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_A 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 0.000 175.864 175.900 -0.060 0.000 1.272 258 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 258 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 259 R N 1.461 121.867 120.500 -0.157 0.000 2.230 259 R HA 0.505 4.845 4.340 0.000 0.000 0.337 259 R C 0.372 176.442 176.300 -0.384 0.000 1.063 259 R CA -0.626 55.341 56.100 -0.222 0.000 0.935 259 R CB 0.767 31.010 30.300 -0.095 0.000 1.121 259 R HN 0.504 nan 8.270 nan 0.000 0.486 260 R N 1.905 122.143 120.500 -0.437 0.000 2.335 260 R HA 0.252 4.592 4.340 0.000 0.000 0.210 260 R C 0.138 176.341 176.300 -0.161 0.000 0.892 260 R CA 0.282 56.139 56.100 -0.406 0.000 1.048 260 R CB 0.547 30.510 30.300 -0.562 0.000 1.067 260 R HN 0.435 nan 8.270 nan 0.000 0.524 261 I N 1.903 122.370 120.570 -0.172 0.000 2.354 261 I HA 0.310 4.480 4.170 0.000 0.000 0.286 261 I C -0.599 175.490 176.117 -0.047 0.000 1.007 261 I CA -0.644 60.588 61.300 -0.113 0.000 1.167 261 I CB 1.308 39.217 38.000 -0.152 0.000 1.320 261 I HN -0.260 nan 8.210 nan 0.000 0.458 262 I N 7.561 128.126 120.570 -0.008 0.000 2.389 262 I HA 0.310 4.480 4.170 0.000 0.000 0.288 262 I C 0.090 176.230 176.117 0.038 0.000 0.999 262 I CA -0.687 60.618 61.300 0.009 0.000 1.129 262 I CB 1.720 39.724 38.000 0.007 0.000 1.288 262 I HN 0.292 nan 8.210 nan 0.000 0.444 263 V N 4.977 124.917 119.914 0.043 0.000 2.716 263 V HA 0.727 4.847 4.120 0.000 0.000 0.304 263 V C -1.883 174.238 176.094 0.045 0.000 1.053 263 V CA -1.268 61.067 62.300 0.059 0.000 0.984 263 V CB 0.478 32.345 31.823 0.073 0.000 1.021 263 V HN 0.656 nan 8.190 nan 0.000 0.467 269 K N 1.837 122.186 120.400 -0.085 0.000 2.559 269 K HA 0.075 4.396 4.320 0.000 0.000 0.279 269 K C 0.048 176.464 176.600 -0.307 0.000 0.967 269 K CA 0.627 56.768 56.287 -0.243 0.000 1.000 269 K CB 0.273 32.574 32.500 -0.333 0.000 0.890 269 K HN 0.689 nan 8.250 nan 0.000 0.501 270 E N 1.755 121.695 120.200 -0.433 0.000 2.248 270 E HA 0.340 4.690 4.350 0.000 0.000 0.267 270 E C -1.034 175.251 176.600 -0.526 0.000 0.877 270 E CA -0.596 55.605 56.400 -0.332 0.000 0.759 270 E CB 1.200 30.814 29.700 -0.144 0.000 1.182 270 E HN 0.235 nan 8.360 nan 0.000 0.418 271 F N 0.809 120.756 119.950 -0.004 0.000 2.594 271 F HA 0.583 5.111 4.527 0.000 0.000 0.335 271 F C 0.256 176.049 175.800 -0.011 0.000 1.058 271 F CA -0.736 57.259 58.000 -0.008 0.000 0.981 271 F CB 1.216 40.198 39.000 -0.029 0.000 1.289 271 F HN 0.518 nan 8.300 nan 0.000 0.490 272 C N -1.377 118.053 119.300 0.216 0.000 2.994 272 C HA 0.869 5.329 4.460 0.000 0.000 0.304 272 C C 0.039 175.119 174.990 0.149 0.000 1.273 272 C CA -0.731 58.368 59.018 0.135 0.000 1.537 272 C CB 0.833 28.636 27.740 0.105 0.000 2.001 272 C HN 1.037 nan 8.230 nan 0.000 0.471 273 T N -1.531 113.074 114.554 0.085 0.000 2.810 273 T HA 0.311 4.661 4.350 0.000 0.000 0.277 273 T C 0.616 175.415 174.700 0.166 0.000 0.973 273 T CA 0.194 62.340 62.100 0.076 0.000 0.949 273 T CB 0.479 69.343 68.868 -0.007 0.000 1.075 273 T HN 0.694 nan 8.240 nan 0.000 0.537 274 D N 0.555 121.054 120.400 0.165 0.000 2.182 274 D HA -0.092 4.548 4.640 0.000 0.000 0.201 274 D C 2.232 178.561 176.300 0.049 0.000 0.986 274 D CA 1.875 55.949 54.000 0.123 0.000 0.847 274 D CB -0.396 40.469 40.800 0.108 0.000 0.942 274 D HN 0.715 nan 8.370 nan 0.000 0.467 275 S N -1.580 114.147 115.700 0.045 0.000 2.593 275 S HA 0.299 4.769 4.470 0.000 0.000 0.217 275 S C 1.677 176.296 174.600 0.032 0.000 0.966 275 S CA 0.571 58.788 58.200 0.029 0.000 0.914 275 S CB 0.666 63.882 63.200 0.027 0.000 0.776 275 S HN 0.304 nan 8.310 nan 0.000 0.523 276 G N 0.822 109.646 108.800 0.040 0.000 2.176 276 G HA2 -0.207 3.754 3.960 0.000 0.000 0.232 276 G HA3 -0.207 3.754 3.960 0.000 0.000 0.232 276 G C -0.078 174.856 174.900 0.056 0.000 0.986 276 G CA -0.065 45.062 45.100 0.045 0.000 0.643 276 G HN 0.507 nan 8.290 nan 0.000 0.522 277 L N 1.503 122.749 121.223 0.037 0.000 2.455 277 L HA 0.369 4.709 4.340 0.000 0.000 0.272 277 L C 0.963 177.818 176.870 -0.025 0.000 1.174 277 L CA -0.532 54.306 54.840 -0.004 0.000 0.869 277 L CB 1.171 43.193 42.059 -0.062 0.000 1.130 277 L HN -0.013 nan 8.230 nan 0.000 0.474 278 V N 4.785 124.672 119.914 -0.044 0.000 2.488 278 V HA 0.141 4.261 4.120 0.000 0.000 0.277 278 V C 0.180 176.244 176.094 -0.049 0.000 1.046 278 V CA -0.382 61.902 62.300 -0.027 0.000 0.986 278 V CB 1.455 33.261 31.823 -0.030 0.000 0.989 278 V HN 0.509 nan 8.190 nan 0.000 0.475 279 V N 7.877 127.797 119.914 0.010 0.000 2.326 279 V HA 0.643 4.763 4.120 0.000 0.000 0.281 279 V C -2.349 173.825 176.094 0.134 0.000 1.015 279 V CA -1.977 60.338 62.300 0.025 0.000 0.823 279 V CB 1.943 33.748 31.823 -0.029 0.000 1.009 279 V HN 0.780 nan 8.190 nan 0.000 0.436 280 P HA 0.337 nan 4.420 nan 0.000 0.279 280 P C -0.224 177.189 177.300 0.187 0.000 1.252 280 P CA -0.079 63.083 63.100 0.104 0.000 0.811 280 P CB 1.327 33.057 31.700 0.051 0.000 1.035 281 S N 1.495 117.310 115.700 0.192 0.000 2.592 281 S HA 0.536 5.006 4.470 0.000 0.000 0.271 281 S C 0.561 175.261 174.600 0.166 0.000 1.326 281 S CA -0.583 57.756 58.200 0.232 0.000 1.024 281 S CB -0.202 63.140 63.200 0.237 0.000 0.921 281 S HN 0.470 nan 8.310 nan 0.000 0.527 282 I N -0.909 119.772 120.570 0.184 0.000 2.910 282 I HA 0.678 4.848 4.170 0.000 0.000 0.310 282 I C 0.136 176.347 176.117 0.157 0.000 1.043 282 I CA -1.156 60.240 61.300 0.161 0.000 1.053 282 I CB 2.005 40.113 38.000 0.180 0.000 1.242 282 I HN 0.780 nan 8.210 nan 0.000 0.452 283 S N 2.014 117.793 115.700 0.132 0.000 2.600 283 S HA 0.081 4.551 4.470 0.000 0.000 0.265 283 S C 0.828 175.530 174.600 0.171 0.000 1.325 283 S CA -0.183 58.100 58.200 0.138 0.000 1.002 283 S CB 0.606 63.870 63.200 0.107 0.000 0.921 283 S HN 0.798 nan 8.310 nan 0.000 0.554 284 Y N 1.541 121.876 120.300 0.060 0.000 2.165 284 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 284 Y C 2.096 178.043 175.900 0.078 0.000 1.155 284 Y CA 2.414 60.544 58.100 0.051 0.000 1.164 284 Y CB -0.656 37.812 38.460 0.012 0.000 0.978 284 Y HN 0.825 nan 8.280 nan 0.000 0.513 285 E N -0.086 120.103 120.200 -0.019 0.000 2.077 285 E HA -0.171 4.179 4.350 0.000 0.000 0.193 285 E C 2.016 178.562 176.600 -0.089 0.000 0.989 285 E CA 1.289 57.630 56.400 -0.098 0.000 0.800 285 E CB -0.602 29.105 29.700 0.012 0.000 0.746 285 E HN 0.454 nan 8.360 nan 0.000 0.452 286 L N 0.342 121.558 121.223 -0.013 0.000 2.093 286 L HA -0.146 4.194 4.340 0.000 0.000 0.208 286 L C 2.211 179.068 176.870 -0.021 0.000 1.085 286 L CA 1.847 56.685 54.840 -0.003 0.000 0.755 286 L CB -0.514 41.571 42.059 0.043 0.000 0.904 286 L HN 0.292 nan 8.230 nan 0.000 0.435 287 H N -0.057 118.962 119.070 -0.086 0.000 2.353 287 H HA -0.210 4.346 4.556 0.000 0.000 0.300 287 H C 2.221 177.442 175.328 -0.179 0.000 1.090 287 H CA 2.093 58.082 56.048 -0.097 0.000 1.327 287 H CB 0.315 30.046 29.762 -0.053 0.000 1.383 287 H HN 0.348 nan 8.280 nan 0.000 0.508 288 K N 0.788 121.087 120.400 -0.167 0.000 2.057 288 K HA -0.149 4.172 4.320 0.000 0.000 0.207 288 K C 2.433 178.928 176.600 -0.174 0.000 1.049 288 K CA 1.427 57.577 56.287 -0.229 0.000 0.931 288 K CB 0.055 32.317 32.500 -0.397 0.000 0.714 288 K HN 0.120 nan 8.250 nan 0.000 0.440 289 K N 0.528 120.837 120.400 -0.152 0.000 2.025 289 K HA -0.161 4.159 4.320 0.000 0.000 0.207 289 K C 2.161 178.668 176.600 -0.156 0.000 1.049 289 K CA 1.171 57.383 56.287 -0.126 0.000 0.933 289 K CB -0.171 32.276 32.500 -0.088 0.000 0.714 289 K HN 0.087 nan 8.250 nan 0.000 0.438 290 L N 1.207 122.311 121.223 -0.198 0.000 1.990 290 L HA -0.200 4.140 4.340 0.000 0.000 0.213 290 L C 1.911 178.595 176.870 -0.309 0.000 1.072 290 L CA 1.657 56.325 54.840 -0.287 0.000 0.755 290 L CB -0.582 41.254 42.059 -0.372 0.000 0.889 290 L HN 0.167 nan 8.230 nan 0.000 0.432 291 L N -0.807 120.238 121.223 -0.297 0.000 2.141 291 L HA -0.133 4.207 4.340 0.000 0.000 0.209 291 L C 2.796 179.568 176.870 -0.164 0.000 1.094 291 L CA 1.877 56.579 54.840 -0.230 0.000 0.763 291 L CB -1.065 40.887 42.059 -0.179 0.000 0.908 291 L HN 0.463 nan 8.230 nan 0.000 0.437 292 S N -1.168 114.442 115.700 -0.151 0.000 2.368 292 S HA -0.134 4.336 4.470 0.000 0.000 0.224 292 S C 2.054 176.563 174.600 -0.153 0.000 1.029 292 S CA 1.397 59.520 58.200 -0.128 0.000 0.988 292 S CB -0.157 62.976 63.200 -0.112 0.000 0.838 292 S HN 0.189 nan 8.310 nan 0.000 0.462 293 V N 2.252 122.067 119.914 -0.165 0.000 2.343 293 V HA -0.116 4.004 4.120 0.000 0.000 0.247 293 V C 2.871 178.864 176.094 -0.169 0.000 1.051 293 V CA 1.692 63.882 62.300 -0.183 0.000 1.036 293 V CB -1.396 30.355 31.823 -0.120 0.000 0.654 293 V HN 0.606 nan 8.190 nan 0.000 0.451 294 A N -0.494 122.236 122.820 -0.149 0.000 1.883 294 A HA -0.307 4.013 4.320 0.000 0.000 0.217 294 A C 2.266 179.800 177.584 -0.084 0.000 1.186 294 A CA 2.209 54.179 52.037 -0.112 0.000 0.624 294 A CB -0.553 18.340 19.000 -0.178 0.000 0.822 294 A HN 0.605 nan 8.150 nan 0.000 0.444 295 E N -0.274 119.861 120.200 -0.108 0.000 2.077 295 E HA -0.198 4.152 4.350 0.000 0.000 0.193 295 E C 2.012 178.547 176.600 -0.109 0.000 0.989 295 E CA 1.307 57.655 56.400 -0.088 0.000 0.800 295 E CB -0.087 29.564 29.700 -0.082 0.000 0.746 295 E HN 0.569 nan 8.360 nan 0.000 0.452 296 K N -0.245 120.039 120.400 -0.193 0.000 2.113 296 K HA -0.166 4.154 4.320 0.000 0.000 0.208 296 K C 1.728 178.168 176.600 -0.267 0.000 1.047 296 K CA 1.150 57.272 56.287 -0.275 0.000 0.928 296 K CB -0.186 32.049 32.500 -0.441 0.000 0.716 296 K HN 0.335 nan 8.250 nan 0.000 0.446 297 H N -1.256 117.783 119.070 -0.052 0.000 2.539 297 H HA 0.108 4.664 4.556 0.000 0.000 0.267 297 H C 1.277 176.583 175.328 -0.037 0.000 0.982 297 H CA 0.967 56.988 56.048 -0.044 0.000 1.146 297 H CB 0.855 30.585 29.762 -0.053 0.000 1.382 297 H HN 0.530 nan 8.280 nan 0.000 0.577 298 G N 0.678 109.501 108.800 0.038 0.000 2.192 298 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 298 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 298 G C 0.066 174.971 174.900 0.008 0.000 0.999 298 G CA -0.212 44.900 45.100 0.020 0.000 0.659 298 G HN 0.258 nan 8.290 nan 0.000 0.503 299 L N 3.869 125.091 121.223 -0.000 0.000 2.387 299 L HA 0.536 4.876 4.340 0.000 0.000 0.267 299 L C 1.325 178.184 176.870 -0.019 0.000 1.197 299 L CA 0.418 55.252 54.840 -0.011 0.000 1.070 299 L CB -0.417 41.627 42.059 -0.026 0.000 1.349 299 L HN 0.393 nan 8.230 nan 0.000 0.422 300 T N -0.511 114.038 114.554 -0.008 0.000 2.813 300 T HA 0.096 4.446 4.350 0.000 0.000 0.297 300 T C 1.322 176.021 174.700 -0.001 0.000 1.036 300 T CA -0.546 61.550 62.100 -0.008 0.000 1.044 300 T CB 0.876 69.743 68.868 -0.001 0.000 0.993 300 T HN 0.404 nan 8.240 nan 0.000 0.535 301 L N 1.373 122.597 121.223 0.002 0.000 2.013 301 L HA -0.145 4.195 4.340 0.000 0.000 0.212 301 L C 2.771 179.655 176.870 0.023 0.000 1.073 301 L CA 2.502 57.350 54.840 0.013 0.000 0.753 301 L CB -1.224 40.845 42.059 0.016 0.000 0.890 301 L HN 0.984 nan 8.230 nan 0.000 0.432 302 E N -0.948 119.265 120.200 0.022 0.000 2.085 302 E HA -0.283 4.067 4.350 0.000 0.000 0.194 302 E C 2.237 178.857 176.600 0.033 0.000 0.994 302 E CA 1.398 57.816 56.400 0.029 0.000 0.801 302 E CB -0.515 29.200 29.700 0.024 0.000 0.743 302 E HN 0.519 nan 8.360 nan 0.000 0.453 303 R N 0.602 121.117 120.500 0.025 0.000 2.073 303 R HA -0.042 4.298 4.340 0.000 0.000 0.234 303 R C 2.671 178.988 176.300 0.029 0.000 1.134 303 R CA 1.902 58.017 56.100 0.025 0.000 0.952 303 R CB -0.272 30.038 30.300 0.017 0.000 0.850 303 R HN 0.197 nan 8.270 nan 0.000 0.433 304 R N 0.533 121.048 120.500 0.025 0.000 2.096 304 R HA -0.074 4.266 4.340 0.000 0.000 0.235 304 R C 2.397 178.723 176.300 0.044 0.000 1.127 304 R CA 1.105 57.223 56.100 0.030 0.000 0.968 304 R CB -0.402 29.911 30.300 0.023 0.000 0.861 304 R HN 0.210 nan 8.270 nan 0.000 0.440 305 L N 0.445 121.699 121.223 0.050 0.000 2.046 305 L HA -0.200 4.140 4.340 0.000 0.000 0.208 305 L C 2.516 179.438 176.870 0.086 0.000 1.077 305 L CA 1.274 56.154 54.840 0.066 0.000 0.747 305 L CB -0.335 41.761 42.059 0.063 0.000 0.896 305 L HN 0.157 nan 8.230 nan 0.000 0.432 306 E N 0.375 120.626 120.200 0.085 0.000 2.047 306 E HA -0.274 4.076 4.350 0.000 0.000 0.191 306 E C 2.195 178.824 176.600 0.050 0.000 0.987 306 E CA 1.546 58.018 56.400 0.120 0.000 0.799 306 E CB -0.177 29.583 29.700 0.100 0.000 0.752 306 E HN 0.342 nan 8.360 nan 0.000 0.449 307 M N -0.563 119.045 119.600 0.015 0.000 2.175 307 M HA -0.128 4.352 4.480 0.000 0.000 0.264 307 M C 1.704 177.985 176.300 -0.032 0.000 1.063 307 M CA 1.877 57.161 55.300 -0.027 0.000 1.119 307 M CB -0.136 32.468 32.600 0.006 0.000 1.377 307 M HN 0.046 nan 8.290 nan 0.000 0.415 308 T N 0.217 114.779 114.554 0.013 0.000 2.821 308 T HA -0.039 4.311 4.350 0.000 0.000 0.267 308 T C 1.680 176.387 174.700 0.013 0.000 1.046 308 T CA 1.432 63.548 62.100 0.026 0.000 1.139 308 T CB -0.825 68.076 68.868 0.055 0.000 0.871 308 T HN 0.693 nan 8.240 nan 0.000 0.454 309 G N 1.049 109.871 108.800 0.037 0.000 2.402 309 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 309 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 309 G C 1.691 176.519 174.900 -0.119 0.000 1.162 309 G CA 0.762 45.919 45.100 0.094 0.000 0.777 309 G HN 0.425 nan 8.290 nan 0.000 0.539 310 V N 0.547 120.213 119.914 -0.414 0.000 2.261 310 V HA -0.215 3.905 4.120 0.000 0.000 0.246 310 V C 3.037 178.969 176.094 -0.270 0.000 1.047 310 V CA 1.888 63.864 62.300 -0.539 0.000 1.015 310 V CB -0.769 30.757 31.823 -0.494 0.000 0.642 310 V HN 0.485 nan 8.190 nan 0.000 0.446 311 C N 0.185 119.379 119.300 -0.176 0.000 2.440 311 C HA 0.032 4.492 4.460 0.000 0.000 0.278 311 C C 3.079 178.022 174.990 -0.078 0.000 1.295 311 C CA 0.532 59.486 59.018 -0.107 0.000 1.738 311 C CB -1.296 26.427 27.740 -0.027 0.000 1.987 311 C HN 0.631 nan 8.230 nan 0.000 0.492 312 A N 1.368 124.153 122.820 -0.058 0.000 1.930 312 A HA -0.138 4.182 4.320 0.000 0.000 0.217 312 A C 2.306 179.845 177.584 -0.075 0.000 1.175 312 A CA 2.197 54.205 52.037 -0.049 0.000 0.627 312 A CB -0.793 18.204 19.000 -0.005 0.000 0.815 312 A HN 0.687 nan 8.150 nan 0.000 0.443 313 S N -0.486 115.172 115.700 -0.070 0.000 2.402 313 S HA -0.218 4.252 4.470 0.000 0.000 0.229 313 S C 1.939 176.461 174.600 -0.130 0.000 1.021 313 S CA 1.293 59.453 58.200 -0.067 0.000 0.974 313 S CB -0.518 62.677 63.200 -0.007 0.000 0.800 313 S HN 0.664 nan 8.310 nan 0.000 0.484 314 Q N 0.416 120.120 119.800 -0.159 0.000 2.084 314 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 314 Q C 2.302 178.210 176.000 -0.153 0.000 0.978 314 Q CA 1.716 57.418 55.803 -0.168 0.000 0.844 314 Q CB -0.325 28.316 28.738 -0.162 0.000 0.898 314 Q HN 0.686 nan 8.270 nan 0.000 0.426 315 M N 0.200 119.705 119.600 -0.158 0.000 2.080 315 M HA -0.193 4.287 4.480 0.000 0.000 0.260 315 M C 2.084 178.216 176.300 -0.279 0.000 1.068 315 M CA 1.903 57.067 55.300 -0.227 0.000 1.109 315 M CB -0.142 32.303 32.600 -0.259 0.000 1.342 315 M HN 0.234 nan 8.290 nan 0.000 0.405 316 A N 0.353 123.037 122.820 -0.227 0.000 1.969 316 A HA -0.102 4.219 4.320 0.000 0.000 0.218 316 A C 1.973 179.454 177.584 -0.172 0.000 1.169 316 A CA 1.293 53.198 52.037 -0.219 0.000 0.635 316 A CB -0.917 18.008 19.000 -0.126 0.000 0.810 316 A HN 0.607 nan 8.150 nan 0.000 0.445 317 L N -0.768 120.371 121.223 -0.140 0.000 2.093 317 L HA -0.145 4.195 4.340 0.000 0.000 0.208 317 L C 2.735 179.539 176.870 -0.110 0.000 1.085 317 L CA 1.659 56.434 54.840 -0.109 0.000 0.755 317 L CB -0.725 41.262 42.059 -0.119 0.000 0.904 317 L HN 0.326 nan 8.230 nan 0.000 0.435 318 T N 0.180 114.650 114.554 -0.139 0.000 2.746 318 T HA -0.141 4.209 4.350 0.000 0.000 0.267 318 T C 1.924 176.533 174.700 -0.152 0.000 1.039 318 T CA 1.176 63.200 62.100 -0.127 0.000 1.142 318 T CB -0.210 68.578 68.868 -0.133 0.000 0.866 318 T HN 0.210 nan 8.240 nan 0.000 0.444 319 L N 0.407 121.476 121.223 -0.256 0.000 2.141 319 L HA 0.053 4.393 4.340 0.000 0.000 0.209 319 L C 2.034 178.826 176.870 -0.130 0.000 1.094 319 L CA 0.923 55.578 54.840 -0.308 0.000 0.763 319 L CB -0.543 41.125 42.059 -0.652 0.000 0.908 319 L HN 0.255 nan 8.230 nan 0.000 0.437 320 L N -0.538 120.627 121.223 -0.097 0.000 2.599 320 L HA 0.098 4.439 4.340 0.000 0.000 0.230 320 L C 1.630 178.494 176.870 -0.011 0.000 1.141 320 L CA 0.608 55.430 54.840 -0.030 0.000 0.877 320 L CB -0.369 41.678 42.059 -0.021 0.000 1.009 320 L HN 0.493 nan 8.230 nan 0.000 0.447 321 G N -0.454 108.334 108.800 -0.020 0.000 2.490 321 G HA2 -0.243 3.718 3.960 0.000 0.000 0.214 321 G HA3 -0.243 3.718 3.960 0.000 0.000 0.214 321 G C 0.818 175.712 174.900 -0.009 0.000 1.151 321 G CA -0.115 44.983 45.100 -0.003 0.000 0.684 321 G HN 0.742 nan 8.290 nan 0.000 0.518 322 G N 1.573 110.366 108.800 -0.013 0.000 2.387 322 G HA2 0.176 4.136 3.960 0.000 0.000 0.270 322 G HA3 0.176 4.136 3.960 0.000 0.000 0.270 322 G C -0.722 174.178 174.900 -0.000 0.000 0.957 322 G CA 0.620 45.712 45.100 -0.013 0.000 1.352 322 G HN 1.189 nan 8.290 nan 0.000 0.457 334 R N 1.655 122.170 120.500 0.025 0.000 2.590 334 R HA 0.330 4.670 4.340 0.000 0.000 0.274 334 R C -2.047 174.275 176.300 0.036 0.000 1.061 334 R CA -0.672 55.445 56.100 0.029 0.000 1.081 334 R CB 0.116 30.433 30.300 0.028 0.000 0.984 334 R HN 0.457 nan 8.270 nan 0.000 0.448 335 P HA 0.055 nan 4.420 nan 0.000 0.272 335 P C -0.833 176.500 177.300 0.056 0.000 1.223 335 P CA -0.145 62.982 63.100 0.046 0.000 0.784 335 P CB 0.900 32.625 31.700 0.041 0.000 0.923 336 T N 1.086 115.681 114.554 0.067 0.000 2.807 336 T HA 0.400 4.750 4.350 0.000 0.000 0.279 336 T C -0.380 174.380 174.700 0.099 0.000 0.993 336 T CA -0.411 61.739 62.100 0.082 0.000 0.970 336 T CB 1.008 69.928 68.868 0.087 0.000 0.950 336 T HN 0.089 nan 8.240 nan 0.000 0.441 337 V N 2.642 122.620 119.914 0.107 0.000 2.444 337 V HA 0.696 4.816 4.120 0.000 0.000 0.294 337 V C 0.013 176.188 176.094 0.133 0.000 1.022 337 V CA -1.015 61.357 62.300 0.120 0.000 0.850 337 V CB 1.536 33.421 31.823 0.104 0.000 0.992 337 V HN 1.073 nan 8.190 nan 0.000 0.426 338 A N 6.171 129.087 122.820 0.161 0.000 2.269 338 A HA 0.709 5.029 4.320 0.000 0.000 0.302 338 A C -0.745 176.915 177.584 0.125 0.000 1.266 338 A CA -0.324 51.797 52.037 0.139 0.000 0.894 338 A CB 0.408 19.537 19.000 0.214 0.000 1.147 338 A HN 0.612 nan 8.150 nan 0.000 0.537 339 L N 4.176 125.450 121.223 0.085 0.000 2.287 339 L HA 0.505 4.845 4.340 0.000 0.000 0.287 339 L C -0.757 176.171 176.870 0.097 0.000 1.022 339 L CA -0.423 54.465 54.840 0.081 0.000 0.814 339 L CB 0.914 42.993 42.059 0.034 0.000 1.217 339 L HN 0.640 nan 8.230 nan 0.000 0.420 340 L N 5.159 126.469 121.223 0.144 0.000 2.295 340 L HA 0.470 4.811 4.340 0.000 0.000 0.281 340 L C -0.613 176.389 176.870 0.220 0.000 1.018 340 L CA -0.364 54.623 54.840 0.245 0.000 0.841 340 L CB 1.382 43.578 42.059 0.228 0.000 1.218 340 L HN 0.511 nan 8.230 nan 0.000 0.424 341 C N 2.131 121.523 119.300 0.153 0.000 2.417 341 C HA 0.785 5.245 4.460 0.000 0.000 0.324 341 C C 1.000 175.970 174.990 -0.033 0.000 1.240 341 C CA -0.703 58.338 59.018 0.039 0.000 1.632 341 C CB 1.336 29.022 27.740 -0.091 0.000 2.241 341 C HN 0.924 nan 8.230 nan 0.000 0.499 342 G N 2.253 111.000 108.800 -0.088 0.000 2.451 342 G HA2 0.575 4.535 3.960 0.000 0.000 0.303 342 G HA3 0.575 4.535 3.960 0.000 0.000 0.303 342 G C -2.469 171.827 174.900 -1.006 0.000 1.166 342 G CA -0.916 43.916 45.100 -0.446 0.000 0.884 342 G HN 0.571 nan 8.290 nan 0.000 0.514 343 P HA 0.155 nan 4.420 nan 0.000 0.230 343 P C -0.973 175.920 177.300 -0.679 0.000 1.791 343 P CA 0.255 62.705 63.100 -1.084 0.000 1.020 343 P CB -0.457 30.244 31.700 -1.665 0.000 1.977 344 H N -2.825 116.115 119.070 -0.217 0.000 2.905 344 H HA 0.196 4.752 4.556 0.000 0.000 0.280 344 H C 0.550 175.852 175.328 -0.043 0.000 1.445 344 H CA -0.950 55.039 56.048 -0.099 0.000 1.165 344 H CB -0.074 29.661 29.762 -0.044 0.000 1.857 344 H HN -0.242 nan 8.280 nan 0.000 0.567 345 V N 0.190 120.228 119.914 0.207 0.000 2.515 345 V HA -0.149 3.971 4.120 0.000 0.000 0.250 345 V C 1.666 177.859 176.094 0.164 0.000 1.058 345 V CA 2.073 64.454 62.300 0.134 0.000 1.064 345 V CB -0.724 31.154 31.823 0.091 0.000 0.675 345 V HN 0.635 nan 8.190 nan 0.000 0.461 346 K N 0.907 121.453 120.400 0.242 0.000 2.097 346 K HA 0.014 4.334 4.320 0.000 0.000 0.205 346 K C 2.069 178.819 176.600 0.250 0.000 1.050 346 K CA 1.421 57.833 56.287 0.209 0.000 0.938 346 K CB -1.311 31.237 32.500 0.080 0.000 0.718 346 K HN 0.556 nan 8.250 nan 0.000 0.442 347 G N 0.098 109.093 108.800 0.325 0.000 2.422 347 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 347 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 347 G C 1.613 176.518 174.900 0.009 0.000 1.140 347 G CA 0.888 46.023 45.100 0.059 0.000 0.775 347 G HN 0.359 nan 8.290 nan 0.000 0.545 348 A N 0.576 123.415 122.820 0.031 0.000 1.933 348 A HA -0.080 4.240 4.320 0.000 0.000 0.218 348 A C 2.309 179.919 177.584 0.043 0.000 1.175 348 A CA 1.846 53.896 52.037 0.022 0.000 0.628 348 A CB -0.390 18.631 19.000 0.036 0.000 0.814 348 A HN 0.450 nan 8.150 nan 0.000 0.444 349 Q N -0.741 119.101 119.800 0.069 0.000 2.084 349 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 349 Q C 2.212 178.255 176.000 0.071 0.000 0.978 349 Q CA 1.209 57.058 55.803 0.077 0.000 0.844 349 Q CB -0.478 28.312 28.738 0.086 0.000 0.898 349 Q HN 0.691 nan 8.270 nan 0.000 0.426 350 G N 1.138 109.975 108.800 0.062 0.000 2.440 350 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 350 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 350 G C 1.406 176.310 174.900 0.007 0.000 1.154 350 G CA 0.770 45.897 45.100 0.044 0.000 0.767 350 G HN 0.245 nan 8.290 nan 0.000 0.552 351 I N 0.527 121.075 120.570 -0.036 0.000 2.315 351 I HA -0.130 4.040 4.170 0.000 0.000 0.248 351 I C 2.967 179.101 176.117 0.028 0.000 1.117 351 I CA 1.065 62.304 61.300 -0.103 0.000 1.404 351 I CB -0.278 37.632 38.000 -0.150 0.000 1.071 351 I HN 0.229 nan 8.210 nan 0.000 0.419 352 S N 0.126 115.867 115.700 0.068 0.000 2.353 352 S HA -0.287 4.183 4.470 0.000 0.000 0.222 352 S C 2.338 177.068 174.600 0.216 0.000 1.035 352 S CA 1.928 60.207 58.200 0.132 0.000 1.025 352 S CB -0.573 62.719 63.200 0.153 0.000 0.902 352 S HN 0.638 nan 8.310 nan 0.000 0.440 353 C N 1.282 120.686 119.300 0.173 0.000 2.413 353 C HA 0.026 4.487 4.460 0.000 0.000 0.276 353 C C 2.830 177.925 174.990 0.176 0.000 1.236 353 C CA 1.193 60.313 59.018 0.169 0.000 1.735 353 C CB -1.840 25.958 27.740 0.097 0.000 2.031 353 C HN 0.719 nan 8.230 nan 0.000 0.474 354 G N -0.021 108.872 108.800 0.155 0.000 2.442 354 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 354 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 354 G C 1.828 176.927 174.900 0.332 0.000 1.141 354 G CA 0.940 46.178 45.100 0.230 0.000 0.763 354 G HN 0.744 nan 8.290 nan 0.000 0.554 355 R N -0.522 120.159 120.500 0.301 0.000 2.075 355 R HA -0.084 4.256 4.340 0.000 0.000 0.232 355 R C 2.257 178.552 176.300 -0.008 0.000 1.126 355 R CA 1.328 57.508 56.100 0.135 0.000 0.963 355 R CB -0.542 29.776 30.300 0.031 0.000 0.858 355 R HN 0.407 nan 8.270 nan 0.000 0.435 356 H N 0.670 119.815 119.070 0.124 0.000 2.389 356 H HA -0.065 4.491 4.556 0.000 0.000 0.299 356 H C 2.230 177.656 175.328 0.165 0.000 1.081 356 H CA 1.563 57.688 56.048 0.128 0.000 1.345 356 H CB -0.006 29.803 29.762 0.079 0.000 1.393 356 H HN 0.246 nan 8.280 nan 0.000 0.520 357 L N 0.128 121.484 121.223 0.222 0.000 2.056 357 L HA -0.124 4.216 4.340 0.000 0.000 0.207 357 L C 2.908 179.864 176.870 0.144 0.000 1.078 357 L CA 0.942 55.879 54.840 0.161 0.000 0.749 357 L CB -0.472 41.660 42.059 0.121 0.000 0.901 357 L HN 0.193 nan 8.230 nan 0.000 0.433 358 A N 0.192 123.074 122.820 0.103 0.000 1.933 358 A HA -0.210 4.110 4.320 0.000 0.000 0.218 358 A C 1.984 179.563 177.584 -0.008 0.000 1.175 358 A CA 1.813 53.861 52.037 0.017 0.000 0.628 358 A CB -0.581 18.365 19.000 -0.090 0.000 0.814 358 A HN 0.434 nan 8.150 nan 0.000 0.444 359 N N 0.033 118.738 118.700 0.008 0.000 2.272 359 N HA -0.118 4.622 4.740 0.000 0.000 0.185 359 N C 0.649 176.069 175.510 -0.150 0.000 1.014 359 N CA 1.060 54.075 53.050 -0.059 0.000 0.870 359 N CB -0.432 38.040 38.487 -0.026 0.000 0.975 359 N HN 0.643 nan 8.380 nan 0.000 0.433 360 H N 0.586 119.663 119.070 0.011 0.000 2.577 360 H HA 0.092 4.648 4.556 0.000 0.000 0.306 360 H C -0.306 175.024 175.328 0.004 0.000 1.109 360 H CA -0.180 55.874 56.048 0.009 0.000 1.063 360 H CB 0.261 30.033 29.762 0.016 0.000 1.535 360 H HN 0.036 nan 8.280 nan 0.000 0.532 361 D N 0.025 120.452 120.400 0.044 0.000 3.059 361 D HA -0.154 4.486 4.640 0.000 0.000 0.220 361 D C 0.205 176.530 176.300 0.041 0.000 1.169 361 D CA 0.429 54.443 54.000 0.024 0.000 0.902 361 D CB -1.491 39.318 40.800 0.015 0.000 1.116 361 D HN 0.174 nan 8.370 nan 0.000 0.417 362 V N 0.945 120.896 119.914 0.062 0.000 2.614 362 V HA 0.017 4.137 4.120 0.000 0.000 0.291 362 V C 1.177 177.302 176.094 0.052 0.000 1.049 362 V CA -0.037 62.299 62.300 0.060 0.000 1.038 362 V CB 1.380 33.247 31.823 0.073 0.000 0.980 362 V HN 0.014 nan 8.190 nan 0.000 0.481 363 Q N 3.084 122.915 119.800 0.053 0.000 2.324 363 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 363 Q C -0.818 175.231 176.000 0.082 0.000 1.080 363 Q CA -0.144 55.692 55.803 0.055 0.000 0.907 363 Q CB 1.028 29.798 28.738 0.053 0.000 1.274 363 Q HN 0.585 nan 8.270 nan 0.000 0.434 364 V N 5.118 125.092 119.914 0.099 0.000 2.398 364 V HA 0.374 4.494 4.120 0.000 0.000 0.286 364 V C -0.245 175.967 176.094 0.196 0.000 1.026 364 V CA -0.648 61.750 62.300 0.163 0.000 0.868 364 V CB 1.253 33.220 31.823 0.240 0.000 0.982 364 V HN 0.562 nan 8.190 nan 0.000 0.443 365 I N 6.060 126.727 120.570 0.162 0.000 2.382 365 I HA 0.402 4.572 4.170 0.000 0.000 0.285 365 I C -0.511 175.667 176.117 0.102 0.000 1.007 365 I CA -0.321 61.063 61.300 0.140 0.000 1.142 365 I CB 1.605 39.655 38.000 0.083 0.000 1.289 365 I HN 0.466 nan 8.210 nan 0.000 0.453 366 L N 7.593 128.866 121.223 0.083 0.000 2.257 366 L HA 0.542 4.882 4.340 0.000 0.000 0.290 366 L C -1.003 175.845 176.870 -0.037 0.000 1.044 366 L CA -0.097 54.698 54.840 -0.075 0.000 0.810 366 L CB 0.567 42.354 42.059 -0.452 0.000 1.193 366 L HN 0.439 nan 8.230 nan 0.000 0.425 367 F N 6.771 126.632 119.950 -0.148 0.000 2.404 367 F HA 0.669 5.196 4.527 0.000 0.000 0.345 367 F C -1.203 174.524 175.800 -0.121 0.000 1.110 367 F CA -0.568 57.346 58.000 -0.143 0.000 1.130 367 F CB 1.279 40.168 39.000 -0.184 0.000 1.129 367 F HN 0.547 nan 8.300 nan 0.000 0.500 368 L N 9.305 129.915 121.223 -1.022 0.000 2.562 368 L HA 0.570 4.911 4.340 0.000 0.000 0.266 368 L C -2.684 173.583 176.870 -1.004 0.000 0.949 368 L CA -1.832 52.463 54.840 -0.909 0.000 0.879 368 L CB 1.962 43.760 42.059 -0.434 0.000 1.278 368 L HN 0.407 nan 8.230 nan 0.000 0.404 369 P HA 0.094 nan 4.420 nan 0.000 0.272 369 P C -0.843 176.267 177.300 -0.318 0.000 1.230 369 P CA -0.218 62.478 63.100 -0.673 0.000 0.788 369 P CB 0.800 31.977 31.700 -0.872 0.000 0.949 370 N N 0.533 119.119 118.700 -0.190 0.000 2.525 370 N HA 0.333 5.073 4.740 0.000 0.000 0.271 370 N C -0.378 175.149 175.510 0.027 0.000 1.194 370 N CA 0.257 53.247 53.050 -0.100 0.000 0.964 370 N CB 0.253 38.665 38.487 -0.124 0.000 1.126 370 N HN 0.426 nan 8.380 nan 0.000 0.452 371 F N -2.254 117.568 119.950 -0.214 0.000 2.779 371 F HA 0.378 4.906 4.527 0.000 0.000 0.316 371 F C 0.449 176.178 175.800 -0.118 0.000 1.164 371 F CA -1.035 56.860 58.000 -0.174 0.000 0.924 371 F CB 0.374 39.250 39.000 -0.207 0.000 1.348 371 F HN 0.124 nan 8.300 nan 0.000 0.467 372 V N -1.954 117.955 119.914 -0.008 0.000 3.212 372 V HA 0.355 4.475 4.120 0.000 0.000 0.244 372 V C 0.503 176.573 176.094 -0.040 0.000 1.151 372 V CA 0.485 62.731 62.300 -0.089 0.000 1.119 372 V CB -0.144 31.659 31.823 -0.032 0.000 0.838 372 V HN 0.706 nan 8.190 nan 0.000 0.470 373 K N 2.303 122.782 120.400 0.132 0.000 2.219 373 K HA 0.351 4.671 4.320 0.000 0.000 0.280 373 K C 0.019 176.765 176.600 0.243 0.000 1.104 373 K CA -0.425 55.947 56.287 0.142 0.000 0.925 373 K CB 0.241 32.821 32.500 0.134 0.000 1.261 373 K HN 0.245 nan 8.250 nan 0.000 0.445 374 M N 3.765 123.421 119.600 0.093 0.000 2.248 374 M HA 0.103 4.583 4.480 0.000 0.000 0.337 374 M C -0.356 176.040 176.300 0.160 0.000 1.121 374 M CA -0.312 55.055 55.300 0.113 0.000 1.155 374 M CB 0.278 32.863 32.600 -0.026 0.000 1.514 374 M HN 0.444 nan 8.290 nan 0.000 0.452 375 L N 1.951 123.291 121.223 0.195 0.000 2.349 375 L HA 0.254 4.594 4.340 0.000 0.000 0.278 375 L C 1.205 178.121 176.870 0.077 0.000 0.996 375 L CA 0.082 54.991 54.840 0.115 0.000 0.825 375 L CB 1.166 43.281 42.059 0.093 0.000 1.243 375 L HN 0.820 nan 8.230 nan 0.000 0.412 376 E N 1.250 121.480 120.200 0.050 0.000 2.086 376 E HA -0.303 4.047 4.350 0.000 0.000 0.205 376 E C 1.649 178.270 176.600 0.035 0.000 1.027 376 E CA 2.371 58.792 56.400 0.035 0.000 0.830 376 E CB 0.244 29.960 29.700 0.027 0.000 0.751 376 E HN 0.885 nan 8.360 nan 0.000 0.456 377 S N 0.380 116.103 115.700 0.038 0.000 2.368 377 S HA -0.173 4.298 4.470 0.000 0.000 0.225 377 S C 2.087 176.707 174.600 0.035 0.000 1.030 377 S CA 1.198 59.420 58.200 0.037 0.000 0.999 377 S CB -0.439 62.785 63.200 0.040 0.000 0.844 377 S HN 0.258 nan 8.310 nan 0.000 0.459 378 I N 2.610 123.204 120.570 0.040 0.000 2.127 378 I HA -0.162 4.008 4.170 0.000 0.000 0.241 378 I C 2.743 178.882 176.117 0.037 0.000 1.075 378 I CA 1.822 63.146 61.300 0.040 0.000 1.334 378 I CB -2.151 35.901 38.000 0.087 0.000 1.040 378 I HN 0.363 nan 8.210 nan 0.000 0.405 379 T N 1.714 116.293 114.554 0.042 0.000 2.665 379 T HA -0.189 4.162 4.350 0.000 0.000 0.268 379 T C 1.711 176.421 174.700 0.017 0.000 1.035 379 T CA 1.775 63.886 62.100 0.019 0.000 1.151 379 T CB -0.335 68.540 68.868 0.011 0.000 0.862 379 T HN 0.295 nan 8.240 nan 0.000 0.438 380 N N 0.917 119.630 118.700 0.022 0.000 2.084 380 N HA -0.074 4.666 4.740 0.000 0.000 0.190 380 N C 1.971 177.498 175.510 0.029 0.000 1.030 380 N CA 0.958 54.021 53.050 0.022 0.000 0.849 380 N CB -0.354 38.146 38.487 0.023 0.000 1.012 380 N HN 0.402 nan 8.380 nan 0.000 0.423 381 E N 0.962 121.180 120.200 0.031 0.000 2.077 381 E HA -0.060 4.290 4.350 0.000 0.000 0.193 381 E C 2.267 178.905 176.600 0.064 0.000 0.989 381 E CA 0.344 56.768 56.400 0.040 0.000 0.800 381 E CB -0.332 29.384 29.700 0.026 0.000 0.746 381 E HN 0.381 nan 8.360 nan 0.000 0.452 382 L N 0.726 121.974 121.223 0.042 0.000 2.083 382 L HA -0.166 4.174 4.340 0.000 0.000 0.209 382 L C 2.696 179.627 176.870 0.102 0.000 1.083 382 L CA 1.085 55.966 54.840 0.068 0.000 0.752 382 L CB -0.429 41.639 42.059 0.015 0.000 0.899 382 L HN 0.112 nan 8.230 nan 0.000 0.433 383 S N 0.076 115.808 115.700 0.054 0.000 2.370 383 S HA -0.159 4.311 4.470 0.000 0.000 0.226 383 S C 1.954 176.576 174.600 0.035 0.000 1.033 383 S CA 1.260 59.481 58.200 0.034 0.000 1.011 383 S CB -0.107 63.102 63.200 0.015 0.000 0.852 383 S HN 0.309 nan 8.310 nan 0.000 0.457 384 L N -0.451 120.798 121.223 0.044 0.000 2.095 384 L HA 0.082 4.422 4.340 0.000 0.000 0.204 384 L C 2.249 179.137 176.870 0.030 0.000 1.080 384 L CA 1.221 56.073 54.840 0.019 0.000 0.759 384 L CB -0.582 41.479 42.059 0.002 0.000 0.914 384 L HN 0.349 nan 8.230 nan 0.000 0.439 385 F N 0.687 120.605 119.950 -0.052 0.000 2.161 385 F HA -0.270 4.257 4.527 0.000 0.000 0.300 385 F C 2.571 178.348 175.800 -0.039 0.000 1.089 385 F CA 1.662 59.634 58.000 -0.047 0.000 1.282 385 F CB -0.123 38.855 39.000 -0.036 0.000 1.010 385 F HN -0.057 nan 8.300 nan 0.000 0.485 386 S N -0.265 115.481 115.700 0.076 0.000 2.419 386 S HA -0.145 4.325 4.470 0.000 0.000 0.233 386 S C 1.667 176.208 174.600 -0.098 0.000 1.016 386 S CA 0.928 59.126 58.200 -0.003 0.000 0.974 386 S CB -0.231 62.990 63.200 0.036 0.000 0.786 386 S HN 0.267 nan 8.310 nan 0.000 0.492 387 K N 1.738 122.074 120.400 -0.107 0.000 2.404 387 K HA 0.114 4.434 4.320 0.000 0.000 0.194 387 K C 1.121 177.626 176.600 -0.159 0.000 1.023 387 K CA 0.182 56.404 56.287 -0.108 0.000 1.094 387 K CB -0.227 32.229 32.500 -0.074 0.000 0.841 387 K HN 0.592 nan 8.250 nan 0.000 0.523 388 T N -0.873 113.523 114.554 -0.263 0.000 2.852 388 T HA 0.085 4.435 4.350 0.000 0.000 0.281 388 T C 1.149 175.677 174.700 -0.287 0.000 0.993 388 T CA -0.592 61.329 62.100 -0.299 0.000 0.933 388 T CB 1.036 69.650 68.868 -0.424 0.000 1.187 388 T HN 0.048 nan 8.240 nan 0.000 0.559 389 Q N -0.039 119.618 119.800 -0.237 0.000 2.403 389 Q HA 0.206 4.546 4.340 0.000 0.000 0.203 389 Q C 0.894 176.777 176.000 -0.196 0.000 0.932 389 Q CA -0.035 55.664 55.803 -0.174 0.000 0.945 389 Q CB -0.906 27.769 28.738 -0.104 0.000 1.045 389 Q HN 0.787 nan 8.270 nan 0.000 0.511 390 G N 1.253 109.826 108.800 -0.379 0.000 2.614 390 G HA2 0.098 4.058 3.960 0.000 0.000 0.239 390 G HA3 0.098 4.058 3.960 0.000 0.000 0.239 390 G C -1.034 173.793 174.900 -0.122 0.000 1.240 390 G CA -0.357 44.539 45.100 -0.340 0.000 0.842 390 G HN 0.325 nan 8.290 nan 0.000 0.584 391 Q N -0.288 119.616 119.800 0.174 0.000 2.333 391 Q HA 0.280 4.620 4.340 0.000 0.000 0.265 391 Q C -0.415 175.779 176.000 0.323 0.000 0.989 391 Q CA -0.517 55.401 55.803 0.191 0.000 0.842 391 Q CB 1.171 29.976 28.738 0.112 0.000 1.262 391 Q HN 0.631 nan 8.270 nan 0.000 0.451 392 Q N 3.375 123.344 119.800 0.283 0.000 2.290 392 Q HA 0.517 4.857 4.340 0.000 0.000 0.259 392 Q C -1.213 174.818 176.000 0.051 0.000 0.941 392 Q CA -0.588 55.300 55.803 0.142 0.000 0.912 392 Q CB 1.431 30.245 28.738 0.126 0.000 1.244 392 Q HN 0.569 nan 8.270 nan 0.000 0.441 393 V N 0.776 120.696 119.914 0.011 0.000 2.962 393 V HA 0.616 4.737 4.120 0.000 0.000 0.313 393 V C 0.099 176.177 176.094 -0.027 0.000 1.099 393 V CA -0.058 62.257 62.300 0.024 0.000 0.971 393 V CB 1.812 33.676 31.823 0.070 0.000 1.028 393 V HN 0.844 nan 8.190 nan 0.000 0.430 394 S N 0.570 116.266 115.700 -0.006 0.000 2.540 394 S HA 0.288 4.758 4.470 0.000 0.000 0.222 394 S C 0.777 175.496 174.600 0.199 0.000 1.008 394 S CA 0.447 58.604 58.200 -0.071 0.000 0.939 394 S CB 0.172 63.313 63.200 -0.099 0.000 0.865 394 S HN 1.298 nan 8.310 nan 0.000 0.499 395 S N 0.705 116.545 115.700 0.234 0.000 2.454 395 S HA 0.595 5.065 4.470 0.000 0.000 0.306 395 S C 0.656 175.316 174.600 0.100 0.000 1.100 395 S CA -0.830 57.491 58.200 0.202 0.000 1.087 395 S CB 0.867 64.121 63.200 0.090 0.000 1.019 395 S HN 0.391 nan 8.310 nan 0.000 0.480 396 L N 3.998 125.156 121.223 -0.109 0.000 2.275 396 L HA 0.019 4.359 4.340 0.000 0.000 0.215 396 L C 2.069 178.771 176.870 -0.281 0.000 1.119 396 L CA 0.620 55.170 54.840 -0.484 0.000 0.790 396 L CB -0.229 41.503 42.059 -0.545 0.000 0.919 396 L HN 0.560 nan 8.230 nan 0.000 0.443 397 K N -0.195 120.161 120.400 -0.073 0.000 2.362 397 K HA -0.106 4.214 4.320 0.000 0.000 0.200 397 K C 1.119 177.725 176.600 0.010 0.000 1.046 397 K CA 0.854 57.146 56.287 0.008 0.000 0.952 397 K CB -0.226 32.295 32.500 0.035 0.000 0.753 397 K HN 0.269 nan 8.250 nan 0.000 0.466 398 D N 0.461 120.850 120.400 -0.018 0.000 2.347 398 D HA 0.039 4.679 4.640 0.000 0.000 0.213 398 D C 0.621 176.913 176.300 -0.014 0.000 0.985 398 D CA 0.209 54.210 54.000 0.002 0.000 0.879 398 D CB 0.163 40.974 40.800 0.019 0.000 0.919 398 D HN 0.095 nan 8.370 nan 0.000 0.526 399 L N 1.307 122.471 121.223 -0.098 0.000 2.436 399 L HA 0.232 4.572 4.340 0.000 0.000 0.265 399 L C -1.848 175.107 176.870 0.141 0.000 1.168 399 L CA -1.765 53.012 54.840 -0.105 0.000 0.815 399 L CB 0.037 41.721 42.059 -0.626 0.000 1.109 399 L HN -0.245 nan 8.230 nan 0.000 0.462 400 P HA -0.018 nan 4.420 nan 0.000 0.266 400 P C 0.250 177.727 177.300 0.295 0.000 1.193 400 P CA 0.178 63.417 63.100 0.232 0.000 0.770 400 P CB 0.512 32.343 31.700 0.218 0.000 0.836 401 T N -0.827 113.829 114.554 0.170 0.000 2.894 401 T HA -0.013 4.337 4.350 0.000 0.000 0.258 401 T C 0.901 175.628 174.700 0.046 0.000 1.043 401 T CA 0.775 62.944 62.100 0.116 0.000 1.141 401 T CB -0.295 68.618 68.868 0.074 0.000 0.873 401 T HN 0.599 nan 8.240 nan 0.000 0.449 402 S N 2.223 117.953 115.700 0.050 0.000 2.617 402 S HA 0.400 4.870 4.470 0.000 0.000 0.269 402 S C -2.950 171.658 174.600 0.013 0.000 1.292 402 S CA -1.569 56.641 58.200 0.017 0.000 1.010 402 S CB 0.439 63.654 63.200 0.026 0.000 0.944 402 S HN -0.021 nan 8.310 nan 0.000 0.536 403 P HA 0.164 nan 4.420 nan 0.000 0.268 403 P C 0.302 177.623 177.300 0.035 0.000 1.204 403 P CA -0.479 62.605 63.100 -0.026 0.000 0.768 403 P CB 0.269 31.948 31.700 -0.035 0.000 0.842 404 V N 0.718 120.675 119.914 0.072 0.000 3.596 404 V HA 0.204 4.324 4.120 0.000 0.000 0.288 404 V C 1.053 177.201 176.094 0.090 0.000 1.021 404 V CA 0.145 62.510 62.300 0.109 0.000 1.020 404 V CB 0.335 32.262 31.823 0.173 0.000 1.243 404 V HN 0.386 nan 8.190 nan 0.000 0.433 405 D N -0.663 119.795 120.400 0.097 0.000 2.213 405 D HA 0.185 4.825 4.640 0.000 0.000 0.205 405 D C 0.081 176.454 176.300 0.122 0.000 0.961 405 D CA 1.248 55.304 54.000 0.093 0.000 0.853 405 D CB 0.735 41.581 40.800 0.077 0.000 0.967 405 D HN 0.380 nan 8.370 nan 0.000 0.496 406 L N 0.586 121.889 121.223 0.134 0.000 2.526 406 L HA 0.278 4.618 4.340 0.000 0.000 0.263 406 L C -1.506 175.471 176.870 0.178 0.000 0.943 406 L CA -0.653 54.286 54.840 0.166 0.000 0.859 406 L CB 2.379 44.511 42.059 0.121 0.000 1.313 406 L HN -0.366 nan 8.230 nan 0.000 0.406 407 V N 5.929 125.965 119.914 0.203 0.000 2.394 407 V HA 0.498 4.618 4.120 0.000 0.000 0.282 407 V C 0.078 176.289 176.094 0.195 0.000 1.031 407 V CA -0.297 62.133 62.300 0.217 0.000 0.881 407 V CB 1.506 33.470 31.823 0.236 0.000 0.982 407 V HN 0.578 nan 8.190 nan 0.000 0.451 408 I N 4.597 125.267 120.570 0.167 0.000 2.339 408 I HA 0.356 4.526 4.170 0.000 0.000 0.290 408 I C -0.147 176.059 176.117 0.148 0.000 0.994 408 I CA -0.380 61.007 61.300 0.144 0.000 1.191 408 I CB 1.466 39.530 38.000 0.107 0.000 1.343 408 I HN 0.565 nan 8.210 nan 0.000 0.458 409 N N 6.152 124.943 118.700 0.151 0.000 2.469 409 N HA 0.326 5.066 4.740 0.000 0.000 0.253 409 N C -0.839 174.766 175.510 0.158 0.000 0.970 409 N CA -0.428 52.715 53.050 0.156 0.000 0.940 409 N CB 0.980 39.554 38.487 0.144 0.000 1.128 409 N HN 0.579 nan 8.380 nan 0.000 0.503 410 C N 4.340 123.748 119.300 0.181 0.000 2.887 410 C HA 0.288 4.748 4.460 0.000 0.000 0.240 410 C C 1.747 176.929 174.990 0.320 0.000 1.872 410 C CA -0.487 58.656 59.018 0.209 0.000 1.626 410 C CB -1.459 26.380 27.740 0.166 0.000 3.115 410 C HN 0.762 nan 8.230 nan 0.000 0.488 411 L N 0.205 121.630 121.223 0.337 0.000 2.131 411 L HA 0.069 4.409 4.340 0.000 0.000 0.206 411 L C 0.872 178.123 176.870 0.635 0.000 1.087 411 L CA 1.494 56.623 54.840 0.482 0.000 0.767 411 L CB -0.006 42.272 42.059 0.365 0.000 0.917 411 L HN 0.376 nan 8.230 nan 0.000 0.441 412 D N -1.430 119.210 120.400 0.400 0.000 2.181 412 D HA 0.301 4.941 4.640 0.000 0.000 0.248 412 D C -1.231 174.957 176.300 -0.187 0.000 1.020 412 D CA -0.356 53.737 54.000 0.155 0.000 0.891 412 D CB 2.063 42.925 40.800 0.102 0.000 1.187 412 D HN -0.092 nan 8.370 nan 0.000 0.443 413 C N 4.626 123.681 119.300 -0.408 0.000 2.626 413 C HA 0.546 5.006 4.460 0.000 0.000 0.310 413 C C -1.481 173.342 174.990 -0.278 0.000 1.191 413 C CA -1.941 56.780 59.018 -0.494 0.000 1.517 413 C CB 1.552 28.761 27.740 -0.885 0.000 2.102 413 C HN 0.538 nan 8.230 nan 0.000 0.479 414 P HA -0.100 nan 4.420 nan 0.000 0.220 414 P C 0.785 177.917 177.300 -0.281 0.000 1.148 414 P CA 1.599 64.497 63.100 -0.336 0.000 0.803 414 P CB 0.204 31.582 31.700 -0.537 0.000 0.782 415 E N -0.550 119.563 120.200 -0.144 0.000 2.371 415 E HA 0.026 4.376 4.350 0.000 0.000 0.194 415 E C 0.370 176.933 176.600 -0.061 0.000 1.012 415 E CA 0.196 56.558 56.400 -0.064 0.000 0.860 415 E CB -0.154 29.557 29.700 0.019 0.000 0.811 415 E HN 0.370 nan 8.360 nan 0.000 0.502 416 N N 1.797 120.447 118.700 -0.084 0.000 2.801 416 N HA 0.017 4.757 4.740 0.000 0.000 0.235 416 N C 0.541 175.977 175.510 -0.123 0.000 1.069 416 N CA 0.011 53.037 53.050 -0.039 0.000 0.946 416 N CB 1.999 40.501 38.487 0.025 0.000 1.212 416 N HN -0.055 nan 8.380 nan 0.000 0.509 417 V N 1.551 121.352 119.914 -0.189 0.000 2.759 417 V HA -0.080 4.040 4.120 0.000 0.000 0.256 417 V C 0.773 176.573 176.094 -0.490 0.000 1.080 417 V CA 1.544 63.610 62.300 -0.389 0.000 1.101 417 V CB -0.392 31.120 31.823 -0.519 0.000 0.698 417 V HN 0.400 nan 8.190 nan 0.000 0.477 418 F N -1.128 118.776 119.950 -0.077 0.000 2.693 418 F HA 0.253 4.780 4.527 0.000 0.000 0.303 418 F C 1.518 177.264 175.800 -0.090 0.000 1.097 418 F CA 0.116 58.075 58.000 -0.068 0.000 1.330 418 F CB -0.023 38.961 39.000 -0.027 0.000 1.067 418 F HN 0.148 nan 8.300 nan 0.000 0.565 419 L N 0.693 121.897 121.223 -0.031 0.000 2.056 419 L HA -0.107 4.233 4.340 0.000 0.000 0.207 419 L C 2.275 178.871 176.870 -0.457 0.000 1.078 419 L CA 1.821 56.583 54.840 -0.129 0.000 0.749 419 L CB -0.399 41.580 42.059 -0.132 0.000 0.901 419 L HN 0.005 nan 8.230 nan 0.000 0.433 420 R N -0.583 119.588 120.500 -0.549 0.000 2.237 420 R HA -0.091 4.249 4.340 0.000 0.000 0.219 420 R C 1.159 177.337 176.300 -0.204 0.000 1.080 420 R CA 1.024 56.742 56.100 -0.637 0.000 0.995 420 R CB -0.290 29.770 30.300 -0.399 0.000 0.875 420 R HN 0.383 nan 8.270 nan 0.000 0.462 421 D N 0.273 120.612 120.400 -0.101 0.000 2.348 421 D HA -0.028 4.612 4.640 0.000 0.000 0.211 421 D C 0.228 176.538 176.300 0.018 0.000 0.998 421 D CA 0.608 54.612 54.000 0.006 0.000 0.873 421 D CB 0.162 41.012 40.800 0.084 0.000 0.925 421 D HN 0.067 nan 8.370 nan 0.000 0.524 422 Q N 0.935 120.720 119.800 -0.025 0.000 2.313 422 Q HA 0.080 4.420 4.340 0.000 0.000 0.266 422 Q C -1.592 174.392 176.000 -0.027 0.000 0.989 422 Q CA -1.287 54.522 55.803 0.011 0.000 0.890 422 Q CB 1.193 29.954 28.738 0.039 0.000 1.200 422 Q HN 0.007 nan 8.270 nan 0.000 0.396 423 P HA -0.233 nan 4.420 nan 0.000 0.216 423 P C 1.349 178.712 177.300 0.105 0.000 1.157 423 P CA 1.633 64.786 63.100 0.088 0.000 0.880 423 P CB -0.300 31.478 31.700 0.130 0.000 0.791 424 W N -0.703 120.688 121.300 0.151 0.000 2.338 424 W HA -0.244 4.416 4.660 0.000 0.000 0.304 424 W C 1.972 178.614 176.519 0.206 0.000 1.212 424 W CA 0.852 58.304 57.345 0.178 0.000 1.264 424 W CB -1.877 27.698 29.460 0.192 0.000 1.142 424 W HN 0.042 nan 8.180 nan 0.000 0.512 425 Y N 2.613 122.209 120.300 -1.174 0.000 2.163 425 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 425 Y C 2.700 178.347 175.900 -0.423 0.000 1.136 425 Y CA 2.911 60.302 58.100 -1.182 0.000 1.147 425 Y CB -0.583 37.148 38.460 -1.216 0.000 0.987 425 Y HN -0.167 nan 8.280 nan 0.000 0.509 426 K N 0.065 120.357 120.400 -0.181 0.000 2.063 426 K HA -0.177 4.143 4.320 0.000 0.000 0.208 426 K C 2.327 178.851 176.600 -0.126 0.000 1.048 426 K CA 1.236 57.453 56.287 -0.117 0.000 0.928 426 K CB -0.412 32.083 32.500 -0.007 0.000 0.713 426 K HN 0.414 nan 8.250 nan 0.000 0.442 427 A N 1.574 124.355 122.820 -0.066 0.000 1.902 427 A HA -0.099 4.221 4.320 0.000 0.000 0.217 427 A C 2.393 179.948 177.584 -0.048 0.000 1.181 427 A CA 1.765 53.792 52.037 -0.017 0.000 0.623 427 A CB -0.660 18.369 19.000 0.049 0.000 0.818 427 A HN 0.331 nan 8.150 nan 0.000 0.443 428 A N -0.575 122.174 122.820 -0.119 0.000 1.902 428 A HA -0.006 4.314 4.320 0.000 0.000 0.217 428 A C 2.238 179.757 177.584 -0.108 0.000 1.181 428 A CA 1.790 53.734 52.037 -0.155 0.000 0.623 428 A CB -0.951 18.006 19.000 -0.071 0.000 0.818 428 A HN 0.374 nan 8.150 nan 0.000 0.443 429 V N -0.126 119.625 119.914 -0.271 0.000 2.295 429 V HA -0.253 3.868 4.120 0.000 0.000 0.246 429 V C 3.073 179.113 176.094 -0.090 0.000 1.049 429 V CA 1.952 64.117 62.300 -0.225 0.000 1.024 429 V CB -1.204 30.398 31.823 -0.368 0.000 0.648 429 V HN 0.623 nan 8.190 nan 0.000 0.447 430 A N -1.122 121.655 122.820 -0.072 0.000 1.908 430 A HA -0.304 4.016 4.320 0.000 0.000 0.218 430 A C 1.965 179.540 177.584 -0.016 0.000 1.181 430 A CA 2.099 54.114 52.037 -0.038 0.000 0.627 430 A CB -0.961 18.027 19.000 -0.021 0.000 0.818 430 A HN 0.747 nan 8.150 nan 0.000 0.445 431 W N 0.512 121.734 121.300 -0.131 0.000 2.358 431 W HA -0.131 4.529 4.660 0.000 0.000 0.303 431 W C 2.475 178.936 176.519 -0.097 0.000 1.208 431 W CA 2.327 59.599 57.345 -0.122 0.000 1.274 431 W CB -0.145 29.208 29.460 -0.178 0.000 1.138 431 W HN 0.356 nan 8.180 nan 0.000 0.515 432 A N 0.533 123.438 122.820 0.142 0.000 1.902 432 A HA -0.242 4.078 4.320 0.000 0.000 0.217 432 A C 1.787 179.272 177.584 -0.165 0.000 1.181 432 A CA 2.003 54.054 52.037 0.022 0.000 0.623 432 A CB -1.009 18.064 19.000 0.121 0.000 0.818 432 A HN 0.419 nan 8.150 nan 0.000 0.443 433 N N 0.172 118.793 118.700 -0.132 0.000 2.244 433 N HA -0.169 4.571 4.740 0.000 0.000 0.183 433 N C 1.909 177.302 175.510 -0.195 0.000 1.016 433 N CA 1.674 54.643 53.050 -0.135 0.000 0.866 433 N CB -0.463 37.971 38.487 -0.090 0.000 0.980 433 N HN 0.893 nan 8.380 nan 0.000 0.430 434 Q N -0.204 119.430 119.800 -0.276 0.000 2.389 434 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 434 Q C 1.515 177.270 176.000 -0.410 0.000 0.944 434 Q CA 0.699 56.322 55.803 -0.300 0.000 0.908 434 Q CB -0.140 28.435 28.738 -0.273 0.000 1.002 434 Q HN 0.272 nan 8.270 nan 0.000 0.493 435 N N 0.637 118.967 118.700 -0.618 0.000 2.142 435 N HA -0.158 4.582 4.740 0.000 0.000 0.186 435 N C 0.222 175.540 175.510 -0.319 0.000 1.023 435 N CA 1.303 53.965 53.050 -0.646 0.000 0.852 435 N CB 0.195 38.053 38.487 -1.047 0.000 0.998 435 N HN 0.192 nan 8.380 nan 0.000 0.424 436 R N -1.685 118.672 120.500 -0.238 0.000 3.224 436 R HA -0.098 4.242 4.340 0.000 0.000 0.473 436 R C -0.021 176.225 176.300 -0.089 0.000 0.599 436 R CA 0.871 56.888 56.100 -0.139 0.000 1.436 436 R CB -2.490 27.741 30.300 -0.114 0.000 2.091 436 R HN 0.342 nan 8.270 nan 0.000 0.386 437 A N 3.280 126.054 122.820 -0.077 0.000 2.445 437 A HA 0.506 4.826 4.320 0.000 0.000 0.242 437 A C -1.614 175.975 177.584 0.008 0.000 1.075 437 A CA -0.599 51.437 52.037 -0.001 0.000 0.777 437 A CB -0.094 18.934 19.000 0.048 0.000 1.013 437 A HN 0.020 nan 8.150 nan 0.000 0.493 438 P HA 0.270 nan 4.420 nan 0.000 0.271 438 P C -0.857 176.514 177.300 0.119 0.000 1.218 438 P CA -0.072 63.022 63.100 -0.011 0.000 0.780 438 P CB 0.795 32.470 31.700 -0.042 0.000 0.901 439 V N 3.915 123.857 119.914 0.047 0.000 2.384 439 V HA 0.179 4.299 4.120 0.000 0.000 0.287 439 V C 0.323 176.598 176.094 0.301 0.000 1.020 439 V CA -0.752 61.644 62.300 0.161 0.000 0.850 439 V CB 1.168 33.043 31.823 0.086 0.000 0.987 439 V HN 0.416 nan 8.190 nan 0.000 0.436 440 L N 5.454 126.924 121.223 0.411 0.000 2.260 440 L HA 0.534 4.874 4.340 0.000 0.000 0.289 440 L C 0.318 177.318 176.870 0.216 0.000 1.057 440 L CA 0.750 55.820 54.840 0.382 0.000 0.811 440 L CB 1.346 43.541 42.059 0.227 0.000 1.184 440 L HN 0.612 nan 8.230 nan 0.000 0.429 441 S N 6.528 122.344 115.700 0.193 0.000 2.422 441 S HA 0.538 5.008 4.470 0.000 0.000 0.298 441 S C -0.020 174.655 174.600 0.124 0.000 1.118 441 S CA -0.386 57.902 58.200 0.146 0.000 1.083 441 S CB 0.378 63.657 63.200 0.132 0.000 0.971 441 S HN 0.528 nan 8.310 nan 0.000 0.478 442 I N 3.126 123.761 120.570 0.109 0.000 2.337 442 I HA 0.140 4.310 4.170 0.000 0.000 0.291 442 I C 0.276 176.446 176.117 0.089 0.000 1.046 442 I CA -0.059 61.296 61.300 0.091 0.000 1.324 442 I CB 0.449 38.498 38.000 0.082 0.000 1.409 442 I HN 0.590 nan 8.210 nan 0.000 0.494 443 D N 5.699 126.145 120.400 0.077 0.000 2.737 443 D HA -0.114 4.526 4.640 0.000 0.000 0.238 443 D C -2.278 174.051 176.300 0.048 0.000 1.157 443 D CA 0.034 54.068 54.000 0.057 0.000 0.694 443 D CB -0.077 40.760 40.800 0.061 0.000 1.021 443 D HN 0.235 nan 8.370 nan 0.000 0.420 444 P HA 0.410 nan 4.420 nan 0.000 0.279 444 P C -2.548 174.764 177.300 0.020 0.000 1.252 444 P CA -1.205 61.926 63.100 0.051 0.000 0.811 444 P CB 0.439 32.182 31.700 0.072 0.000 1.035 445 P HA 0.100 nan 4.420 nan 0.000 0.274 445 P C 1.065 178.366 177.300 0.002 0.000 1.246 445 P CA -0.327 62.754 63.100 -0.032 0.000 0.795 445 P CB 0.406 32.061 31.700 -0.076 0.000 1.006 446 V N -0.485 119.435 119.914 0.010 0.000 2.323 446 V HA -0.135 3.985 4.120 0.000 0.000 0.244 446 V C 1.096 177.198 176.094 0.015 0.000 1.041 446 V CA 1.795 64.121 62.300 0.043 0.000 1.025 446 V CB -1.165 30.710 31.823 0.087 0.000 0.656 446 V HN 0.566 nan 8.190 nan 0.000 0.451 454 D N 5.767 126.200 120.400 0.055 0.000 2.374 454 D HA 0.441 5.081 4.640 0.000 0.000 0.240 454 D C 0.371 176.667 176.300 -0.007 0.000 1.229 454 D CA 0.282 54.307 54.000 0.041 0.000 0.895 454 D CB 1.340 42.128 40.800 -0.019 0.000 1.046 454 D HN 0.569 nan 8.370 nan 0.000 0.498 455 A N 3.021 125.853 122.820 0.019 0.000 2.477 455 A HA 0.066 4.386 4.320 0.000 0.000 0.246 455 A C 1.578 179.101 177.584 -0.101 0.000 1.078 455 A CA -0.231 51.810 52.037 0.007 0.000 0.770 455 A CB 0.520 19.568 19.000 0.080 0.000 1.011 455 A HN 0.595 nan 8.150 nan 0.000 0.494 456 K N 1.862 122.114 120.400 -0.246 0.000 2.025 456 K HA -0.039 4.281 4.320 0.000 0.000 0.207 456 K C -0.227 176.040 176.600 -0.554 0.000 1.049 456 K CA 1.010 56.928 56.287 -0.615 0.000 0.933 456 K CB 0.029 31.773 32.500 -1.259 0.000 0.714 456 K HN 0.793 nan 8.250 nan 0.000 0.438 457 W N -0.174 121.163 121.300 0.060 0.000 2.950 457 W HA 0.418 5.078 4.660 0.000 0.000 0.340 457 W C -0.933 175.629 176.519 0.071 0.000 1.139 457 W CA -0.964 56.436 57.345 0.091 0.000 1.188 457 W CB 1.524 31.003 29.460 0.031 0.000 1.426 457 W HN -0.204 nan 8.180 nan 0.000 0.531 458 S N 1.612 117.514 115.700 0.338 0.000 2.536 458 S HA 0.544 5.014 4.470 0.000 0.000 0.287 458 S C -1.369 173.347 174.600 0.193 0.000 1.101 458 S CA -0.661 57.666 58.200 0.211 0.000 0.950 458 S CB 2.200 65.486 63.200 0.142 0.000 1.056 458 S HN 0.343 nan 8.310 nan 0.000 0.481 459 L N 3.406 124.708 121.223 0.131 0.000 2.295 459 L HA 0.745 5.085 4.340 0.000 0.000 0.281 459 L C 0.077 177.004 176.870 0.094 0.000 1.018 459 L CA -0.225 54.683 54.840 0.113 0.000 0.841 459 L CB 0.353 42.454 42.059 0.069 0.000 1.218 459 L HN 0.776 nan 8.230 nan 0.000 0.424 460 A N 5.633 128.503 122.820 0.083 0.000 2.351 460 A HA 0.666 4.986 4.320 0.000 0.000 0.257 460 A C -0.702 176.965 177.584 0.137 0.000 1.087 460 A CA -0.364 51.718 52.037 0.074 0.000 0.798 460 A CB 0.316 19.329 19.000 0.021 0.000 1.033 460 A HN 0.713 nan 8.150 nan 0.000 0.488 461 L N 1.950 123.278 121.223 0.175 0.000 2.343 461 L HA 0.562 4.902 4.340 0.000 0.000 0.278 461 L C 1.215 178.293 176.870 0.345 0.000 0.996 461 L CA 0.221 55.203 54.840 0.236 0.000 0.831 461 L CB 1.174 43.357 42.059 0.206 0.000 1.232 461 L HN 1.235 nan 8.230 nan 0.000 0.413 462 G N 3.832 112.824 108.800 0.320 0.000 5.155 462 G HA2 -0.278 3.682 3.960 0.000 0.000 0.239 462 G HA3 -0.278 3.682 3.960 0.000 0.000 0.239 462 G C -0.179 174.957 174.900 0.393 0.000 1.409 462 G CA 0.065 45.373 45.100 0.346 0.000 0.927 462 G HN 0.406 nan 8.290 nan 0.000 0.710 463 L N 2.134 123.578 121.223 0.369 0.000 2.409 463 L HA 0.555 4.895 4.340 0.000 0.000 0.262 463 L C -2.277 174.761 176.870 0.280 0.000 0.992 463 L CA -2.225 52.800 54.840 0.308 0.000 0.817 463 L CB 2.873 45.124 42.059 0.320 0.000 1.350 463 L HN 0.235 nan 8.230 nan 0.000 0.411 464 P HA 0.243 nan 4.420 nan 0.000 0.278 464 P C -0.847 176.559 177.300 0.176 0.000 1.238 464 P CA -0.319 62.847 63.100 0.110 0.000 0.794 464 P CB 0.875 32.552 31.700 -0.039 0.000 0.955 465 L N 3.423 124.715 121.223 0.115 0.000 2.475 465 L HA 0.280 4.620 4.340 0.000 0.000 0.253 465 L C -1.486 175.510 176.870 0.210 0.000 1.198 465 L CA -2.028 52.894 54.840 0.137 0.000 0.814 465 L CB -0.176 41.929 42.059 0.076 0.000 1.134 465 L HN 0.264 nan 8.230 nan 0.000 0.478 466 P HA 0.106 nan 4.420 nan 0.000 0.235 466 P C -0.522 176.889 177.300 0.185 0.000 1.765 466 P CA 0.110 63.327 63.100 0.194 0.000 1.034 466 P CB -0.310 31.456 31.700 0.109 0.000 1.984 467 L N 0.864 122.240 121.223 0.255 0.000 2.456 467 L HA 0.332 4.672 4.340 0.000 0.000 0.272 467 L C 1.571 178.567 176.870 0.210 0.000 1.189 467 L CA 0.094 55.048 54.840 0.191 0.000 0.846 467 L CB 0.247 42.395 42.059 0.149 0.000 1.111 467 L HN 0.234 nan 8.230 nan 0.000 0.475 468 G N 0.837 109.715 108.800 0.130 0.000 2.857 468 G HA2 0.247 4.208 3.960 0.000 0.000 0.217 468 G HA3 0.247 4.208 3.960 0.000 0.000 0.217 468 G C 0.591 175.565 174.900 0.123 0.000 1.357 468 G CA -0.110 45.058 45.100 0.113 0.000 1.033 468 G HN 0.791 nan 8.290 nan 0.000 0.571 469 E N -1.039 119.223 120.200 0.103 0.000 2.268 469 E HA -0.132 4.218 4.350 0.000 0.000 0.195 469 E C 1.374 177.962 176.600 -0.020 0.000 0.995 469 E CA 0.946 57.366 56.400 0.034 0.000 0.836 469 E CB -0.280 29.407 29.700 -0.022 0.000 0.763 469 E HN 0.601 nan 8.360 nan 0.000 0.491 470 H N 0.286 119.355 119.070 -0.002 0.000 2.547 470 H HA 0.166 4.722 4.556 0.000 0.000 0.272 470 H C 1.739 177.072 175.328 0.009 0.000 0.989 470 H CA 0.835 56.879 56.048 -0.006 0.000 1.214 470 H CB 0.373 30.126 29.762 -0.015 0.000 1.389 470 H HN 0.356 nan 8.280 nan 0.000 0.577 471 A N 0.834 123.729 122.820 0.126 0.000 2.208 471 A HA 0.259 4.580 4.320 0.000 0.000 0.209 471 A C 1.811 179.441 177.584 0.077 0.000 1.161 471 A CA 0.873 52.970 52.037 0.100 0.000 0.782 471 A CB -0.289 18.773 19.000 0.103 0.000 0.816 471 A HN 0.513 nan 8.150 nan 0.000 0.477 472 G N -0.122 108.699 108.800 0.036 0.000 2.574 472 G HA2 -0.323 3.637 3.960 0.000 0.000 0.286 472 G HA3 -0.323 3.637 3.960 0.000 0.000 0.286 472 G C 0.070 175.002 174.900 0.054 0.000 1.212 472 G CA 0.237 45.336 45.100 -0.001 0.000 0.979 472 G HN 0.682 nan 8.290 nan 0.000 0.557 473 R N 0.125 120.673 120.500 0.079 0.000 2.296 473 R HA 0.456 4.796 4.340 0.000 0.000 0.323 473 R C 0.315 176.773 176.300 0.263 0.000 1.067 473 R CA -0.070 56.134 56.100 0.174 0.000 0.946 473 R CB 0.211 30.694 30.300 0.305 0.000 0.991 473 R HN 0.395 nan 8.270 nan 0.000 0.448 474 I N 4.099 124.704 120.570 0.058 0.000 2.365 474 I HA 0.205 4.376 4.170 0.000 0.000 0.291 474 I C -0.308 175.743 176.117 -0.111 0.000 1.004 474 I CA -0.298 60.997 61.300 -0.008 0.000 1.311 474 I CB 0.629 38.484 38.000 -0.241 0.000 1.401 474 I HN 0.464 nan 8.210 nan 0.000 0.491 475 Y N 5.522 125.783 120.300 -0.065 0.000 2.562 475 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 475 Y C -0.548 175.330 175.900 -0.037 0.000 1.025 475 Y CA -1.127 56.943 58.100 -0.050 0.000 1.082 475 Y CB 2.082 40.544 38.460 0.003 0.000 1.264 475 Y HN 0.333 nan 8.280 nan 0.000 0.478 476 L N 2.117 123.439 121.223 0.165 0.000 2.341 476 L HA 0.628 4.968 4.340 0.000 0.000 0.278 476 L C -1.244 175.840 176.870 0.357 0.000 1.005 476 L CA -0.734 54.225 54.840 0.197 0.000 0.818 476 L CB 1.383 43.503 42.059 0.102 0.000 1.259 476 L HN 0.817 nan 8.230 nan 0.000 0.418 477 C N 4.043 123.527 119.300 0.306 0.000 2.303 477 C HA 0.503 4.963 4.460 0.000 0.000 0.326 477 C C -0.245 174.855 174.990 0.183 0.000 1.285 477 C CA -0.794 58.357 59.018 0.222 0.000 1.675 477 C CB 0.426 28.248 27.740 0.137 0.000 2.289 477 C HN 0.892 nan 8.230 nan 0.000 0.512 478 D N 3.524 123.795 120.400 -0.216 0.000 2.417 478 D HA 0.161 4.801 4.640 0.000 0.000 0.250 478 D C 0.783 177.040 176.300 -0.070 0.000 1.166 478 D CA -0.010 53.720 54.000 -0.450 0.000 0.881 478 D CB 0.509 40.598 40.800 -1.184 0.000 1.164 478 D HN 0.616 nan 8.370 nan 0.000 0.467 479 I N 0.514 121.094 120.570 0.017 0.000 3.936 479 I HA 0.493 4.663 4.170 0.000 0.000 0.330 479 I C 1.073 177.204 176.117 0.022 0.000 1.509 479 I CA -0.388 60.936 61.300 0.039 0.000 1.126 479 I CB 0.221 38.256 38.000 0.058 0.000 1.115 479 I HN 0.515 nan 8.210 nan 0.000 0.424 480 G N 2.098 110.907 108.800 0.016 0.000 2.157 480 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 480 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 480 G C 0.063 174.966 174.900 0.006 0.000 0.982 480 G CA -0.083 45.031 45.100 0.023 0.000 0.650 480 G HN 0.447 nan 8.290 nan 0.000 0.527 481 I N 2.610 123.175 120.570 -0.008 0.000 2.505 481 I HA 0.241 4.411 4.170 0.000 0.000 0.287 481 I C -1.459 174.675 176.117 0.029 0.000 1.104 481 I CA -1.683 59.566 61.300 -0.085 0.000 1.387 481 I CB 0.628 38.427 38.000 -0.336 0.000 1.404 481 I HN -0.071 nan 8.210 nan 0.000 0.528 482 P HA 0.018 nan 4.420 nan 0.000 0.272 482 P C 0.431 177.807 177.300 0.126 0.000 1.223 482 P CA -0.391 62.741 63.100 0.054 0.000 0.784 482 P CB 0.644 32.344 31.700 0.000 0.000 0.923 483 Q N 1.272 121.174 119.800 0.171 0.000 2.077 483 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 483 Q C 1.602 177.710 176.000 0.181 0.000 0.989 483 Q CA 1.806 57.748 55.803 0.233 0.000 0.853 483 Q CB -0.114 28.710 28.738 0.144 0.000 0.907 483 Q HN 0.472 nan 8.270 nan 0.000 0.418 484 Q N -0.685 119.155 119.800 0.066 0.000 2.291 484 Q HA -0.094 4.247 4.340 0.000 0.000 0.205 484 Q C 2.062 178.058 176.000 -0.007 0.000 0.970 484 Q CA 1.098 56.910 55.803 0.015 0.000 0.876 484 Q CB 0.232 28.946 28.738 -0.040 0.000 0.935 484 Q HN 0.260 nan 8.270 nan 0.000 0.455 485 V N 0.085 119.973 119.914 -0.045 0.000 2.427 485 V HA -0.234 3.886 4.120 0.000 0.000 0.248 485 V C 1.676 177.673 176.094 -0.162 0.000 1.051 485 V CA 1.660 63.891 62.300 -0.114 0.000 1.048 485 V CB -0.516 31.177 31.823 -0.217 0.000 0.666 485 V HN 0.287 nan 8.190 nan 0.000 0.456 486 F N 0.453 120.327 119.950 -0.127 0.000 2.102 486 F HA -0.203 4.324 4.527 0.000 0.000 0.298 486 F C 2.654 178.425 175.800 -0.048 0.000 1.105 486 F CA 1.756 59.684 58.000 -0.121 0.000 1.239 486 F CB -0.651 38.240 39.000 -0.182 0.000 0.991 486 F HN 0.139 nan 8.300 nan 0.000 0.474 487 Q N -0.158 119.738 119.800 0.159 0.000 2.135 487 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 487 Q C 2.075 178.106 176.000 0.052 0.000 0.981 487 Q CA 1.702 57.557 55.803 0.087 0.000 0.856 487 Q CB -0.406 28.364 28.738 0.055 0.000 0.902 487 Q HN 0.520 nan 8.270 nan 0.000 0.425 488 E N 0.590 120.809 120.200 0.033 0.000 2.268 488 E HA -0.128 4.222 4.350 0.000 0.000 0.195 488 E C 1.393 178.001 176.600 0.013 0.000 0.995 488 E CA 1.107 57.521 56.400 0.024 0.000 0.836 488 E CB 0.306 30.030 29.700 0.039 0.000 0.763 488 E HN 0.322 nan 8.360 nan 0.000 0.491 489 V N -3.641 116.278 119.914 0.009 0.000 3.444 489 V HA 0.466 4.586 4.120 0.000 0.000 0.308 489 V C 0.967 177.079 176.094 0.030 0.000 1.371 489 V CA 0.297 62.598 62.300 0.002 0.000 1.141 489 V CB 0.057 31.860 31.823 -0.033 0.000 1.037 489 V HN 0.217 nan 8.190 nan 0.000 0.433 490 G N 1.084 109.911 108.800 0.045 0.000 2.137 490 G HA2 -0.225 3.736 3.960 0.000 0.000 0.237 490 G HA3 -0.225 3.736 3.960 0.000 0.000 0.237 490 G C -0.163 174.779 174.900 0.071 0.000 1.002 490 G CA 0.319 45.449 45.100 0.050 0.000 0.702 490 G HN 0.626 nan 8.290 nan 0.000 0.515 491 I N 0.853 121.488 120.570 0.108 0.000 2.321 491 I HA 0.215 4.385 4.170 0.000 0.000 0.291 491 I C 0.222 176.415 176.117 0.126 0.000 0.998 491 I CA -0.968 60.416 61.300 0.140 0.000 1.227 491 I CB 1.331 39.475 38.000 0.240 0.000 1.368 491 I HN 0.060 nan 8.210 nan 0.000 0.466 492 N N 6.912 125.658 118.700 0.078 0.000 2.448 492 N HA 0.022 4.762 4.740 0.000 0.000 0.250 492 N C -1.314 174.199 175.510 0.006 0.000 1.136 492 N CA 0.104 53.180 53.050 0.043 0.000 0.953 492 N CB 0.082 38.600 38.487 0.051 0.000 1.251 492 N HN 0.408 nan 8.380 nan 0.000 0.502 493 Y N 3.271 123.419 120.300 -0.253 0.000 2.352 493 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 493 Y C -0.935 174.599 175.900 -0.610 0.000 0.992 493 Y CA -0.678 57.172 58.100 -0.416 0.000 1.100 493 Y CB 0.777 38.818 38.460 -0.698 0.000 1.192 493 Y HN 0.520 nan 8.280 nan 0.000 0.458 494 H N 1.962 120.535 119.070 -0.828 0.000 2.679 494 H HA 0.318 4.874 4.556 0.000 0.000 0.360 494 H C -0.665 174.018 175.328 -1.076 0.000 1.105 494 H CA -0.899 54.724 56.048 -0.709 0.000 1.196 494 H CB 1.857 31.385 29.762 -0.390 0.000 1.636 494 H HN 0.581 nan 8.280 nan 0.000 0.531 495 S N 3.131 118.471 115.700 -0.600 0.000 2.525 495 S HA 0.031 4.501 4.470 0.000 0.000 0.285 495 S C -1.402 172.990 174.600 -0.346 0.000 1.283 495 S CA -0.909 57.050 58.200 -0.402 0.000 1.072 495 S CB 0.328 63.554 63.200 0.044 0.000 0.867 495 S HN 0.623 nan 8.310 nan 0.000 0.492 496 P HA 0.197 nan 4.420 nan 0.000 0.261 496 P C 0.504 177.588 177.300 -0.360 0.000 1.268 496 P CA 0.142 62.983 63.100 -0.431 0.000 0.833 496 P CB -0.009 31.377 31.700 -0.524 0.000 1.231 497 F N 0.725 120.631 119.950 -0.073 0.000 2.416 497 F HA 0.221 4.748 4.527 0.000 0.000 0.296 497 F C 2.113 177.884 175.800 -0.049 0.000 1.099 497 F CA 1.149 59.111 58.000 -0.063 0.000 1.427 497 F CB -1.074 37.854 39.000 -0.119 0.000 1.079 497 F HN 0.073 nan 8.300 nan 0.000 0.536 498 G N 0.662 109.528 108.800 0.110 0.000 2.611 498 G HA2 -0.426 3.534 3.960 0.000 0.000 0.301 498 G HA3 -0.426 3.534 3.960 0.000 0.000 0.301 498 G C 1.223 176.167 174.900 0.074 0.000 1.233 498 G CA 0.753 45.898 45.100 0.075 0.000 0.993 498 G HN 0.657 nan 8.290 nan 0.000 0.553 499 C N 0.321 119.667 119.300 0.076 0.000 2.626 499 C HA 0.606 5.067 4.460 0.000 0.000 0.266 499 C C 1.027 176.093 174.990 0.127 0.000 1.317 499 C CA -0.037 59.032 59.018 0.085 0.000 1.716 499 C CB -1.277 26.517 27.740 0.090 0.000 1.819 499 C HN 0.508 nan 8.230 nan 0.000 0.578 500 K N -0.043 120.434 120.400 0.128 0.000 2.098 500 K HA 0.443 4.763 4.320 0.000 0.000 0.258 500 K C -0.438 176.218 176.600 0.093 0.000 0.973 500 K CA -0.495 55.905 56.287 0.188 0.000 0.898 500 K CB 1.155 33.767 32.500 0.186 0.000 1.057 500 K HN 0.205 nan 8.250 nan 0.000 0.447 501 F N 0.357 120.285 119.950 -0.036 0.000 2.714 501 F HA 0.077 4.604 4.527 0.000 0.000 0.294 501 F C 0.476 176.214 175.800 -0.104 0.000 1.120 501 F CA -0.256 57.630 58.000 -0.191 0.000 1.398 501 F CB 1.044 39.944 39.000 -0.166 0.000 1.120 501 F HN 0.072 nan 8.300 nan 0.000 0.589 502 V N 2.409 122.450 119.914 0.212 0.000 2.577 502 V HA 0.404 4.524 4.120 0.000 0.000 0.303 502 V C -0.383 175.888 176.094 0.295 0.000 1.042 502 V CA -1.005 61.441 62.300 0.243 0.000 0.872 502 V CB 2.016 33.928 31.823 0.149 0.000 0.998 502 V HN 0.066 nan 8.190 nan 0.000 0.423 503 I N 2.941 123.706 120.570 0.325 0.000 2.608 503 I HA 0.773 4.943 4.170 0.000 0.000 0.295 503 I C -2.778 173.353 176.117 0.023 0.000 1.049 503 I CA -2.663 58.756 61.300 0.198 0.000 1.063 503 I CB 2.762 40.844 38.000 0.137 0.000 1.248 503 I HN 0.351 nan 8.210 nan 0.000 0.424 504 P HA 0.339 nan 4.420 nan 0.000 0.275 504 P C -1.135 175.787 177.300 -0.629 0.000 1.227 504 P CA -0.059 62.585 63.100 -0.761 0.000 0.781 504 P CB 1.201 32.530 31.700 -0.619 0.000 0.906 505 L N 3.800 124.587 121.223 -0.727 0.000 2.342 505 L HA 0.504 4.844 4.340 0.000 0.000 0.271 505 L C 0.214 176.686 176.870 -0.662 0.000 1.008 505 L CA -0.845 53.651 54.840 -0.573 0.000 0.818 505 L CB 1.484 43.293 42.059 -0.416 0.000 1.296 505 L HN 0.488 nan 8.230 nan 0.000 0.427 506 H N -0.549 118.562 119.070 0.068 0.000 2.622 506 H HA 0.442 4.998 4.556 0.000 0.000 0.363 506 H C -0.255 175.202 175.328 0.215 0.000 1.151 506 H CA -0.683 55.432 56.048 0.112 0.000 1.184 506 H CB 1.639 31.425 29.762 0.040 0.000 1.643 506 H HN 0.490 nan 8.280 nan 0.000 0.531 507 S N 0.000 115.866 115.700 0.276 0.000 2.498 507 S HA 0.000 4.470 4.470 0.000 0.000 0.327 507 S CA 0.000 58.263 58.200 0.104 0.000 1.107 507 S CB 0.000 63.230 63.200 0.050 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517