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_C 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 0.000 175.862 175.900 -0.064 0.000 1.272 258 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 258 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 259 R N 1.543 121.897 120.500 -0.245 0.000 2.280 259 R HA 0.530 4.870 4.340 0.000 0.000 0.326 259 R C 0.101 176.144 176.300 -0.429 0.000 1.080 259 R CA -0.732 55.210 56.100 -0.264 0.000 1.002 259 R CB 1.075 31.303 30.300 -0.119 0.000 1.136 259 R HN 0.516 nan 8.270 nan 0.000 0.509 260 R N 1.678 121.918 120.500 -0.434 0.000 2.404 260 R HA 0.283 4.623 4.340 0.000 0.000 0.237 260 R C 0.211 176.424 176.300 -0.145 0.000 0.907 260 R CA 0.234 56.094 56.100 -0.401 0.000 1.063 260 R CB 0.638 30.622 30.300 -0.528 0.000 1.134 260 R HN 0.434 nan 8.270 nan 0.000 0.529 261 I N 1.771 122.240 120.570 -0.168 0.000 2.355 261 I HA 0.329 4.499 4.170 0.000 0.000 0.288 261 I C -0.684 175.399 176.117 -0.057 0.000 0.999 261 I CA -0.775 60.453 61.300 -0.120 0.000 1.163 261 I CB 1.536 39.439 38.000 -0.162 0.000 1.316 261 I HN -0.267 nan 8.210 nan 0.000 0.454 262 I N 7.497 128.056 120.570 -0.018 0.000 2.389 262 I HA 0.314 4.484 4.170 0.000 0.000 0.288 262 I C 0.019 176.153 176.117 0.029 0.000 0.999 262 I CA -0.640 60.660 61.300 0.000 0.000 1.129 262 I CB 1.862 39.861 38.000 -0.002 0.000 1.288 262 I HN 0.292 nan 8.210 nan 0.000 0.444 263 V N 5.162 125.097 119.914 0.035 0.000 2.716 263 V HA 0.746 4.866 4.120 0.000 0.000 0.304 263 V C -1.959 174.160 176.094 0.042 0.000 1.053 263 V CA -1.316 61.016 62.300 0.054 0.000 0.984 263 V CB 0.563 32.427 31.823 0.068 0.000 1.021 263 V HN 0.652 nan 8.190 nan 0.000 0.467 269 K N 1.065 121.398 120.400 -0.111 0.000 2.485 269 K HA 0.183 4.503 4.320 0.000 0.000 0.277 269 K C -0.038 176.363 176.600 -0.331 0.000 0.990 269 K CA 0.416 56.545 56.287 -0.264 0.000 0.994 269 K CB 0.284 32.559 32.500 -0.374 0.000 0.906 269 K HN 0.628 nan 8.250 nan 0.000 0.488 270 E N 1.788 121.742 120.200 -0.410 0.000 2.256 270 E HA 0.353 4.703 4.350 0.000 0.000 0.267 270 E C -1.024 175.268 176.600 -0.514 0.000 0.892 270 E CA -0.670 55.533 56.400 -0.329 0.000 0.775 270 E CB 1.235 30.851 29.700 -0.141 0.000 1.207 270 E HN 0.230 nan 8.360 nan 0.000 0.420 271 F N 0.612 120.560 119.950 -0.003 0.000 2.594 271 F HA 0.567 5.094 4.527 0.000 0.000 0.335 271 F C 0.227 176.023 175.800 -0.007 0.000 1.058 271 F CA -0.757 57.239 58.000 -0.006 0.000 0.981 271 F CB 1.215 40.200 39.000 -0.024 0.000 1.289 271 F HN 0.537 nan 8.300 nan 0.000 0.490 272 C N -1.263 118.173 119.300 0.226 0.000 2.994 272 C HA 0.875 5.335 4.460 0.000 0.000 0.304 272 C C 0.031 175.116 174.990 0.159 0.000 1.273 272 C CA -0.662 58.440 59.018 0.141 0.000 1.537 272 C CB 0.872 28.674 27.740 0.104 0.000 2.001 272 C HN 1.046 nan 8.230 nan 0.000 0.471 273 T N -1.248 113.365 114.554 0.098 0.000 2.824 273 T HA 0.296 4.646 4.350 0.000 0.000 0.277 273 T C 0.660 175.469 174.700 0.182 0.000 0.975 273 T CA 0.230 62.389 62.100 0.098 0.000 0.966 273 T CB 0.515 69.389 68.868 0.010 0.000 1.054 273 T HN 0.709 nan 8.240 nan 0.000 0.533 274 D N 0.644 121.158 120.400 0.190 0.000 2.158 274 D HA -0.114 4.526 4.640 0.000 0.000 0.197 274 D C 2.193 178.516 176.300 0.038 0.000 0.995 274 D CA 1.985 56.058 54.000 0.121 0.000 0.846 274 D CB -0.407 40.464 40.800 0.118 0.000 0.941 274 D HN 0.733 nan 8.370 nan 0.000 0.456 275 S N -1.610 114.115 115.700 0.041 0.000 2.593 275 S HA 0.301 4.771 4.470 0.000 0.000 0.217 275 S C 1.652 176.267 174.600 0.025 0.000 0.966 275 S CA 0.596 58.810 58.200 0.023 0.000 0.914 275 S CB 0.605 63.819 63.200 0.023 0.000 0.776 275 S HN 0.314 nan 8.310 nan 0.000 0.523 276 G N 0.832 109.653 108.800 0.035 0.000 2.175 276 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 276 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 276 G C -0.066 174.868 174.900 0.057 0.000 0.982 276 G CA 0.012 45.136 45.100 0.039 0.000 0.641 276 G HN 0.524 nan 8.290 nan 0.000 0.527 277 L N 1.241 122.492 121.223 0.047 0.000 2.455 277 L HA 0.349 4.689 4.340 0.000 0.000 0.272 277 L C 0.968 177.834 176.870 -0.007 0.000 1.174 277 L CA -0.451 54.400 54.840 0.018 0.000 0.869 277 L CB 1.136 43.174 42.059 -0.035 0.000 1.130 277 L HN -0.018 nan 8.230 nan 0.000 0.474 278 V N 4.892 124.789 119.914 -0.029 0.000 2.455 278 V HA 0.131 4.251 4.120 0.000 0.000 0.273 278 V C 0.157 176.226 176.094 -0.042 0.000 1.045 278 V CA -0.355 61.933 62.300 -0.019 0.000 0.976 278 V CB 1.477 33.285 31.823 -0.026 0.000 0.993 278 V HN 0.500 nan 8.190 nan 0.000 0.475 279 V N 8.069 127.990 119.914 0.012 0.000 2.326 279 V HA 0.614 4.734 4.120 0.000 0.000 0.281 279 V C -2.279 173.886 176.094 0.119 0.000 1.015 279 V CA -2.140 60.175 62.300 0.026 0.000 0.823 279 V CB 1.877 33.688 31.823 -0.020 0.000 1.009 279 V HN 0.759 nan 8.190 nan 0.000 0.436 280 P HA 0.238 nan 4.420 nan 0.000 0.275 280 P C -0.069 177.330 177.300 0.165 0.000 1.228 280 P CA 0.150 63.298 63.100 0.079 0.000 0.786 280 P CB 1.137 32.863 31.700 0.043 0.000 0.927 281 S N 2.565 118.360 115.700 0.158 0.000 2.603 281 S HA 0.564 5.034 4.470 0.000 0.000 0.268 281 S C 0.462 175.160 174.600 0.163 0.000 1.317 281 S CA -0.555 57.779 58.200 0.223 0.000 1.012 281 S CB -0.071 63.256 63.200 0.213 0.000 0.926 281 S HN 0.479 nan 8.310 nan 0.000 0.539 282 I N -1.184 119.501 120.570 0.193 0.000 3.002 282 I HA 0.664 4.834 4.170 0.000 0.000 0.310 282 I C 0.016 176.238 176.117 0.175 0.000 1.087 282 I CA -1.184 60.218 61.300 0.169 0.000 1.017 282 I CB 2.062 40.171 38.000 0.181 0.000 1.226 282 I HN 0.783 nan 8.210 nan 0.000 0.443 283 S N 2.092 117.880 115.700 0.147 0.000 2.584 283 S HA 0.052 4.522 4.470 0.000 0.000 0.270 283 S C 0.837 175.555 174.600 0.197 0.000 1.346 283 S CA -0.108 58.186 58.200 0.156 0.000 1.018 283 S CB 0.555 63.826 63.200 0.118 0.000 0.899 283 S HN 0.818 nan 8.310 nan 0.000 0.542 284 Y N 1.672 122.026 120.300 0.090 0.000 2.165 284 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 284 Y C 2.061 178.022 175.900 0.102 0.000 1.155 284 Y CA 2.410 60.557 58.100 0.080 0.000 1.164 284 Y CB -0.722 37.765 38.460 0.045 0.000 0.978 284 Y HN 0.827 nan 8.280 nan 0.000 0.513 285 E N 0.087 120.232 120.200 -0.092 0.000 2.051 285 E HA -0.187 4.163 4.350 0.000 0.000 0.192 285 E C 2.062 178.598 176.600 -0.107 0.000 0.991 285 E CA 1.390 57.689 56.400 -0.168 0.000 0.799 285 E CB -0.726 28.957 29.700 -0.028 0.000 0.748 285 E HN 0.452 nan 8.360 nan 0.000 0.449 286 L N 0.552 121.769 121.223 -0.012 0.000 2.046 286 L HA -0.195 4.146 4.340 0.000 0.000 0.208 286 L C 2.241 179.111 176.870 -0.000 0.000 1.077 286 L CA 1.949 56.793 54.840 0.007 0.000 0.747 286 L CB -0.670 41.419 42.059 0.051 0.000 0.896 286 L HN 0.325 nan 8.230 nan 0.000 0.432 287 H N -0.118 118.924 119.070 -0.047 0.000 2.353 287 H HA -0.189 4.367 4.556 0.000 0.000 0.300 287 H C 2.245 177.508 175.328 -0.108 0.000 1.090 287 H CA 2.013 58.038 56.048 -0.038 0.000 1.327 287 H CB 0.297 30.075 29.762 0.026 0.000 1.383 287 H HN 0.352 nan 8.280 nan 0.000 0.508 288 K N 0.712 121.073 120.400 -0.065 0.000 2.057 288 K HA -0.146 4.175 4.320 0.000 0.000 0.207 288 K C 2.409 178.938 176.600 -0.117 0.000 1.049 288 K CA 1.323 57.522 56.287 -0.146 0.000 0.931 288 K CB 0.045 32.319 32.500 -0.376 0.000 0.714 288 K HN 0.145 nan 8.250 nan 0.000 0.440 289 K N 0.715 121.046 120.400 -0.116 0.000 2.057 289 K HA -0.161 4.159 4.320 0.000 0.000 0.206 289 K C 2.173 178.703 176.600 -0.116 0.000 1.050 289 K CA 1.003 57.233 56.287 -0.095 0.000 0.935 289 K CB -0.143 32.314 32.500 -0.071 0.000 0.715 289 K HN 0.043 nan 8.250 nan 0.000 0.439 290 L N 1.166 122.295 121.223 -0.156 0.000 1.990 290 L HA -0.203 4.137 4.340 0.000 0.000 0.213 290 L C 1.887 178.608 176.870 -0.249 0.000 1.072 290 L CA 1.666 56.360 54.840 -0.244 0.000 0.755 290 L CB -0.495 41.361 42.059 -0.340 0.000 0.889 290 L HN 0.174 nan 8.230 nan 0.000 0.432 291 L N -1.062 120.034 121.223 -0.213 0.000 2.156 291 L HA -0.091 4.249 4.340 0.000 0.000 0.208 291 L C 2.719 179.530 176.870 -0.098 0.000 1.095 291 L CA 1.709 56.460 54.840 -0.148 0.000 0.770 291 L CB -1.017 40.996 42.059 -0.076 0.000 0.914 291 L HN 0.356 nan 8.230 nan 0.000 0.439 292 S N -0.958 114.688 115.700 -0.090 0.000 2.356 292 S HA -0.156 4.315 4.470 0.000 0.000 0.223 292 S C 2.043 176.594 174.600 -0.082 0.000 1.032 292 S CA 1.529 59.685 58.200 -0.073 0.000 1.005 292 S CB -0.146 63.013 63.200 -0.068 0.000 0.867 292 S HN 0.198 nan 8.310 nan 0.000 0.449 293 V N 2.037 121.898 119.914 -0.088 0.000 2.427 293 V HA -0.121 4.000 4.120 0.000 0.000 0.248 293 V C 2.725 178.805 176.094 -0.023 0.000 1.051 293 V CA 1.650 63.910 62.300 -0.066 0.000 1.048 293 V CB -1.265 30.535 31.823 -0.040 0.000 0.666 293 V HN 0.583 nan 8.190 nan 0.000 0.456 294 A N -0.522 122.256 122.820 -0.070 0.000 1.902 294 A HA -0.284 4.037 4.320 0.000 0.000 0.217 294 A C 2.272 179.841 177.584 -0.025 0.000 1.181 294 A CA 2.060 54.064 52.037 -0.055 0.000 0.623 294 A CB -0.492 18.426 19.000 -0.137 0.000 0.818 294 A HN 0.604 nan 8.150 nan 0.000 0.443 295 E N -0.160 120.011 120.200 -0.049 0.000 2.077 295 E HA -0.181 4.169 4.350 0.000 0.000 0.193 295 E C 1.879 178.440 176.600 -0.065 0.000 0.989 295 E CA 1.196 57.570 56.400 -0.043 0.000 0.800 295 E CB -0.075 29.601 29.700 -0.041 0.000 0.746 295 E HN 0.570 nan 8.360 nan 0.000 0.452 296 K N -0.361 119.965 120.400 -0.123 0.000 2.209 296 K HA -0.126 4.194 4.320 0.000 0.000 0.204 296 K C 1.524 177.943 176.600 -0.301 0.000 1.048 296 K CA 0.841 56.993 56.287 -0.224 0.000 0.940 296 K CB -0.053 32.258 32.500 -0.316 0.000 0.729 296 K HN 0.324 nan 8.250 nan 0.000 0.451 297 H N -1.243 117.801 119.070 -0.043 0.000 2.551 297 H HA 0.116 4.672 4.556 0.000 0.000 0.271 297 H C 1.207 176.518 175.328 -0.029 0.000 0.984 297 H CA 0.920 56.946 56.048 -0.037 0.000 1.164 297 H CB 1.168 30.902 29.762 -0.046 0.000 1.437 297 H HN 0.477 nan 8.280 nan 0.000 0.550 298 G N 0.979 109.805 108.800 0.043 0.000 2.192 298 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 298 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 298 G C 0.159 175.070 174.900 0.018 0.000 0.999 298 G CA -0.193 44.922 45.100 0.025 0.000 0.659 298 G HN 0.245 nan 8.290 nan 0.000 0.503 299 L N 3.906 125.138 121.223 0.016 0.000 2.384 299 L HA 0.500 4.841 4.340 0.000 0.000 0.258 299 L C 1.447 178.317 176.870 -0.000 0.000 1.266 299 L CA 0.531 55.373 54.840 0.004 0.000 1.162 299 L CB -0.653 41.400 42.059 -0.011 0.000 1.375 299 L HN 0.418 nan 8.230 nan 0.000 0.420 300 T N -0.929 113.628 114.554 0.006 0.000 2.795 300 T HA 0.007 4.357 4.350 0.000 0.000 0.314 300 T C 1.313 176.021 174.700 0.014 0.000 1.069 300 T CA -0.343 61.761 62.100 0.006 0.000 1.071 300 T CB 0.709 69.583 68.868 0.009 0.000 0.988 300 T HN 0.407 nan 8.240 nan 0.000 0.543 301 L N 1.051 122.284 121.223 0.017 0.000 2.079 301 L HA -0.071 4.269 4.340 0.000 0.000 0.210 301 L C 2.671 179.562 176.870 0.035 0.000 1.081 301 L CA 2.405 57.262 54.840 0.028 0.000 0.752 301 L CB -1.182 40.897 42.059 0.032 0.000 0.896 301 L HN 0.991 nan 8.230 nan 0.000 0.433 302 E N -1.052 119.166 120.200 0.031 0.000 2.152 302 E HA -0.207 4.143 4.350 0.000 0.000 0.192 302 E C 2.158 178.782 176.600 0.040 0.000 0.983 302 E CA 0.677 57.099 56.400 0.036 0.000 0.818 302 E CB -0.343 29.376 29.700 0.030 0.000 0.758 302 E HN 0.488 nan 8.360 nan 0.000 0.467 303 R N 0.641 121.160 120.500 0.032 0.000 2.083 303 R HA -0.056 4.284 4.340 0.000 0.000 0.237 303 R C 2.619 178.941 176.300 0.035 0.000 1.137 303 R CA 1.881 58.000 56.100 0.032 0.000 0.951 303 R CB -0.319 29.996 30.300 0.024 0.000 0.851 303 R HN 0.197 nan 8.270 nan 0.000 0.434 304 R N 0.591 121.112 120.500 0.035 0.000 2.092 304 R HA -0.047 4.294 4.340 0.000 0.000 0.231 304 R C 2.400 178.732 176.300 0.052 0.000 1.119 304 R CA 1.052 57.176 56.100 0.040 0.000 0.970 304 R CB -0.369 29.955 30.300 0.039 0.000 0.864 304 R HN 0.216 nan 8.270 nan 0.000 0.440 305 L N 0.417 121.675 121.223 0.058 0.000 2.046 305 L HA -0.176 4.164 4.340 0.000 0.000 0.208 305 L C 2.500 179.424 176.870 0.090 0.000 1.077 305 L CA 1.202 56.085 54.840 0.072 0.000 0.747 305 L CB -0.355 41.746 42.059 0.070 0.000 0.896 305 L HN 0.135 nan 8.230 nan 0.000 0.432 306 E N 0.411 120.665 120.200 0.089 0.000 2.051 306 E HA -0.278 4.072 4.350 0.000 0.000 0.192 306 E C 2.217 178.843 176.600 0.043 0.000 0.991 306 E CA 1.609 58.084 56.400 0.124 0.000 0.799 306 E CB -0.178 29.583 29.700 0.100 0.000 0.748 306 E HN 0.300 nan 8.360 nan 0.000 0.449 307 M N -0.529 119.078 119.600 0.013 0.000 2.132 307 M HA -0.155 4.325 4.480 0.000 0.000 0.263 307 M C 1.854 178.134 176.300 -0.033 0.000 1.065 307 M CA 1.924 57.207 55.300 -0.029 0.000 1.122 307 M CB -0.200 32.405 32.600 0.008 0.000 1.365 307 M HN 0.091 nan 8.290 nan 0.000 0.411 308 T N 0.168 114.730 114.554 0.014 0.000 2.720 308 T HA -0.100 4.250 4.350 0.000 0.000 0.268 308 T C 1.629 176.331 174.700 0.003 0.000 1.037 308 T CA 1.529 63.644 62.100 0.025 0.000 1.144 308 T CB -0.918 67.984 68.868 0.058 0.000 0.864 308 T HN 0.695 nan 8.240 nan 0.000 0.444 309 G N 0.924 109.738 108.800 0.024 0.000 2.418 309 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 309 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 309 G C 1.702 176.509 174.900 -0.156 0.000 1.158 309 G CA 0.800 45.942 45.100 0.070 0.000 0.771 309 G HN 0.428 nan 8.290 nan 0.000 0.545 310 V N 0.567 120.225 119.914 -0.427 0.000 2.261 310 V HA -0.222 3.898 4.120 0.000 0.000 0.246 310 V C 3.054 178.979 176.094 -0.282 0.000 1.047 310 V CA 1.960 63.935 62.300 -0.542 0.000 1.015 310 V CB -0.721 30.817 31.823 -0.474 0.000 0.642 310 V HN 0.502 nan 8.190 nan 0.000 0.446 311 C N 0.125 119.314 119.300 -0.184 0.000 2.457 311 C HA 0.055 4.515 4.460 0.000 0.000 0.278 311 C C 3.064 178.003 174.990 -0.085 0.000 1.309 311 C CA 0.396 59.346 59.018 -0.113 0.000 1.735 311 C CB -1.328 26.392 27.740 -0.033 0.000 1.992 311 C HN 0.629 nan 8.230 nan 0.000 0.493 312 A N 1.620 124.401 122.820 -0.065 0.000 1.902 312 A HA -0.157 4.163 4.320 0.000 0.000 0.217 312 A C 2.331 179.866 177.584 -0.082 0.000 1.181 312 A CA 2.319 54.324 52.037 -0.054 0.000 0.623 312 A CB -0.895 18.099 19.000 -0.010 0.000 0.818 312 A HN 0.688 nan 8.150 nan 0.000 0.443 313 S N -0.436 115.216 115.700 -0.080 0.000 2.382 313 S HA -0.257 4.213 4.470 0.000 0.000 0.228 313 S C 1.974 176.487 174.600 -0.144 0.000 1.027 313 S CA 1.477 59.629 58.200 -0.081 0.000 0.991 313 S CB -0.560 62.619 63.200 -0.035 0.000 0.823 313 S HN 0.671 nan 8.310 nan 0.000 0.469 314 Q N 0.320 120.019 119.800 -0.169 0.000 2.050 314 Q HA -0.043 4.298 4.340 0.000 0.000 0.202 314 Q C 2.348 178.253 176.000 -0.159 0.000 0.980 314 Q CA 1.663 57.361 55.803 -0.175 0.000 0.840 314 Q CB -0.309 28.330 28.738 -0.164 0.000 0.898 314 Q HN 0.670 nan 8.270 nan 0.000 0.424 315 M N 0.275 119.779 119.600 -0.160 0.000 2.080 315 M HA -0.214 4.266 4.480 0.000 0.000 0.260 315 M C 2.115 178.243 176.300 -0.285 0.000 1.068 315 M CA 1.886 57.052 55.300 -0.224 0.000 1.109 315 M CB -0.179 32.271 32.600 -0.250 0.000 1.342 315 M HN 0.253 nan 8.290 nan 0.000 0.405 316 A N 0.566 123.242 122.820 -0.239 0.000 1.908 316 A HA -0.161 4.159 4.320 0.000 0.000 0.218 316 A C 1.994 179.462 177.584 -0.193 0.000 1.181 316 A CA 1.580 53.476 52.037 -0.235 0.000 0.627 316 A CB -1.027 17.890 19.000 -0.140 0.000 0.818 316 A HN 0.607 nan 8.150 nan 0.000 0.445 317 L N -0.741 120.389 121.223 -0.155 0.000 2.042 317 L HA -0.183 4.157 4.340 0.000 0.000 0.210 317 L C 2.809 179.606 176.870 -0.121 0.000 1.076 317 L CA 1.806 56.572 54.840 -0.122 0.000 0.749 317 L CB -0.875 41.105 42.059 -0.131 0.000 0.893 317 L HN 0.349 nan 8.230 nan 0.000 0.432 318 T N 0.252 114.718 114.554 -0.147 0.000 2.720 318 T HA -0.189 4.162 4.350 0.000 0.000 0.268 318 T C 1.902 176.504 174.700 -0.163 0.000 1.037 318 T CA 1.351 63.370 62.100 -0.135 0.000 1.144 318 T CB -0.284 68.499 68.868 -0.141 0.000 0.864 318 T HN 0.223 nan 8.240 nan 0.000 0.444 319 L N 0.304 121.364 121.223 -0.272 0.000 2.141 319 L HA 0.033 4.373 4.340 0.000 0.000 0.209 319 L C 2.194 178.972 176.870 -0.153 0.000 1.094 319 L CA 0.903 55.546 54.840 -0.328 0.000 0.763 319 L CB -0.566 41.082 42.059 -0.686 0.000 0.908 319 L HN 0.259 nan 8.230 nan 0.000 0.437 320 L N -0.774 120.380 121.223 -0.115 0.000 2.552 320 L HA 0.064 4.404 4.340 0.000 0.000 0.227 320 L C 1.700 178.559 176.870 -0.019 0.000 1.146 320 L CA 0.719 55.532 54.840 -0.045 0.000 0.858 320 L CB -0.307 41.731 42.059 -0.034 0.000 0.969 320 L HN 0.503 nan 8.230 nan 0.000 0.451 321 G N -0.701 108.082 108.800 -0.029 0.000 2.850 321 G HA2 -0.216 3.744 3.960 0.000 0.000 0.207 321 G HA3 -0.216 3.744 3.960 0.000 0.000 0.207 321 G C 0.766 175.659 174.900 -0.012 0.000 1.302 321 G CA -0.148 44.947 45.100 -0.008 0.000 0.832 321 G HN 0.706 nan 8.290 nan 0.000 0.543 322 G N 2.027 110.820 108.800 -0.012 0.000 2.349 322 G HA2 0.196 4.156 3.960 0.000 0.000 0.223 322 G HA3 0.196 4.156 3.960 0.000 0.000 0.223 322 G C -0.727 174.172 174.900 -0.002 0.000 0.736 322 G CA 0.640 45.734 45.100 -0.010 0.000 1.073 322 G HN 1.125 nan 8.290 nan 0.000 0.308 334 R N 1.688 122.201 120.500 0.020 0.000 2.543 334 R HA 0.370 4.710 4.340 0.000 0.000 0.277 334 R C -2.095 174.223 176.300 0.030 0.000 1.074 334 R CA -0.785 55.329 56.100 0.024 0.000 1.076 334 R CB 0.107 30.420 30.300 0.022 0.000 0.993 334 R HN 0.448 nan 8.270 nan 0.000 0.459 335 P HA 0.055 nan 4.420 nan 0.000 0.269 335 P C -0.835 176.494 177.300 0.048 0.000 1.215 335 P CA -0.112 63.011 63.100 0.038 0.000 0.780 335 P CB 0.817 32.536 31.700 0.032 0.000 0.898 336 T N 1.170 115.760 114.554 0.059 0.000 2.807 336 T HA 0.411 4.761 4.350 0.000 0.000 0.279 336 T C -0.339 174.415 174.700 0.090 0.000 0.993 336 T CA -0.420 61.725 62.100 0.075 0.000 0.970 336 T CB 1.015 69.932 68.868 0.081 0.000 0.950 336 T HN 0.092 nan 8.240 nan 0.000 0.441 337 V N 2.471 122.443 119.914 0.097 0.000 2.487 337 V HA 0.769 4.890 4.120 0.000 0.000 0.298 337 V C -0.070 176.097 176.094 0.123 0.000 1.028 337 V CA -0.998 61.367 62.300 0.108 0.000 0.860 337 V CB 1.635 33.511 31.823 0.089 0.000 0.991 337 V HN 1.068 nan 8.190 nan 0.000 0.427 338 A N 5.750 128.661 122.820 0.152 0.000 2.276 338 A HA 0.792 5.112 4.320 0.000 0.000 0.316 338 A C -0.953 176.694 177.584 0.105 0.000 1.229 338 A CA -0.455 51.657 52.037 0.125 0.000 0.851 338 A CB 0.785 19.901 19.000 0.194 0.000 1.165 338 A HN 0.616 nan 8.150 nan 0.000 0.513 339 L N 3.420 124.674 121.223 0.052 0.000 2.307 339 L HA 0.549 4.889 4.340 0.000 0.000 0.284 339 L C -0.807 176.088 176.870 0.041 0.000 1.023 339 L CA -0.461 54.404 54.840 0.042 0.000 0.810 339 L CB 1.152 43.207 42.059 -0.006 0.000 1.231 339 L HN 0.665 nan 8.230 nan 0.000 0.423 340 L N 4.774 126.047 121.223 0.083 0.000 2.318 340 L HA 0.454 4.794 4.340 0.000 0.000 0.277 340 L C -0.737 176.205 176.870 0.120 0.000 1.008 340 L CA -0.356 54.579 54.840 0.158 0.000 0.846 340 L CB 1.435 43.585 42.059 0.152 0.000 1.220 340 L HN 0.503 nan 8.230 nan 0.000 0.423 341 C N 2.143 121.459 119.300 0.026 0.000 2.379 341 C HA 0.779 5.239 4.460 0.000 0.000 0.323 341 C C 1.063 175.924 174.990 -0.215 0.000 1.262 341 C CA -0.728 58.235 59.018 -0.093 0.000 1.581 341 C CB 1.138 28.757 27.740 -0.202 0.000 2.221 341 C HN 0.919 nan 8.230 nan 0.000 0.497 342 G N 2.403 111.067 108.800 -0.226 0.000 2.528 342 G HA2 0.570 4.530 3.960 0.000 0.000 0.289 342 G HA3 0.570 4.530 3.960 0.000 0.000 0.289 342 G C -2.389 171.911 174.900 -1.000 0.000 1.192 342 G CA -0.866 43.937 45.100 -0.495 0.000 0.921 342 G HN 0.555 nan 8.290 nan 0.000 0.512 343 P HA 0.176 nan 4.420 nan 0.000 0.218 343 P C -0.949 176.204 177.300 -0.245 0.000 1.793 343 P CA 0.122 62.817 63.100 -0.676 0.000 0.941 343 P CB -0.431 30.798 31.700 -0.785 0.000 1.919 344 H N -3.635 115.430 119.070 -0.008 0.000 2.905 344 H HA 0.233 4.789 4.556 0.000 0.000 0.280 344 H C 0.597 175.952 175.328 0.045 0.000 1.445 344 H CA -0.966 55.111 56.048 0.049 0.000 1.165 344 H CB -0.063 29.742 29.762 0.072 0.000 1.857 344 H HN -0.270 nan 8.280 nan 0.000 0.567 345 V N 0.200 120.285 119.914 0.284 0.000 2.490 345 V HA -0.176 3.944 4.120 0.000 0.000 0.250 345 V C 1.678 177.895 176.094 0.204 0.000 1.061 345 V CA 2.160 64.570 62.300 0.183 0.000 1.064 345 V CB -0.734 31.168 31.823 0.132 0.000 0.670 345 V HN 0.645 nan 8.190 nan 0.000 0.461 346 K N 0.860 121.438 120.400 0.298 0.000 2.097 346 K HA -0.007 4.313 4.320 0.000 0.000 0.206 346 K C 2.078 178.829 176.600 0.253 0.000 1.049 346 K CA 1.427 57.863 56.287 0.248 0.000 0.933 346 K CB -1.362 31.228 32.500 0.150 0.000 0.717 346 K HN 0.558 nan 8.250 nan 0.000 0.442 347 G N 0.250 109.220 108.800 0.283 0.000 2.408 347 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 347 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 347 G C 1.633 176.521 174.900 -0.020 0.000 1.150 347 G CA 0.976 46.073 45.100 -0.005 0.000 0.776 347 G HN 0.368 nan 8.290 nan 0.000 0.542 348 A N 0.515 123.349 122.820 0.024 0.000 1.902 348 A HA -0.089 4.231 4.320 0.000 0.000 0.217 348 A C 2.309 179.917 177.584 0.040 0.000 1.181 348 A CA 1.911 53.960 52.037 0.021 0.000 0.623 348 A CB -0.440 18.589 19.000 0.048 0.000 0.818 348 A HN 0.444 nan 8.150 nan 0.000 0.443 349 Q N -0.732 119.109 119.800 0.068 0.000 2.096 349 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 349 Q C 2.206 178.243 176.000 0.062 0.000 0.982 349 Q CA 1.353 57.201 55.803 0.074 0.000 0.850 349 Q CB -0.484 28.307 28.738 0.087 0.000 0.901 349 Q HN 0.700 nan 8.270 nan 0.000 0.422 350 G N 0.929 109.756 108.800 0.045 0.000 2.421 350 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 350 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 350 G C 1.399 176.292 174.900 -0.012 0.000 1.171 350 G CA 0.770 45.883 45.100 0.022 0.000 0.775 350 G HN 0.243 nan 8.290 nan 0.000 0.543 351 I N 0.778 121.312 120.570 -0.061 0.000 2.226 351 I HA -0.190 3.980 4.170 0.000 0.000 0.245 351 I C 3.004 179.134 176.117 0.021 0.000 1.100 351 I CA 1.300 62.525 61.300 -0.124 0.000 1.374 351 I CB -0.301 37.596 38.000 -0.171 0.000 1.057 351 I HN 0.261 nan 8.210 nan 0.000 0.413 352 S N 0.027 115.766 115.700 0.065 0.000 2.359 352 S HA -0.290 4.180 4.470 0.000 0.000 0.224 352 S C 2.347 177.084 174.600 0.229 0.000 1.035 352 S CA 1.885 60.169 58.200 0.138 0.000 1.018 352 S CB -0.626 62.663 63.200 0.150 0.000 0.876 352 S HN 0.640 nan 8.310 nan 0.000 0.448 353 C N 1.327 120.730 119.300 0.171 0.000 2.413 353 C HA 0.010 4.470 4.460 0.000 0.000 0.276 353 C C 2.839 177.934 174.990 0.176 0.000 1.236 353 C CA 1.251 60.366 59.018 0.162 0.000 1.735 353 C CB -1.876 25.915 27.740 0.084 0.000 2.031 353 C HN 0.725 nan 8.230 nan 0.000 0.474 354 G N -0.082 108.813 108.800 0.158 0.000 2.440 354 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 354 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 354 G C 1.799 176.916 174.900 0.362 0.000 1.154 354 G CA 0.983 46.230 45.100 0.245 0.000 0.767 354 G HN 0.747 nan 8.290 nan 0.000 0.552 355 R N -0.476 120.228 120.500 0.340 0.000 2.073 355 R HA -0.113 4.227 4.340 0.000 0.000 0.234 355 R C 2.331 178.622 176.300 -0.014 0.000 1.134 355 R CA 1.502 57.680 56.100 0.129 0.000 0.952 355 R CB -0.542 29.765 30.300 0.012 0.000 0.850 355 R HN 0.431 nan 8.270 nan 0.000 0.433 356 H N 0.505 119.643 119.070 0.113 0.000 2.387 356 H HA -0.088 4.468 4.556 0.000 0.000 0.299 356 H C 2.224 177.645 175.328 0.155 0.000 1.090 356 H CA 1.610 57.728 56.048 0.117 0.000 1.332 356 H CB -0.023 29.780 29.762 0.068 0.000 1.386 356 H HN 0.265 nan 8.280 nan 0.000 0.516 357 L N 0.134 121.485 121.223 0.213 0.000 2.027 357 L HA -0.117 4.223 4.340 0.000 0.000 0.206 357 L C 2.900 179.850 176.870 0.133 0.000 1.074 357 L CA 0.927 55.857 54.840 0.150 0.000 0.745 357 L CB -0.459 41.666 42.059 0.111 0.000 0.898 357 L HN 0.191 nan 8.230 nan 0.000 0.433 358 A N 0.050 122.920 122.820 0.083 0.000 1.972 358 A HA -0.203 4.118 4.320 0.000 0.000 0.219 358 A C 1.965 179.534 177.584 -0.025 0.000 1.169 358 A CA 1.725 53.758 52.037 -0.007 0.000 0.635 358 A CB -0.544 18.372 19.000 -0.139 0.000 0.810 358 A HN 0.436 nan 8.150 nan 0.000 0.446 359 N N -0.149 118.551 118.700 0.000 0.000 2.289 359 N HA -0.096 4.644 4.740 0.000 0.000 0.184 359 N C 0.593 176.012 175.510 -0.152 0.000 1.016 359 N CA 0.944 53.956 53.050 -0.063 0.000 0.872 359 N CB -0.354 38.118 38.487 -0.026 0.000 0.973 359 N HN 0.635 nan 8.380 nan 0.000 0.433 360 H N 0.522 119.591 119.070 -0.001 0.000 2.503 360 H HA 0.100 4.656 4.556 0.000 0.000 0.296 360 H C -0.324 175.002 175.328 -0.005 0.000 1.097 360 H CA -0.177 55.871 56.048 0.000 0.000 1.055 360 H CB 0.354 30.121 29.762 0.008 0.000 1.580 360 H HN 0.025 nan 8.280 nan 0.000 0.546 361 D N 0.009 120.433 120.400 0.039 0.000 3.076 361 D HA -0.151 4.489 4.640 0.000 0.000 0.218 361 D C 0.197 176.518 176.300 0.035 0.000 1.156 361 D CA 0.422 54.433 54.000 0.019 0.000 0.921 361 D CB -1.463 39.344 40.800 0.011 0.000 1.113 361 D HN 0.166 nan 8.370 nan 0.000 0.418 362 V N 1.000 120.946 119.914 0.054 0.000 2.614 362 V HA 0.028 4.148 4.120 0.000 0.000 0.291 362 V C 1.168 177.288 176.094 0.043 0.000 1.049 362 V CA -0.046 62.285 62.300 0.051 0.000 1.038 362 V CB 1.412 33.272 31.823 0.063 0.000 0.980 362 V HN 0.011 nan 8.190 nan 0.000 0.481 363 Q N 3.050 122.877 119.800 0.044 0.000 2.300 363 Q HA 0.280 4.620 4.340 0.000 0.000 0.262 363 Q C -0.827 175.217 176.000 0.073 0.000 1.109 363 Q CA -0.107 55.724 55.803 0.047 0.000 0.905 363 Q CB 1.056 29.822 28.738 0.046 0.000 1.280 363 Q HN 0.589 nan 8.270 nan 0.000 0.426 364 V N 5.303 125.270 119.914 0.087 0.000 2.384 364 V HA 0.391 4.511 4.120 0.000 0.000 0.287 364 V C -0.332 175.871 176.094 0.182 0.000 1.020 364 V CA -0.664 61.725 62.300 0.150 0.000 0.850 364 V CB 1.273 33.225 31.823 0.216 0.000 0.987 364 V HN 0.553 nan 8.190 nan 0.000 0.436 365 I N 6.200 126.857 120.570 0.146 0.000 2.382 365 I HA 0.458 4.628 4.170 0.000 0.000 0.286 365 I C -0.554 175.602 176.117 0.066 0.000 1.002 365 I CA -0.373 60.997 61.300 0.116 0.000 1.135 365 I CB 1.645 39.682 38.000 0.062 0.000 1.288 365 I HN 0.480 nan 8.210 nan 0.000 0.448 366 L N 7.310 128.553 121.223 0.033 0.000 2.287 366 L HA 0.598 4.938 4.340 0.000 0.000 0.287 366 L C -1.114 175.697 176.870 -0.099 0.000 1.022 366 L CA -0.197 54.569 54.840 -0.125 0.000 0.814 366 L CB 0.861 42.628 42.059 -0.487 0.000 1.217 366 L HN 0.454 nan 8.230 nan 0.000 0.420 367 F N 6.549 126.365 119.950 -0.223 0.000 2.404 367 F HA 0.682 5.210 4.527 0.000 0.000 0.345 367 F C -1.276 174.377 175.800 -0.246 0.000 1.110 367 F CA -0.565 57.295 58.000 -0.233 0.000 1.130 367 F CB 1.316 40.158 39.000 -0.263 0.000 1.129 367 F HN 0.567 nan 8.300 nan 0.000 0.500 368 L N 9.244 129.754 121.223 -1.188 0.000 2.516 368 L HA 0.592 4.932 4.340 0.000 0.000 0.267 368 L C -2.604 173.437 176.870 -1.381 0.000 0.957 368 L CA -2.004 52.114 54.840 -1.203 0.000 0.860 368 L CB 1.995 43.652 42.059 -0.669 0.000 1.265 368 L HN 0.416 nan 8.230 nan 0.000 0.403 369 P HA 0.056 nan 4.420 nan 0.000 0.272 369 P C -1.051 175.780 177.300 -0.782 0.000 1.223 369 P CA -0.172 62.215 63.100 -1.189 0.000 0.784 369 P CB 0.642 31.219 31.700 -1.872 0.000 0.923 370 N N 2.209 120.697 118.700 -0.354 0.000 2.408 370 N HA 0.198 4.938 4.740 0.000 0.000 0.257 370 N C -0.730 174.867 175.510 0.145 0.000 1.064 370 N CA -0.260 52.798 53.050 0.013 0.000 0.952 370 N CB -0.063 38.424 38.487 0.000 0.000 1.093 370 N HN 0.335 nan 8.380 nan 0.000 0.490 371 F N 0.245 120.061 119.950 -0.222 0.000 2.522 371 F HA 0.356 4.884 4.527 0.000 0.000 0.324 371 F C 1.733 177.472 175.800 -0.102 0.000 1.077 371 F CA -1.336 56.567 58.000 -0.162 0.000 0.944 371 F CB 0.662 39.552 39.000 -0.183 0.000 1.175 371 F HN 0.062 nan 8.300 nan 0.000 0.468 372 V N -0.946 118.972 119.914 0.007 0.000 2.427 372 V HA -0.070 4.050 4.120 0.000 0.000 0.248 372 V C 0.630 176.619 176.094 -0.175 0.000 1.051 372 V CA 1.222 63.474 62.300 -0.080 0.000 1.048 372 V CB -0.619 31.189 31.823 -0.025 0.000 0.666 372 V HN 0.821 nan 8.190 nan 0.000 0.456 373 K N 0.439 120.740 120.400 -0.166 0.000 2.244 373 K HA 0.484 4.804 4.320 0.000 0.000 0.260 373 K C -0.971 175.407 176.600 -0.370 0.000 0.951 373 K CA -0.767 55.401 56.287 -0.197 0.000 0.826 373 K CB 1.502 33.966 32.500 -0.060 0.000 1.108 373 K HN 0.274 nan 8.250 nan 0.000 0.433 374 M N 4.819 124.164 119.600 -0.425 0.000 2.238 374 M HA 0.202 4.682 4.480 0.000 0.000 0.350 374 M C -0.615 175.626 176.300 -0.100 0.000 1.138 374 M CA -1.134 53.908 55.300 -0.430 0.000 1.040 374 M CB 1.235 33.562 32.600 -0.455 0.000 1.639 374 M HN 0.517 nan 8.290 nan 0.000 0.451 375 L N 3.102 124.356 121.223 0.051 0.000 2.426 375 L HA 0.055 4.395 4.340 0.000 0.000 0.271 375 L C 1.436 178.324 176.870 0.030 0.000 1.169 375 L CA 0.887 55.763 54.840 0.060 0.000 0.836 375 L CB 0.447 42.572 42.059 0.110 0.000 1.112 375 L HN 0.751 nan 8.230 nan 0.000 0.465 376 E N 1.038 121.249 120.200 0.019 0.000 2.086 376 E HA -0.285 4.065 4.350 0.000 0.000 0.200 376 E C 1.802 178.414 176.600 0.020 0.000 1.012 376 E CA 1.881 58.287 56.400 0.010 0.000 0.812 376 E CB 0.174 29.880 29.700 0.010 0.000 0.743 376 E HN 0.901 nan 8.360 nan 0.000 0.453 377 S N 0.252 115.973 115.700 0.035 0.000 2.382 377 S HA -0.148 4.322 4.470 0.000 0.000 0.228 377 S C 2.050 176.671 174.600 0.035 0.000 1.027 377 S CA 0.989 59.212 58.200 0.039 0.000 0.991 377 S CB -0.319 62.912 63.200 0.052 0.000 0.823 377 S HN 0.243 nan 8.310 nan 0.000 0.469 378 I N 2.609 123.205 120.570 0.043 0.000 2.142 378 I HA -0.133 4.037 4.170 0.000 0.000 0.240 378 I C 2.695 178.827 176.117 0.025 0.000 1.078 378 I CA 1.652 62.975 61.300 0.040 0.000 1.343 378 I CB -2.144 35.919 38.000 0.106 0.000 1.046 378 I HN 0.355 nan 8.210 nan 0.000 0.405 379 T N 1.759 116.322 114.554 0.014 0.000 2.665 379 T HA -0.190 4.160 4.350 0.000 0.000 0.268 379 T C 1.708 176.409 174.700 0.002 0.000 1.035 379 T CA 1.777 63.871 62.100 -0.009 0.000 1.151 379 T CB -0.299 68.551 68.868 -0.029 0.000 0.862 379 T HN 0.285 nan 8.240 nan 0.000 0.438 380 N N 0.786 119.491 118.700 0.009 0.000 2.142 380 N HA -0.053 4.687 4.740 0.000 0.000 0.186 380 N C 1.980 177.503 175.510 0.023 0.000 1.023 380 N CA 0.851 53.909 53.050 0.014 0.000 0.852 380 N CB -0.302 38.194 38.487 0.016 0.000 0.998 380 N HN 0.398 nan 8.380 nan 0.000 0.424 381 E N 0.943 121.159 120.200 0.026 0.000 2.072 381 E HA -0.050 4.300 4.350 0.000 0.000 0.191 381 E C 2.235 178.869 176.600 0.056 0.000 0.985 381 E CA 0.321 56.742 56.400 0.036 0.000 0.801 381 E CB -0.319 29.394 29.700 0.022 0.000 0.750 381 E HN 0.371 nan 8.360 nan 0.000 0.452 382 L N 0.808 122.051 121.223 0.033 0.000 2.046 382 L HA -0.175 4.165 4.340 0.000 0.000 0.208 382 L C 2.709 179.634 176.870 0.091 0.000 1.077 382 L CA 1.158 56.032 54.840 0.057 0.000 0.747 382 L CB -0.437 41.631 42.059 0.015 0.000 0.896 382 L HN 0.122 nan 8.230 nan 0.000 0.432 383 S N 0.079 115.808 115.700 0.047 0.000 2.370 383 S HA -0.181 4.289 4.470 0.000 0.000 0.226 383 S C 1.964 176.584 174.600 0.033 0.000 1.033 383 S CA 1.316 59.534 58.200 0.031 0.000 1.011 383 S CB -0.137 63.070 63.200 0.011 0.000 0.852 383 S HN 0.327 nan 8.310 nan 0.000 0.457 384 L N -0.480 120.767 121.223 0.040 0.000 2.131 384 L HA 0.084 4.424 4.340 0.000 0.000 0.206 384 L C 2.230 179.116 176.870 0.027 0.000 1.087 384 L CA 1.120 55.969 54.840 0.016 0.000 0.767 384 L CB -0.454 41.605 42.059 -0.001 0.000 0.917 384 L HN 0.385 nan 8.230 nan 0.000 0.441 385 F N 0.267 120.184 119.950 -0.056 0.000 2.216 385 F HA -0.210 4.317 4.527 0.000 0.000 0.300 385 F C 2.530 178.303 175.800 -0.043 0.000 1.085 385 F CA 1.341 59.309 58.000 -0.053 0.000 1.326 385 F CB -0.030 38.943 39.000 -0.045 0.000 1.027 385 F HN -0.072 nan 8.300 nan 0.000 0.497 386 S N -0.211 115.548 115.700 0.098 0.000 2.442 386 S HA -0.139 4.331 4.470 0.000 0.000 0.236 386 S C 1.688 176.244 174.600 -0.074 0.000 1.007 386 S CA 0.876 59.089 58.200 0.022 0.000 0.965 386 S CB -0.228 62.997 63.200 0.042 0.000 0.773 386 S HN 0.242 nan 8.310 nan 0.000 0.504 387 K N 1.704 122.046 120.400 -0.096 0.000 2.374 387 K HA 0.123 4.443 4.320 0.000 0.000 0.196 387 K C 1.054 177.560 176.600 -0.155 0.000 1.023 387 K CA 0.156 56.381 56.287 -0.103 0.000 1.103 387 K CB -0.002 32.455 32.500 -0.072 0.000 0.848 387 K HN 0.580 nan 8.250 nan 0.000 0.528 388 T N -0.976 113.423 114.554 -0.259 0.000 2.849 388 T HA 0.081 4.431 4.350 0.000 0.000 0.276 388 T C 1.184 175.713 174.700 -0.284 0.000 0.971 388 T CA -0.584 61.333 62.100 -0.304 0.000 0.949 388 T CB 1.116 69.707 68.868 -0.462 0.000 1.093 388 T HN 0.048 nan 8.240 nan 0.000 0.545 389 Q N 0.066 119.725 119.800 -0.235 0.000 2.444 389 Q HA 0.177 4.517 4.340 0.000 0.000 0.206 389 Q C 0.881 176.766 176.000 -0.191 0.000 0.948 389 Q CA 0.116 55.817 55.803 -0.170 0.000 0.946 389 Q CB -0.945 27.728 28.738 -0.107 0.000 1.027 389 Q HN 0.785 nan 8.270 nan 0.000 0.513 390 G N 1.271 109.850 108.800 -0.368 0.000 2.544 390 G HA2 0.126 4.086 3.960 0.000 0.000 0.242 390 G HA3 0.126 4.086 3.960 0.000 0.000 0.242 390 G C -1.061 173.786 174.900 -0.089 0.000 1.247 390 G CA -0.411 44.499 45.100 -0.316 0.000 0.840 390 G HN 0.317 nan 8.290 nan 0.000 0.578 391 Q N -0.016 119.884 119.800 0.167 0.000 2.307 391 Q HA 0.270 4.610 4.340 0.000 0.000 0.262 391 Q C -0.393 175.784 176.000 0.295 0.000 0.961 391 Q CA -0.520 55.395 55.803 0.186 0.000 0.882 391 Q CB 1.076 29.875 28.738 0.101 0.000 1.264 391 Q HN 0.630 nan 8.270 nan 0.000 0.446 392 Q N 3.341 123.293 119.800 0.255 0.000 2.271 392 Q HA 0.516 4.856 4.340 0.000 0.000 0.258 392 Q C -1.208 174.813 176.000 0.035 0.000 0.936 392 Q CA -0.611 55.257 55.803 0.107 0.000 0.909 392 Q CB 1.542 30.335 28.738 0.092 0.000 1.253 392 Q HN 0.581 nan 8.270 nan 0.000 0.440 393 V N 0.737 120.646 119.914 -0.008 0.000 2.914 393 V HA 0.601 4.721 4.120 0.000 0.000 0.314 393 V C 0.069 176.152 176.094 -0.020 0.000 1.084 393 V CA -0.144 62.164 62.300 0.013 0.000 0.963 393 V CB 1.853 33.702 31.823 0.043 0.000 1.025 393 V HN 0.844 nan 8.190 nan 0.000 0.432 394 S N 0.658 116.361 115.700 0.006 0.000 2.559 394 S HA 0.336 4.806 4.470 0.000 0.000 0.226 394 S C 0.637 175.363 174.600 0.210 0.000 1.000 394 S CA 0.345 58.523 58.200 -0.037 0.000 0.948 394 S CB 0.090 63.249 63.200 -0.067 0.000 0.870 394 S HN 1.275 nan 8.310 nan 0.000 0.497 395 S N 0.461 116.293 115.700 0.220 0.000 2.521 395 S HA 0.614 5.084 4.470 0.000 0.000 0.295 395 S C 0.501 175.099 174.600 -0.003 0.000 1.098 395 S CA -0.819 57.474 58.200 0.154 0.000 0.999 395 S CB 1.013 64.253 63.200 0.067 0.000 1.034 395 S HN 0.313 nan 8.310 nan 0.000 0.483 396 L N 4.116 125.197 121.223 -0.238 0.000 2.275 396 L HA 0.053 4.394 4.340 0.000 0.000 0.215 396 L C 2.291 178.994 176.870 -0.278 0.000 1.119 396 L CA 0.717 55.245 54.840 -0.520 0.000 0.790 396 L CB -0.202 41.494 42.059 -0.605 0.000 0.919 396 L HN 0.588 nan 8.230 nan 0.000 0.443 397 K N -0.102 120.245 120.400 -0.089 0.000 2.283 397 K HA -0.120 4.200 4.320 0.000 0.000 0.202 397 K C 0.945 177.547 176.600 0.002 0.000 1.048 397 K CA 0.936 57.223 56.287 0.000 0.000 0.948 397 K CB -0.155 32.359 32.500 0.023 0.000 0.742 397 K HN 0.325 nan 8.250 nan 0.000 0.458 398 D N 0.562 120.944 120.400 -0.030 0.000 2.340 398 D HA 0.064 4.704 4.640 0.000 0.000 0.220 398 D C 0.720 177.001 176.300 -0.032 0.000 1.039 398 D CA 0.170 54.164 54.000 -0.011 0.000 0.866 398 D CB 0.220 41.023 40.800 0.005 0.000 0.913 398 D HN 0.089 nan 8.370 nan 0.000 0.523 399 L N 1.225 122.376 121.223 -0.120 0.000 2.453 399 L HA 0.229 4.569 4.340 0.000 0.000 0.261 399 L C -1.890 175.050 176.870 0.117 0.000 1.179 399 L CA -1.713 53.043 54.840 -0.141 0.000 0.813 399 L CB 0.082 41.726 42.059 -0.690 0.000 1.110 399 L HN -0.260 nan 8.230 nan 0.000 0.466 400 P HA 0.017 nan 4.420 nan 0.000 0.267 400 P C 0.142 177.631 177.300 0.315 0.000 1.200 400 P CA 0.061 63.306 63.100 0.241 0.000 0.772 400 P CB 0.518 32.355 31.700 0.229 0.000 0.855 401 T N -1.188 113.475 114.554 0.181 0.000 3.035 401 T HA 0.011 4.361 4.350 0.000 0.000 0.259 401 T C 0.923 175.651 174.700 0.046 0.000 1.078 401 T CA 0.556 62.732 62.100 0.126 0.000 1.132 401 T CB -0.171 68.747 68.868 0.083 0.000 0.900 401 T HN 0.577 nan 8.240 nan 0.000 0.480 402 S N 1.558 117.287 115.700 0.049 0.000 2.687 402 S HA 0.559 5.029 4.470 0.000 0.000 0.283 402 S C -3.076 171.525 174.600 0.002 0.000 1.170 402 S CA -1.800 56.406 58.200 0.010 0.000 1.008 402 S CB 0.835 64.048 63.200 0.021 0.000 1.026 402 S HN -0.084 nan 8.310 nan 0.000 0.541 403 P HA 0.193 nan 4.420 nan 0.000 0.265 403 P C 0.085 177.401 177.300 0.027 0.000 1.193 403 P CA -0.446 62.635 63.100 -0.032 0.000 0.765 403 P CB 0.294 31.974 31.700 -0.033 0.000 0.823 404 V N 0.252 120.199 119.914 0.055 0.000 3.513 404 V HA 0.334 4.455 4.120 0.000 0.000 0.297 404 V C 0.956 177.097 176.094 0.079 0.000 1.058 404 V CA -0.088 62.269 62.300 0.095 0.000 1.003 404 V CB 0.771 32.691 31.823 0.162 0.000 1.236 404 V HN 0.343 nan 8.190 nan 0.000 0.436 405 D N -0.472 119.979 120.400 0.085 0.000 2.213 405 D HA 0.178 4.818 4.640 0.000 0.000 0.205 405 D C 0.082 176.445 176.300 0.105 0.000 0.961 405 D CA 1.391 55.439 54.000 0.080 0.000 0.853 405 D CB 0.704 41.542 40.800 0.064 0.000 0.967 405 D HN 0.390 nan 8.370 nan 0.000 0.496 406 L N 0.345 121.638 121.223 0.117 0.000 2.549 406 L HA 0.284 4.624 4.340 0.000 0.000 0.259 406 L C -1.618 175.347 176.870 0.160 0.000 0.934 406 L CA -0.649 54.277 54.840 0.142 0.000 0.865 406 L CB 2.377 44.493 42.059 0.094 0.000 1.352 406 L HN -0.363 nan 8.230 nan 0.000 0.410 407 V N 5.760 125.785 119.914 0.185 0.000 2.398 407 V HA 0.526 4.646 4.120 0.000 0.000 0.286 407 V C -0.009 176.190 176.094 0.176 0.000 1.026 407 V CA -0.364 62.058 62.300 0.203 0.000 0.868 407 V CB 1.620 33.582 31.823 0.232 0.000 0.982 407 V HN 0.582 nan 8.190 nan 0.000 0.443 408 I N 4.356 125.013 120.570 0.146 0.000 2.330 408 I HA 0.346 4.516 4.170 0.000 0.000 0.289 408 I C -0.126 176.062 176.117 0.118 0.000 1.001 408 I CA -0.406 60.965 61.300 0.120 0.000 1.193 408 I CB 1.457 39.507 38.000 0.084 0.000 1.345 408 I HN 0.581 nan 8.210 nan 0.000 0.461 409 N N 6.204 124.977 118.700 0.121 0.000 2.462 409 N HA 0.259 4.999 4.740 0.000 0.000 0.242 409 N C -0.724 174.855 175.510 0.115 0.000 1.010 409 N CA -0.389 52.730 53.050 0.115 0.000 0.939 409 N CB 0.782 39.333 38.487 0.107 0.000 1.127 409 N HN 0.564 nan 8.380 nan 0.000 0.509 410 C N 4.381 123.754 119.300 0.122 0.000 2.624 410 C HA 0.299 4.759 4.460 0.000 0.000 0.263 410 C C 1.827 176.955 174.990 0.231 0.000 1.587 410 C CA -0.503 58.606 59.018 0.152 0.000 1.718 410 C CB -1.572 26.236 27.740 0.114 0.000 3.050 410 C HN 0.771 nan 8.230 nan 0.000 0.517 411 L N 0.253 121.613 121.223 0.228 0.000 2.095 411 L HA 0.048 4.388 4.340 0.000 0.000 0.204 411 L C 0.785 177.994 176.870 0.566 0.000 1.080 411 L CA 1.504 56.535 54.840 0.317 0.000 0.759 411 L CB -0.002 42.102 42.059 0.076 0.000 0.914 411 L HN 0.384 nan 8.230 nan 0.000 0.439 412 D N -1.593 119.035 120.400 0.381 0.000 2.163 412 D HA 0.272 4.912 4.640 0.000 0.000 0.248 412 D C -1.191 175.028 176.300 -0.135 0.000 1.035 412 D CA -0.274 53.871 54.000 0.241 0.000 0.872 412 D CB 1.837 42.747 40.800 0.184 0.000 1.183 412 D HN -0.049 nan 8.370 nan 0.000 0.445 413 C N 5.389 124.453 119.300 -0.394 0.000 2.482 413 C HA 0.505 4.965 4.460 0.000 0.000 0.317 413 C C -1.485 173.356 174.990 -0.248 0.000 1.197 413 C CA -2.030 56.697 59.018 -0.485 0.000 1.432 413 C CB 1.302 28.492 27.740 -0.917 0.000 2.062 413 C HN 0.587 nan 8.230 nan 0.000 0.471 414 P HA -0.146 nan 4.420 nan 0.000 0.217 414 P C 0.787 177.970 177.300 -0.196 0.000 1.148 414 P CA 1.707 64.626 63.100 -0.303 0.000 0.828 414 P CB 0.163 31.491 31.700 -0.619 0.000 0.783 415 E N -0.884 119.268 120.200 -0.080 0.000 2.489 415 E HA 0.039 4.389 4.350 0.000 0.000 0.193 415 E C 0.216 176.834 176.600 0.030 0.000 1.057 415 E CA 0.176 56.583 56.400 0.012 0.000 0.866 415 E CB -0.164 29.583 29.700 0.079 0.000 0.916 415 E HN 0.401 nan 8.360 nan 0.000 0.500 416 N N 1.286 119.983 118.700 -0.004 0.000 2.757 416 N HA 0.034 4.774 4.740 0.000 0.000 0.296 416 N C 0.452 175.950 175.510 -0.020 0.000 1.874 416 N CA 0.039 53.121 53.050 0.054 0.000 0.885 416 N CB 1.796 40.357 38.487 0.123 0.000 1.242 416 N HN -0.076 nan 8.380 nan 0.000 0.488 417 V N -0.024 119.843 119.914 -0.078 0.000 2.667 417 V HA -0.057 4.064 4.120 0.000 0.000 0.252 417 V C 1.177 177.072 176.094 -0.331 0.000 1.065 417 V CA 1.454 63.599 62.300 -0.257 0.000 1.083 417 V CB -0.412 31.198 31.823 -0.356 0.000 0.692 417 V HN 0.297 nan 8.190 nan 0.000 0.468 418 F N -0.895 118.995 119.950 -0.100 0.000 2.748 418 F HA 0.049 4.577 4.527 0.000 0.000 0.299 418 F C 1.806 177.538 175.800 -0.114 0.000 1.154 418 F CA 0.666 58.610 58.000 -0.093 0.000 1.446 418 F CB -0.293 38.684 39.000 -0.040 0.000 1.112 418 F HN 0.160 nan 8.300 nan 0.000 0.584 419 L N 0.223 121.445 121.223 -0.001 0.000 2.083 419 L HA -0.162 4.178 4.340 0.000 0.000 0.209 419 L C 2.345 178.918 176.870 -0.496 0.000 1.083 419 L CA 1.618 56.417 54.840 -0.069 0.000 0.752 419 L CB -0.394 41.691 42.059 0.044 0.000 0.899 419 L HN -0.002 nan 8.230 nan 0.000 0.433 420 R N -0.667 119.395 120.500 -0.729 0.000 2.152 420 R HA -0.129 4.211 4.340 0.000 0.000 0.232 420 R C 1.182 177.186 176.300 -0.493 0.000 1.117 420 R CA 1.233 56.681 56.100 -1.086 0.000 0.981 420 R CB -0.338 29.511 30.300 -0.753 0.000 0.870 420 R HN 0.386 nan 8.270 nan 0.000 0.451 421 D N 0.473 120.708 120.400 -0.276 0.000 2.349 421 D HA -0.019 4.621 4.640 0.000 0.000 0.215 421 D C 0.255 176.503 176.300 -0.086 0.000 1.016 421 D CA 0.612 54.539 54.000 -0.122 0.000 0.870 421 D CB 0.155 40.939 40.800 -0.027 0.000 0.917 421 D HN 0.258 nan 8.370 nan 0.000 0.524 422 Q N 0.679 120.390 119.800 -0.148 0.000 2.299 422 Q HA 0.140 4.480 4.340 0.000 0.000 0.246 422 Q C -1.678 174.233 176.000 -0.148 0.000 0.935 422 Q CA -1.559 54.185 55.803 -0.099 0.000 0.887 422 Q CB 0.943 29.662 28.738 -0.031 0.000 1.223 422 Q HN -0.079 nan 8.270 nan 0.000 0.439 423 P HA -0.223 nan 4.420 nan 0.000 0.216 423 P C 1.158 178.493 177.300 0.059 0.000 1.153 423 P CA 1.531 64.657 63.100 0.044 0.000 0.858 423 P CB -0.207 31.560 31.700 0.112 0.000 0.789 424 W N -1.115 120.264 121.300 0.132 0.000 2.363 424 W HA -0.183 4.477 4.660 0.000 0.000 0.296 424 W C 1.926 178.537 176.519 0.153 0.000 1.212 424 W CA 0.538 57.973 57.345 0.150 0.000 1.260 424 W CB -1.903 27.687 29.460 0.216 0.000 1.131 424 W HN 0.030 nan 8.180 nan 0.000 0.530 425 Y N 2.630 122.302 120.300 -1.046 0.000 2.133 425 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 425 Y C 2.749 178.436 175.900 -0.354 0.000 1.134 425 Y CA 3.146 60.664 58.100 -0.969 0.000 1.133 425 Y CB -0.500 37.253 38.460 -1.178 0.000 0.987 425 Y HN -0.191 nan 8.280 nan 0.000 0.502 426 K N -0.039 120.325 120.400 -0.059 0.000 2.063 426 K HA -0.203 4.117 4.320 0.000 0.000 0.208 426 K C 2.280 178.849 176.600 -0.052 0.000 1.048 426 K CA 1.318 57.594 56.287 -0.018 0.000 0.928 426 K CB -0.434 32.066 32.500 0.001 0.000 0.713 426 K HN 0.408 nan 8.250 nan 0.000 0.442 427 A N 1.425 124.222 122.820 -0.039 0.000 1.969 427 A HA -0.065 4.255 4.320 0.000 0.000 0.218 427 A C 2.358 179.915 177.584 -0.045 0.000 1.169 427 A CA 1.680 53.708 52.037 -0.015 0.000 0.635 427 A CB -0.591 18.419 19.000 0.017 0.000 0.810 427 A HN 0.333 nan 8.150 nan 0.000 0.445 428 A N -0.547 122.198 122.820 -0.124 0.000 1.898 428 A HA 0.055 4.375 4.320 0.000 0.000 0.216 428 A C 2.211 179.748 177.584 -0.077 0.000 1.181 428 A CA 1.597 53.531 52.037 -0.172 0.000 0.620 428 A CB -0.883 18.020 19.000 -0.161 0.000 0.819 428 A HN 0.338 nan 8.150 nan 0.000 0.442 429 V N 0.053 119.865 119.914 -0.170 0.000 2.255 429 V HA -0.291 3.830 4.120 0.000 0.000 0.247 429 V C 3.090 179.168 176.094 -0.026 0.000 1.051 429 V CA 2.091 64.323 62.300 -0.114 0.000 1.018 429 V CB -1.302 30.440 31.823 -0.135 0.000 0.641 429 V HN 0.617 nan 8.190 nan 0.000 0.445 430 A N -1.105 121.706 122.820 -0.015 0.000 1.883 430 A HA -0.311 4.009 4.320 0.000 0.000 0.217 430 A C 1.977 179.570 177.584 0.015 0.000 1.186 430 A CA 2.195 54.231 52.037 -0.002 0.000 0.624 430 A CB -1.033 17.971 19.000 0.006 0.000 0.822 430 A HN 0.744 nan 8.150 nan 0.000 0.444 431 W N 0.507 121.741 121.300 -0.109 0.000 2.335 431 W HA -0.155 4.505 4.660 0.000 0.000 0.311 431 W C 2.502 178.972 176.519 -0.082 0.000 1.213 431 W CA 2.468 59.750 57.345 -0.106 0.000 1.274 431 W CB -0.174 29.192 29.460 -0.158 0.000 1.148 431 W HN 0.376 nan 8.180 nan 0.000 0.498 432 A N 0.626 123.562 122.820 0.194 0.000 1.877 432 A HA -0.262 4.058 4.320 0.000 0.000 0.216 432 A C 1.777 179.281 177.584 -0.132 0.000 1.186 432 A CA 2.002 54.077 52.037 0.063 0.000 0.620 432 A CB -1.125 17.958 19.000 0.138 0.000 0.822 432 A HN 0.424 nan 8.150 nan 0.000 0.443 433 N N -0.080 118.563 118.700 -0.094 0.000 2.520 433 N HA -0.131 4.609 4.740 0.000 0.000 0.185 433 N C 1.786 177.201 175.510 -0.159 0.000 1.068 433 N CA 1.364 54.352 53.050 -0.103 0.000 0.911 433 N CB -0.255 38.196 38.487 -0.060 0.000 0.961 433 N HN 0.902 nan 8.380 nan 0.000 0.446 434 Q N -0.303 119.350 119.800 -0.246 0.000 2.391 434 Q HA 0.079 4.419 4.340 0.000 0.000 0.211 434 Q C 1.339 177.106 176.000 -0.387 0.000 0.908 434 Q CA 0.404 56.041 55.803 -0.276 0.000 0.920 434 Q CB -0.106 28.484 28.738 -0.247 0.000 1.056 434 Q HN 0.181 nan 8.270 nan 0.000 0.523 435 N N 0.702 119.048 118.700 -0.589 0.000 2.270 435 N HA -0.137 4.603 4.740 0.000 0.000 0.181 435 N C 0.181 175.500 175.510 -0.319 0.000 1.016 435 N CA 1.144 53.812 53.050 -0.638 0.000 0.870 435 N CB 0.195 38.039 38.487 -1.073 0.000 0.979 435 N HN 0.212 nan 8.380 nan 0.000 0.431 436 R N -1.683 118.679 120.500 -0.231 0.000 3.426 436 R HA -0.122 4.218 4.340 0.000 0.000 0.478 436 R C 0.180 176.429 176.300 -0.084 0.000 0.673 436 R CA 0.925 56.946 56.100 -0.132 0.000 1.455 436 R CB -2.515 27.721 30.300 -0.107 0.000 2.122 436 R HN 0.327 nan 8.270 nan 0.000 0.418 437 A N 3.374 126.148 122.820 -0.077 0.000 2.425 437 A HA 0.476 4.796 4.320 0.000 0.000 0.242 437 A C -1.573 176.024 177.584 0.021 0.000 1.077 437 A CA -0.574 51.463 52.037 -0.001 0.000 0.781 437 A CB -0.134 18.890 19.000 0.039 0.000 1.020 437 A HN 0.034 nan 8.150 nan 0.000 0.494 438 P HA 0.264 nan 4.420 nan 0.000 0.271 438 P C -0.837 176.564 177.300 0.168 0.000 1.218 438 P CA -0.046 63.084 63.100 0.049 0.000 0.780 438 P CB 0.742 32.505 31.700 0.105 0.000 0.901 439 V N 4.009 123.982 119.914 0.099 0.000 2.398 439 V HA 0.212 4.332 4.120 0.000 0.000 0.286 439 V C 0.276 176.558 176.094 0.312 0.000 1.026 439 V CA -0.717 61.688 62.300 0.175 0.000 0.868 439 V CB 1.270 33.147 31.823 0.090 0.000 0.982 439 V HN 0.415 nan 8.190 nan 0.000 0.443 440 L N 5.264 126.704 121.223 0.361 0.000 2.272 440 L HA 0.590 4.930 4.340 0.000 0.000 0.289 440 L C 0.202 177.188 176.870 0.194 0.000 1.032 440 L CA 0.661 55.706 54.840 0.342 0.000 0.810 440 L CB 1.548 43.718 42.059 0.185 0.000 1.205 440 L HN 0.604 nan 8.230 nan 0.000 0.422 441 S N 6.363 122.170 115.700 0.177 0.000 2.429 441 S HA 0.567 5.037 4.470 0.000 0.000 0.302 441 S C -0.080 174.587 174.600 0.111 0.000 1.115 441 S CA -0.385 57.892 58.200 0.130 0.000 1.095 441 S CB 0.467 63.736 63.200 0.115 0.000 0.987 441 S HN 0.527 nan 8.310 nan 0.000 0.474 442 I N 3.113 123.741 120.570 0.096 0.000 2.312 442 I HA 0.172 4.343 4.170 0.000 0.000 0.291 442 I C 0.183 176.349 176.117 0.082 0.000 1.031 442 I CA -0.099 61.251 61.300 0.083 0.000 1.293 442 I CB 0.536 38.580 38.000 0.073 0.000 1.403 442 I HN 0.582 nan 8.210 nan 0.000 0.484 443 D N 5.490 125.934 120.400 0.074 0.000 2.746 443 D HA -0.108 4.532 4.640 0.000 0.000 0.241 443 D C -2.237 174.089 176.300 0.044 0.000 1.140 443 D CA 0.029 54.062 54.000 0.054 0.000 0.707 443 D CB -0.078 40.756 40.800 0.057 0.000 1.034 443 D HN 0.258 nan 8.370 nan 0.000 0.423 444 P HA 0.356 nan 4.420 nan 0.000 0.276 444 P C -2.477 174.834 177.300 0.018 0.000 1.252 444 P CA -1.068 62.059 63.100 0.047 0.000 0.802 444 P CB 0.115 31.852 31.700 0.062 0.000 1.035 445 P HA 0.004 nan 4.420 nan 0.000 0.269 445 P C 1.221 178.520 177.300 -0.001 0.000 1.215 445 P CA -0.061 63.030 63.100 -0.015 0.000 0.780 445 P CB 0.336 32.029 31.700 -0.012 0.000 0.898 446 V N 1.235 121.150 119.914 0.001 0.000 2.358 446 V HA -0.173 3.947 4.120 0.000 0.000 0.246 446 V C 0.955 176.940 176.094 -0.181 0.000 1.047 446 V CA 1.921 64.196 62.300 -0.041 0.000 1.035 446 V CB -1.155 30.680 31.823 0.020 0.000 0.658 446 V HN 0.627 nan 8.190 nan 0.000 0.452 454 D N 5.498 125.936 120.400 0.063 0.000 2.348 454 D HA 0.456 5.096 4.640 0.000 0.000 0.253 454 D C 0.152 176.467 176.300 0.025 0.000 1.161 454 D CA 0.239 54.284 54.000 0.076 0.000 0.876 454 D CB 1.802 42.637 40.800 0.058 0.000 1.160 454 D HN 0.561 nan 8.370 nan 0.000 0.459 455 A N 2.789 125.626 122.820 0.030 0.000 2.309 455 A HA 0.188 4.508 4.320 0.000 0.000 0.298 455 A C 1.331 178.858 177.584 -0.096 0.000 1.165 455 A CA -0.565 51.479 52.037 0.013 0.000 0.821 455 A CB 0.957 20.004 19.000 0.077 0.000 1.102 455 A HN 0.568 nan 8.150 nan 0.000 0.500 456 K N 1.895 122.149 120.400 -0.244 0.000 2.062 456 K HA -0.004 4.316 4.320 0.000 0.000 0.205 456 K C -0.311 175.943 176.600 -0.578 0.000 1.051 456 K CA 0.937 56.858 56.287 -0.611 0.000 0.941 456 K CB 0.071 31.837 32.500 -1.224 0.000 0.719 456 K HN 0.774 nan 8.250 nan 0.000 0.440 457 W N 0.157 121.489 121.300 0.053 0.000 2.936 457 W HA 0.411 5.071 4.660 0.000 0.000 0.338 457 W C -0.959 175.597 176.519 0.061 0.000 1.121 457 W CA -1.000 56.395 57.345 0.083 0.000 1.209 457 W CB 1.519 30.972 29.460 -0.011 0.000 1.420 457 W HN -0.192 nan 8.180 nan 0.000 0.516 458 S N 1.708 117.606 115.700 0.330 0.000 2.542 458 S HA 0.590 5.060 4.470 0.000 0.000 0.293 458 S C -1.327 173.389 174.600 0.194 0.000 1.089 458 S CA -0.689 57.635 58.200 0.206 0.000 0.961 458 S CB 2.274 65.553 63.200 0.132 0.000 1.062 458 S HN 0.341 nan 8.310 nan 0.000 0.483 459 L N 3.023 124.324 121.223 0.130 0.000 2.316 459 L HA 0.760 5.100 4.340 0.000 0.000 0.280 459 L C -0.023 176.907 176.870 0.100 0.000 1.006 459 L CA -0.275 54.636 54.840 0.118 0.000 0.836 459 L CB 0.475 42.580 42.059 0.077 0.000 1.221 459 L HN 0.784 nan 8.230 nan 0.000 0.418 460 A N 5.730 128.608 122.820 0.097 0.000 2.322 460 A HA 0.716 5.036 4.320 0.000 0.000 0.269 460 A C -0.798 176.882 177.584 0.161 0.000 1.094 460 A CA -0.449 51.646 52.037 0.097 0.000 0.807 460 A CB 0.400 19.433 19.000 0.055 0.000 1.047 460 A HN 0.714 nan 8.150 nan 0.000 0.487 461 L N 2.120 123.466 121.223 0.205 0.000 2.342 461 L HA 0.560 4.900 4.340 0.000 0.000 0.276 461 L C 1.172 178.258 176.870 0.359 0.000 0.997 461 L CA 0.217 55.211 54.840 0.255 0.000 0.838 461 L CB 0.984 43.173 42.059 0.216 0.000 1.224 461 L HN 1.238 nan 8.230 nan 0.000 0.416 462 G N 3.838 112.838 108.800 0.333 0.000 5.045 462 G HA2 -0.261 3.699 3.960 0.000 0.000 0.229 462 G HA3 -0.261 3.699 3.960 0.000 0.000 0.229 462 G C -0.167 174.964 174.900 0.384 0.000 1.440 462 G CA -0.055 45.252 45.100 0.346 0.000 0.936 462 G HN 0.397 nan 8.290 nan 0.000 0.690 463 L N 2.169 123.601 121.223 0.347 0.000 2.409 463 L HA 0.550 4.891 4.340 0.000 0.000 0.262 463 L C -2.317 174.751 176.870 0.330 0.000 0.992 463 L CA -2.189 52.837 54.840 0.310 0.000 0.817 463 L CB 2.903 45.141 42.059 0.300 0.000 1.350 463 L HN 0.235 nan 8.230 nan 0.000 0.411 464 P HA 0.244 nan 4.420 nan 0.000 0.278 464 P C -0.792 176.649 177.300 0.236 0.000 1.238 464 P CA -0.360 62.846 63.100 0.176 0.000 0.794 464 P CB 1.037 32.772 31.700 0.057 0.000 0.955 465 L N 3.566 124.888 121.223 0.166 0.000 2.466 465 L HA 0.234 4.574 4.340 0.000 0.000 0.257 465 L C -1.436 175.576 176.870 0.236 0.000 1.189 465 L CA -2.015 52.928 54.840 0.171 0.000 0.813 465 L CB -0.059 42.059 42.059 0.098 0.000 1.118 465 L HN 0.248 nan 8.230 nan 0.000 0.471 466 P HA 0.101 nan 4.420 nan 0.000 0.235 466 P C -0.463 176.939 177.300 0.171 0.000 1.765 466 P CA 0.098 63.311 63.100 0.189 0.000 1.034 466 P CB -0.364 31.387 31.700 0.086 0.000 1.984 467 L N 0.675 122.053 121.223 0.258 0.000 2.456 467 L HA 0.287 4.627 4.340 0.000 0.000 0.272 467 L C 1.582 178.555 176.870 0.173 0.000 1.189 467 L CA 0.039 54.977 54.840 0.163 0.000 0.846 467 L CB 0.105 42.237 42.059 0.121 0.000 1.111 467 L HN 0.214 nan 8.230 nan 0.000 0.475 468 G N 0.951 109.800 108.800 0.081 0.000 2.702 468 G HA2 0.238 4.198 3.960 0.000 0.000 0.254 468 G HA3 0.238 4.198 3.960 0.000 0.000 0.254 468 G C 0.635 175.582 174.900 0.080 0.000 1.380 468 G CA -0.185 44.957 45.100 0.070 0.000 1.042 468 G HN 0.809 nan 8.290 nan 0.000 0.557 469 E N -1.051 119.178 120.200 0.049 0.000 2.274 469 E HA -0.108 4.242 4.350 0.000 0.000 0.194 469 E C 1.173 177.703 176.600 -0.117 0.000 0.996 469 E CA 0.744 57.120 56.400 -0.040 0.000 0.840 469 E CB -0.266 29.373 29.700 -0.101 0.000 0.772 469 E HN 0.603 nan 8.360 nan 0.000 0.491 470 H N 0.348 119.414 119.070 -0.007 0.000 2.556 470 H HA 0.195 4.752 4.556 0.000 0.000 0.268 470 H C 1.535 176.863 175.328 -0.001 0.000 0.996 470 H CA 0.791 56.833 56.048 -0.010 0.000 1.157 470 H CB 0.416 30.171 29.762 -0.011 0.000 1.355 470 H HN 0.346 nan 8.280 nan 0.000 0.597 471 A N 0.659 123.535 122.820 0.094 0.000 2.178 471 A HA 0.313 4.633 4.320 0.000 0.000 0.211 471 A C 1.812 179.428 177.584 0.054 0.000 1.157 471 A CA 0.768 52.850 52.037 0.076 0.000 0.780 471 A CB -0.108 18.938 19.000 0.076 0.000 0.828 471 A HN 0.498 nan 8.150 nan 0.000 0.476 472 G N -0.024 108.782 108.800 0.010 0.000 2.547 472 G HA2 -0.310 3.650 3.960 0.000 0.000 0.271 472 G HA3 -0.310 3.650 3.960 0.000 0.000 0.271 472 G C 0.007 174.923 174.900 0.026 0.000 1.209 472 G CA 0.179 45.264 45.100 -0.026 0.000 0.959 472 G HN 0.690 nan 8.290 nan 0.000 0.563 473 R N -0.029 120.507 120.500 0.060 0.000 2.316 473 R HA 0.480 4.821 4.340 0.000 0.000 0.314 473 R C 0.209 176.649 176.300 0.233 0.000 1.069 473 R CA -0.117 56.070 56.100 0.145 0.000 0.959 473 R CB 0.375 30.851 30.300 0.293 0.000 0.987 473 R HN 0.403 nan 8.270 nan 0.000 0.446 474 I N 3.882 124.444 120.570 -0.013 0.000 2.353 474 I HA 0.234 4.404 4.170 0.000 0.000 0.293 474 I C -0.405 175.578 176.117 -0.224 0.000 0.992 474 I CA -0.371 60.884 61.300 -0.075 0.000 1.268 474 I CB 0.662 38.465 38.000 -0.328 0.000 1.387 474 I HN 0.452 nan 8.210 nan 0.000 0.478 475 Y N 5.531 125.782 120.300 -0.082 0.000 2.524 475 Y HA 0.615 5.166 4.550 0.000 0.000 0.344 475 Y C -0.602 175.283 175.900 -0.025 0.000 1.012 475 Y CA -1.086 56.985 58.100 -0.048 0.000 1.068 475 Y CB 2.083 40.547 38.460 0.007 0.000 1.249 475 Y HN 0.333 nan 8.280 nan 0.000 0.468 476 L N 2.275 123.602 121.223 0.173 0.000 2.341 476 L HA 0.610 4.950 4.340 0.000 0.000 0.278 476 L C -1.141 175.955 176.870 0.377 0.000 1.005 476 L CA -0.676 54.299 54.840 0.224 0.000 0.818 476 L CB 1.265 43.413 42.059 0.148 0.000 1.259 476 L HN 0.829 nan 8.230 nan 0.000 0.418 477 C N 3.825 123.310 119.300 0.308 0.000 2.341 477 C HA 0.486 4.946 4.460 0.000 0.000 0.338 477 C C -0.170 174.912 174.990 0.152 0.000 1.257 477 C CA -0.705 58.435 59.018 0.204 0.000 1.883 477 C CB 0.508 28.328 27.740 0.133 0.000 2.334 477 C HN 0.880 nan 8.230 nan 0.000 0.524 478 D N 3.470 123.693 120.400 -0.296 0.000 2.343 478 D HA 0.218 4.858 4.640 0.000 0.000 0.255 478 D C 0.723 176.980 176.300 -0.072 0.000 1.187 478 D CA -0.133 53.565 54.000 -0.502 0.000 0.875 478 D CB 0.505 40.591 40.800 -1.190 0.000 1.136 478 D HN 0.592 nan 8.370 nan 0.000 0.469 479 I N 0.613 121.198 120.570 0.024 0.000 3.877 479 I HA 0.481 4.651 4.170 0.000 0.000 0.332 479 I C 1.021 177.160 176.117 0.037 0.000 1.525 479 I CA -0.492 60.838 61.300 0.051 0.000 1.146 479 I CB 0.165 38.207 38.000 0.071 0.000 1.137 479 I HN 0.504 nan 8.210 nan 0.000 0.424 480 G N 2.222 111.041 108.800 0.032 0.000 2.132 480 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 480 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 480 G C 0.026 174.934 174.900 0.013 0.000 0.989 480 G CA -0.078 45.045 45.100 0.038 0.000 0.676 480 G HN 0.485 nan 8.290 nan 0.000 0.522 481 I N 2.131 122.700 120.570 -0.002 0.000 2.452 481 I HA 0.243 4.413 4.170 0.000 0.000 0.287 481 I C -1.473 174.643 176.117 -0.001 0.000 1.079 481 I CA -1.821 59.418 61.300 -0.102 0.000 1.387 481 I CB 0.657 38.449 38.000 -0.347 0.000 1.404 481 I HN -0.076 nan 8.210 nan 0.000 0.522 482 P HA 0.053 nan 4.420 nan 0.000 0.272 482 P C 0.385 177.748 177.300 0.105 0.000 1.223 482 P CA -0.417 62.702 63.100 0.032 0.000 0.784 482 P CB 0.719 32.402 31.700 -0.028 0.000 0.923 483 Q N 1.078 120.982 119.800 0.174 0.000 2.112 483 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 483 Q C 1.601 177.707 176.000 0.176 0.000 0.987 483 Q CA 1.795 57.746 55.803 0.248 0.000 0.858 483 Q CB -0.056 28.772 28.738 0.150 0.000 0.905 483 Q HN 0.489 nan 8.270 nan 0.000 0.420 484 Q N -0.845 118.982 119.800 0.044 0.000 2.297 484 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 484 Q C 2.033 177.995 176.000 -0.063 0.000 0.962 484 Q CA 0.981 56.773 55.803 -0.017 0.000 0.879 484 Q CB 0.271 28.968 28.738 -0.069 0.000 0.947 484 Q HN 0.241 nan 8.270 nan 0.000 0.462 485 V N 0.163 120.005 119.914 -0.121 0.000 2.427 485 V HA -0.227 3.893 4.120 0.000 0.000 0.248 485 V C 1.674 177.640 176.094 -0.214 0.000 1.051 485 V CA 1.643 63.826 62.300 -0.195 0.000 1.048 485 V CB -0.522 31.129 31.823 -0.288 0.000 0.666 485 V HN 0.281 nan 8.190 nan 0.000 0.456 486 F N 0.455 120.317 119.950 -0.146 0.000 2.134 486 F HA -0.196 4.331 4.527 0.000 0.000 0.299 486 F C 2.628 178.392 175.800 -0.060 0.000 1.097 486 F CA 1.646 59.567 58.000 -0.132 0.000 1.264 486 F CB -0.667 38.222 39.000 -0.186 0.000 1.001 486 F HN 0.145 nan 8.300 nan 0.000 0.479 487 Q N -0.199 119.684 119.800 0.139 0.000 2.170 487 Q HA -0.246 4.094 4.340 0.000 0.000 0.203 487 Q C 2.082 178.106 176.000 0.039 0.000 0.976 487 Q CA 1.606 57.453 55.803 0.072 0.000 0.858 487 Q CB -0.336 28.426 28.738 0.041 0.000 0.907 487 Q HN 0.530 nan 8.270 nan 0.000 0.433 488 E N 0.368 120.578 120.200 0.018 0.000 2.208 488 E HA -0.114 4.236 4.350 0.000 0.000 0.193 488 E C 1.495 178.101 176.600 0.010 0.000 0.988 488 E CA 1.053 57.462 56.400 0.014 0.000 0.828 488 E CB 0.368 30.082 29.700 0.024 0.000 0.763 488 E HN 0.306 nan 8.360 nan 0.000 0.478 489 V N -3.417 116.499 119.914 0.003 0.000 3.514 489 V HA 0.451 4.571 4.120 0.000 0.000 0.301 489 V C 0.980 177.091 176.094 0.029 0.000 1.346 489 V CA 0.458 62.759 62.300 0.002 0.000 1.156 489 V CB 0.022 31.827 31.823 -0.030 0.000 1.029 489 V HN 0.258 nan 8.190 nan 0.000 0.428 490 G N 0.906 109.731 108.800 0.042 0.000 2.157 490 G HA2 -0.218 3.742 3.960 0.000 0.000 0.239 490 G HA3 -0.218 3.742 3.960 0.000 0.000 0.239 490 G C -0.100 174.840 174.900 0.067 0.000 0.982 490 G CA 0.185 45.313 45.100 0.047 0.000 0.650 490 G HN 0.614 nan 8.290 nan 0.000 0.527 491 I N 1.205 121.837 120.570 0.104 0.000 2.325 491 I HA 0.216 4.386 4.170 0.000 0.000 0.291 491 I C 0.276 176.460 176.117 0.112 0.000 1.019 491 I CA -0.883 60.496 61.300 0.133 0.000 1.302 491 I CB 1.206 39.349 38.000 0.237 0.000 1.401 491 I HN 0.058 nan 8.210 nan 0.000 0.485 492 N N 6.879 125.616 118.700 0.062 0.000 2.415 492 N HA 0.046 4.786 4.740 0.000 0.000 0.250 492 N C -1.299 174.197 175.510 -0.024 0.000 1.127 492 N CA 0.066 53.129 53.050 0.022 0.000 0.945 492 N CB 0.095 38.602 38.487 0.033 0.000 1.196 492 N HN 0.411 nan 8.380 nan 0.000 0.499 493 Y N 3.190 123.313 120.300 -0.296 0.000 2.352 493 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 493 Y C -1.022 174.493 175.900 -0.643 0.000 0.992 493 Y CA -0.736 57.084 58.100 -0.468 0.000 1.100 493 Y CB 0.858 38.836 38.460 -0.804 0.000 1.192 493 Y HN 0.533 nan 8.280 nan 0.000 0.458 494 H N 2.176 120.717 119.070 -0.881 0.000 2.667 494 H HA 0.292 4.848 4.556 0.000 0.000 0.353 494 H C -0.565 174.143 175.328 -1.033 0.000 1.072 494 H CA -0.872 54.744 56.048 -0.720 0.000 1.214 494 H CB 1.846 31.371 29.762 -0.395 0.000 1.600 494 H HN 0.611 nan 8.280 nan 0.000 0.527 495 S N 3.586 118.920 115.700 -0.610 0.000 2.673 495 S HA -0.016 4.454 4.470 0.000 0.000 0.308 495 S C -1.364 173.025 174.600 -0.351 0.000 1.246 495 S CA -0.774 57.197 58.200 -0.382 0.000 1.077 495 S CB 0.266 63.477 63.200 0.018 0.000 0.814 495 S HN 0.623 nan 8.310 nan 0.000 0.503 496 P HA 0.205 nan 4.420 nan 0.000 0.262 496 P C 0.521 177.626 177.300 -0.324 0.000 1.304 496 P CA 0.055 62.913 63.100 -0.402 0.000 0.859 496 P CB 0.025 31.441 31.700 -0.472 0.000 1.310 497 F N 0.851 120.759 119.950 -0.070 0.000 2.416 497 F HA 0.216 4.743 4.527 0.000 0.000 0.296 497 F C 2.095 177.864 175.800 -0.052 0.000 1.099 497 F CA 1.199 59.161 58.000 -0.063 0.000 1.427 497 F CB -1.049 37.878 39.000 -0.120 0.000 1.079 497 F HN 0.087 nan 8.300 nan 0.000 0.536 498 G N 0.513 109.378 108.800 0.108 0.000 2.574 498 G HA2 -0.408 3.552 3.960 0.000 0.000 0.286 498 G HA3 -0.408 3.552 3.960 0.000 0.000 0.286 498 G C 1.107 176.048 174.900 0.067 0.000 1.212 498 G CA 0.539 45.681 45.100 0.071 0.000 0.979 498 G HN 0.670 nan 8.290 nan 0.000 0.557 499 C N 0.193 119.535 119.300 0.071 0.000 2.613 499 C HA 0.652 5.112 4.460 0.000 0.000 0.273 499 C C 0.922 175.981 174.990 0.115 0.000 1.304 499 C CA -0.240 58.825 59.018 0.078 0.000 1.702 499 C CB -1.378 26.412 27.740 0.084 0.000 1.792 499 C HN 0.501 nan 8.230 nan 0.000 0.588 500 K N -0.145 120.321 120.400 0.110 0.000 2.123 500 K HA 0.462 4.782 4.320 0.000 0.000 0.259 500 K C -0.465 176.170 176.600 0.058 0.000 0.960 500 K CA -0.559 55.826 56.287 0.163 0.000 0.872 500 K CB 1.291 33.893 32.500 0.170 0.000 1.079 500 K HN 0.176 nan 8.250 nan 0.000 0.440 501 F N 0.465 120.388 119.950 -0.045 0.000 2.698 501 F HA 0.072 4.599 4.527 0.000 0.000 0.295 501 F C 0.533 176.251 175.800 -0.136 0.000 1.124 501 F CA -0.170 57.711 58.000 -0.199 0.000 1.426 501 F CB 1.005 39.904 39.000 -0.169 0.000 1.120 501 F HN 0.080 nan 8.300 nan 0.000 0.583 502 V N 2.334 122.359 119.914 0.184 0.000 2.577 502 V HA 0.405 4.525 4.120 0.000 0.000 0.303 502 V C -0.372 175.888 176.094 0.277 0.000 1.042 502 V CA -1.004 61.428 62.300 0.220 0.000 0.872 502 V CB 2.121 34.030 31.823 0.143 0.000 0.998 502 V HN 0.053 nan 8.190 nan 0.000 0.423 503 I N 2.977 123.736 120.570 0.314 0.000 2.689 503 I HA 0.760 4.930 4.170 0.000 0.000 0.299 503 I C -2.766 173.373 176.117 0.037 0.000 1.059 503 I CA -2.680 58.740 61.300 0.200 0.000 1.055 503 I CB 2.763 40.852 38.000 0.149 0.000 1.243 503 I HN 0.351 nan 8.210 nan 0.000 0.425 504 P HA 0.298 nan 4.420 nan 0.000 0.271 504 P C -1.090 175.840 177.300 -0.617 0.000 1.216 504 P CA -0.025 62.633 63.100 -0.737 0.000 0.776 504 P CB 1.193 32.540 31.700 -0.589 0.000 0.881 505 L N 3.444 124.225 121.223 -0.738 0.000 2.342 505 L HA 0.494 4.834 4.340 0.000 0.000 0.271 505 L C 0.372 176.843 176.870 -0.665 0.000 1.008 505 L CA -0.783 53.718 54.840 -0.564 0.000 0.818 505 L CB 1.445 43.228 42.059 -0.459 0.000 1.296 505 L HN 0.521 nan 8.230 nan 0.000 0.427 506 H N -0.624 118.465 119.070 0.031 0.000 2.834 506 H HA 0.481 5.037 4.556 0.000 0.000 0.369 506 H C -0.524 174.925 175.328 0.202 0.000 1.174 506 H CA -0.658 55.439 56.048 0.082 0.000 1.165 506 H CB 1.713 31.491 29.762 0.027 0.000 1.820 506 H HN 0.452 nan 8.280 nan 0.000 0.558 507 S N 0.000 115.863 115.700 0.271 0.000 2.498 507 S HA 0.000 4.470 4.470 0.000 0.000 0.327 507 S CA 0.000 58.286 58.200 0.143 0.000 1.107 507 S CB 0.000 63.249 63.200 0.081 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517