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 3ep0_1_A DATA FIRST_RESID 17 DATA SEQUENCE VQKLSSLVLP AEVIIAQSSI PGEGLGIFSK TWIKAGTEMG PFTGRVIAPX DATA SEQUENCE XXXXXXXXXL MWEVFNEDGT VRYFIDAXXX XXXSWMTYIK CARNEQEQNL DATA SEQUENCE EVVQIGTSIF YKAIEMIPPD QELLVWYGN 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.111 176.094 0.029 0.000 1.182 17 V CA 0.000 62.310 62.300 0.017 0.000 1.235 17 V CB 0.000 31.826 31.823 0.006 0.000 1.184 18 Q N 3.735 123.562 119.800 0.045 0.000 2.349 18 Q HA 0.372 4.713 4.340 0.001 0.000 0.287 18 Q C -0.791 175.255 176.000 0.076 0.000 1.044 18 Q CA 0.361 56.200 55.803 0.059 0.000 0.918 18 Q CB 0.950 29.730 28.738 0.071 0.000 1.242 18 Q HN 0.661 nan 8.270 nan 0.000 0.405 19 K N 3.563 124.015 120.400 0.086 0.000 2.502 19 K HA 0.443 4.763 4.320 0.001 0.000 0.254 19 K C -0.739 175.949 176.600 0.148 0.000 0.947 19 K CA -0.420 55.940 56.287 0.122 0.000 0.834 19 K CB 1.196 33.757 32.500 0.103 0.000 1.112 19 K HN 0.494 nan 8.250 nan 0.000 0.427 20 L N 1.517 122.863 121.223 0.205 0.000 2.282 20 L HA 0.316 4.657 4.340 0.001 0.000 0.288 20 L C 0.711 177.769 176.870 0.314 0.000 1.033 20 L CA -0.703 54.279 54.840 0.236 0.000 0.807 20 L CB 1.653 43.879 42.059 0.279 0.000 1.209 20 L HN 0.519 nan 8.230 nan 0.000 0.423 21 S N 0.695 116.557 115.700 0.271 0.000 2.584 21 S HA 0.111 4.581 4.470 0.001 0.000 0.273 21 S C 1.201 176.065 174.600 0.440 0.000 1.311 21 S CA -0.376 57.984 58.200 0.266 0.000 1.034 21 S CB 1.166 64.473 63.200 0.178 0.000 0.939 21 S HN 0.741 nan 8.310 nan 0.000 0.513 22 S N 3.562 119.392 115.700 0.218 0.000 2.561 22 S HA -0.054 4.416 4.470 0.001 0.000 0.225 22 S C 1.829 176.533 174.600 0.173 0.000 0.977 22 S CA 0.520 58.748 58.200 0.045 0.000 0.926 22 S CB -0.361 62.673 63.200 -0.277 0.000 0.769 22 S HN 0.603 nan 8.310 nan 0.000 0.533 23 L N 1.623 122.974 121.223 0.214 0.000 2.005 23 L HA 0.259 4.599 4.340 0.001 0.000 0.207 23 L C 0.991 177.998 176.870 0.228 0.000 1.072 23 L CA 1.437 56.369 54.840 0.155 0.000 0.744 23 L CB -0.436 41.683 42.059 0.099 0.000 0.895 23 L HN 0.754 nan 8.230 nan 0.000 0.433 24 V N -2.401 117.653 119.914 0.233 0.000 2.823 24 V HA 0.584 4.705 4.120 0.001 0.000 0.312 24 V C -0.216 175.825 176.094 -0.088 0.000 1.072 24 V CA -1.375 60.993 62.300 0.114 0.000 0.937 24 V CB 1.599 33.442 31.823 0.033 0.000 1.013 24 V HN 0.304 nan 8.190 nan 0.000 0.430 25 L N 5.558 126.636 121.223 -0.242 0.000 2.477 25 L HA 0.479 4.820 4.340 0.001 0.000 0.272 25 L C -2.136 174.397 176.870 -0.561 0.000 1.157 25 L CA -0.436 54.000 54.840 -0.673 0.000 0.889 25 L CB 0.101 41.943 42.059 -0.361 0.000 1.158 25 L HN 0.634 nan 8.230 nan 0.000 0.473 26 P HA 0.104 nan 4.420 nan 0.000 0.269 26 P C 0.084 177.209 177.300 -0.291 0.000 1.209 26 P CA 0.031 62.878 63.100 -0.422 0.000 0.776 26 P CB 0.887 32.320 31.700 -0.446 0.000 0.876 27 A N 2.664 125.384 122.820 -0.167 0.000 2.024 27 A HA -0.219 4.102 4.320 0.001 0.000 0.220 27 A C 1.716 179.244 177.584 -0.094 0.000 1.164 27 A CA 1.603 53.574 52.037 -0.110 0.000 0.643 27 A CB -0.988 17.973 19.000 -0.065 0.000 0.806 27 A HN 0.573 nan 8.150 nan 0.000 0.451 28 E N -0.778 119.366 120.200 -0.094 0.000 2.409 28 E HA 0.051 4.401 4.350 0.001 0.000 0.198 28 E C 0.591 177.152 176.600 -0.066 0.000 1.024 28 E CA 0.891 57.258 56.400 -0.054 0.000 0.861 28 E CB -0.204 29.482 29.700 -0.023 0.000 0.788 28 E HN 0.661 nan 8.360 nan 0.000 0.521 29 V N -1.472 118.364 119.914 -0.130 0.000 3.040 29 V HA 0.666 4.787 4.120 0.001 0.000 0.312 29 V C -0.426 175.614 176.094 -0.090 0.000 1.115 29 V CA -1.448 60.798 62.300 -0.090 0.000 0.998 29 V CB 1.833 33.589 31.823 -0.112 0.000 1.042 29 V HN 0.053 nan 8.190 nan 0.000 0.433 30 I N -0.041 120.526 120.570 -0.004 0.000 3.206 30 I HA 0.773 4.943 4.170 0.001 0.000 0.313 30 I C -0.760 175.397 176.117 0.067 0.000 1.103 30 I CA -1.195 60.100 61.300 -0.007 0.000 0.985 30 I CB 2.094 40.084 38.000 -0.017 0.000 1.240 30 I HN 0.606 nan 8.210 nan 0.000 0.464 31 I N 2.332 122.912 120.570 0.015 0.000 2.378 31 I HA 0.826 4.996 4.170 0.001 0.000 0.291 31 I C 0.100 176.242 176.117 0.042 0.000 0.992 31 I CA -0.299 61.035 61.300 0.057 0.000 1.154 31 I CB 1.394 39.331 38.000 -0.105 0.000 1.315 31 I HN 0.955 nan 8.210 nan 0.000 0.448 32 A N 4.637 127.523 122.820 0.110 0.000 2.535 32 A HA 0.653 4.974 4.320 0.001 0.000 0.296 32 A C -1.085 176.537 177.584 0.064 0.000 1.248 32 A CA -0.602 51.401 52.037 -0.056 0.000 0.686 32 A CB 1.013 19.791 19.000 -0.371 0.000 1.315 32 A HN 0.506 nan 8.150 nan 0.000 0.460 33 Q N 0.807 120.594 119.800 -0.022 0.000 2.289 33 Q HA 0.391 4.732 4.340 0.001 0.000 0.273 33 Q C 0.264 176.408 176.000 0.239 0.000 1.029 33 Q CA 0.652 56.505 55.803 0.084 0.000 0.896 33 Q CB 0.599 29.352 28.738 0.024 0.000 1.182 33 Q HN 0.790 nan 8.270 nan 0.000 0.385 34 S N 2.412 118.286 115.700 0.291 0.000 2.537 34 S HA 0.012 4.483 4.470 0.001 0.000 0.286 34 S C 0.955 175.703 174.600 0.247 0.000 1.299 34 S CA 0.273 58.663 58.200 0.316 0.000 1.067 34 S CB 0.224 63.532 63.200 0.180 0.000 0.864 34 S HN 0.803 nan 8.310 nan 0.000 0.494 35 S N 3.138 119.007 115.700 0.281 0.000 2.595 35 S HA 0.067 4.537 4.470 0.001 0.000 0.235 35 S C 0.725 175.374 174.600 0.083 0.000 0.974 35 S CA 0.557 58.860 58.200 0.172 0.000 0.942 35 S CB -1.111 62.188 63.200 0.165 0.000 0.766 35 S HN 1.015 nan 8.310 nan 0.000 0.536 36 I N 0.866 121.477 120.570 0.068 0.000 2.354 36 I HA 0.661 4.831 4.170 0.001 0.000 0.292 36 I C -0.781 175.356 176.117 0.034 0.000 0.989 36 I CA -2.708 58.612 61.300 0.034 0.000 1.188 36 I CB 0.101 nan 38.000 nan 0.000 1.342 36 I HN 0.016 nan 8.210 nan 0.000 0.457 37 P HA -0.254 nan 4.420 nan 0.000 0.224 37 P C 1.810 179.121 177.300 0.019 0.000 1.153 37 P CA 2.616 65.726 63.100 0.017 0.000 0.947 37 P CB 0.070 31.773 31.700 0.006 0.000 0.790 38 G N -1.349 107.460 108.800 0.015 0.000 2.404 38 G HA2 -0.085 3.876 3.960 0.001 0.000 0.213 38 G HA3 -0.085 3.876 3.960 0.001 0.000 0.213 38 G C 0.229 175.143 174.900 0.023 0.000 1.189 38 G CA 0.264 45.372 45.100 0.014 0.000 0.796 38 G HN 0.290 nan 8.290 nan 0.000 0.532 39 E N 0.139 120.358 120.200 0.031 0.000 2.331 39 E HA 0.481 4.831 4.350 0.001 0.000 0.272 39 E C 1.240 177.880 176.600 0.066 0.000 1.036 39 E CA 0.266 56.692 56.400 0.042 0.000 0.864 39 E CB 1.452 31.179 29.700 0.045 0.000 1.035 39 E HN 0.094 nan 8.360 nan 0.000 0.408 40 G N 2.665 111.509 108.800 0.072 0.000 2.499 40 G HA2 -0.035 3.925 3.960 0.001 0.000 0.213 40 G HA3 -0.035 3.925 3.960 0.001 0.000 0.213 40 G C 0.256 175.236 174.900 0.133 0.000 1.230 40 G CA 0.083 45.236 45.100 0.089 0.000 0.813 40 G HN 0.337 nan 8.290 nan 0.000 0.542 41 L N 0.331 121.658 121.223 0.175 0.000 2.439 41 L HA 0.664 5.004 4.340 0.001 0.000 0.259 41 L C 0.653 177.700 176.870 0.295 0.000 1.129 41 L CA -0.245 54.746 54.840 0.253 0.000 0.803 41 L CB 1.557 43.821 42.059 0.340 0.000 1.161 41 L HN 0.355 nan 8.230 nan 0.000 0.462 42 G N 0.789 109.803 108.800 0.357 0.000 2.684 42 G HA2 0.549 4.509 3.960 0.001 0.000 0.290 42 G HA3 0.549 4.509 3.960 0.001 0.000 0.290 42 G C -1.490 173.627 174.900 0.362 0.000 1.425 42 G CA -0.573 44.721 45.100 0.323 0.000 0.822 42 G HN 0.242 nan 8.290 nan 0.000 0.482 43 I N 0.614 121.312 120.570 0.214 0.000 2.353 43 I HA 0.454 4.624 4.170 0.001 0.000 0.293 43 I C -0.905 175.227 176.117 0.025 0.000 0.992 43 I CA -0.287 61.151 61.300 0.231 0.000 1.268 43 I CB 1.105 39.288 38.000 0.306 0.000 1.387 43 I HN 0.255 nan 8.210 nan 0.000 0.478 44 F N 3.249 123.238 119.950 0.064 0.000 2.520 44 F HA 0.265 4.792 4.527 0.000 0.000 0.322 44 F C 0.808 176.607 175.800 -0.002 0.000 1.103 44 F CA -0.750 57.264 58.000 0.023 0.000 0.926 44 F CB 1.953 40.953 39.000 0.001 0.000 1.154 44 F HN 0.447 nan 8.300 nan 0.000 0.453 45 S N 1.330 117.092 115.700 0.104 0.000 2.560 45 S HA 0.115 4.586 4.470 0.001 0.000 0.284 45 S C 0.517 175.136 174.600 0.032 0.000 1.327 45 S CA -0.511 57.709 58.200 0.033 0.000 1.055 45 S CB 1.608 64.781 63.200 -0.043 0.000 0.868 45 S HN 0.790 nan 8.310 nan 0.000 0.506 46 K N 1.322 121.722 120.400 -0.001 0.000 2.399 46 K HA 0.176 4.497 4.320 0.001 0.000 0.196 46 K C 0.785 177.373 176.600 -0.020 0.000 1.117 46 K CA 0.912 57.192 56.287 -0.011 0.000 0.965 46 K CB 0.283 32.773 32.500 -0.017 0.000 0.983 46 K HN 0.919 nan 8.250 nan 0.000 0.531 47 T N -3.328 111.221 114.554 -0.009 0.000 2.807 47 T HA 0.425 4.775 4.350 0.001 0.000 0.277 47 T C -0.728 173.977 174.700 0.009 0.000 1.006 47 T CA -0.882 61.238 62.100 0.034 0.000 1.006 47 T CB 0.233 69.150 68.868 0.081 0.000 1.274 47 T HN 0.138 nan 8.240 nan 0.000 0.569 48 W N 0.571 121.884 121.300 0.023 0.000 2.251 48 W HA 0.466 5.126 4.660 -0.001 0.000 0.327 48 W C -0.054 176.482 176.519 0.028 0.000 1.361 48 W CA -0.465 56.895 57.345 0.026 0.000 1.234 48 W CB 0.106 29.579 29.460 0.021 0.000 1.212 48 W HN 0.433 nan 8.180 nan 0.000 0.557 49 I N 4.452 125.167 120.570 0.242 0.000 2.330 49 I HA 0.256 4.426 4.170 0.001 0.000 0.289 49 I C 0.674 176.923 176.117 0.219 0.000 1.001 49 I CA -0.889 60.521 61.300 0.184 0.000 1.193 49 I CB 0.290 38.359 38.000 0.115 0.000 1.345 49 I HN 0.394 nan 8.210 nan 0.000 0.461 50 K N 4.727 125.234 120.400 0.178 0.000 2.319 50 K HA 0.640 4.960 4.320 0.001 0.000 0.265 50 K C 0.459 177.129 176.600 0.116 0.000 1.000 50 K CA -0.002 56.371 56.287 0.142 0.000 0.943 50 K CB 0.326 32.880 32.500 0.090 0.000 0.950 50 K HN 0.790 nan 8.250 nan 0.000 0.485 51 A N 0.285 123.164 122.820 0.099 0.000 2.540 51 A HA 0.480 4.800 4.320 0.001 0.000 0.239 51 A C 1.821 179.441 177.584 0.059 0.000 1.061 51 A CA 1.103 53.185 52.037 0.076 0.000 0.758 51 A CB -0.867 18.168 19.000 0.059 0.000 0.991 51 A HN 2.501 nan 8.150 nan 0.000 0.502 52 G N 1.804 110.638 108.800 0.055 0.000 2.199 52 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 52 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 52 G C 0.534 175.468 174.900 0.056 0.000 0.982 52 G CA 0.508 45.635 45.100 0.044 0.000 0.632 52 G HN 1.275 nan 8.290 nan 0.000 0.529 53 T N 1.809 116.411 114.554 0.079 0.000 2.908 53 T HA 0.401 4.751 4.350 0.001 0.000 0.301 53 T C 0.243 175.016 174.700 0.123 0.000 1.019 53 T CA 0.745 62.904 62.100 0.099 0.000 1.152 53 T CB 0.894 69.833 68.868 0.118 0.000 0.966 53 T HN 0.463 nan 8.240 nan 0.000 0.540 54 E N 2.762 123.041 120.200 0.132 0.000 2.183 54 E HA 0.491 4.842 4.350 0.001 0.000 0.271 54 E C -0.573 176.196 176.600 0.282 0.000 0.919 54 E CA -0.572 55.938 56.400 0.182 0.000 0.781 54 E CB 1.535 31.286 29.700 0.084 0.000 1.140 54 E HN 0.528 nan 8.360 nan 0.000 0.402 55 M N 1.815 121.615 119.600 0.333 0.000 2.326 55 M HA 0.715 5.196 4.480 0.001 0.000 0.306 55 M C 0.052 176.416 176.300 0.108 0.000 1.054 55 M CA -0.577 54.892 55.300 0.282 0.000 0.922 55 M CB 2.294 35.063 32.600 0.282 0.000 1.632 55 M HN 0.740 nan 8.290 nan 0.000 0.436 56 G N 2.414 111.202 108.800 -0.020 0.000 2.350 56 G HA2 0.216 4.177 3.960 0.001 0.000 0.276 56 G HA3 0.216 4.177 3.960 0.001 0.000 0.276 56 G C -3.493 171.148 174.900 -0.432 0.000 1.313 56 G CA -0.935 43.847 45.100 -0.529 0.000 0.903 56 G HN 0.425 nan 8.290 nan 0.000 0.490 57 P HA 0.344 nan 4.420 nan 0.000 0.271 57 P C -0.720 176.253 177.300 -0.545 0.000 1.216 57 P CA -0.050 62.430 63.100 -1.033 0.000 0.776 57 P CB 0.668 32.043 31.700 -0.542 0.000 0.881 58 F N 3.025 122.596 119.950 -0.632 0.000 2.506 58 F HA 0.158 4.685 4.527 0.000 0.000 0.371 58 F C 0.176 175.836 175.800 -0.233 0.000 1.078 58 F CA 0.873 58.615 58.000 -0.429 0.000 1.195 58 F CB 0.278 39.041 39.000 -0.395 0.000 1.099 58 F HN 0.173 nan 8.300 nan 0.000 0.548 59 T N 4.308 118.503 114.554 -0.598 0.000 2.918 59 T HA 0.847 5.198 4.350 0.001 0.000 0.286 59 T C 0.055 174.520 174.700 -0.393 0.000 1.026 59 T CA -0.253 61.639 62.100 -0.347 0.000 1.031 59 T CB 1.588 70.301 68.868 -0.257 0.000 1.046 59 T HN 0.964 nan 8.240 nan 0.000 0.479 60 G N -0.119 108.585 108.800 -0.159 0.000 2.341 60 G HA2 0.566 4.526 3.960 0.001 0.000 0.299 60 G HA3 0.566 4.526 3.960 0.001 0.000 0.299 60 G C -1.206 173.676 174.900 -0.031 0.000 1.274 60 G CA -0.608 44.433 45.100 -0.097 0.000 0.853 60 G HN 0.793 nan 8.290 nan 0.000 0.493 61 R N -0.663 119.831 120.500 -0.010 0.000 2.390 61 R HA 0.700 5.040 4.340 0.001 0.000 0.291 61 R C 0.117 176.429 176.300 0.020 0.000 1.070 61 R CA -0.246 55.848 56.100 -0.011 0.000 1.014 61 R CB 0.801 31.092 30.300 -0.015 0.000 1.007 61 R HN 1.154 nan 8.270 nan 0.000 0.466 62 V N 4.355 124.245 119.914 -0.041 0.000 2.427 62 V HA 0.294 4.414 4.120 0.001 0.000 0.268 62 V C 0.202 176.277 176.094 -0.031 0.000 1.046 62 V CA 0.034 62.275 62.300 -0.099 0.000 0.970 62 V CB 0.525 32.115 31.823 -0.389 0.000 1.001 62 V HN 0.730 nan 8.190 nan 0.000 0.476 63 I N 4.590 125.220 120.570 0.100 0.000 2.378 63 I HA 0.562 4.732 4.170 0.001 0.000 0.291 63 I C 0.683 176.927 176.117 0.211 0.000 0.992 63 I CA -0.541 60.832 61.300 0.122 0.000 1.154 63 I CB 1.670 39.742 38.000 0.120 0.000 1.315 63 I HN 0.638 nan 8.210 nan 0.000 0.448 64 A N 8.549 131.448 122.820 0.131 0.000 2.498 64 A HA 0.429 4.749 4.320 0.001 0.000 0.239 64 A C -2.015 175.700 177.584 0.218 0.000 1.068 64 A CA -0.642 51.487 52.037 0.154 0.000 0.766 64 A CB -0.591 nan 19.000 nan 0.000 1.003 64 A HN 0.537 nan 8.150 nan 0.000 0.497 77 M N 4.308 123.639 119.600 -0.448 0.000 2.326 77 M HA 0.626 5.107 4.480 0.001 0.000 0.292 77 M C -2.104 173.866 176.300 -0.551 0.000 1.081 77 M CA -0.144 54.972 55.300 -0.307 0.000 0.919 77 M CB 1.869 34.369 32.600 -0.166 0.000 1.634 77 M HN 0.647 nan 8.290 nan 0.000 0.451 78 W N 2.345 123.742 121.300 0.162 0.000 2.785 78 W HA 0.471 5.131 4.660 0.000 0.000 0.333 78 W C -0.483 176.060 176.519 0.040 0.000 1.062 78 W CA -0.649 56.746 57.345 0.083 0.000 1.233 78 W CB 1.295 30.706 29.460 -0.082 0.000 1.413 78 W HN 0.442 nan 8.180 nan 0.000 0.489 79 E N 1.233 121.481 120.200 0.079 0.000 2.415 79 E HA 0.185 4.536 4.350 0.001 0.000 0.263 79 E C -0.493 175.755 176.600 -0.588 0.000 0.995 79 E CA 0.034 56.025 56.400 -0.682 0.000 0.915 79 E CB 0.439 29.471 29.700 -1.113 0.000 0.951 79 E HN 0.127 nan 8.360 nan 0.000 0.449 80 V N 5.074 124.565 119.914 -0.705 0.000 2.370 80 V HA 0.285 4.405 4.120 0.001 0.000 0.279 80 V C -0.412 175.270 176.094 -0.687 0.000 1.029 80 V CA -0.492 61.445 62.300 -0.604 0.000 0.870 80 V CB 0.077 31.416 31.823 -0.806 0.000 0.984 80 V HN 0.497 nan 8.190 nan 0.000 0.451 81 F N 2.818 122.609 119.950 -0.265 0.000 2.397 81 F HA 0.426 4.953 4.527 0.000 0.000 0.331 81 F C 0.923 176.621 175.800 -0.170 0.000 1.090 81 F CA -0.370 57.505 58.000 -0.208 0.000 1.065 81 F CB 0.927 39.839 39.000 -0.146 0.000 1.184 81 F HN 0.444 nan 8.300 nan 0.000 0.499 82 N N 0.899 119.642 118.700 0.072 0.000 2.354 82 N HA -0.010 4.731 4.740 0.001 0.000 0.246 82 N C 1.141 176.677 175.510 0.043 0.000 1.285 82 N CA -0.376 52.694 53.050 0.032 0.000 0.925 82 N CB 0.494 38.992 38.487 0.019 0.000 1.174 82 N HN 0.691 nan 8.380 nan 0.000 0.478 83 E N 0.512 120.721 120.200 0.015 0.000 2.130 83 E HA -0.260 4.090 4.350 0.001 0.000 0.196 83 E C 0.342 176.934 176.600 -0.013 0.000 0.998 83 E CA 1.398 57.797 56.400 -0.001 0.000 0.806 83 E CB -0.043 29.655 29.700 -0.002 0.000 0.738 83 E HN 0.644 nan 8.360 nan 0.000 0.459 84 D N -1.546 118.852 120.400 -0.004 0.000 2.336 84 D HA 0.023 4.663 4.640 0.001 0.000 0.229 84 D C 1.207 177.497 176.300 -0.017 0.000 1.061 84 D CA 0.848 54.841 54.000 -0.012 0.000 0.875 84 D CB 0.042 40.840 40.800 -0.003 0.000 0.904 84 D HN 0.284 nan 8.370 nan 0.000 0.525 85 G N 0.082 108.875 108.800 -0.012 0.000 2.179 85 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 85 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 85 G C 0.527 175.500 174.900 0.122 0.000 0.977 85 G CA 0.639 45.710 45.100 -0.047 0.000 0.641 85 G HN 0.809 nan 8.290 nan 0.000 0.533 86 T N -1.637 112.990 114.554 0.121 0.000 2.849 86 T HA 0.619 4.969 4.350 0.001 0.000 0.284 86 T C 0.480 175.245 174.700 0.108 0.000 1.004 86 T CA -0.165 62.004 62.100 0.115 0.000 1.021 86 T CB 2.257 71.148 68.868 0.039 0.000 1.013 86 T HN 0.810 nan 8.240 nan 0.000 0.527 87 V N 2.970 122.851 119.914 -0.056 0.000 2.488 87 V HA 0.285 4.405 4.120 0.001 0.000 0.277 87 V C 1.677 177.617 176.094 -0.256 0.000 1.046 87 V CA -0.397 61.697 62.300 -0.344 0.000 0.986 87 V CB 0.586 32.114 31.823 -0.492 0.000 0.989 87 V HN 0.996 nan 8.190 nan 0.000 0.475 88 R N 3.973 124.271 120.500 -0.336 0.000 2.075 88 R HA 0.119 4.460 4.340 0.001 0.000 0.220 88 R C 0.135 176.368 176.300 -0.112 0.000 1.118 88 R CA 0.920 56.895 56.100 -0.209 0.000 0.986 88 R CB 0.375 30.519 30.300 -0.261 0.000 0.884 88 R HN 0.794 nan 8.270 nan 0.000 0.439 89 Y N -4.109 116.047 120.300 -0.239 0.000 2.895 89 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 89 Y C -1.641 174.045 175.900 -0.357 0.000 1.363 89 Y CA -2.100 55.893 58.100 -0.179 0.000 1.085 89 Y CB 0.474 38.917 38.460 -0.029 0.000 1.500 89 Y HN -0.230 nan 8.280 nan 0.000 0.442 90 F N 1.537 121.644 119.950 0.262 0.000 2.480 90 F HA 0.597 5.125 4.527 0.000 0.000 0.329 90 F C -0.456 175.517 175.800 0.289 0.000 1.091 90 F CA -0.863 57.236 58.000 0.165 0.000 0.972 90 F CB 1.997 41.035 39.000 0.064 0.000 1.150 90 F HN 0.473 nan 8.300 nan 0.000 0.467 91 I N 3.028 123.859 120.570 0.436 0.000 2.304 91 I HA 0.273 4.443 4.170 0.001 0.000 0.291 91 I C -0.932 175.394 176.117 0.348 0.000 1.018 91 I CA 0.053 61.583 61.300 0.383 0.000 1.260 91 I CB 0.370 38.623 38.000 0.421 0.000 1.390 91 I HN 0.441 nan 8.210 nan 0.000 0.475 92 D N 6.960 127.493 120.400 0.223 0.000 2.381 92 D HA 0.691 5.332 4.640 0.001 0.000 0.235 92 D C -0.771 175.582 176.300 0.089 0.000 1.068 92 D CA -0.209 53.874 54.000 0.137 0.000 0.832 92 D CB 1.556 42.386 40.800 0.051 0.000 1.101 92 D HN 0.627 nan 8.370 nan 0.000 0.515 101 W N 3.505 124.891 121.300 0.143 0.000 2.341 101 W HA -0.129 4.532 4.660 0.002 0.000 0.283 101 W C 1.234 177.933 176.519 0.300 0.000 1.215 101 W CA 1.193 58.679 57.345 0.235 0.000 1.211 101 W CB -1.010 28.489 29.460 0.065 0.000 1.131 101 W HN 0.654 nan 8.180 nan 0.000 0.552 102 M N 1.657 120.855 119.600 -0.670 0.000 2.279 102 M HA -0.145 4.335 4.480 0.001 0.000 0.264 102 M C 2.264 178.593 176.300 0.048 0.000 1.062 102 M CA 2.578 57.530 55.300 -0.579 0.000 1.099 102 M CB -0.883 31.242 32.600 -0.791 0.000 1.394 102 M HN 0.078 nan 8.290 nan 0.000 0.426 103 T N -2.466 112.125 114.554 0.063 0.000 3.098 103 T HA -0.140 4.211 4.350 0.001 0.000 0.266 103 T C 1.127 175.849 174.700 0.036 0.000 1.145 103 T CA 0.901 63.063 62.100 0.103 0.000 1.092 103 T CB -0.561 68.258 68.868 -0.081 0.000 0.908 103 T HN 0.420 nan 8.240 nan 0.000 0.526 104 Y N 0.745 121.144 120.300 0.164 0.000 2.523 104 Y HA 0.445 4.995 4.550 0.001 0.000 0.279 104 Y C 1.007 177.024 175.900 0.195 0.000 1.139 104 Y CA -0.845 57.364 58.100 0.183 0.000 1.296 104 Y CB -0.058 38.530 38.460 0.213 0.000 1.045 104 Y HN 0.244 nan 8.280 nan 0.000 0.538 105 I N 2.130 122.913 120.570 0.356 0.000 2.505 105 I HA 0.006 4.176 4.170 0.001 0.000 0.287 105 I C 0.023 176.271 176.117 0.220 0.000 1.104 105 I CA -0.230 61.245 61.300 0.292 0.000 1.387 105 I CB 0.285 38.509 38.000 0.372 0.000 1.404 105 I HN -0.105 nan 8.210 nan 0.000 0.528 106 K N 4.830 125.312 120.400 0.136 0.000 2.102 106 K HA 0.347 4.667 4.320 0.001 0.000 0.244 106 K C -0.623 176.025 176.600 0.079 0.000 1.021 106 K CA -0.649 55.694 56.287 0.094 0.000 0.913 106 K CB 0.839 33.373 32.500 0.057 0.000 1.062 106 K HN 0.525 nan 8.250 nan 0.000 0.485 107 C N 1.664 121.009 119.300 0.074 0.000 2.514 107 C HA 0.402 4.863 4.460 0.001 0.000 0.392 107 C C 0.753 175.737 174.990 -0.011 0.000 1.294 107 C CA -0.959 58.116 59.018 0.095 0.000 1.957 107 C CB -0.076 27.752 27.740 0.147 0.000 2.541 107 C HN 0.695 nan 8.230 nan 0.000 0.569 108 A N 4.166 126.965 122.820 -0.035 0.000 2.492 108 A HA 0.188 4.509 4.320 0.001 0.000 0.254 108 A C 1.300 178.696 177.584 -0.312 0.000 1.091 108 A CA 0.031 51.991 52.037 -0.129 0.000 0.768 108 A CB 0.155 19.106 19.000 -0.082 0.000 1.028 108 A HN 0.994 nan 8.150 nan 0.000 0.498 109 R N 0.950 121.302 120.500 -0.246 0.000 2.189 109 R HA -0.040 4.300 4.340 0.001 0.000 0.218 109 R C -0.105 175.982 176.300 -0.355 0.000 1.074 109 R CA 1.378 57.306 56.100 -0.286 0.000 0.991 109 R CB -0.134 30.069 30.300 -0.163 0.000 0.883 109 R HN 0.996 nan 8.270 nan 0.000 0.457 110 N N -2.625 115.897 118.700 -0.296 0.000 3.116 110 N HA -0.022 4.719 4.740 0.001 0.000 0.244 110 N C -0.343 175.080 175.510 -0.144 0.000 1.485 110 N CA -0.833 52.073 53.050 -0.239 0.000 0.884 110 N CB 0.684 39.083 38.487 -0.147 0.000 1.415 110 N HN -0.208 nan 8.380 nan 0.000 0.524 111 E N -0.903 119.254 120.200 -0.072 0.000 2.204 111 E HA -0.170 4.180 4.350 0.001 0.000 0.194 111 E C 0.841 177.435 176.600 -0.010 0.000 0.989 111 E CA 1.220 57.617 56.400 -0.004 0.000 0.824 111 E CB 0.101 29.820 29.700 0.032 0.000 0.756 111 E HN 0.529 nan 8.360 nan 0.000 0.477 112 Q N 0.532 120.316 119.800 -0.026 0.000 2.084 112 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 112 Q C 1.695 177.682 176.000 -0.022 0.000 0.978 112 Q CA 1.972 57.764 55.803 -0.019 0.000 0.844 112 Q CB -0.008 28.717 28.738 -0.022 0.000 0.898 112 Q HN 0.551 nan 8.270 nan 0.000 0.426 113 E N -0.620 119.557 120.200 -0.039 0.000 2.452 113 E HA -0.017 4.333 4.350 0.001 0.000 0.197 113 E C 0.261 176.837 176.600 -0.041 0.000 1.022 113 E CA -0.199 56.175 56.400 -0.042 0.000 0.890 113 E CB 0.026 29.694 29.700 -0.054 0.000 0.918 113 E HN 0.202 nan 8.360 nan 0.000 0.496 114 Q N 1.685 121.466 119.800 -0.031 0.000 2.300 114 Q HA -0.009 4.331 4.340 0.001 0.000 0.280 114 Q C -0.170 175.828 176.000 -0.004 0.000 1.033 114 Q CA 0.664 56.461 55.803 -0.010 0.000 0.903 114 Q CB 0.432 29.188 28.738 0.030 0.000 1.195 114 Q HN 0.370 nan 8.270 nan 0.000 0.386 115 N N 3.591 122.284 118.700 -0.012 0.000 2.118 115 N HA 0.163 4.903 4.740 0.001 0.000 0.226 115 N C -0.895 174.617 175.510 0.004 0.000 1.305 115 N CA -0.053 52.997 53.050 0.000 0.000 0.890 115 N CB 0.503 38.988 38.487 -0.003 0.000 1.118 115 N HN 0.326 nan 8.380 nan 0.000 0.511 116 L N 1.184 122.391 121.223 -0.027 0.000 2.362 116 L HA 0.527 4.867 4.340 0.001 0.000 0.271 116 L C -0.621 176.169 176.870 -0.133 0.000 1.002 116 L CA -0.970 53.834 54.840 -0.058 0.000 0.818 116 L CB 2.203 44.212 42.059 -0.082 0.000 1.298 116 L HN 0.184 nan 8.230 nan 0.000 0.420 117 E N 1.781 121.907 120.200 -0.124 0.000 2.212 117 E HA 0.521 4.871 4.350 0.001 0.000 0.268 117 E C -1.109 175.335 176.600 -0.261 0.000 0.902 117 E CA -0.986 55.309 56.400 -0.175 0.000 0.779 117 E CB 2.349 32.005 29.700 -0.073 0.000 1.172 117 E HN 0.161 nan 8.360 nan 0.000 0.409 118 V N 2.814 122.461 119.914 -0.446 0.000 2.529 118 V HA 0.153 4.273 4.120 0.001 0.000 0.292 118 V C 0.300 176.295 176.094 -0.165 0.000 1.028 118 V CA -0.217 61.814 62.300 -0.448 0.000 1.074 118 V CB 0.522 31.826 31.823 -0.865 0.000 0.958 118 V HN 0.586 nan 8.190 nan 0.000 0.481 119 V N 3.211 123.100 119.914 -0.042 0.000 2.735 119 V HA 0.646 4.767 4.120 0.001 0.000 0.310 119 V C -0.624 175.521 176.094 0.084 0.000 1.061 119 V CA -0.799 61.512 62.300 0.018 0.000 0.913 119 V CB 1.804 33.641 31.823 0.023 0.000 1.005 119 V HN 0.850 nan 8.190 nan 0.000 0.428 120 Q N 3.148 122.991 119.800 0.072 0.000 2.307 120 Q HA 0.668 5.008 4.340 0.001 0.000 0.262 120 Q C -1.370 174.682 176.000 0.086 0.000 0.961 120 Q CA -0.699 55.170 55.803 0.109 0.000 0.882 120 Q CB 1.790 30.590 28.738 0.102 0.000 1.264 120 Q HN 0.895 nan 8.270 nan 0.000 0.446 121 I N 4.596 125.249 120.570 0.138 0.000 2.382 121 I HA 0.352 4.523 4.170 0.001 0.000 0.285 121 I C 0.911 177.087 176.117 0.098 0.000 1.007 121 I CA -0.225 61.110 61.300 0.058 0.000 1.142 121 I CB 1.180 39.132 38.000 -0.080 0.000 1.289 121 I HN 1.041 nan 8.210 nan 0.000 0.453 122 G N 5.390 114.224 108.800 0.056 0.000 2.620 122 G HA2 -0.377 3.583 3.960 0.001 0.000 0.315 122 G HA3 -0.377 3.583 3.960 0.001 0.000 0.315 122 G C 0.693 175.636 174.900 0.072 0.000 1.179 122 G CA 0.833 45.970 45.100 0.062 0.000 0.971 122 G HN 0.681 nan 8.290 nan 0.000 0.544 123 T N -2.134 112.478 114.554 0.096 0.000 3.182 123 T HA 0.646 4.997 4.350 0.001 0.000 0.277 123 T C 0.529 175.310 174.700 0.135 0.000 1.013 123 T CA 0.962 63.116 62.100 0.090 0.000 0.900 123 T CB 0.580 69.526 68.868 0.131 0.000 1.098 123 T HN 0.669 nan 8.240 nan 0.000 0.543 124 S N 1.775 117.578 115.700 0.172 0.000 2.578 124 S HA 0.635 5.105 4.470 0.001 0.000 0.283 124 S C -0.243 174.492 174.600 0.224 0.000 1.195 124 S CA -0.760 57.560 58.200 0.199 0.000 1.050 124 S CB 0.657 64.033 63.200 0.293 0.000 1.012 124 S HN 0.289 nan 8.310 nan 0.000 0.511 125 I N 3.193 123.825 120.570 0.103 0.000 2.336 125 I HA 0.435 4.605 4.170 0.001 0.000 0.292 125 I C -0.690 175.363 176.117 -0.108 0.000 0.991 125 I CA -0.289 61.050 61.300 0.065 0.000 1.227 125 I CB 0.438 38.455 38.000 0.029 0.000 1.366 125 I HN 0.520 nan 8.210 nan 0.000 0.466 126 F N 5.092 125.023 119.950 -0.030 0.000 2.579 126 F HA 0.510 5.037 4.527 -0.000 0.000 0.324 126 F C -0.308 175.528 175.800 0.060 0.000 1.058 126 F CA -0.783 57.197 58.000 -0.035 0.000 0.944 126 F CB 1.717 40.717 39.000 0.000 0.000 1.245 126 F HN 0.196 nan 8.300 nan 0.000 0.477 127 Y N 1.319 121.635 120.300 0.027 0.000 2.361 127 Y HA 0.507 5.058 4.550 0.001 0.000 0.332 127 Y C -0.236 175.692 175.900 0.046 0.000 1.101 127 Y CA -1.885 56.181 58.100 -0.058 0.000 1.137 127 Y CB 1.582 39.990 38.460 -0.086 0.000 1.207 127 Y HN 0.370 nan 8.280 nan 0.000 0.463 128 K N 1.543 122.041 120.400 0.162 0.000 2.443 128 K HA 0.776 5.096 4.320 0.001 0.000 0.252 128 K C -1.067 175.579 176.600 0.077 0.000 0.933 128 K CA -0.753 55.602 56.287 0.113 0.000 0.792 128 K CB 1.419 33.959 32.500 0.066 0.000 1.185 128 K HN 0.774 nan 8.250 nan 0.000 0.425 129 A N 5.257 128.131 122.820 0.091 0.000 2.484 129 A HA 0.169 4.490 4.320 0.001 0.000 0.268 129 A C 1.072 178.689 177.584 0.055 0.000 1.114 129 A CA -0.143 51.939 52.037 0.075 0.000 0.780 129 A CB -0.384 18.672 19.000 0.093 0.000 1.061 129 A HN 0.908 nan 8.150 nan 0.000 0.505 130 I N 1.541 122.135 120.570 0.040 0.000 2.179 130 I HA -0.171 4.000 4.170 0.001 0.000 0.242 130 I C 1.414 177.557 176.117 0.043 0.000 1.088 130 I CA 1.682 63.002 61.300 0.033 0.000 1.357 130 I CB -0.334 37.682 38.000 0.027 0.000 1.051 130 I HN 0.812 nan 8.210 nan 0.000 0.409 131 E N -0.805 119.428 120.200 0.056 0.000 2.440 131 E HA 0.720 5.071 4.350 0.001 0.000 0.263 131 E C -0.162 176.501 176.600 0.105 0.000 0.938 131 E CA -0.451 55.992 56.400 0.072 0.000 0.831 131 E CB 0.509 30.251 29.700 0.071 0.000 1.456 131 E HN 0.113 nan 8.360 nan 0.000 0.427 132 M N 0.761 120.448 119.600 0.145 0.000 2.239 132 M HA 0.553 5.033 4.480 0.001 0.000 0.348 132 M C 0.310 176.764 176.300 0.256 0.000 1.239 132 M CA 0.257 55.704 55.300 0.245 0.000 1.114 132 M CB -1.189 31.593 32.600 0.303 0.000 1.641 132 M HN 0.553 nan 8.290 nan 0.000 0.453 133 I N 6.025 126.724 120.570 0.214 0.000 2.362 133 I HA 0.425 4.596 4.170 0.001 0.000 0.289 133 I C -2.172 173.779 176.117 -0.276 0.000 0.994 133 I CA -2.101 59.209 61.300 0.017 0.000 1.158 133 I CB 1.860 39.863 38.000 0.004 0.000 1.315 133 I HN 0.563 nan 8.210 nan 0.000 0.451 134 P HA 0.220 nan 4.420 nan 0.000 0.272 134 P C -2.556 174.247 177.300 -0.828 0.000 1.240 134 P CA -1.413 60.809 63.100 -1.464 0.000 0.791 134 P CB -0.247 30.918 31.700 -0.893 0.000 0.978 135 P HA 0.024 nan 4.420 nan 0.000 0.269 135 P C -0.372 176.809 177.300 -0.198 0.000 1.215 135 P CA 0.610 63.489 63.100 -0.369 0.000 0.780 135 P CB -0.031 31.503 31.700 -0.278 0.000 0.898 136 D N -1.276 119.090 120.400 -0.057 0.000 2.870 136 D HA -0.143 4.497 4.640 0.001 0.000 0.228 136 D C -0.420 175.971 176.300 0.151 0.000 1.147 136 D CA 1.069 55.108 54.000 0.065 0.000 0.757 136 D CB -1.169 39.636 40.800 0.008 0.000 1.091 136 D HN 0.421 nan 8.370 nan 0.000 0.429 137 Q N 0.243 120.085 119.800 0.070 0.000 2.337 137 Q HA 0.410 4.750 4.340 0.001 0.000 0.266 137 Q C 0.248 176.153 176.000 -0.159 0.000 1.023 137 Q CA -0.504 55.299 55.803 0.001 0.000 0.829 137 Q CB 2.062 30.746 28.738 -0.091 0.000 1.306 137 Q HN 0.311 nan 8.270 nan 0.000 0.449 138 E N 1.716 121.645 120.200 -0.452 0.000 2.360 138 E HA 0.126 4.476 4.350 0.001 0.000 0.269 138 E C -0.866 175.505 176.600 -0.383 0.000 1.022 138 E CA -0.479 55.365 56.400 -0.926 0.000 0.887 138 E CB 0.587 29.666 29.700 -1.037 0.000 0.990 138 E HN 0.245 nan 8.360 nan 0.000 0.426 139 L N 5.599 126.657 121.223 -0.275 0.000 2.278 139 L HA 0.295 4.636 4.340 0.001 0.000 0.287 139 L C -0.648 176.186 176.870 -0.060 0.000 1.072 139 L CA 0.323 55.116 54.840 -0.077 0.000 0.819 139 L CB 0.699 42.793 42.059 0.059 0.000 1.176 139 L HN 0.487 nan 8.230 nan 0.000 0.435 140 L N 4.527 125.717 121.223 -0.055 0.000 2.381 140 L HA 0.639 4.979 4.340 0.001 0.000 0.274 140 L C -0.543 176.296 176.870 -0.052 0.000 0.988 140 L CA -0.686 54.127 54.840 -0.045 0.000 0.824 140 L CB 2.215 44.238 42.059 -0.061 0.000 1.263 140 L HN 0.263 nan 8.230 nan 0.000 0.410 141 V N 2.986 122.857 119.914 -0.072 0.000 2.667 141 V HA 0.666 4.786 4.120 0.001 0.000 0.308 141 V C -1.424 174.678 176.094 0.014 0.000 1.048 141 V CA -0.075 62.093 62.300 -0.221 0.000 0.928 141 V CB 2.218 33.612 31.823 -0.715 0.000 1.004 141 V HN 0.780 nan 8.190 nan 0.000 0.444 142 W N 3.447 124.540 121.300 -0.345 0.000 2.874 142 W HA 0.536 5.196 4.660 0.000 0.000 0.403 142 W C -1.449 174.830 176.519 -0.400 0.000 1.144 142 W CA -1.102 56.076 57.345 -0.279 0.000 1.175 142 W CB 0.866 30.286 29.460 -0.068 0.000 1.483 142 W HN 0.560 nan 8.180 nan 0.000 0.591 143 Y N 1.868 121.881 120.300 -0.478 0.000 2.702 143 Y HA 0.374 4.925 4.550 0.001 0.000 0.336 143 Y C 1.208 177.026 175.900 -0.137 0.000 1.235 143 Y CA 1.235 59.088 58.100 -0.412 0.000 1.492 143 Y CB -0.349 37.734 38.460 -0.629 0.000 1.308 143 Y HN 0.369 nan 8.280 nan 0.000 0.589 144 G N 0.324 109.137 108.800 0.021 0.000 2.532 144 G HA2 0.424 4.385 3.960 0.001 0.000 0.291 144 G HA3 0.424 4.385 3.960 0.001 0.000 0.291 144 G C 0.087 175.000 174.900 0.022 0.000 1.349 144 G CA -0.345 44.771 45.100 0.027 0.000 1.038 144 G HN 1.185 nan 8.290 nan 0.000 0.518 145 N N 0.000 118.706 118.700 0.010 0.000 1.763 145 N HA 0.000 4.740 4.740 0.001 0.000 0.220 145 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 145 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667