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 2z0b_1_E DATA FIRST_RESID 8 DATA SEQUENCE PSQVAFEIRG TLLPGEVFAI CGSCDALGNW NPQNAVALLP ENXXXXSXLW DATA SEQUENCE KATIVLSRGV SVQYRYFKGY FLEPKTIGGP CQVIVHKWET HXXPRSITPL DATA SEQUENCE ESEIIIDDGQ FG 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.293 177.300 -0.011 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 9 S N 1.755 117.447 115.700 -0.013 0.000 2.530 9 S HA 0.382 4.852 4.470 0.000 0.000 0.322 9 S C -0.598 173.981 174.600 -0.035 0.000 1.085 9 S CA -0.585 57.599 58.200 -0.026 0.000 1.096 9 S CB 0.665 63.848 63.200 -0.027 0.000 0.988 9 S HN 0.305 nan 8.310 nan 0.000 0.466 10 Q N 3.368 123.142 119.800 -0.044 0.000 2.361 10 Q HA 0.361 4.701 4.340 0.000 0.000 0.250 10 Q C -0.839 175.102 176.000 -0.098 0.000 1.023 10 Q CA -0.419 55.353 55.803 -0.052 0.000 0.915 10 Q CB 1.102 29.816 28.738 -0.041 0.000 1.238 10 Q HN 0.460 nan 8.270 nan 0.000 0.451 11 V N 1.835 121.668 119.914 -0.134 0.000 2.370 11 V HA 0.524 4.644 4.120 0.000 0.000 0.283 11 V C -0.085 175.803 176.094 -0.343 0.000 1.023 11 V CA -0.831 61.279 62.300 -0.316 0.000 0.857 11 V CB 1.464 32.985 31.823 -0.502 0.000 0.985 11 V HN 0.759 nan 8.190 nan 0.000 0.443 12 A N 5.577 128.196 122.820 -0.335 0.000 2.294 12 A HA 0.762 5.082 4.320 0.000 0.000 0.316 12 A C -0.682 176.747 177.584 -0.259 0.000 1.359 12 A CA -0.262 51.659 52.037 -0.194 0.000 0.956 12 A CB -0.217 18.722 19.000 -0.102 0.000 1.155 12 A HN 0.617 nan 8.150 nan 0.000 0.544 13 F N 1.288 121.233 119.950 -0.008 0.000 2.410 13 F HA 0.436 4.964 4.527 0.000 0.000 0.348 13 F C 0.819 176.679 175.800 0.099 0.000 1.106 13 F CA 0.329 58.359 58.000 0.050 0.000 1.163 13 F CB 1.338 40.356 39.000 0.029 0.000 1.129 13 F HN 0.566 nan 8.300 nan 0.000 0.516 14 E N 3.672 124.025 120.200 0.255 0.000 2.293 14 E HA 0.710 5.060 4.350 0.000 0.000 0.270 14 E C -1.185 175.403 176.600 -0.021 0.000 0.879 14 E CA -0.826 55.642 56.400 0.114 0.000 0.756 14 E CB 3.303 33.040 29.700 0.061 0.000 1.208 14 E HN 0.532 nan 8.360 nan 0.000 0.428 15 I N 0.999 121.492 120.570 -0.128 0.000 2.984 15 I HA 0.424 4.594 4.170 0.000 0.000 0.303 15 I C -1.589 174.409 176.117 -0.200 0.000 1.381 15 I CA -0.604 60.502 61.300 -0.322 0.000 0.988 15 I CB 1.999 39.492 38.000 -0.845 0.000 1.307 15 I HN 0.450 nan 8.210 nan 0.000 0.460 16 R N 2.864 123.250 120.500 -0.191 0.000 2.854 16 R HA 0.918 5.258 4.340 0.000 0.000 0.271 16 R C -0.823 175.441 176.300 -0.059 0.000 0.996 16 R CA -0.879 55.215 56.100 -0.010 0.000 0.961 16 R CB 2.072 32.403 30.300 0.052 0.000 1.182 16 R HN 0.862 nan 8.270 nan 0.000 0.479 17 G N 0.011 108.933 108.800 0.203 0.000 2.325 17 G HA2 0.150 4.110 3.960 0.000 0.000 0.297 17 G HA3 0.150 4.110 3.960 0.000 0.000 0.297 17 G C -1.316 173.774 174.900 0.318 0.000 1.448 17 G CA -0.869 44.414 45.100 0.305 0.000 0.838 17 G HN 0.376 nan 8.290 nan 0.000 0.579 18 T N 0.678 115.349 114.554 0.195 0.000 2.897 18 T HA 0.657 5.007 4.350 0.000 0.000 0.294 18 T C 0.164 174.808 174.700 -0.093 0.000 1.004 18 T CA 0.126 62.268 62.100 0.069 0.000 1.106 18 T CB 0.799 69.710 68.868 0.070 0.000 0.949 18 T HN 0.479 nan 8.240 nan 0.000 0.520 19 L N 2.201 123.329 121.223 -0.158 0.000 2.393 19 L HA 0.556 4.896 4.340 0.000 0.000 0.260 19 L C -0.421 176.346 176.870 -0.171 0.000 1.002 19 L CA -1.142 53.510 54.840 -0.314 0.000 0.818 19 L CB 1.851 43.581 42.059 -0.549 0.000 1.369 19 L HN 0.423 nan 8.230 nan 0.000 0.412 20 L N 1.554 122.662 121.223 -0.191 0.000 2.475 20 L HA 0.344 4.684 4.340 0.000 0.000 0.253 20 L C -2.038 174.808 176.870 -0.040 0.000 1.198 20 L CA -1.621 53.166 54.840 -0.088 0.000 0.814 20 L CB 0.289 42.304 42.059 -0.074 0.000 1.134 20 L HN 0.291 nan 8.230 nan 0.000 0.478 21 P HA 0.021 nan 4.420 nan 0.000 0.261 21 P C 0.627 177.989 177.300 0.103 0.000 1.183 21 P CA 0.947 64.071 63.100 0.041 0.000 0.761 21 P CB 0.506 32.224 31.700 0.030 0.000 0.785 22 G N 1.882 110.738 108.800 0.092 0.000 2.212 22 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 22 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 22 G C 0.280 175.247 174.900 0.113 0.000 0.978 22 G CA 0.082 45.268 45.100 0.144 0.000 0.632 22 G HN 0.612 nan 8.290 nan 0.000 0.537 23 E N 0.238 120.385 120.200 -0.089 0.000 2.366 23 E HA 0.517 4.867 4.350 0.000 0.000 0.266 23 E C 0.603 176.876 176.600 -0.545 0.000 1.051 23 E CA 0.001 56.059 56.400 -0.569 0.000 0.884 23 E CB 1.186 30.453 29.700 -0.723 0.000 1.006 23 E HN 0.887 nan 8.360 nan 0.000 0.417 24 V N 0.391 119.898 119.914 -0.678 0.000 3.141 24 V HA 0.585 4.705 4.120 0.000 0.000 0.312 24 V C -0.927 174.533 176.094 -1.056 0.000 1.157 24 V CA -1.019 60.729 62.300 -0.920 0.000 1.041 24 V CB 1.216 32.802 31.823 -0.395 0.000 1.071 24 V HN 0.505 nan 8.190 nan 0.000 0.441 25 F N 1.157 120.476 119.950 -1.052 0.000 2.377 25 F HA 0.901 5.428 4.527 0.000 0.000 0.328 25 F C 0.725 176.234 175.800 -0.486 0.000 1.094 25 F CA 0.270 57.836 58.000 -0.723 0.000 1.093 25 F CB 1.653 40.223 39.000 -0.716 0.000 1.214 25 F HN 1.015 nan 8.300 nan 0.000 0.518 26 A N 2.976 125.620 122.820 -0.293 0.000 2.515 26 A HA 0.770 5.090 4.320 0.000 0.000 0.296 26 A C -1.611 175.781 177.584 -0.320 0.000 1.094 26 A CA -0.692 51.081 52.037 -0.440 0.000 0.718 26 A CB 1.524 20.048 19.000 -0.794 0.000 1.307 26 A HN 0.781 nan 8.150 nan 0.000 0.408 27 I N 0.707 121.143 120.570 -0.224 0.000 2.404 27 I HA 0.635 4.805 4.170 0.000 0.000 0.293 27 I C -1.088 174.925 176.117 -0.174 0.000 0.992 27 I CA -0.518 60.621 61.300 -0.269 0.000 1.149 27 I CB 1.175 38.907 38.000 -0.447 0.000 1.315 27 I HN 0.753 nan 8.210 nan 0.000 0.446 28 C N 6.184 125.456 119.300 -0.047 0.000 2.609 28 C HA 0.987 5.447 4.460 0.000 0.000 0.313 28 C C 0.054 174.869 174.990 -0.291 0.000 1.175 28 C CA 0.199 59.255 59.018 0.062 0.000 1.434 28 C CB 0.461 28.534 27.740 0.556 0.000 2.005 28 C HN 1.031 nan 8.230 nan 0.000 0.471 29 G N 1.681 110.087 108.800 -0.657 0.000 2.634 29 G HA2 0.481 4.442 3.960 0.000 0.000 0.309 29 G HA3 0.481 4.442 3.960 0.000 0.000 0.309 29 G C -0.042 174.110 174.900 -1.247 0.000 1.299 29 G CA 0.383 44.696 45.100 -1.313 0.000 0.798 29 G HN 1.340 nan 8.290 nan 0.000 0.490 30 S N -1.311 113.853 115.700 -0.892 0.000 2.768 30 S HA 0.404 4.874 4.470 0.000 0.000 0.246 30 S C 0.590 175.092 174.600 -0.164 0.000 1.006 30 S CA 0.233 58.190 58.200 -0.406 0.000 1.075 30 S CB -1.658 61.545 63.200 0.005 0.000 0.786 30 S HN 1.649 nan 8.310 nan 0.000 0.468 31 C N -1.853 117.337 119.300 -0.184 0.000 3.323 31 C HA 0.617 5.077 4.460 0.000 0.000 0.324 31 C C 0.918 175.866 174.990 -0.070 0.000 1.428 31 C CA -0.717 58.251 59.018 -0.083 0.000 1.368 31 C CB 0.829 28.535 27.740 -0.057 0.000 1.731 31 C HN 0.210 nan 8.230 nan 0.000 0.455 32 D N 0.772 121.153 120.400 -0.031 0.000 2.123 32 D HA -0.072 4.568 4.640 0.000 0.000 0.196 32 D C 2.216 178.504 176.300 -0.021 0.000 0.992 32 D CA 2.350 56.341 54.000 -0.015 0.000 0.833 32 D CB -0.486 40.314 40.800 -0.001 0.000 0.954 32 D HN 0.827 nan 8.370 nan 0.000 0.455 33 A N 0.153 122.955 122.820 -0.030 0.000 2.015 33 A HA -0.053 4.267 4.320 0.000 0.000 0.219 33 A C 2.112 179.662 177.584 -0.057 0.000 1.163 33 A CA 0.773 52.793 52.037 -0.029 0.000 0.646 33 A CB -0.399 18.589 19.000 -0.021 0.000 0.806 33 A HN 0.248 nan 8.150 nan 0.000 0.448 34 L N -1.545 119.614 121.223 -0.106 0.000 2.667 34 L HA 0.273 4.613 4.340 0.000 0.000 0.232 34 L C 1.480 178.283 176.870 -0.110 0.000 1.138 34 L CA 0.443 55.187 54.840 -0.161 0.000 0.921 34 L CB 0.018 41.902 42.059 -0.293 0.000 1.180 34 L HN 0.545 nan 8.230 nan 0.000 0.487 35 G N 0.636 109.404 108.800 -0.053 0.000 2.143 35 G HA2 -0.337 3.623 3.960 0.000 0.000 0.249 35 G HA3 -0.337 3.623 3.960 0.000 0.000 0.249 35 G C 0.327 175.236 174.900 0.014 0.000 0.981 35 G CA 0.184 45.289 45.100 0.009 0.000 0.665 35 G HN 0.589 nan 8.290 nan 0.000 0.528 36 N N -1.841 116.822 118.700 -0.061 0.000 2.705 36 N HA -0.236 4.504 4.740 0.000 0.000 0.255 36 N C 0.918 176.510 175.510 0.137 0.000 1.008 36 N CA 1.334 54.372 53.050 -0.021 0.000 0.742 36 N CB -1.422 37.096 38.487 0.052 0.000 0.906 36 N HN 1.062 nan 8.380 nan 0.000 0.541 37 W N -3.679 117.683 121.300 0.102 0.000 2.902 37 W HA -0.300 4.360 4.660 0.000 0.000 0.278 37 W C 0.636 177.250 176.519 0.159 0.000 1.066 37 W CA 0.215 57.636 57.345 0.128 0.000 0.570 37 W CB -1.461 28.025 29.460 0.044 0.000 2.092 37 W HN 0.434 nan 8.180 nan 0.000 1.423 38 N N 1.668 120.547 118.700 0.298 0.000 2.415 38 N HA 0.152 4.892 4.740 0.000 0.000 0.246 38 N C -0.668 174.988 175.510 0.244 0.000 1.078 38 N CA -1.827 51.358 53.050 0.226 0.000 0.942 38 N CB 1.017 39.590 38.487 0.143 0.000 1.140 38 N HN -0.155 nan 8.380 nan 0.000 0.501 39 P HA -0.159 nan 4.420 nan 0.000 0.219 39 P C 0.746 178.115 177.300 0.114 0.000 1.146 39 P CA 1.107 64.324 63.100 0.194 0.000 0.808 39 P CB 0.485 32.139 31.700 -0.076 0.000 0.779 40 Q N -0.148 119.686 119.800 0.057 0.000 2.291 40 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 40 Q C 1.184 177.221 176.000 0.062 0.000 0.970 40 Q CA 1.073 56.883 55.803 0.012 0.000 0.876 40 Q CB -0.920 27.825 28.738 0.012 0.000 0.935 40 Q HN 0.547 nan 8.270 nan 0.000 0.455 41 N N -0.183 118.585 118.700 0.113 0.000 2.238 41 N HA 0.270 5.010 4.740 0.000 0.000 0.222 41 N C -0.211 175.395 175.510 0.160 0.000 1.133 41 N CA -0.299 52.825 53.050 0.122 0.000 0.854 41 N CB 0.682 39.223 38.487 0.090 0.000 1.041 41 N HN 0.054 nan 8.380 nan 0.000 0.510 42 A N 0.620 123.585 122.820 0.241 0.000 2.346 42 A HA 0.351 4.671 4.320 0.000 0.000 0.252 42 A C 0.211 177.963 177.584 0.280 0.000 1.089 42 A CA -0.054 52.146 52.037 0.271 0.000 0.797 42 A CB 0.511 19.770 19.000 0.432 0.000 1.047 42 A HN 0.019 nan 8.150 nan 0.000 0.494 43 V N 1.263 121.242 119.914 0.109 0.000 2.370 43 V HA 0.511 4.631 4.120 0.000 0.000 0.283 43 V C 0.742 176.752 176.094 -0.140 0.000 1.023 43 V CA -0.286 62.023 62.300 0.013 0.000 0.857 43 V CB 0.741 32.545 31.823 -0.031 0.000 0.985 43 V HN 1.109 nan 8.190 nan 0.000 0.443 44 A N 5.793 128.357 122.820 -0.426 0.000 2.450 44 A HA 0.607 4.927 4.320 0.000 0.000 0.255 44 A C -0.327 177.119 177.584 -0.230 0.000 1.096 44 A CA -0.219 51.408 52.037 -0.683 0.000 0.778 44 A CB 0.026 18.259 19.000 -1.279 0.000 1.031 44 A HN 0.682 nan 8.150 nan 0.000 0.494 45 L N 1.836 123.028 121.223 -0.053 0.000 2.453 45 L HA 0.378 4.718 4.340 0.000 0.000 0.261 45 L C 0.299 177.360 176.870 0.318 0.000 1.179 45 L CA 0.524 55.476 54.840 0.187 0.000 0.813 45 L CB 0.542 42.807 42.059 0.343 0.000 1.110 45 L HN 0.575 nan 8.230 nan 0.000 0.466 46 L N 2.489 123.819 121.223 0.178 0.000 2.325 46 L HA 0.500 4.840 4.340 0.000 0.000 0.278 46 L C -2.254 174.390 176.870 -0.376 0.000 1.023 46 L CA -2.024 52.789 54.840 -0.044 0.000 0.811 46 L CB 1.462 43.473 42.059 -0.080 0.000 1.249 46 L HN 0.369 nan 8.230 nan 0.000 0.431 47 P HA 0.127 nan 4.420 nan 0.000 0.271 47 P C -0.871 176.120 177.300 -0.515 0.000 1.226 47 P CA 0.105 62.548 63.100 -1.095 0.000 0.765 47 P CB 0.735 31.844 31.700 -0.985 0.000 0.835 48 E N 3.253 123.208 120.200 -0.408 0.000 2.314 48 E HA 0.281 4.631 4.350 0.000 0.000 0.272 48 E C -0.995 175.505 176.600 -0.167 0.000 0.884 48 E CA -0.590 55.678 56.400 -0.220 0.000 0.753 48 E CB 1.896 31.510 29.700 -0.144 0.000 1.213 48 E HN 0.362 nan 8.360 nan 0.000 0.432 57 W N 3.877 125.183 121.300 0.010 0.000 2.736 57 W HA 0.801 5.461 4.660 0.000 0.000 0.335 57 W C -0.468 176.054 176.519 0.006 0.000 1.059 57 W CA -0.279 57.082 57.345 0.027 0.000 1.226 57 W CB 2.295 31.826 29.460 0.117 0.000 1.416 57 W HN 0.528 nan 8.180 nan 0.000 0.505 58 K N 0.343 120.857 120.400 0.190 0.000 2.508 58 K HA 1.014 5.334 4.320 0.000 0.000 0.260 58 K C -1.370 175.306 176.600 0.126 0.000 0.949 58 K CA -0.981 55.388 56.287 0.136 0.000 0.834 58 K CB 1.507 34.040 32.500 0.056 0.000 1.365 58 K HN 1.082 nan 8.250 nan 0.000 0.437 59 A N 1.135 124.042 122.820 0.145 0.000 2.402 59 A HA 0.659 4.980 4.320 0.000 0.000 0.291 59 A C -0.635 177.022 177.584 0.122 0.000 1.051 59 A CA -0.689 51.417 52.037 0.116 0.000 0.716 59 A CB 1.707 20.778 19.000 0.118 0.000 1.223 59 A HN 0.839 nan 8.150 nan 0.000 0.425 60 T N 3.165 117.755 114.554 0.060 0.000 2.733 60 T HA 0.583 4.933 4.350 0.000 0.000 0.294 60 T C -0.258 174.469 174.700 0.046 0.000 0.956 60 T CA 0.326 62.447 62.100 0.034 0.000 0.987 60 T CB -0.192 68.675 68.868 -0.002 0.000 0.920 60 T HN 0.438 nan 8.240 nan 0.000 0.470 61 I N 2.788 123.400 120.570 0.070 0.000 2.533 61 I HA 0.358 4.528 4.170 0.000 0.000 0.290 61 I C -0.361 175.783 176.117 0.045 0.000 1.056 61 I CA -1.265 60.079 61.300 0.074 0.000 1.057 61 I CB 2.300 40.379 38.000 0.133 0.000 1.240 61 I HN 0.261 nan 8.210 nan 0.000 0.423 62 V N 6.870 126.798 119.914 0.023 0.000 2.408 62 V HA 0.338 4.458 4.120 0.000 0.000 0.267 62 V C 0.261 176.364 176.094 0.016 0.000 1.047 62 V CA -0.132 62.174 62.300 0.010 0.000 0.937 62 V CB 0.556 32.381 31.823 0.003 0.000 0.999 62 V HN 0.458 nan 8.190 nan 0.000 0.472 63 L N 3.064 124.296 121.223 0.014 0.000 2.298 63 L HA 0.595 4.935 4.340 0.000 0.000 0.268 63 L C 0.413 177.288 176.870 0.009 0.000 1.010 63 L CA -0.621 54.229 54.840 0.018 0.000 0.812 63 L CB 1.986 44.067 42.059 0.037 0.000 1.331 63 L HN 0.484 nan 8.230 nan 0.000 0.450 64 S N 0.520 116.226 115.700 0.011 0.000 2.537 64 S HA 0.335 4.805 4.470 0.000 0.000 0.275 64 S C -0.105 174.501 174.600 0.010 0.000 1.272 64 S CA -0.720 57.485 58.200 0.009 0.000 1.050 64 S CB 0.849 64.055 63.200 0.010 0.000 0.961 64 S HN 0.312 nan 8.310 nan 0.000 0.496 65 R N 1.427 121.931 120.500 0.007 0.000 2.484 65 R HA 0.176 4.516 4.340 0.000 0.000 0.293 65 R C 1.367 177.674 176.300 0.011 0.000 1.023 65 R CA 0.864 56.967 56.100 0.006 0.000 1.037 65 R CB -0.116 30.186 30.300 0.003 0.000 0.951 65 R HN 1.143 nan 8.270 nan 0.000 0.418 66 G N 1.866 110.673 108.800 0.013 0.000 2.155 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 66 G C 0.048 174.962 174.900 0.023 0.000 0.983 66 G CA 0.273 45.383 45.100 0.017 0.000 0.676 66 G HN 0.441 nan 8.290 nan 0.000 0.528 67 V N 0.998 120.928 119.914 0.026 0.000 2.394 67 V HA 0.633 4.753 4.120 0.000 0.000 0.282 67 V C 0.959 177.079 176.094 0.043 0.000 1.031 67 V CA 0.069 62.387 62.300 0.031 0.000 0.881 67 V CB 1.652 33.490 31.823 0.026 0.000 0.982 67 V HN 0.496 nan 8.190 nan 0.000 0.451 68 S N 4.566 120.295 115.700 0.048 0.000 2.510 68 S HA 0.422 4.892 4.470 0.000 0.000 0.279 68 S C -0.498 174.146 174.600 0.073 0.000 1.284 68 S CA -0.281 57.958 58.200 0.065 0.000 1.059 68 S CB 0.402 63.639 63.200 0.061 0.000 0.901 68 S HN 0.522 nan 8.310 nan 0.000 0.491 69 V N 5.839 125.813 119.914 0.099 0.000 2.531 69 V HA 0.402 4.522 4.120 0.000 0.000 0.301 69 V C -0.725 175.468 176.094 0.165 0.000 1.034 69 V CA -0.830 61.529 62.300 0.098 0.000 0.865 69 V CB 1.991 33.855 31.823 0.068 0.000 0.995 69 V HN 0.844 nan 8.190 nan 0.000 0.424 70 Q N 3.896 123.781 119.800 0.141 0.000 2.235 70 Q HA 0.760 5.100 4.340 0.000 0.000 0.256 70 Q C -0.985 175.071 176.000 0.094 0.000 0.951 70 Q CA -0.399 55.516 55.803 0.186 0.000 0.890 70 Q CB 1.879 30.804 28.738 0.311 0.000 1.279 70 Q HN 0.790 nan 8.270 nan 0.000 0.444 71 Y N -2.057 118.214 120.300 -0.049 0.000 2.656 71 Y HA 0.798 5.348 4.550 0.000 0.000 0.334 71 Y C -1.189 174.713 175.900 0.003 0.000 1.179 71 Y CA -1.299 56.642 58.100 -0.266 0.000 1.050 71 Y CB 1.603 39.772 38.460 -0.485 0.000 1.308 71 Y HN 0.468 nan 8.280 nan 0.000 0.456 72 R N 0.797 121.402 120.500 0.175 0.000 2.774 72 R HA 0.483 4.823 4.340 0.000 0.000 0.272 72 R C -2.046 174.421 176.300 0.278 0.000 1.000 72 R CA -1.197 55.061 56.100 0.263 0.000 0.906 72 R CB 2.453 33.090 30.300 0.562 0.000 1.227 72 R HN 0.747 nan 8.270 nan 0.000 0.468 73 Y N 1.101 121.647 120.300 0.410 0.000 2.387 73 Y HA 0.471 5.022 4.550 0.000 0.000 0.330 73 Y C 0.001 176.214 175.900 0.523 0.000 1.133 73 Y CA -0.532 57.770 58.100 0.336 0.000 1.152 73 Y CB 1.130 39.764 38.460 0.290 0.000 1.215 73 Y HN 0.441 nan 8.280 nan 0.000 0.466 74 F N -0.257 119.912 119.950 0.365 0.000 2.620 74 F HA 0.780 5.307 4.527 0.000 0.000 0.320 74 F C -1.403 174.451 175.800 0.090 0.000 1.069 74 F CA -1.828 56.255 58.000 0.138 0.000 0.953 74 F CB 1.499 40.032 39.000 -0.778 0.000 1.322 74 F HN 0.361 nan 8.300 nan 0.000 0.479 75 K N 1.111 121.637 120.400 0.210 0.000 2.221 75 K HA 0.927 5.247 4.320 0.000 0.000 0.258 75 K C -0.583 176.039 176.600 0.036 0.000 0.944 75 K CA -0.659 55.527 56.287 -0.169 0.000 0.823 75 K CB 1.880 34.047 32.500 -0.555 0.000 1.113 75 K HN 1.182 nan 8.250 nan 0.000 0.431 76 G N 1.491 110.202 108.800 -0.148 0.000 2.500 76 G HA2 0.339 4.299 3.960 0.000 0.000 0.299 76 G HA3 0.339 4.299 3.960 0.000 0.000 0.299 76 G C -2.045 172.595 174.900 -0.434 0.000 1.242 76 G CA -0.825 44.178 45.100 -0.161 0.000 0.859 76 G HN 0.469 nan 8.290 nan 0.000 0.481 77 Y N -0.612 119.756 120.300 0.113 0.000 2.391 77 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 77 Y C -0.767 175.200 175.900 0.111 0.000 0.965 77 Y CA -0.655 57.517 58.100 0.120 0.000 1.067 77 Y CB 2.248 40.722 38.460 0.024 0.000 1.199 77 Y HN 0.347 nan 8.280 nan 0.000 0.450 78 F N 4.406 124.441 119.950 0.142 0.000 2.332 78 F HA 0.465 4.992 4.527 0.000 0.000 0.368 78 F C -0.369 175.490 175.800 0.098 0.000 1.110 78 F CA -0.641 57.422 58.000 0.106 0.000 1.087 78 F CB 0.625 39.667 39.000 0.070 0.000 1.235 78 F HN 0.200 nan 8.300 nan 0.000 0.470 79 L N 2.377 123.690 121.223 0.150 0.000 2.357 79 L HA 0.400 4.740 4.340 0.000 0.000 0.273 79 L C 0.246 177.171 176.870 0.091 0.000 1.080 79 L CA -1.005 53.897 54.840 0.104 0.000 0.803 79 L CB 1.024 43.110 42.059 0.046 0.000 1.174 79 L HN 0.437 nan 8.230 nan 0.000 0.443 80 E N 2.977 123.221 120.200 0.074 0.000 2.415 80 E HA 0.112 4.462 4.350 0.000 0.000 0.262 80 E C -2.282 174.343 176.600 0.042 0.000 1.038 80 E CA -1.072 55.363 56.400 0.059 0.000 0.921 80 E CB 0.415 30.142 29.700 0.045 0.000 0.950 80 E HN 0.205 nan 8.360 nan 0.000 0.438 81 P HA -0.071 nan 4.420 nan 0.000 0.264 81 P C -0.111 177.200 177.300 0.019 0.000 1.183 81 P CA 0.333 63.450 63.100 0.028 0.000 0.763 81 P CB 0.585 32.301 31.700 0.027 0.000 0.807 82 K N 1.407 121.815 120.400 0.013 0.000 2.103 82 K HA -0.012 4.308 4.320 0.000 0.000 0.204 82 K C 0.032 176.637 176.600 0.008 0.000 1.052 82 K CA 1.116 57.407 56.287 0.008 0.000 0.945 82 K CB 0.161 32.663 32.500 0.003 0.000 0.722 82 K HN 0.469 nan 8.250 nan 0.000 0.443 83 T N 1.804 116.364 114.554 0.009 0.000 2.829 83 T HA 0.321 4.671 4.350 0.000 0.000 0.280 83 T C -0.239 174.468 174.700 0.012 0.000 0.999 83 T CA -0.841 61.264 62.100 0.009 0.000 0.983 83 T CB 1.502 70.374 68.868 0.008 0.000 0.968 83 T HN 0.212 nan 8.240 nan 0.000 0.446 84 I N 0.395 120.971 120.570 0.011 0.000 2.821 84 I HA 0.428 4.599 4.170 0.000 0.000 0.294 84 I C 1.249 177.375 176.117 0.014 0.000 1.210 84 I CA 0.689 61.997 61.300 0.013 0.000 1.430 84 I CB -0.641 37.366 38.000 0.011 0.000 1.356 84 I HN 0.922 nan 8.210 nan 0.000 0.563 85 G N 2.943 111.753 108.800 0.017 0.000 2.199 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.254 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.254 85 G C 0.628 175.541 174.900 0.020 0.000 0.982 85 G CA -0.073 45.038 45.100 0.018 0.000 0.632 85 G HN 1.334 nan 8.290 nan 0.000 0.529 86 G N 0.772 109.584 108.800 0.020 0.000 2.684 86 G HA2 0.526 4.486 3.960 0.000 0.000 0.255 86 G HA3 0.526 4.486 3.960 0.000 0.000 0.255 86 G C -1.228 173.688 174.900 0.026 0.000 1.219 86 G CA 0.089 45.201 45.100 0.020 0.000 0.901 86 G HN 0.411 nan 8.290 nan 0.000 0.548 87 P HA 0.215 nan 4.420 nan 0.000 0.276 87 P C -0.089 177.232 177.300 0.036 0.000 1.244 87 P CA -0.555 62.565 63.100 0.033 0.000 0.801 87 P CB 1.130 32.847 31.700 0.028 0.000 1.006 88 C N 2.716 122.048 119.300 0.054 0.000 2.629 88 C HA 0.131 4.592 4.460 0.000 0.000 0.410 88 C C 0.674 175.671 174.990 0.010 0.000 1.339 88 C CA -0.059 58.996 59.018 0.062 0.000 1.810 88 C CB -1.611 26.209 27.740 0.133 0.000 2.549 88 C HN 0.597 nan 8.230 nan 0.000 0.589 89 Q N 4.215 124.009 119.800 -0.010 0.000 2.267 89 Q HA 0.535 4.875 4.340 0.000 0.000 0.255 89 Q C -0.949 174.972 176.000 -0.132 0.000 0.923 89 Q CA -0.382 55.390 55.803 -0.052 0.000 0.925 89 Q CB 1.166 29.886 28.738 -0.029 0.000 1.195 89 Q HN 0.774 nan 8.270 nan 0.000 0.417 90 V N 5.976 125.764 119.914 -0.209 0.000 2.435 90 V HA 0.409 4.529 4.120 0.000 0.000 0.290 90 V C -0.104 175.881 176.094 -0.182 0.000 1.030 90 V CA -0.550 61.533 62.300 -0.362 0.000 0.881 90 V CB 1.507 33.015 31.823 -0.526 0.000 0.983 90 V HN 0.721 nan 8.190 nan 0.000 0.445 91 I N 4.870 125.382 120.570 -0.096 0.000 2.382 91 I HA 0.334 4.505 4.170 0.000 0.000 0.285 91 I C -0.389 175.726 176.117 -0.004 0.000 1.007 91 I CA -0.728 60.569 61.300 -0.005 0.000 1.142 91 I CB 1.898 39.957 38.000 0.098 0.000 1.289 91 I HN 0.282 nan 8.210 nan 0.000 0.453 92 V N 6.066 125.879 119.914 -0.168 0.000 2.455 92 V HA 0.000 4.121 4.120 0.000 0.000 0.273 92 V C 0.867 176.936 176.094 -0.042 0.000 1.045 92 V CA 0.011 62.115 62.300 -0.326 0.000 0.976 92 V CB 0.925 32.352 31.823 -0.661 0.000 0.993 92 V HN 0.718 nan 8.190 nan 0.000 0.475 93 H N 4.918 123.953 119.070 -0.058 0.000 2.300 93 H HA 0.308 4.864 4.556 0.000 0.000 0.312 93 H C 0.306 175.656 175.328 0.036 0.000 1.057 93 H CA 1.208 57.270 56.048 0.023 0.000 1.380 93 H CB 0.558 30.333 29.762 0.021 0.000 1.424 93 H HN 0.436 nan 8.280 nan 0.000 0.534 94 K N -0.133 120.247 120.400 -0.033 0.000 2.525 94 K HA 0.086 4.406 4.320 0.000 0.000 0.254 94 K C -1.573 175.193 176.600 0.278 0.000 0.934 94 K CA -0.494 55.825 56.287 0.053 0.000 0.802 94 K CB 1.206 33.730 32.500 0.041 0.000 1.295 94 K HN 0.179 nan 8.250 nan 0.000 0.433 95 W N 2.571 124.032 121.300 0.269 0.000 2.215 95 W HA 0.140 4.800 4.660 0.000 0.000 0.342 95 W C 1.110 177.781 176.519 0.253 0.000 1.237 95 W CA -0.253 57.303 57.345 0.351 0.000 1.283 95 W CB 0.524 30.099 29.460 0.191 0.000 1.131 95 W HN 0.517 nan 8.180 nan 0.000 0.606 96 E N -0.322 120.073 120.200 0.324 0.000 2.398 96 E HA -0.005 4.345 4.350 0.000 0.000 0.263 96 E C 0.515 177.100 176.600 -0.025 0.000 1.046 96 E CA -0.090 56.106 56.400 -0.340 0.000 0.908 96 E CB 1.142 30.446 29.700 -0.660 0.000 0.963 96 E HN 0.379 nan 8.360 nan 0.000 0.431 97 T N 1.889 116.394 114.554 -0.081 0.000 3.272 97 T HA -0.071 4.279 4.350 0.000 0.000 0.250 97 T C 0.480 175.174 174.700 -0.009 0.000 1.082 97 T CA -0.253 61.841 62.100 -0.010 0.000 0.968 97 T CB -0.601 68.265 68.868 -0.004 0.000 1.015 97 T HN 0.524 nan 8.240 nan 0.000 0.563 102 R N 0.257 120.595 120.500 -0.270 0.000 2.536 102 R HA 0.786 5.126 4.340 0.000 0.000 0.279 102 R C -0.159 175.881 176.300 -0.434 0.000 1.001 102 R CA -0.468 55.314 56.100 -0.531 0.000 1.027 102 R CB 1.374 30.999 30.300 -1.125 0.000 1.096 102 R HN 0.632 nan 8.270 nan 0.000 0.502 103 S N 1.368 116.972 115.700 -0.160 0.000 2.564 103 S HA 0.672 5.142 4.470 0.000 0.000 0.274 103 S C -0.737 174.015 174.600 0.253 0.000 1.124 103 S CA -0.909 57.344 58.200 0.089 0.000 0.869 103 S CB 1.721 64.968 63.200 0.077 0.000 1.105 103 S HN 0.636 nan 8.310 nan 0.000 0.472 104 I N 1.129 121.875 120.570 0.293 0.000 2.644 104 I HA 0.525 4.695 4.170 0.000 0.000 0.291 104 I C -1.603 174.601 176.117 0.146 0.000 1.180 104 I CA -0.288 61.158 61.300 0.243 0.000 1.040 104 I CB 2.250 40.444 38.000 0.323 0.000 1.255 104 I HN 0.813 nan 8.210 nan 0.000 0.422 105 T N 7.793 122.405 114.554 0.097 0.000 3.060 105 T HA 0.381 4.731 4.350 0.000 0.000 0.367 105 T C -2.581 172.144 174.700 0.040 0.000 1.229 105 T CA -1.005 61.133 62.100 0.064 0.000 1.104 105 T CB 0.604 69.503 68.868 0.053 0.000 1.083 105 T HN 0.386 nan 8.240 nan 0.000 0.524 106 P HA 0.204 nan 4.420 nan 0.000 0.266 106 P C -0.187 177.115 177.300 0.003 0.000 1.215 106 P CA -0.079 63.023 63.100 0.004 0.000 0.763 106 P CB 0.786 32.483 31.700 -0.005 0.000 0.806 107 L N 2.163 123.384 121.223 -0.003 0.000 3.333 107 L HA 0.323 4.663 4.340 0.000 0.000 0.299 107 L C 0.697 177.562 176.870 -0.008 0.000 1.256 107 L CA 0.106 54.945 54.840 -0.002 0.000 1.037 107 L CB 0.317 42.378 42.059 0.004 0.000 1.423 107 L HN 0.316 nan 8.230 nan 0.000 0.605 108 E N -1.020 119.170 120.200 -0.017 0.000 2.416 108 E HA 0.274 4.624 4.350 0.000 0.000 0.273 108 E C 0.106 176.690 176.600 -0.027 0.000 0.935 108 E CA -0.305 56.081 56.400 -0.022 0.000 0.784 108 E CB 2.445 32.128 29.700 -0.027 0.000 1.301 108 E HN -0.138 nan 8.360 nan 0.000 0.454 109 S N 0.826 116.511 115.700 -0.025 0.000 2.355 109 S HA -0.092 4.378 4.470 0.000 0.000 0.222 109 S C 0.042 174.620 174.600 -0.037 0.000 1.031 109 S CA 1.381 59.566 58.200 -0.026 0.000 0.993 109 S CB 0.102 63.290 63.200 -0.021 0.000 0.859 109 S HN 0.419 nan 8.310 nan 0.000 0.453 110 E N 0.113 120.287 120.200 -0.044 0.000 2.224 110 E HA 0.565 4.915 4.350 0.000 0.000 0.265 110 E C -1.336 175.221 176.600 -0.073 0.000 0.878 110 E CA -0.302 56.063 56.400 -0.058 0.000 0.759 110 E CB 2.050 31.721 29.700 -0.049 0.000 1.164 110 E HN 0.329 nan 8.360 nan 0.000 0.414 111 I N 3.341 123.846 120.570 -0.108 0.000 2.608 111 I HA 0.465 4.635 4.170 0.000 0.000 0.295 111 I C -0.614 175.396 176.117 -0.177 0.000 1.049 111 I CA -0.886 60.335 61.300 -0.132 0.000 1.063 111 I CB 1.921 39.829 38.000 -0.152 0.000 1.248 111 I HN 0.371 nan 8.210 nan 0.000 0.424 112 I N 6.075 126.560 120.570 -0.142 0.000 2.382 112 I HA 0.372 4.542 4.170 0.000 0.000 0.285 112 I C -0.694 175.347 176.117 -0.126 0.000 1.007 112 I CA -0.557 60.659 61.300 -0.139 0.000 1.142 112 I CB 1.472 39.424 38.000 -0.079 0.000 1.289 112 I HN 0.267 nan 8.210 nan 0.000 0.453 113 I N 5.165 125.630 120.570 -0.174 0.000 2.330 113 I HA 0.250 4.420 4.170 0.000 0.000 0.289 113 I C -0.349 175.794 176.117 0.043 0.000 1.001 113 I CA -0.165 61.094 61.300 -0.069 0.000 1.193 113 I CB 1.343 39.276 38.000 -0.112 0.000 1.345 113 I HN 0.503 nan 8.210 nan 0.000 0.461 114 D N 5.716 126.149 120.400 0.056 0.000 2.427 114 D HA 0.211 4.851 4.640 0.000 0.000 0.226 114 D C 0.139 176.489 176.300 0.082 0.000 1.076 114 D CA -0.205 53.831 54.000 0.060 0.000 0.849 114 D CB 1.137 41.954 40.800 0.028 0.000 1.052 114 D HN 0.314 nan 8.370 nan 0.000 0.515 115 D N 2.914 123.375 120.400 0.103 0.000 2.336 115 D HA 0.201 4.841 4.640 0.000 0.000 0.228 115 D C 1.436 177.740 176.300 0.007 0.000 1.120 115 D CA 0.362 54.422 54.000 0.101 0.000 0.839 115 D CB 0.373 41.320 40.800 0.246 0.000 0.932 115 D HN 0.722 nan 8.370 nan 0.000 0.509 116 G N 1.054 109.850 108.800 -0.007 0.000 2.543 116 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 116 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 116 G C -0.031 174.840 174.900 -0.048 0.000 1.153 116 G CA -0.315 44.777 45.100 -0.014 0.000 0.968 116 G HN 0.244 nan 8.290 nan 0.000 0.544 117 Q N -0.134 119.647 119.800 -0.032 0.000 2.309 117 Q HA 0.592 4.933 4.340 0.000 0.000 0.264 117 Q C -0.727 175.256 176.000 -0.029 0.000 1.008 117 Q CA -0.739 55.051 55.803 -0.022 0.000 0.853 117 Q CB 1.988 30.741 28.738 0.026 0.000 1.314 117 Q HN 0.490 nan 8.270 nan 0.000 0.448 118 F N 1.173 120.993 119.950 -0.217 0.000 2.495 118 F HA 0.315 4.842 4.527 0.000 0.000 0.365 118 F C 1.037 176.828 175.800 -0.015 0.000 1.090 118 F CA 0.172 58.054 58.000 -0.197 0.000 1.235 118 F CB 0.650 39.416 39.000 -0.391 0.000 1.119 118 F HN 0.631 nan 8.300 nan 0.000 0.562 119 G N 0.000 108.578 108.800 -0.369 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925