877 118.700 0.155 0.000 2.426 409 N HA 0.292 5.032 4.740 -0.001 0.000 0.257 409 N C -0.731 174.876 175.510 0.163 0.000 1.002 409 N CA -0.377 52.769 53.050 0.159 0.000 0.942 409 N CB 0.978 39.554 38.487 0.149 0.000 1.112 409 N HN 0.575 nan 8.380 nan 0.000 0.499 410 C N 4.287 123.697 119.300 0.184 0.000 2.913 410 C HA 0.284 4.743 4.460 -0.001 0.000 0.246 410 C C 1.772 176.950 174.990 0.313 0.000 1.857 410 C CA -0.472 58.672 59.018 0.209 0.000 1.690 410 C CB -1.448 26.389 27.740 0.162 0.000 3.235 410 C HN 0.782 nan 8.230 nan 0.000 0.475 411 L N 0.147 121.573 121.223 0.338 0.000 2.131 411 L HA 0.053 4.392 4.340 -0.001 0.000 0.206 411 L C 1.009 178.256 176.870 0.628 0.000 1.087 411 L CA 1.481 56.612 54.840 0.485 0.000 0.767 411 L CB -0.043 42.248 42.059 0.387 0.000 0.917 411 L HN 0.383 nan 8.230 nan 0.000 0.441 412 D N -1.561 119.085 120.400 0.410 0.000 2.268 412 D HA 0.328 4.967 4.640 -0.001 0.000 0.249 412 D C -1.173 175.033 176.300 -0.157 0.000 1.008 412 D CA -0.316 53.776 54.000 0.153 0.000 0.939 412 D CB 2.173 43.025 40.800 0.085 0.000 1.170 412 D HN -0.087 nan 8.370 nan 0.000 0.468 413 C N 3.468 122.545 119.300 -0.371 0.000 2.783 413 C HA 0.493 4.953 4.460 -0.001 0.000 0.312 413 C C -1.629 173.193 174.990 -0.280 0.000 1.182 413 C CA -1.638 57.086 59.018 -0.490 0.000 1.432 413 C CB 1.659 28.820 27.740 -0.965 0.000 1.933 413 C HN 0.514 nan 8.230 nan 0.000 0.473 414 P HA -0.065 nan 4.420 nan 0.000 0.223 414 P C 0.855 177.987 177.300 -0.280 0.000 1.151 414 P CA 1.448 64.364 63.100 -0.306 0.000 0.787 414 P CB 0.190 31.632 31.700 -0.430 0.000 0.788 415 E N -0.297 119.811 120.200 -0.154 0.000 2.478 415 E HA -0.002 4.348 4.350 -0.001 0.000 0.198 415 E C -0.014 176.536 176.600 -0.084 0.000 1.046 415 E CA 0.449 56.800 56.400 -0.082 0.000 0.870 415 E CB -0.082 29.617 29.700 -0.002 0.000 0.818 415 E HN 0.360 nan 8.360 nan 0.000 0.527 416 N N 0.902 119.533 118.700 -0.114 0.000 2.626 416 N HA 0.025 4.764 4.740 -0.001 0.000 0.249 416 N C 0.288 175.700 175.510 -0.163 0.000 1.021 416 N CA -0.042 52.963 53.050 -0.075 0.000 0.886 416 N CB 2.100 40.587 38.487 0.000 0.000 1.149 416 N HN -0.126 nan 8.380 nan 0.000 0.517 417 V N 1.439 121.196 119.914 -0.262 0.000 2.809 417 V HA -0.002 4.117 4.120 -0.001 0.000 0.256 417 V C 0.600 176.385 176.094 -0.515 0.000 1.080 417 V CA 1.441 63.470 62.300 -0.452 0.000 1.102 417 V CB -0.411 31.047 31.823 -0.608 0.000 0.705 417 V HN 0.437 nan 8.190 nan 0.000 0.475 418 F N -1.261 118.640 119.950 -0.080 0.000 2.727 418 F HA 0.231 4.758 4.527 -0.001 0.000 0.302 418 F C 1.597 177.340 175.800 -0.094 0.000 1.097 418 F CA 0.178 58.137 58.000 -0.068 0.000 1.330 418 F CB -0.177 38.806 39.000 -0.028 0.000 1.084 418 F HN 0.146 nan 8.300 nan 0.000 0.578 419 L N 1.004 122.216 121.223 -0.019 0.000 2.042 419 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 419 L C 2.270 178.897 176.870 -0.406 0.000 1.076 419 L CA 1.925 56.694 54.840 -0.118 0.000 0.749 419 L CB -0.448 41.523 42.059 -0.146 0.000 0.893 419 L HN 0.027 nan 8.230 nan 0.000 0.432 420 R N -0.573 119.629 120.500 -0.496 0.000 2.235 420 R HA -0.080 4.260 4.340 -0.001 0.000 0.213 420 R C 1.391 177.603 176.300 -0.147 0.000 1.059 420 R CA 0.983 56.745 56.100 -0.564 0.000 0.997 420 R CB -0.358 29.727 30.300 -0.360 0.000 0.884 420 R HN 0.434 nan 8.270 nan 0.000 0.462 421 D N 0.658 121.020 120.400 -0.063 0.000 2.317 421 D HA -0.052 4.588 4.640 -0.001 0.000 0.211 421 D C 0.350 176.668 176.300 0.031 0.000 0.966 421 D CA 0.753 54.769 54.000 0.027 0.000 0.876 421 D CB 0.121 40.980 40.800 0.100 0.000 0.927 421 D HN 0.135 nan 8.370 nan 0.000 0.519 422 Q N 0.834 120.630 119.800 -0.007 0.000 2.313 422 Q HA 0.070 4.410 4.340 -0.001 0.000 0.266 422 Q C -1.581 174.409 176.000 -0.017 0.000 0.989 422 Q CA -1.311 54.507 55.803 0.024 0.000 0.890 422 Q CB 1.363 30.139 28.738 0.063 0.000 1.200 422 Q HN -0.005 nan 8.270 nan 0.000 0.396 423 P HA -0.228 nan 4.420 nan 0.000 0.216 423 P C 1.301 178.663 177.300 0.104 0.000 1.154 423 P CA 1.569 64.721 63.100 0.088 0.000 0.865 423 P CB -0.271 31.507 31.700 0.130 0.000 0.789 424 W N -0.820 120.572 121.300 0.153 0.000 2.342 424 W HA -0.219 4.440 4.660 -0.001 0.000 0.297 424 W C 1.931 178.576 176.519 0.210 0.000 1.213 424 W CA 0.742 58.196 57.345 0.181 0.000 1.251 424 W CB -1.805 27.770 29.460 0.192 0.000 1.136 424 W HN 0.035 nan 8.180 nan 0.000 0.526 425 Y N 2.588 122.179 120.300 -1.182 0.000 2.184 425 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 425 Y C 2.685 178.326 175.900 -0.432 0.000 1.129 425 Y CA 2.803 60.188 58.100 -1.191 0.000 1.144 425 Y CB -0.597 37.137 38.460 -1.210 0.000 0.995 425 Y HN -0.184 nan 8.280 nan 0.000 0.513 426 K N 0.130 120.408 120.400 -0.203 0.000 2.103 426 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 426 K C 2.321 178.835 176.600 -0.143 0.000 1.048 426 K CA 1.231 57.436 56.287 -0.136 0.000 0.930 426 K CB -0.418 32.073 32.500 -0.014 0.000 0.716 426 K HN 0.415 nan 8.250 nan 0.000 0.444 427 A N 1.599 124.370 122.820 -0.082 0.000 1.902 427 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 427 A C 2.396 179.939 177.584 -0.068 0.000 1.181 427 A CA 1.854 53.874 52.037 -0.029 0.000 0.623 427 A CB -0.684 18.343 19.000 0.045 0.000 0.818 427 A HN 0.339 nan 8.150 nan 0.000 0.443 428 A N -0.632 122.098 122.820 -0.149 0.000 1.873 428 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 428 A C 2.236 179.736 177.584 -0.140 0.000 1.186 428 A CA 1.710 53.633 52.037 -0.190 0.000 0.616 428 A CB -0.974 17.957 19.000 -0.114 0.000 0.823 428 A HN 0.373 nan 8.150 nan 0.000 0.442 429 V N -0.024 119.702 119.914 -0.313 0.000 2.287 429 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 429 V C 3.081 179.115 176.094 -0.100 0.000 1.053 429 V CA 2.060 64.211 62.300 -0.249 0.000 1.027 429 V CB -1.235 30.359 31.823 -0.381 0.000 0.646 429 V HN 0.627 nan 8.190 nan 0.000 0.447 430 A N -1.147 121.624 122.820 -0.081 0.000 1.908 430 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 430 A C 1.966 179.541 177.584 -0.016 0.000 1.181 430 A CA 2.129 54.141 52.037 -0.041 0.000 0.627 430 A CB -0.996 17.989 19.000 -0.025 0.000 0.818 430 A HN 0.746 nan 8.150 nan 0.000 0.445 431 W N 0.551 121.769 121.300 -0.138 0.000 2.335 431 W HA -0.167 4.492 4.660 -0.001 0.000 0.311 431 W C 2.491 178.949 176.519 -0.102 0.000 1.213 431 W CA 2.487 59.755 57.345 -0.128 0.000 1.274 431 W CB -0.187 29.162 29.460 -0.185 0.000 1.148 431 W HN 0.366 nan 8.180 nan 0.000 0.498 432 A N 0.588 123.511 122.820 0.171 0.000 1.902 432 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 432 A C 1.813 179.304 177.584 -0.157 0.000 1.181 432 A CA 2.033 54.098 52.037 0.047 0.000 0.623 432 A CB -1.084 17.995 19.000 0.132 0.000 0.818 432 A HN 0.439 nan 8.150 nan 0.000 0.443 433 N N 0.100 118.724 118.700 -0.125 0.000 2.309 433 N HA -0.164 4.576 4.740 -0.001 0.000 0.182 433 N C 1.875 177.276 175.510 -0.183 0.000 1.018 433 N CA 1.632 54.605 53.050 -0.128 0.000 0.876 433 N CB -0.373 38.063 38.487 -0.086 0.000 0.972 433 N HN 0.908 nan 8.380 nan 0.000 0.434 434 Q N -0.455 119.184 119.800 -0.268 0.000 2.402 434 Q HA 0.107 4.447 4.340 -0.001 0.000 0.206 434 Q C 1.414 177.183 176.000 -0.386 0.000 0.919 434 Q CA 0.432 56.063 55.803 -0.286 0.000 0.923 434 Q CB -0.152 28.430 28.738 -0.259 0.000 1.048 434 Q HN 0.203 nan 8.270 nan 0.000 0.515 435 N N 1.092 119.441 118.700 -0.584 0.000 2.309 435 N HA -0.164 4.575 4.740 -0.001 0.000 0.182 435 N C 0.185 175.511 175.510 -0.306 0.000 1.018 435 N CA 1.245 53.926 53.050 -0.614 0.000 0.876 435 N CB 0.162 38.048 38.487 -1.002 0.000 0.972 435 N HN 0.261 nan 8.380 nan 0.000 0.434 436 R N -1.824 118.540 120.500 -0.226 0.000 3.415 436 R HA -0.141 4.198 4.340 -0.001 0.000 0.433 436 R C 0.322 176.569 176.300 -0.087 0.000 0.524 436 R CA 1.006 57.026 56.100 -0.132 0.000 1.484 436 R CB -2.404 27.833 30.300 -0.105 0.000 2.053 436 R HN 0.293 nan 8.270 nan 0.000 0.346 437 A N 3.790 126.563 122.820 -0.078 0.000 2.445 437 A HA 0.494 4.814 4.320 -0.001 0.000 0.242 437 A C -1.570 176.020 177.584 0.011 0.000 1.075 437 A CA -0.670 51.364 52.037 -0.004 0.000 0.777 437 A CB -0.073 18.950 19.000 0.039 0.000 1.013 437 A HN 0.064 nan 8.150 nan 0.000 0.493 438 P HA 0.280 nan 4.420 nan 0.000 0.272 438 P C -0.844 176.539 177.300 0.139 0.000 1.223 438 P CA -0.086 63.022 63.100 0.013 0.000 0.784 438 P CB 0.799 32.501 31.700 0.002 0.000 0.923 439 V N 3.606 123.563 119.914 0.072 0.000 2.417 439 V HA 0.219 4.338 4.120 -0.001 0.000 0.291 439 V C 0.267 176.548 176.094 0.311 0.000 1.024 439 V CA -0.735 61.668 62.300 0.171 0.000 0.861 439 V CB 1.259 33.138 31.823 0.094 0.000 0.985 439 V HN 0.419 nan 8.190 nan 0.000 0.436 440 L N 5.127 126.583 121.223 0.389 0.000 2.272 440 L HA 0.599 4.938 4.340 -0.001 0.000 0.289 440 L C 0.199 177.197 176.870 0.213 0.000 1.032 440 L CA 0.647 55.708 54.840 0.368 0.000 0.810 440 L CB 1.605 43.797 42.059 0.222 0.000 1.205 440 L HN 0.600 nan 8.230 nan 0.000 0.422 441 S N 6.529 122.346 115.700 0.195 0.000 2.420 441 S HA 0.544 5.013 4.470 -0.001 0.000 0.313 441 S C -0.049 174.629 174.600 0.130 0.000 1.079 441 S CA -0.371 57.920 58.200 0.151 0.000 1.104 441 S CB 0.294 63.577 63.200 0.139 0.000 0.969 441 S HN 0.533 nan 8.310 nan 0.000 0.471 442 I N 3.249 123.888 120.570 0.115 0.000 2.322 442 I HA 0.133 4.302 4.170 -0.001 0.000 0.292 442 I C 0.263 176.438 176.117 0.097 0.000 1.060 442 I CA -0.001 61.357 61.300 0.097 0.000 1.309 442 I CB 0.327 38.379 38.000 0.087 0.000 1.415 442 I HN 0.591 nan 8.210 nan 0.000 0.492 443 D N 5.692 126.144 120.400 0.086 0.000 2.746 443 D HA -0.110 4.529 4.640 -0.001 0.000 0.241 443 D C -2.272 174.063 176.300 0.058 0.000 1.140 443 D CA 0.002 54.041 54.000 0.066 0.000 0.707 443 D CB -0.069 40.770 40.800 0.065 0.000 1.034 443 D HN 0.239 nan 8.370 nan 0.000 0.423 444 P HA 0.367 nan 4.420 nan 0.000 0.277 444 P C -2.491 174.829 177.300 0.033 0.000 1.240 444 P CA -1.150 61.987 63.100 0.062 0.000 0.798 444 P CB 0.437 32.186 31.700 0.082 0.000 0.979 445 P HA 0.060 nan 4.420 nan 0.000 0.272 445 P C 1.122 178.433 177.300 0.017 0.000 1.240 445 P CA -0.304 62.784 63.100 -0.019 0.000 0.791 445 P CB 0.361 32.016 31.700 -0.075 0.000 0.978 446 V N -0.434 119.498 119.914 0.030 0.000 2.255 446 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 446 V C 1.157 177.293 176.094 0.070 0.000 1.038 446 V CA 1.802 64.147 62.300 0.076 0.000 1.008 446 V CB -1.296 30.599 31.823 0.119 0.000 0.645 446 V HN 0.563 nan 8.190 nan 0.000 0.449 454 D N 5.899 126.335 120.400 0.060 0.000 2.359 454 D HA 0.375 5.014 4.640 -0.001 0.000 0.250 454 D C 0.387 176.681 176.300 -0.010 0.000 1.264 454 D CA 0.398 54.418 54.000 0.033 0.000 0.911 454 D CB 1.201 41.977 40.800 -0.040 0.000 1.056 454 D HN 0.537 nan 8.370 nan 0.000 0.499 455 A N 3.156 125.987 122.820 0.019 0.000 2.425 455 A HA 0.090 4.410 4.320 -0.001 0.000 0.249 455 A C 1.541 179.066 177.584 -0.099 0.000 1.084 455 A CA -0.301 51.739 52.037 0.006 0.000 0.781 455 A CB 0.613 19.662 19.000 0.081 0.000 1.019 455 A HN 0.555 nan 8.150 nan 0.000 0.490 456 K N 1.883 122.138 120.400 -0.240 0.000 2.031 456 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 456 K C -0.246 176.038 176.600 -0.526 0.000 1.049 456 K CA 0.899 56.828 56.287 -0.596 0.000 0.939 456 K CB 0.053 31.818 32.500 -1.225 0.000 0.717 456 K HN 0.783 nan 8.250 nan 0.000 0.438 457 W N 0.060 121.397 121.300 0.062 0.000 2.936 457 W HA 0.427 5.087 4.660 -0.001 0.000 0.338 457 W C -0.940 175.623 176.519 0.074 0.000 1.121 457 W CA -1.006 56.394 57.345 0.092 0.000 1.209 457 W CB 1.509 30.984 29.460 0.026 0.000 1.420 457 W HN -0.189 nan 8.180 nan 0.000 0.516 458 S N 1.596 117.497 115.700 0.334 0.000 2.542 458 S HA 0.584 5.053 4.470 -0.001 0.000 0.293 458 S C -1.353 173.369 174.600 0.203 0.000 1.089 458 S CA -0.668 57.662 58.200 0.216 0.000 0.961 458 S CB 2.178 65.466 63.200 0.147 0.000 1.062 458 S HN 0.339 nan 8.310 nan 0.000 0.483 459 L N 3.202 124.510 121.223 0.141 0.000 2.318 459 L HA 0.745 5.084 4.340 -0.001 0.000 0.277 459 L C 0.012 176.946 176.870 0.107 0.000 1.008 459 L CA -0.271 54.644 54.840 0.126 0.000 0.846 459 L CB 0.348 42.456 42.059 0.082 0.000 1.220 459 L HN 0.762 nan 8.230 nan 0.000 0.423 460 A N 5.637 128.516 122.820 0.099 0.000 2.322 460 A HA 0.694 5.014 4.320 -0.001 0.000 0.269 460 A C -0.740 176.937 177.584 0.154 0.000 1.094 460 A CA -0.400 51.693 52.037 0.094 0.000 0.807 460 A CB 0.359 19.387 19.000 0.048 0.000 1.047 460 A HN 0.713 nan 8.150 nan 0.000 0.487 461 L N 1.926 123.264 121.223 0.191 0.000 2.349 461 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 461 L C 1.235 178.311 176.870 0.343 0.000 0.996 461 L CA 0.210 55.195 54.840 0.242 0.000 0.825 461 L CB 1.217 43.400 42.059 0.205 0.000 1.243 461 L HN 1.229 nan 8.230 nan 0.000 0.412 462 G N 3.860 112.850 108.800 0.317 0.000 5.229 462 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.250 462 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.250 462 G C -0.146 174.986 174.900 0.387 0.000 1.380 462 G CA 0.093 45.392 45.100 0.333 0.000 0.933 462 G HN 0.412 nan 8.290 nan 0.000 0.731 463 L N 2.019 123.457 121.223 0.357 0.000 2.445 463 L HA 0.523 4.863 4.340 -0.001 0.000 0.262 463 L C -2.334 174.729 176.870 0.322 0.000 0.974 463 L CA -2.146 52.886 54.840 0.319 0.000 0.822 463 L CB 2.967 45.218 42.059 0.321 0.000 1.339 463 L HN 0.226 nan 8.230 nan 0.000 0.409 464 P HA 0.249 nan 4.420 nan 0.000 0.278 464 P C -0.767 176.665 177.300 0.220 0.000 1.238 464 P CA -0.345 62.855 63.100 0.167 0.000 0.794 464 P CB 0.988 32.717 31.700 0.049 0.000 0.955 465 L N 3.385 124.699 121.223 0.153 0.000 2.475 465 L HA 0.256 4.596 4.340 -0.001 0.000 0.253 465 L C -1.454 175.556 176.870 0.232 0.000 1.198 465 L CA -2.011 52.926 54.840 0.162 0.000 0.814 465 L CB -0.110 42.008 42.059 0.098 0.000 1.134 465 L HN 0.260 nan 8.230 nan 0.000 0.478 466 P HA 0.103 nan 4.420 nan 0.000 0.235 466 P C -0.540 176.880 177.300 0.202 0.000 1.765 466 P CA 0.098 63.318 63.100 0.199 0.000 1.034 466 P CB -0.318 31.450 31.700 0.112 0.000 1.984 467 L N 1.012 122.400 121.223 0.275 0.000 2.453 467 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 467 L C 1.570 178.576 176.870 0.226 0.000 1.182 467 L CA 0.081 55.046 54.840 0.208 0.000 0.858 467 L CB 0.271 42.426 42.059 0.159 0.000 1.120 467 L HN 0.235 nan 8.230 nan 0.000 0.474 468 G N 1.205 110.092 108.800 0.145 0.000 2.702 468 G HA2 0.231 4.190 3.960 -0.001 0.000 0.254 468 G HA3 0.231 4.190 3.960 -0.001 0.000 0.254 468 G C 0.662 175.644 174.900 0.137 0.000 1.380 468 G CA -0.080 45.097 45.100 0.128 0.000 1.042 468 G HN 0.810 nan 8.290 nan 0.000 0.557 469 E N -1.125 119.146 120.200 0.118 0.000 2.204 469 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 469 E C 1.382 177.983 176.600 0.002 0.000 0.990 469 E CA 1.118 57.547 56.400 0.049 0.000 0.821 469 E CB -0.343 29.350 29.700 -0.011 0.000 0.750 469 E HN 0.619 nan 8.360 nan 0.000 0.477 470 H N 0.173 119.245 119.070 0.004 0.000 2.559 470 H HA 0.136 4.691 4.556 -0.001 0.000 0.273 470 H C 1.700 177.037 175.328 0.015 0.000 1.000 470 H CA 0.798 56.846 56.048 -0.001 0.000 1.195 470 H CB 0.330 30.088 29.762 -0.007 0.000 1.368 470 H HN 0.382 nan 8.280 nan 0.000 0.592 471 A N 0.768 123.666 122.820 0.132 0.000 2.169 471 A HA 0.271 4.590 4.320 -0.001 0.000 0.212 471 A C 1.818 179.449 177.584 0.079 0.000 1.153 471 A CA 0.842 52.942 52.037 0.106 0.000 0.756 471 A CB -0.210 18.855 19.000 0.109 0.000 0.813 471 A HN 0.508 nan 8.150 nan 0.000 0.471 472 G N -0.062 108.760 108.800 0.037 0.000 2.566 472 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.280 472 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.280 472 G C 0.012 174.944 174.900 0.053 0.000 1.225 472 G CA 0.204 45.304 45.100 -0.001 0.000 0.966 472 G HN 0.698 nan 8.290 nan 0.000 0.560 473 R N -0.038 120.510 120.500 0.080 0.000 2.351 473 R HA 0.451 4.791 4.340 -0.001 0.000 0.318 473 R C 0.237 176.686 176.300 0.249 0.000 1.055 473 R CA -0.069 56.130 56.100 0.165 0.000 0.968 473 R CB 0.261 30.738 30.300 0.294 0.000 0.974 473 R HN 0.395 nan 8.270 nan 0.000 0.439 474 I N 3.916 124.502 120.570 0.027 0.000 2.365 474 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 474 I C -0.310 175.709 176.117 -0.164 0.000 1.004 474 I CA -0.237 61.038 61.300 -0.041 0.000 1.311 474 I CB 0.565 38.389 38.000 -0.294 0.000 1.401 474 I HN 0.449 nan 8.210 nan 0.000 0.491 475 Y N 5.645 125.905 120.300 -0.066 0.000 2.549 475 Y HA 0.617 5.167 4.550 -0.001 0.000 0.339 475 Y C -0.531 175.354 175.900 -0.025 0.000 1.053 475 Y CA -1.071 57.003 58.100 -0.043 0.000 1.105 475 Y CB 2.001 40.467 38.460 0.009 0.000 1.258 475 Y HN 0.333 nan 8.280 nan 0.000 0.478 476 L N 2.254 123.579 121.223 0.170 0.000 2.341 476 L HA 0.617 4.956 4.340 -0.001 0.000 0.278 476 L C -1.205 175.898 176.870 0.389 0.000 1.005 476 L CA -0.665 54.305 54.840 0.217 0.000 0.818 476 L CB 1.353 43.479 42.059 0.112 0.000 1.259 476 L HN 0.821 nan 8.230 nan 0.000 0.418 477 C N 3.846 123.343 119.300 0.329 0.000 2.329 477 C HA 0.503 4.962 4.460 -0.001 0.000 0.329 477 C C -0.241 174.853 174.990 0.173 0.000 1.275 477 C CA -0.768 58.388 59.018 0.231 0.000 1.726 477 C CB 0.571 28.399 27.740 0.146 0.000 2.291 477 C HN 0.879 nan 8.230 nan 0.000 0.514 478 D N 3.402 123.660 120.400 -0.237 0.000 2.383 478 D HA 0.190 4.829 4.640 -0.001 0.000 0.252 478 D C 0.825 177.089 176.300 -0.060 0.000 1.166 478 D CA -0.072 53.656 54.000 -0.454 0.000 0.879 478 D CB 0.530 40.688 40.800 -1.071 0.000 1.164 478 D HN 0.605 nan 8.370 nan 0.000 0.462 479 I N 0.480 121.061 120.570 0.018 0.000 3.974 479 I HA 0.471 4.640 4.170 -0.001 0.000 0.334 479 I C 1.064 177.198 176.117 0.027 0.000 1.437 479 I CA -0.403 60.923 61.300 0.044 0.000 1.113 479 I CB 0.214 38.251 38.000 0.062 0.000 1.063 479 I HN 0.496 nan 8.210 nan 0.000 0.400 480 G N 2.229 111.040 108.800 0.018 0.000 2.134 480 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.209 480 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.209 480 G C -0.037 174.867 174.900 0.007 0.000 0.993 480 G CA -0.213 44.903 45.100 0.026 0.000 0.669 480 G HN 0.430 nan 8.290 nan 0.000 0.519 481 I N 2.215 122.782 120.570 -0.004 0.000 2.379 481 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 481 I C -1.527 174.602 176.117 0.019 0.000 1.063 481 I CA -1.899 59.350 61.300 -0.084 0.000 1.351 481 I CB 0.845 38.661 38.000 -0.306 0.000 1.410 481 I HN -0.082 nan 8.210 nan 0.000 0.505 482 P HA 0.025 nan 4.420 nan 0.000 0.272 482 P C 0.459 177.831 177.300 0.121 0.000 1.223 482 P CA -0.359 62.769 63.100 0.047 0.000 0.784 482 P CB 0.662 32.357 31.700 -0.008 0.000 0.923 483 Q N 1.409 121.315 119.800 0.177 0.000 2.096 483 Q HA -0.303 4.037 4.340 -0.001 0.000 0.208 483 Q C 1.560 177.670 176.000 0.184 0.000 0.993 483 Q CA 1.882 57.828 55.803 0.239 0.000 0.862 483 Q CB -0.090 28.740 28.738 0.152 0.000 0.915 483 Q HN 0.492 nan 8.270 nan 0.000 0.416 484 Q N -0.842 118.995 119.800 0.062 0.000 2.369 484 Q HA -0.071 4.268 4.340 -0.001 0.000 0.206 484 Q C 2.028 178.007 176.000 -0.034 0.000 0.963 484 Q CA 0.891 56.696 55.803 0.003 0.000 0.894 484 Q CB 0.299 29.007 28.738 -0.050 0.000 0.965 484 Q HN 0.245 nan 8.270 nan 0.000 0.475 485 V N 0.073 119.940 119.914 -0.079 0.000 2.427 485 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 485 V C 1.632 177.614 176.094 -0.186 0.000 1.051 485 V CA 1.649 63.856 62.300 -0.156 0.000 1.048 485 V CB -0.467 31.206 31.823 -0.250 0.000 0.666 485 V HN 0.299 nan 8.190 nan 0.000 0.456 486 F N 0.488 120.353 119.950 -0.142 0.000 2.102 486 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 486 F C 2.645 178.407 175.800 -0.064 0.000 1.105 486 F CA 1.791 59.710 58.000 -0.134 0.000 1.239 486 F CB -0.675 38.210 39.000 -0.191 0.000 0.991 486 F HN 0.156 nan 8.300 nan 0.000 0.474 487 Q N -0.137 119.751 119.800 0.146 0.000 2.124 487 Q HA -0.263 4.077 4.340 -0.001 0.000 0.202 487 Q C 2.072 178.096 176.000 0.040 0.000 0.977 487 Q CA 1.702 57.550 55.803 0.074 0.000 0.850 487 Q CB -0.447 28.317 28.738 0.043 0.000 0.901 487 Q HN 0.537 nan 8.270 nan 0.000 0.429 488 E N 0.795 121.007 120.200 0.020 0.000 2.268 488 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 488 E C 1.485 178.090 176.600 0.008 0.000 0.995 488 E CA 1.150 57.558 56.400 0.014 0.000 0.836 488 E CB 0.284 29.998 29.700 0.023 0.000 0.763 488 E HN 0.323 nan 8.360 nan 0.000 0.491 489 V N -3.379 116.536 119.914 0.001 0.000 3.444 489 V HA 0.469 4.589 4.120 -0.001 0.000 0.308 489 V C 0.980 177.088 176.094 0.023 0.000 1.371 489 V CA 0.405 62.703 62.300 -0.003 0.000 1.141 489 V CB 0.030 31.829 31.823 -0.039 0.000 1.037 489 V HN 0.253 nan 8.190 nan 0.000 0.433 490 G N 0.945 109.767 108.800 0.036 0.000 2.141 490 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.242 490 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.242 490 G C -0.152 174.784 174.900 0.059 0.000 0.982 490 G CA 0.225 45.350 45.100 0.041 0.000 0.662 490 G HN 0.619 nan 8.290 nan 0.000 0.527 491 I N 1.066 121.692 120.570 0.094 0.000 2.321 491 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 491 I C 0.149 176.325 176.117 0.097 0.000 0.998 491 I CA -0.963 60.409 61.300 0.121 0.000 1.227 491 I CB 1.376 39.509 38.000 0.223 0.000 1.368 491 I HN 0.055 nan 8.210 nan 0.000 0.466 492 N N 6.978 125.705 118.700 0.045 0.000 2.482 492 N HA 0.047 4.786 4.740 -0.001 0.000 0.242 492 N C -1.362 174.104 175.510 -0.075 0.000 1.100 492 N CA 0.022 53.066 53.050 -0.010 0.000 0.946 492 N CB 0.124 38.617 38.487 0.010 0.000 1.227 492 N HN 0.424 nan 8.380 nan 0.000 0.508 493 Y N 3.172 123.265 120.300 -0.346 0.000 2.352 493 Y HA 0.395 4.945 4.550 -0.001 0.000 0.339 493 Y C -0.950 174.532 175.900 -0.696 0.000 0.992 493 Y CA -0.677 57.124 58.100 -0.499 0.000 1.100 493 Y CB 0.839 38.827 38.460 -0.787 0.000 1.192 493 Y HN 0.511 nan 8.280 nan 0.000 0.458 494 H N 2.033 120.612 119.070 -0.820 0.000 2.679 494 H HA 0.301 4.856 4.556 -0.001 0.000 0.360 494 H C -0.623 174.078 175.328 -1.045 0.000 1.105 494 H CA -0.922 54.711 56.048 -0.692 0.000 1.196 494 H CB 1.839 31.371 29.762 -0.383 0.000 1.636 494 H HN 0.604 nan 8.280 nan 0.000 0.531 495 S N 3.381 118.737 115.700 -0.574 0.000 2.596 495 S HA -0.005 4.465 4.470 -0.001 0.000 0.298 495 S C -1.347 173.053 174.600 -0.333 0.000 1.255 495 S CA -0.866 57.120 58.200 -0.357 0.000 1.083 495 S CB 0.288 63.520 63.200 0.054 0.000 0.837 495 S HN 0.621 nan 8.310 nan 0.000 0.499 496 P HA 0.181 nan 4.420 nan 0.000 0.255 496 P C 0.503 177.590 177.300 -0.354 0.000 1.248 496 P CA 0.167 63.008 63.100 -0.431 0.000 0.807 496 P CB 0.006 31.384 31.700 -0.536 0.000 1.150 497 F N 0.633 120.538 119.950 -0.074 0.000 2.473 497 F HA 0.230 4.757 4.527 -0.001 0.000 0.294 497 F C 2.131 177.901 175.800 -0.050 0.000 1.103 497 F CA 1.144 59.107 58.000 -0.062 0.000 1.442 497 F CB -0.994 37.939 39.000 -0.112 0.000 1.097 497 F HN 0.071 nan 8.300 nan 0.000 0.547 498 G N 0.721 109.587 108.800 0.110 0.000 2.622 498 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.307 498 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.307 498 G C 1.230 176.171 174.900 0.069 0.000 1.226 498 G CA 0.833 45.977 45.100 0.073 0.000 0.997 498 G HN 0.649 nan 8.290 nan 0.000 0.551 499 C N 0.249 119.592 119.300 0.072 0.000 2.697 499 C HA 0.671 5.130 4.460 -0.001 0.000 0.267 499 C C 0.992 176.052 174.990 0.116 0.000 1.278 499 C CA -0.127 58.937 59.018 0.076 0.000 1.708 499 C CB -1.209 26.581 27.740 0.084 0.000 1.860 499 C HN 0.512 nan 8.230 nan 0.000 0.589 500 K N -0.162 120.309 120.400 0.120 0.000 2.098 500 K HA 0.489 4.808 4.320 -0.001 0.000 0.258 500 K C -0.445 176.206 176.600 0.084 0.000 0.973 500 K CA -0.562 55.835 56.287 0.182 0.000 0.898 500 K CB 1.173 33.784 32.500 0.184 0.000 1.057 500 K HN 0.183 nan 8.250 nan 0.000 0.447 501 F N 0.299 120.229 119.950 -0.032 0.000 2.717 501 F HA 0.101 4.628 4.527 -0.001 0.000 0.295 501 F C 0.362 176.103 175.800 -0.098 0.000 1.117 501 F CA -0.298 57.590 58.000 -0.187 0.000 1.361 501 F CB 1.122 40.026 39.000 -0.160 0.000 1.112 501 F HN 0.073 nan 8.300 nan 0.000 0.594 502 V N 2.606 122.653 119.914 0.222 0.000 2.577 502 V HA 0.412 4.531 4.120 -0.001 0.000 0.303 502 V C -0.350 175.925 176.094 0.301 0.000 1.042 502 V CA -1.000 61.451 62.300 0.252 0.000 0.872 502 V CB 1.962 33.879 31.823 0.156 0.000 0.998 502 V HN 0.072 nan 8.190 nan 0.000 0.423 503 I N 2.907 123.676 120.570 0.332 0.000 2.689 503 I HA 0.780 4.950 4.170 -0.001 0.000 0.299 503 I C -2.808 173.312 176.117 0.004 0.000 1.059 503 I CA -2.674 58.742 61.300 0.192 0.000 1.055 503 I CB 2.853 40.930 38.000 0.129 0.000 1.243 503 I HN 0.350 nan 8.210 nan 0.000 0.425 504 P HA 0.356 nan 4.420 nan 0.000 0.279 504 P C -1.126 175.798 177.300 -0.627 0.000 1.239 504 P CA -0.130 62.486 63.100 -0.807 0.000 0.789 504 P CB 1.282 32.559 31.700 -0.704 0.000 0.933 505 L N 3.655 124.466 121.223 -0.687 0.000 2.334 505 L HA 0.484 4.823 4.340 -0.001 0.000 0.276 505 L C 0.309 176.830 176.870 -0.582 0.000 1.014 505 L CA -0.835 53.691 54.840 -0.523 0.000 0.815 505 L CB 1.295 43.093 42.059 -0.435 0.000 1.268 505 L HN 0.490 nan 8.230 nan 0.000 0.428 506 H N -0.516 118.581 119.070 0.046 0.000 2.621 506 H HA 0.432 4.988 4.556 -0.001 0.000 0.360 506 H C -0.184 175.282 175.328 0.230 0.000 1.163 506 H CA -0.659 55.449 56.048 0.101 0.000 1.194 506 H CB 1.581 31.368 29.762 0.042 0.000 1.649 506 H HN 0.509 nan 8.280 nan 0.000 0.532 507 S N 0.000 115.889 115.700 0.315 0.000 2.498 507 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 507 S CA 0.000 58.299 58.200 0.165 0.000 1.107 507 S CB 0.000 63.258 63.200 0.096 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517