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 2pzd_1_A DATA FIRST_RESID 359 DATA SEQUENCE RRYIGVMMLT LSPSILAELQ LREPSFPDVQ HGVLIHKVIL GSPAHRAGLR DATA SEQUENCE PGDVILAIGE QMVQNAEDVY EAVRTQSQLA VQIRRGRETL TLYVTPEVTX DATA SEQUENCE XXGWTMFWV 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 359 R HA 0.000 nan 4.340 nan 0.000 0.208 359 R C 0.000 176.350 176.300 0.083 0.000 0.893 359 R CA 0.000 56.132 56.100 0.054 0.000 0.921 359 R CB 0.000 30.323 30.300 0.039 0.000 0.687 360 R N 0.508 121.075 120.500 0.111 0.000 2.486 360 R HA 0.608 4.948 4.340 0.000 0.000 0.286 360 R C -1.176 175.252 176.300 0.213 0.000 0.999 360 R CA -0.645 55.538 56.100 0.140 0.000 0.993 360 R CB 1.531 31.890 30.300 0.098 0.000 1.084 360 R HN 0.240 nan 8.270 nan 0.000 0.487 361 Y N 2.241 122.565 120.300 0.040 0.000 2.519 361 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 361 Y C -0.271 175.646 175.900 0.030 0.000 1.089 361 Y CA -0.831 57.293 58.100 0.040 0.000 1.025 361 Y CB 1.207 39.698 38.460 0.052 0.000 1.318 361 Y HN 0.624 nan 8.280 nan 0.000 0.452 362 I N 1.074 121.279 120.570 -0.610 0.000 4.124 362 I HA 0.670 4.840 4.170 0.000 0.000 0.311 362 I C 0.890 176.506 176.117 -0.835 0.000 1.259 362 I CA 0.100 61.033 61.300 -0.612 0.000 1.315 362 I CB 1.315 39.152 38.000 -0.271 0.000 1.223 362 I HN 1.071 nan 8.210 nan 0.000 0.441 363 G N 2.913 111.231 108.800 -0.804 0.000 2.427 363 G HA2 -0.020 3.940 3.960 0.000 0.000 0.193 363 G HA3 -0.020 3.940 3.960 0.000 0.000 0.193 363 G C -0.264 174.554 174.900 -0.136 0.000 1.086 363 G CA -0.084 44.768 45.100 -0.413 0.000 0.818 363 G HN 0.940 nan 8.290 nan 0.000 0.490 364 V N -2.709 117.131 119.914 -0.123 0.000 2.962 364 V HA 0.929 5.049 4.120 0.000 0.000 0.313 364 V C 0.056 176.107 176.094 -0.071 0.000 1.099 364 V CA -1.303 60.945 62.300 -0.088 0.000 0.971 364 V CB 2.244 34.008 31.823 -0.099 0.000 1.028 364 V HN 0.745 nan 8.190 nan 0.000 0.430 365 M N 4.310 123.876 119.600 -0.056 0.000 2.205 365 M HA 0.691 5.171 4.480 0.000 0.000 0.344 365 M C -1.009 175.293 176.300 0.004 0.000 1.085 365 M CA -0.395 54.887 55.300 -0.029 0.000 1.001 365 M CB 1.368 33.950 32.600 -0.030 0.000 1.626 365 M HN 0.854 nan 8.290 nan 0.000 0.442 366 M N 4.997 124.594 119.600 -0.006 0.000 2.528 366 M HA 0.543 5.024 4.480 0.000 0.000 0.321 366 M C -1.489 174.819 176.300 0.013 0.000 1.153 366 M CA -0.943 54.355 55.300 -0.003 0.000 0.951 366 M CB 2.306 34.879 32.600 -0.045 0.000 1.705 366 M HN 0.700 nan 8.290 nan 0.000 0.451 367 L N 1.527 122.759 121.223 0.015 0.000 2.372 367 L HA 0.470 4.810 4.340 0.000 0.000 0.274 367 L C -0.664 176.216 176.870 0.017 0.000 0.988 367 L CA 0.021 54.860 54.840 -0.002 0.000 0.833 367 L CB 2.003 44.039 42.059 -0.038 0.000 1.236 367 L HN 0.631 nan 8.230 nan 0.000 0.410 368 T N 6.204 120.770 114.554 0.020 0.000 2.853 368 T HA 0.262 4.612 4.350 0.000 0.000 0.298 368 T C 0.445 175.160 174.700 0.025 0.000 0.978 368 T CA 0.191 62.310 62.100 0.032 0.000 1.152 368 T CB -0.005 68.885 68.868 0.036 0.000 0.914 368 T HN 0.431 nan 8.240 nan 0.000 0.539 369 L N 4.432 125.682 121.223 0.045 0.000 2.399 369 L HA 0.213 4.553 4.340 0.000 0.000 0.257 369 L C 1.233 178.129 176.870 0.043 0.000 1.236 369 L CA -0.658 54.208 54.840 0.043 0.000 1.144 369 L CB -0.559 41.551 42.059 0.084 0.000 1.379 369 L HN 0.687 nan 8.230 nan 0.000 0.414 370 S N 1.092 116.804 115.700 0.020 0.000 2.600 370 S HA 0.272 4.742 4.470 0.000 0.000 0.265 370 S C -1.574 173.034 174.600 0.013 0.000 1.325 370 S CA -1.088 57.123 58.200 0.019 0.000 1.002 370 S CB 0.933 64.136 63.200 0.006 0.000 0.921 370 S HN 0.216 nan 8.310 nan 0.000 0.554 371 P HA -0.163 nan 4.420 nan 0.000 0.217 371 P C 1.841 179.138 177.300 -0.004 0.000 1.151 371 P CA 1.897 65.005 63.100 0.013 0.000 0.849 371 P CB -0.207 31.501 31.700 0.013 0.000 0.787 372 S N -1.287 114.406 115.700 -0.012 0.000 2.377 372 S HA -0.072 4.398 4.470 0.000 0.000 0.223 372 S C 2.000 176.574 174.600 -0.043 0.000 1.030 372 S CA 0.786 58.972 58.200 -0.024 0.000 0.970 372 S CB -1.408 61.779 63.200 -0.021 0.000 0.830 372 S HN 0.023 nan 8.310 nan 0.000 0.473 373 I N 1.323 121.865 120.570 -0.047 0.000 2.315 373 I HA -0.102 4.068 4.170 0.000 0.000 0.248 373 I C 2.502 178.548 176.117 -0.119 0.000 1.117 373 I CA 0.956 62.209 61.300 -0.079 0.000 1.404 373 I CB -0.370 37.589 38.000 -0.068 0.000 1.071 373 I HN 0.303 nan 8.210 nan 0.000 0.419 374 L N 0.536 121.711 121.223 -0.080 0.000 2.042 374 L HA -0.271 4.069 4.340 0.000 0.000 0.210 374 L C 2.871 179.680 176.870 -0.102 0.000 1.076 374 L CA 1.530 56.319 54.840 -0.086 0.000 0.749 374 L CB -0.647 41.414 42.059 0.004 0.000 0.893 374 L HN 0.289 nan 8.230 nan 0.000 0.432 375 A N -0.114 122.666 122.820 -0.066 0.000 1.851 375 A HA -0.306 4.014 4.320 0.000 0.000 0.216 375 A C 2.132 179.663 177.584 -0.088 0.000 1.195 375 A CA 2.051 54.054 52.037 -0.057 0.000 0.622 375 A CB -0.717 18.260 19.000 -0.037 0.000 0.831 375 A HN 0.421 nan 8.150 nan 0.000 0.444 376 E N -0.506 119.634 120.200 -0.101 0.000 2.114 376 E HA -0.205 4.145 4.350 0.000 0.000 0.199 376 E C 1.877 178.381 176.600 -0.160 0.000 1.008 376 E CA 1.499 57.832 56.400 -0.111 0.000 0.810 376 E CB -0.245 29.390 29.700 -0.109 0.000 0.739 376 E HN 0.626 nan 8.360 nan 0.000 0.456 377 L N -0.214 120.851 121.223 -0.263 0.000 2.240 377 L HA -0.121 4.219 4.340 0.000 0.000 0.211 377 L C 2.121 178.788 176.870 -0.338 0.000 1.106 377 L CA 0.870 55.447 54.840 -0.439 0.000 0.793 377 L CB -0.039 41.473 42.059 -0.912 0.000 0.927 377 L HN 0.138 nan 8.230 nan 0.000 0.446 378 Q N -1.025 118.661 119.800 -0.191 0.000 2.392 378 Q HA 0.009 4.350 4.340 0.000 0.000 0.203 378 Q C 1.581 177.571 176.000 -0.017 0.000 0.917 378 Q CA 0.224 56.008 55.803 -0.031 0.000 0.939 378 Q CB 0.512 29.270 28.738 0.032 0.000 1.063 378 Q HN 0.307 nan 8.270 nan 0.000 0.516 379 L N -0.624 120.572 121.223 -0.046 0.000 2.253 379 L HA 0.082 4.422 4.340 0.000 0.000 0.205 379 L C 2.076 178.930 176.870 -0.027 0.000 1.078 379 L CA 1.407 56.230 54.840 -0.029 0.000 0.805 379 L CB -0.178 41.860 42.059 -0.034 0.000 0.963 379 L HN 0.018 nan 8.230 nan 0.000 0.459 380 R N -0.382 120.091 120.500 -0.045 0.000 2.062 380 R HA 0.069 4.409 4.340 0.000 0.000 0.218 380 R C 0.308 176.598 176.300 -0.016 0.000 1.161 380 R CA 0.210 56.289 56.100 -0.035 0.000 0.994 380 R CB 0.242 30.511 30.300 -0.051 0.000 0.888 380 R HN 0.163 nan 8.270 nan 0.000 0.442 381 E N 0.979 121.166 120.200 -0.021 0.000 2.290 381 E HA 0.031 4.381 4.350 0.000 0.000 0.277 381 E C -1.767 174.872 176.600 0.064 0.000 1.035 381 E CA -1.646 54.773 56.400 0.032 0.000 0.873 381 E CB 1.538 31.277 29.700 0.064 0.000 1.029 381 E HN 0.163 nan 8.360 nan 0.000 0.419 382 P HA -0.037 nan 4.420 nan 0.000 0.217 382 P C 0.901 178.244 177.300 0.071 0.000 1.154 382 P CA 0.688 63.820 63.100 0.054 0.000 0.841 382 P CB 0.410 32.130 31.700 0.034 0.000 0.790 383 S N -0.261 115.485 115.700 0.077 0.000 2.368 383 S HA -0.107 4.363 4.470 0.000 0.000 0.225 383 S C 0.774 175.420 174.600 0.078 0.000 1.030 383 S CA 0.212 58.448 58.200 0.059 0.000 0.999 383 S CB -1.256 61.971 63.200 0.045 0.000 0.844 383 S HN 0.103 nan 8.310 nan 0.000 0.459 384 F N 4.862 124.805 119.950 -0.011 0.000 2.537 384 F HA 0.009 4.536 4.527 0.000 0.000 0.402 384 F C -1.841 173.947 175.800 -0.020 0.000 1.005 384 F CA -2.082 55.909 58.000 -0.015 0.000 1.203 384 F CB -0.013 38.977 39.000 -0.015 0.000 0.955 384 F HN 0.085 nan 8.300 nan 0.000 0.547 385 P HA -0.013 nan 4.420 nan 0.000 0.266 385 P C -0.981 176.249 177.300 -0.117 0.000 1.195 385 P CA -0.243 62.678 63.100 -0.297 0.000 0.768 385 P CB 0.433 31.889 31.700 -0.407 0.000 0.838 386 D N 1.499 121.872 120.400 -0.044 0.000 2.551 386 D HA 0.171 4.811 4.640 0.000 0.000 0.223 386 D C 0.287 176.575 176.300 -0.020 0.000 1.144 386 D CA -0.614 53.392 54.000 0.010 0.000 1.025 386 D CB -0.727 40.081 40.800 0.013 0.000 1.085 386 D HN 0.090 nan 8.370 nan 0.000 0.506 387 V N -1.289 118.611 119.914 -0.022 0.000 2.612 387 V HA 0.275 4.395 4.120 0.000 0.000 0.301 387 V C 1.030 177.113 176.094 -0.019 0.000 1.046 387 V CA -0.802 61.454 62.300 -0.074 0.000 0.946 387 V CB 2.022 33.754 31.823 -0.152 0.000 1.003 387 V HN 0.182 nan 8.190 nan 0.000 0.459 388 Q N 1.696 121.478 119.800 -0.031 0.000 2.269 388 Q HA 0.124 4.464 4.340 0.000 0.000 0.201 388 Q C 0.605 176.682 176.000 0.129 0.000 0.946 388 Q CA 1.197 57.047 55.803 0.078 0.000 0.877 388 Q CB 0.049 28.883 28.738 0.159 0.000 0.963 388 Q HN 1.051 nan 8.270 nan 0.000 0.472 389 H N -2.898 116.194 119.070 0.037 0.000 2.950 389 H HA 0.650 5.206 4.556 0.001 0.000 0.272 389 H C -0.082 175.269 175.328 0.039 0.000 1.495 389 H CA -0.165 55.904 56.048 0.034 0.000 1.183 389 H CB 1.035 30.809 29.762 0.020 0.000 1.867 389 H HN 0.091 nan 8.280 nan 0.000 0.597 390 G N -0.742 108.154 108.800 0.159 0.000 2.331 390 G HA2 0.216 4.176 3.960 0.000 0.000 0.402 390 G HA3 0.216 4.176 3.960 0.000 0.000 0.402 390 G C -1.970 172.976 174.900 0.078 0.000 1.275 390 G CA -0.288 44.865 45.100 0.088 0.000 1.003 390 G HN 0.670 nan 8.290 nan 0.000 0.500 391 V N 0.574 120.517 119.914 0.047 0.000 2.483 391 V HA 0.599 4.719 4.120 0.000 0.000 0.297 391 V C 0.010 176.125 176.094 0.035 0.000 1.027 391 V CA -0.647 61.677 62.300 0.040 0.000 0.855 391 V CB 1.408 33.243 31.823 0.021 0.000 0.995 391 V HN 1.073 nan 8.190 nan 0.000 0.424 392 L N 6.496 127.758 121.223 0.065 0.000 2.360 392 L HA 0.479 4.820 4.340 0.000 0.000 0.276 392 L C -0.069 176.837 176.870 0.060 0.000 1.121 392 L CA 0.483 55.375 54.840 0.087 0.000 0.845 392 L CB 0.569 42.724 42.059 0.160 0.000 1.143 392 L HN 0.552 nan 8.230 nan 0.000 0.452 393 I N 6.231 126.823 120.570 0.038 0.000 2.329 393 I HA 0.020 4.191 4.170 0.000 0.000 0.295 393 I C 1.346 177.503 176.117 0.068 0.000 1.109 393 I CA 0.238 61.552 61.300 0.023 0.000 1.297 393 I CB 0.117 38.107 38.000 -0.017 0.000 1.433 393 I HN 0.765 nan 8.210 nan 0.000 0.509 394 H N 7.049 126.103 119.070 -0.027 0.000 2.415 394 H HA 0.187 4.743 4.556 0.000 0.000 0.297 394 H C 0.176 175.475 175.328 -0.048 0.000 1.048 394 H CA 0.717 56.748 56.048 -0.027 0.000 1.365 394 H CB 0.660 30.402 29.762 -0.034 0.000 1.421 394 H HN 0.453 nan 8.280 nan 0.000 0.533 395 K N 0.479 120.791 120.400 -0.147 0.000 2.502 395 K HA 0.445 4.765 4.320 0.000 0.000 0.257 395 K C -1.581 174.945 176.600 -0.124 0.000 0.938 395 K CA -0.719 55.439 56.287 -0.214 0.000 0.819 395 K CB 3.680 36.025 32.500 -0.259 0.000 1.333 395 K HN -0.135 nan 8.250 nan 0.000 0.434 396 V N 2.882 122.726 119.914 -0.118 0.000 2.789 396 V HA 0.470 4.591 4.120 0.000 0.000 0.311 396 V C -0.490 175.566 176.094 -0.064 0.000 1.073 396 V CA -0.918 61.334 62.300 -0.080 0.000 0.921 396 V CB 1.869 33.647 31.823 -0.076 0.000 1.009 396 V HN 0.637 nan 8.190 nan 0.000 0.426 397 I N 3.931 124.502 120.570 0.002 0.000 2.365 397 I HA 0.248 4.419 4.170 0.000 0.000 0.291 397 I C -0.041 176.099 176.117 0.038 0.000 1.004 397 I CA -0.547 60.800 61.300 0.078 0.000 1.311 397 I CB 1.432 39.568 38.000 0.227 0.000 1.401 397 I HN 0.487 nan 8.210 nan 0.000 0.491 398 L N 7.448 128.671 121.223 -0.001 0.000 2.559 398 L HA 0.231 4.571 4.340 0.000 0.000 0.274 398 L C 1.132 178.093 176.870 0.152 0.000 1.205 398 L CA 1.209 56.028 54.840 -0.034 0.000 0.907 398 L CB -0.041 42.010 42.059 -0.013 0.000 1.153 398 L HN 0.898 nan 8.230 nan 0.000 0.490 399 G N 2.354 111.361 108.800 0.345 0.000 2.179 399 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 399 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 399 G C 0.400 175.431 174.900 0.218 0.000 0.977 399 G CA 0.512 45.776 45.100 0.274 0.000 0.641 399 G HN 1.191 nan 8.290 nan 0.000 0.533 400 S N 0.309 116.143 115.700 0.223 0.000 2.608 400 S HA 0.546 5.016 4.470 0.000 0.000 0.261 400 S C -0.607 174.035 174.600 0.071 0.000 1.314 400 S CA -0.320 57.974 58.200 0.158 0.000 0.992 400 S CB 1.733 64.965 63.200 0.053 0.000 0.935 400 S HN 0.000 nan 8.310 nan 0.000 0.564 401 P HA -0.101 nan 4.420 nan 0.000 0.216 401 P C 1.597 178.875 177.300 -0.037 0.000 1.150 401 P CA 2.059 65.142 63.100 -0.028 0.000 0.843 401 P CB -0.298 31.361 31.700 -0.068 0.000 0.787 402 A N -0.951 121.825 122.820 -0.072 0.000 1.858 402 A HA -0.275 4.045 4.320 0.000 0.000 0.216 402 A C 2.330 179.936 177.584 0.037 0.000 1.190 402 A CA 1.832 53.844 52.037 -0.042 0.000 0.617 402 A CB -1.950 17.005 19.000 -0.075 0.000 0.827 402 A HN 0.260 nan 8.150 nan 0.000 0.443 403 H N -0.660 118.385 119.070 -0.041 0.000 2.319 403 H HA -0.105 4.451 4.556 0.000 0.000 0.299 403 H C 2.360 177.684 175.328 -0.007 0.000 1.092 403 H CA 1.649 57.687 56.048 -0.017 0.000 1.302 403 H CB 0.028 29.792 29.762 0.002 0.000 1.373 403 H HN 0.405 nan 8.280 nan 0.000 0.497 404 R N -0.016 120.424 120.500 -0.099 0.000 2.193 404 R HA -0.031 4.310 4.340 0.000 0.000 0.229 404 R C 2.315 178.564 176.300 -0.085 0.000 1.110 404 R CA 0.852 56.855 56.100 -0.161 0.000 0.988 404 R CB 0.023 30.279 30.300 -0.074 0.000 0.871 404 R HN 0.314 nan 8.270 nan 0.000 0.458 405 A N -0.633 122.165 122.820 -0.036 0.000 2.169 405 A HA 0.218 4.539 4.320 0.000 0.000 0.212 405 A C 1.460 179.038 177.584 -0.010 0.000 1.153 405 A CA 0.911 52.944 52.037 -0.006 0.000 0.756 405 A CB 0.062 19.062 19.000 0.000 0.000 0.813 405 A HN 0.421 nan 8.150 nan 0.000 0.471 406 G N -1.606 107.182 108.800 -0.019 0.000 2.179 406 G HA2 -0.163 3.798 3.960 0.000 0.000 0.220 406 G HA3 -0.163 3.798 3.960 0.000 0.000 0.220 406 G C 0.089 174.997 174.900 0.014 0.000 0.990 406 G CA -0.002 45.096 45.100 -0.003 0.000 0.646 406 G HN 0.361 nan 8.290 nan 0.000 0.517 407 L N 0.985 122.215 121.223 0.013 0.000 2.456 407 L HA 0.588 4.928 4.340 0.000 0.000 0.272 407 L C 1.058 177.944 176.870 0.026 0.000 1.189 407 L CA -0.073 54.767 54.840 0.001 0.000 0.846 407 L CB 0.503 42.549 42.059 -0.022 0.000 1.111 407 L HN 0.235 nan 8.230 nan 0.000 0.475 408 R N 2.294 122.792 120.500 -0.003 0.000 2.740 408 R HA 0.459 4.799 4.340 0.000 0.000 0.273 408 R C -2.755 173.527 176.300 -0.031 0.000 0.998 408 R CA -2.241 53.854 56.100 -0.009 0.000 0.900 408 R CB 1.185 31.484 30.300 -0.001 0.000 1.223 408 R HN 0.253 nan 8.270 nan 0.000 0.466 409 P HA -0.017 nan 4.420 nan 0.000 0.266 409 P C 0.709 177.996 177.300 -0.022 0.000 1.195 409 P CA 1.173 64.242 63.100 -0.051 0.000 0.768 409 P CB 0.495 32.140 31.700 -0.092 0.000 0.838 410 G N 1.547 110.353 108.800 0.010 0.000 2.234 410 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 410 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 410 G C -0.092 174.784 174.900 -0.040 0.000 0.997 410 G CA -0.279 44.827 45.100 0.009 0.000 0.623 410 G HN 0.514 nan 8.290 nan 0.000 0.514 411 D N 0.483 120.858 120.400 -0.041 0.000 2.382 411 D HA 0.472 5.112 4.640 0.000 0.000 0.245 411 D C 0.358 176.622 176.300 -0.060 0.000 1.120 411 D CA 0.147 54.108 54.000 -0.064 0.000 0.890 411 D CB 1.823 42.590 40.800 -0.054 0.000 1.201 411 D HN 0.192 nan 8.370 nan 0.000 0.433 412 V N 3.760 123.618 119.914 -0.094 0.000 2.334 412 V HA 0.264 4.384 4.120 0.000 0.000 0.281 412 V C 0.537 176.586 176.094 -0.075 0.000 1.016 412 V CA -0.749 61.504 62.300 -0.078 0.000 0.832 412 V CB 0.985 32.730 31.823 -0.130 0.000 0.999 412 V HN 0.366 nan 8.190 nan 0.000 0.439 413 I N 5.576 126.119 120.570 -0.046 0.000 2.533 413 I HA 0.113 4.284 4.170 0.000 0.000 0.284 413 I C 0.940 177.044 176.117 -0.023 0.000 1.109 413 I CA 0.372 61.648 61.300 -0.039 0.000 1.412 413 I CB 0.788 38.770 38.000 -0.029 0.000 1.396 413 I HN 0.589 nan 8.210 nan 0.000 0.543 414 L N 5.930 127.142 121.223 -0.018 0.000 2.500 414 L HA 0.483 4.823 4.340 0.000 0.000 0.219 414 L C 0.738 177.688 176.870 0.133 0.000 1.057 414 L CA 0.151 55.015 54.840 0.041 0.000 0.854 414 L CB 0.101 42.147 42.059 -0.022 0.000 1.078 414 L HN 0.745 nan 8.230 nan 0.000 0.480 415 A N -0.005 122.844 122.820 0.047 0.000 2.599 415 A HA 0.775 5.095 4.320 0.000 0.000 0.290 415 A C -1.540 176.039 177.584 -0.008 0.000 1.101 415 A CA -0.358 51.697 52.037 0.031 0.000 0.674 415 A CB 1.627 20.644 19.000 0.030 0.000 1.277 415 A HN -0.004 nan 8.150 nan 0.000 0.419 416 I N 1.291 121.856 120.570 -0.008 0.000 2.534 416 I HA 0.520 4.690 4.170 0.000 0.000 0.286 416 I C 0.905 177.016 176.117 -0.009 0.000 1.094 416 I CA 0.280 61.568 61.300 -0.021 0.000 1.055 416 I CB 1.480 39.470 38.000 -0.016 0.000 1.225 416 I HN 1.486 nan 8.210 nan 0.000 0.435 417 G N 5.651 114.444 108.800 -0.011 0.000 2.614 417 G HA2 -0.268 3.692 3.960 0.000 0.000 0.303 417 G HA3 -0.268 3.692 3.960 0.000 0.000 0.303 417 G C 0.696 175.599 174.900 0.005 0.000 1.270 417 G CA 0.355 45.459 45.100 0.007 0.000 0.988 417 G HN 0.634 nan 8.290 nan 0.000 0.551 418 E N 1.097 121.303 120.200 0.009 0.000 2.358 418 E HA 0.023 4.374 4.350 0.000 0.000 0.195 418 E C 1.289 177.891 176.600 0.003 0.000 1.010 418 E CA 0.590 56.995 56.400 0.007 0.000 0.856 418 E CB 0.063 29.768 29.700 0.009 0.000 0.795 418 E HN 0.505 nan 8.360 nan 0.000 0.504 419 Q N 0.697 120.498 119.800 0.002 0.000 2.274 419 Q HA 0.210 4.550 4.340 0.000 0.000 0.256 419 Q C -0.103 175.895 176.000 -0.002 0.000 0.927 419 Q CA -0.469 55.332 55.803 -0.003 0.000 0.939 419 Q CB 1.332 30.070 28.738 -0.000 0.000 1.201 419 Q HN 0.055 nan 8.270 nan 0.000 0.426 420 M N 1.975 121.564 119.600 -0.018 0.000 2.250 420 M HA -0.005 4.475 4.480 0.000 0.000 0.337 420 M C -0.713 175.577 176.300 -0.017 0.000 1.161 420 M CA 0.446 55.728 55.300 -0.030 0.000 1.088 420 M CB 0.510 33.033 32.600 -0.129 0.000 1.639 420 M HN 0.248 nan 8.290 nan 0.000 0.447 421 V N 5.679 125.617 119.914 0.040 0.000 2.398 421 V HA 0.261 4.382 4.120 0.000 0.000 0.286 421 V C 0.454 176.610 176.094 0.103 0.000 1.026 421 V CA -0.547 61.789 62.300 0.060 0.000 0.868 421 V CB 1.533 33.397 31.823 0.069 0.000 0.982 421 V HN 0.844 nan 8.190 nan 0.000 0.443 422 Q N 2.918 122.749 119.800 0.051 0.000 2.402 422 Q HA 0.208 4.548 4.340 0.000 0.000 0.231 422 Q C 0.158 176.200 176.000 0.069 0.000 0.888 422 Q CA 0.414 56.251 55.803 0.057 0.000 0.938 422 Q CB 0.824 29.563 28.738 0.002 0.000 1.086 422 Q HN 0.990 nan 8.270 nan 0.000 0.543 423 N N -2.368 116.367 118.700 0.059 0.000 2.825 423 N HA 0.411 5.152 4.740 0.000 0.000 0.253 423 N C 0.136 175.688 175.510 0.070 0.000 1.426 423 N CA 0.065 53.152 53.050 0.061 0.000 0.851 423 N CB 0.208 38.728 38.487 0.056 0.000 1.470 423 N HN -0.158 nan 8.380 nan 0.000 0.517 424 A N -0.071 122.800 122.820 0.086 0.000 1.948 424 A HA -0.206 4.114 4.320 0.000 0.000 0.220 424 A C 1.746 179.468 177.584 0.228 0.000 1.177 424 A CA 1.898 54.003 52.037 0.114 0.000 0.636 424 A CB -1.046 18.054 19.000 0.167 0.000 0.815 424 A HN 0.832 nan 8.150 nan 0.000 0.449 425 E N -0.318 120.017 120.200 0.224 0.000 2.110 425 E HA -0.197 4.154 4.350 0.000 0.000 0.193 425 E C 1.282 177.982 176.600 0.167 0.000 0.988 425 E CA 1.152 57.689 56.400 0.227 0.000 0.804 425 E CB -0.083 29.679 29.700 0.104 0.000 0.745 425 E HN 0.582 nan 8.360 nan 0.000 0.458 426 D N -0.212 120.248 120.400 0.101 0.000 2.144 426 D HA -0.138 4.502 4.640 0.000 0.000 0.199 426 D C 1.991 178.325 176.300 0.057 0.000 0.984 426 D CA 0.785 54.824 54.000 0.065 0.000 0.834 426 D CB -0.120 40.705 40.800 0.041 0.000 0.955 426 D HN 0.103 nan 8.370 nan 0.000 0.465 427 V N 0.440 120.378 119.914 0.040 0.000 2.307 427 V HA -0.246 3.874 4.120 0.000 0.000 0.245 427 V C 2.105 178.190 176.094 -0.016 0.000 1.045 427 V CA 1.280 63.565 62.300 -0.025 0.000 1.024 427 V CB -0.797 30.963 31.823 -0.103 0.000 0.651 427 V HN 0.148 nan 8.190 nan 0.000 0.449 428 Y N 0.669 120.977 120.300 0.014 0.000 2.114 428 Y HA -0.333 4.218 4.550 0.001 0.000 0.282 428 Y C 2.714 178.624 175.900 0.017 0.000 1.165 428 Y CA 2.218 60.329 58.100 0.018 0.000 1.148 428 Y CB -0.244 38.229 38.460 0.020 0.000 0.972 428 Y HN 0.265 nan 8.280 nan 0.000 0.504 429 E N 0.179 120.486 120.200 0.178 0.000 2.118 429 E HA -0.210 4.140 4.350 0.000 0.000 0.195 429 E C 2.134 178.775 176.600 0.068 0.000 0.992 429 E CA 1.315 57.775 56.400 0.101 0.000 0.804 429 E CB -0.330 29.415 29.700 0.074 0.000 0.741 429 E HN 0.387 nan 8.360 nan 0.000 0.458 430 A N -0.193 122.658 122.820 0.052 0.000 1.897 430 A HA -0.084 4.236 4.320 0.000 0.000 0.215 430 A C 2.448 180.049 177.584 0.027 0.000 1.181 430 A CA 1.392 53.446 52.037 0.029 0.000 0.620 430 A CB -0.641 18.366 19.000 0.012 0.000 0.821 430 A HN 0.188 nan 8.150 nan 0.000 0.443 431 V N -0.048 119.880 119.914 0.024 0.000 2.490 431 V HA -0.210 3.910 4.120 0.000 0.000 0.250 431 V C 2.577 178.703 176.094 0.053 0.000 1.061 431 V CA 2.178 64.492 62.300 0.024 0.000 1.064 431 V CB -0.787 31.038 31.823 0.003 0.000 0.670 431 V HN 0.583 nan 8.190 nan 0.000 0.461 432 R N 0.100 120.643 120.500 0.070 0.000 2.161 432 R HA -0.083 4.257 4.340 0.000 0.000 0.213 432 R C 2.195 178.525 176.300 0.049 0.000 1.055 432 R CA 1.633 57.775 56.100 0.070 0.000 0.996 432 R CB 0.029 30.377 30.300 0.080 0.000 0.901 432 R HN 0.710 nan 8.270 nan 0.000 0.456 433 T N -3.292 111.287 114.554 0.042 0.000 2.990 433 T HA 0.186 4.536 4.350 0.000 0.000 0.250 433 T C 0.504 175.221 174.700 0.029 0.000 1.041 433 T CA -0.283 61.837 62.100 0.033 0.000 1.010 433 T CB 0.482 69.368 68.868 0.030 0.000 1.003 433 T HN 0.047 nan 8.240 nan 0.000 0.499 434 Q N 0.923 120.741 119.800 0.030 0.000 2.333 434 Q HA 0.554 4.895 4.340 0.000 0.000 0.267 434 Q C 0.304 176.322 176.000 0.030 0.000 1.012 434 Q CA -0.582 55.238 55.803 0.028 0.000 0.824 434 Q CB 2.259 31.013 28.738 0.027 0.000 1.290 434 Q HN 0.100 nan 8.270 nan 0.000 0.449 435 S N 1.489 117.207 115.700 0.029 0.000 2.368 435 S HA -0.164 4.307 4.470 0.000 0.000 0.225 435 S C 0.350 174.970 174.600 0.034 0.000 1.030 435 S CA 1.257 59.475 58.200 0.030 0.000 0.999 435 S CB 0.113 63.328 63.200 0.026 0.000 0.844 435 S HN 0.560 nan 8.310 nan 0.000 0.459 436 Q N 0.023 119.848 119.800 0.041 0.000 2.305 436 Q HA 0.495 4.835 4.340 0.000 0.000 0.271 436 Q C -2.141 173.899 176.000 0.066 0.000 1.046 436 Q CA -0.559 55.279 55.803 0.059 0.000 0.798 436 Q CB 1.207 29.988 28.738 0.072 0.000 1.286 436 Q HN 0.130 nan 8.270 nan 0.000 0.435 437 L N 2.126 123.382 121.223 0.054 0.000 2.307 437 L HA 0.580 4.920 4.340 0.000 0.000 0.282 437 L C -0.127 176.747 176.870 0.007 0.000 1.051 437 L CA -0.005 54.849 54.840 0.023 0.000 0.804 437 L CB 1.752 43.804 42.059 -0.013 0.000 1.197 437 L HN 0.730 nan 8.230 nan 0.000 0.431 438 A N 4.187 126.995 122.820 -0.020 0.000 3.016 438 A HA 0.518 4.838 4.320 0.000 0.000 0.303 438 A C -0.368 177.104 177.584 -0.187 0.000 1.507 438 A CA -0.505 51.444 52.037 -0.147 0.000 1.196 438 A CB -0.472 18.514 19.000 -0.024 0.000 1.169 438 A HN 0.409 nan 8.150 nan 0.000 0.544 439 V N 2.878 122.659 119.914 -0.221 0.000 2.387 439 V HA 0.081 4.201 4.120 0.000 0.000 0.260 439 V C 0.683 176.676 176.094 -0.169 0.000 1.054 439 V CA -0.140 62.068 62.300 -0.154 0.000 0.967 439 V CB 0.328 32.075 31.823 -0.126 0.000 1.036 439 V HN 0.843 nan 8.190 nan 0.000 0.481 440 Q N 4.460 124.189 119.800 -0.119 0.000 2.296 440 Q HA 0.530 4.870 4.340 0.000 0.000 0.262 440 Q C -0.493 175.459 176.000 -0.080 0.000 0.981 440 Q CA -0.166 55.579 55.803 -0.097 0.000 0.905 440 Q CB 1.197 29.899 28.738 -0.058 0.000 1.186 440 Q HN 0.882 nan 8.270 nan 0.000 0.399 441 I N -0.141 120.377 120.570 -0.086 0.000 3.145 441 I HA 0.694 4.864 4.170 0.000 0.000 0.313 441 I C -1.047 175.017 176.117 -0.089 0.000 1.122 441 I CA -1.361 59.889 61.300 -0.084 0.000 0.987 441 I CB 2.129 40.080 38.000 -0.083 0.000 1.236 441 I HN 0.303 nan 8.210 nan 0.000 0.453 442 R N 2.137 122.573 120.500 -0.107 0.000 2.439 442 R HA 0.525 4.865 4.340 0.000 0.000 0.310 442 R C -1.122 175.100 176.300 -0.131 0.000 0.955 442 R CA -0.590 55.438 56.100 -0.120 0.000 0.853 442 R CB 1.244 31.455 30.300 -0.149 0.000 1.171 442 R HN 0.794 nan 8.270 nan 0.000 0.449 443 R N 3.902 124.337 120.500 -0.107 0.000 2.335 443 R HA 0.402 4.742 4.340 0.000 0.000 0.302 443 R C 0.020 176.261 176.300 -0.099 0.000 1.147 443 R CA 0.569 56.609 56.100 -0.100 0.000 1.111 443 R CB 0.494 30.752 30.300 -0.070 0.000 1.122 443 R HN 0.939 nan 8.270 nan 0.000 0.557 444 G N 2.979 111.702 108.800 -0.129 0.000 2.543 444 G HA2 -0.415 3.545 3.960 0.000 0.000 0.286 444 G HA3 -0.415 3.545 3.960 0.000 0.000 0.286 444 G C 0.507 175.345 174.900 -0.104 0.000 1.153 444 G CA 0.383 45.416 45.100 -0.113 0.000 0.968 444 G HN 0.537 nan 8.290 nan 0.000 0.544 445 R N 2.224 122.681 120.500 -0.072 0.000 2.200 445 R HA 0.220 4.560 4.340 0.000 0.000 0.208 445 R C 1.469 177.736 176.300 -0.056 0.000 1.033 445 R CA 1.562 57.626 56.100 -0.060 0.000 1.000 445 R CB -0.182 30.093 30.300 -0.042 0.000 0.906 445 R HN 0.797 nan 8.270 nan 0.000 0.462 446 E N -0.142 120.025 120.200 -0.056 0.000 2.301 446 E HA 0.162 4.512 4.350 0.000 0.000 0.275 446 E C -0.932 175.634 176.600 -0.056 0.000 1.030 446 E CA -0.343 56.028 56.400 -0.048 0.000 0.852 446 E CB 1.403 31.079 29.700 -0.039 0.000 1.060 446 E HN -0.143 nan 8.360 nan 0.000 0.401 447 T N 3.459 117.984 114.554 -0.048 0.000 2.855 447 T HA 0.583 4.933 4.350 0.000 0.000 0.281 447 T C -0.897 173.776 174.700 -0.045 0.000 1.007 447 T CA -0.599 61.471 62.100 -0.052 0.000 1.009 447 T CB 0.992 69.834 68.868 -0.045 0.000 0.983 447 T HN 0.439 nan 8.240 nan 0.000 0.455 448 L N 1.922 123.112 121.223 -0.055 0.000 2.612 448 L HA 0.557 4.897 4.340 0.000 0.000 0.256 448 L C -1.061 175.756 176.870 -0.089 0.000 0.949 448 L CA -0.207 54.598 54.840 -0.058 0.000 0.867 448 L CB 2.618 44.645 42.059 -0.054 0.000 1.417 448 L HN 0.669 nan 8.230 nan 0.000 0.414 449 T N 4.332 118.820 114.554 -0.110 0.000 2.812 449 T HA 0.753 5.103 4.350 0.000 0.000 0.282 449 T C -0.761 173.740 174.700 -0.332 0.000 0.990 449 T CA -0.355 61.609 62.100 -0.225 0.000 0.960 449 T CB 0.927 69.662 68.868 -0.222 0.000 0.948 449 T HN 0.374 nan 8.240 nan 0.000 0.438 450 L N 2.555 123.533 121.223 -0.408 0.000 2.341 450 L HA 0.600 4.941 4.340 0.000 0.000 0.267 450 L C -1.258 175.303 176.870 -0.515 0.000 1.009 450 L CA -1.281 53.357 54.840 -0.338 0.000 0.819 450 L CB 1.815 43.791 42.059 -0.138 0.000 1.323 450 L HN 0.637 nan 8.230 nan 0.000 0.425 451 Y N 1.277 121.564 120.300 -0.021 0.000 2.402 451 Y HA 0.466 5.016 4.550 0.000 0.000 0.332 451 Y C -0.234 175.652 175.900 -0.023 0.000 0.960 451 Y CA -0.820 57.268 58.100 -0.019 0.000 1.228 451 Y CB 1.533 39.984 38.460 -0.016 0.000 1.120 451 Y HN 0.108 nan 8.280 nan 0.000 0.491 452 V N 2.954 122.904 119.914 0.060 0.000 2.427 452 V HA 0.384 4.504 4.120 0.000 0.000 0.286 452 V C -0.018 176.094 176.094 0.030 0.000 1.034 452 V CA -0.658 61.654 62.300 0.020 0.000 0.893 452 V CB 1.701 33.505 31.823 -0.031 0.000 0.982 452 V HN 0.716 nan 8.190 nan 0.000 0.452 453 T N 6.957 121.526 114.554 0.025 0.000 2.947 453 T HA 0.358 4.708 4.350 0.000 0.000 0.337 453 T C -2.521 172.191 174.700 0.021 0.000 1.139 453 T CA -1.112 61.005 62.100 0.028 0.000 0.992 453 T CB 1.091 69.980 68.868 0.034 0.000 1.043 453 T HN 0.437 nan 8.240 nan 0.000 0.498 454 P HA 0.147 nan 4.420 nan 0.000 0.265 454 P C 0.219 177.565 177.300 0.077 0.000 1.187 454 P CA -0.034 63.084 63.100 0.030 0.000 0.766 454 P CB 0.801 32.522 31.700 0.034 0.000 0.820 455 E N 0.754 121.041 120.200 0.145 0.000 2.330 455 E HA 0.395 4.745 4.350 0.000 0.000 0.256 455 E C -0.773 175.922 176.600 0.159 0.000 1.146 455 E CA -0.951 55.551 56.400 0.170 0.000 0.945 455 E CB 0.884 30.739 29.700 0.260 0.000 1.182 455 E HN 0.197 nan 8.360 nan 0.000 0.480 456 V N 0.333 120.308 119.914 0.102 0.000 2.325 456 V HA 0.265 4.385 4.120 0.000 0.000 0.280 456 V C 0.386 176.490 176.094 0.017 0.000 1.016 456 V CA -0.995 61.342 62.300 0.062 0.000 0.818 456 V CB 0.488 32.333 31.823 0.036 0.000 1.019 456 V HN 0.729 nan 8.190 nan 0.000 0.434 462 W N 1.993 123.258 121.300 -0.059 0.000 2.689 462 W HA 0.675 5.335 4.660 0.000 0.000 0.340 462 W C -0.512 175.946 176.519 -0.102 0.000 1.060 462 W CA -0.848 56.460 57.345 -0.062 0.000 1.218 462 W CB 1.034 30.464 29.460 -0.051 0.000 1.410 462 W HN -0.014 nan 8.180 nan 0.000 0.528 463 T N 4.228 118.864 114.554 0.136 0.000 2.769 463 T HA 0.271 4.621 4.350 0.000 0.000 0.293 463 T C 0.488 175.075 174.700 -0.189 0.000 0.931 463 T CA 0.253 62.298 62.100 -0.091 0.000 1.139 463 T CB -0.043 68.766 68.868 -0.097 0.000 0.881 463 T HN 0.038 nan 8.240 nan 0.000 0.532 464 M N 2.704 122.107 119.600 -0.328 0.000 2.762 464 M HA 0.657 5.137 4.480 0.000 0.000 0.306 464 M C -1.103 174.816 176.300 -0.635 0.000 1.223 464 M CA -0.793 54.317 55.300 -0.317 0.000 0.896 464 M CB 1.733 34.213 32.600 -0.199 0.000 1.684 464 M HN 0.424 nan 8.290 nan 0.000 0.491 465 F N -0.582 119.250 119.950 -0.197 0.000 2.561 465 F HA 0.378 4.905 4.527 0.000 0.000 0.313 465 F C -1.385 174.299 175.800 -0.193 0.000 1.126 465 F CA -0.511 57.410 58.000 -0.130 0.000 0.918 465 F CB 1.222 40.197 39.000 -0.042 0.000 1.199 465 F HN 0.491 nan 8.300 nan 0.000 0.444 466 W N 3.997 125.412 121.300 0.191 0.000 2.331 466 W HA 0.651 5.311 4.660 0.000 0.000 0.306 466 W C -0.573 176.017 176.519 0.117 0.000 1.162 466 W CA -0.625 56.795 57.345 0.125 0.000 1.232 466 W CB 1.293 30.806 29.460 0.089 0.000 1.235 466 W HN 0.292 nan 8.180 nan 0.000 0.479 467 V N 0.000 120.137 119.914 0.371 0.000 2.409 467 V HA 0.000 4.120 4.120 0.000 0.000 0.244 467 V CA 0.000 62.440 62.300 0.233 0.000 1.235 467 V CB 0.000 31.907 31.823 0.139 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556