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 3df1_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N -0.501 119.890 120.500 -0.182 0.000 2.923 2 R HA 0.734 5.074 4.340 0.000 0.000 0.252 2 R C -1.091 174.852 176.300 -0.595 0.000 1.130 2 R CA -1.170 54.649 56.100 -0.469 0.000 1.043 2 R CB 1.290 31.314 30.300 -0.460 0.000 1.205 2 R HN 0.632 nan 8.270 nan 0.000 0.495 3 H N -0.495 118.338 119.070 -0.394 0.000 2.482 3 H HA 0.321 4.877 4.556 0.000 0.000 0.344 3 H C -1.051 173.918 175.328 -0.598 0.000 1.151 3 H CA -0.189 55.690 56.048 -0.282 0.000 1.300 3 H CB 0.785 30.517 29.762 -0.049 0.000 1.494 3 H HN 0.375 nan 8.280 nan 0.000 0.542 4 Y N 0.040 120.459 120.300 0.197 0.000 2.294 4 Y HA 0.067 4.617 4.550 0.000 0.000 0.329 4 Y C -0.414 175.557 175.900 0.119 0.000 1.135 4 Y CA -0.909 57.266 58.100 0.124 0.000 1.213 4 Y CB 1.126 39.636 38.460 0.083 0.000 1.141 4 Y HN 0.666 nan 8.280 nan 0.000 0.446 5 E N 4.292 124.635 120.200 0.238 0.000 1.985 5 E HA 0.296 4.646 4.350 0.000 0.000 0.268 5 E C -0.789 175.914 176.600 0.171 0.000 1.219 5 E CA -0.388 56.122 56.400 0.184 0.000 0.942 5 E CB 0.253 30.037 29.700 0.140 0.000 1.045 5 E HN 0.578 nan 8.360 nan 0.000 0.413 6 I N 3.975 124.654 120.570 0.181 0.000 2.377 6 I HA 0.348 4.518 4.170 0.000 0.000 0.293 6 I C -1.510 174.724 176.117 0.195 0.000 0.987 6 I CA -0.746 60.644 61.300 0.148 0.000 1.185 6 I CB 1.822 39.899 38.000 0.129 0.000 1.341 6 I HN 0.246 nan 8.210 nan 0.000 0.455 7 V N 9.180 129.178 119.914 0.140 0.000 2.398 7 V HA 0.581 4.701 4.120 0.000 0.000 0.282 7 V C -1.304 174.857 176.094 0.112 0.000 1.014 7 V CA -0.461 61.924 62.300 0.141 0.000 0.838 7 V CB 0.815 32.676 31.823 0.065 0.000 1.018 7 V HN 0.668 nan 8.190 nan 0.000 0.432 8 F N 6.243 126.141 119.950 -0.086 0.000 2.426 8 F HA 0.796 5.323 4.527 0.000 0.000 0.348 8 F C -0.224 175.504 175.800 -0.120 0.000 1.124 8 F CA -1.169 56.713 58.000 -0.197 0.000 1.008 8 F CB 1.520 40.273 39.000 -0.412 0.000 1.139 8 F HN 0.502 nan 8.300 nan 0.000 0.452 9 M N 4.136 123.566 119.600 -0.283 0.000 2.188 9 M HA 0.771 5.251 4.480 0.000 0.000 0.357 9 M C -1.479 174.668 176.300 -0.255 0.000 1.204 9 M CA -0.788 54.179 55.300 -0.555 0.000 1.095 9 M CB 1.605 33.556 32.600 -1.081 0.000 1.604 9 M HN 0.461 nan 8.290 nan 0.000 0.464 10 V N 1.389 121.184 119.914 -0.199 0.000 2.850 10 V HA 0.295 4.415 4.120 0.000 0.000 0.315 10 V C 0.406 176.508 176.094 0.013 0.000 1.064 10 V CA -0.833 61.465 62.300 -0.004 0.000 0.979 10 V CB 1.470 33.323 31.823 0.051 0.000 1.039 10 V HN 0.884 nan 8.190 nan 0.000 0.452 11 H N 5.766 124.832 119.070 -0.007 0.000 3.092 11 H HA -0.008 4.548 4.556 0.000 0.000 0.332 11 H C -1.603 173.729 175.328 0.007 0.000 1.029 11 H CA -0.472 55.571 56.048 -0.009 0.000 1.376 11 H CB 1.583 31.352 29.762 0.011 0.000 1.329 11 H HN 0.394 nan 8.280 nan 0.000 0.598 12 P HA -0.174 nan 4.420 nan 0.000 0.212 12 P C 0.333 177.625 177.300 -0.013 0.000 1.178 12 P CA 1.278 64.231 63.100 -0.245 0.000 0.915 12 P CB 0.156 31.638 31.700 -0.363 0.000 0.788 13 D N 0.179 120.624 120.400 0.074 0.000 2.644 13 D HA -0.015 4.625 4.640 0.000 0.000 0.252 13 D C 1.105 177.571 176.300 0.278 0.000 1.254 13 D CA 0.551 54.691 54.000 0.233 0.000 0.884 13 D CB -0.312 40.659 40.800 0.286 0.000 1.034 13 D HN 0.300 nan 8.370 nan 0.000 0.473 14 Q N -1.054 118.914 119.800 0.280 0.000 2.064 14 Q HA 0.143 4.483 4.340 0.000 0.000 0.213 14 Q C 1.406 177.488 176.000 0.135 0.000 0.779 14 Q CA -0.033 55.879 55.803 0.182 0.000 1.032 14 Q CB 0.744 29.599 28.738 0.196 0.000 1.203 14 Q HN 0.032 nan 8.270 nan 0.000 0.457 15 S N 2.194 117.992 115.700 0.162 0.000 2.392 15 S HA -0.214 4.257 4.470 0.000 0.000 0.232 15 S C 1.732 176.393 174.600 0.100 0.000 1.041 15 S CA 1.867 60.187 58.200 0.200 0.000 1.026 15 S CB -0.034 63.310 63.200 0.240 0.000 0.845 15 S HN 0.533 nan 8.310 nan 0.000 0.465 16 E N 1.929 122.176 120.200 0.077 0.000 2.219 16 E HA -0.256 4.095 4.350 0.000 0.000 0.198 16 E C 1.644 178.259 176.600 0.025 0.000 0.998 16 E CA 1.424 57.852 56.400 0.046 0.000 0.818 16 E CB -0.590 29.133 29.700 0.038 0.000 0.741 16 E HN 0.637 nan 8.360 nan 0.000 0.477 17 Q N 0.326 120.142 119.800 0.028 0.000 2.187 17 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 17 Q C 2.459 178.453 176.000 -0.010 0.000 0.957 17 Q CA 0.963 56.775 55.803 0.014 0.000 0.857 17 Q CB 0.119 28.881 28.738 0.040 0.000 0.929 17 Q HN 0.163 nan 8.270 nan 0.000 0.453 18 V N 2.429 122.321 119.914 -0.037 0.000 2.236 18 V HA -0.300 3.820 4.120 0.000 0.000 0.255 18 V C -0.637 175.412 176.094 -0.075 0.000 1.068 18 V CA 2.588 64.816 62.300 -0.119 0.000 1.044 18 V CB -1.831 29.768 31.823 -0.374 0.000 0.653 18 V HN 0.404 nan 8.190 nan 0.000 0.448 19 P HA -0.120 nan 4.420 nan 0.000 0.216 19 P C 1.802 179.060 177.300 -0.071 0.000 1.153 19 P CA 2.222 65.297 63.100 -0.041 0.000 0.848 19 P CB -0.345 31.346 31.700 -0.015 0.000 0.787 20 G N 0.367 109.124 108.800 -0.071 0.000 2.446 20 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 20 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 20 G C 1.692 176.468 174.900 -0.206 0.000 1.168 20 G CA 1.462 46.503 45.100 -0.098 0.000 0.771 20 G HN 0.195 nan 8.290 nan 0.000 0.551 21 M N 0.102 119.553 119.600 -0.249 0.000 2.065 21 M HA -0.010 4.470 4.480 0.000 0.000 0.259 21 M C 2.600 178.215 176.300 -1.143 0.000 1.071 21 M CA 1.458 56.382 55.300 -0.626 0.000 1.109 21 M CB -0.605 31.873 32.600 -0.204 0.000 1.313 21 M HN 0.172 nan 8.290 nan 0.000 0.408 22 I N 0.045 120.335 120.570 -0.466 0.000 2.087 22 I HA -0.350 3.820 4.170 0.000 0.000 0.240 22 I C 2.616 178.626 176.117 -0.178 0.000 1.054 22 I CA 1.896 63.086 61.300 -0.182 0.000 1.311 22 I CB -0.720 37.306 38.000 0.043 0.000 1.024 22 I HN 0.436 nan 8.210 nan 0.000 0.402 23 E N 1.077 121.190 120.200 -0.145 0.000 2.097 23 E HA -0.293 4.057 4.350 0.000 0.000 0.196 23 E C 2.345 178.892 176.600 -0.088 0.000 1.000 23 E CA 1.505 57.857 56.400 -0.080 0.000 0.804 23 E CB 0.031 29.693 29.700 -0.063 0.000 0.740 23 E HN 0.318 nan 8.360 nan 0.000 0.454 24 R N -0.724 119.667 120.500 -0.182 0.000 2.066 24 R HA -0.115 4.225 4.340 0.000 0.000 0.232 24 R C 2.314 178.635 176.300 0.034 0.000 1.131 24 R CA 1.977 58.016 56.100 -0.102 0.000 0.955 24 R CB -0.399 29.816 30.300 -0.141 0.000 0.851 24 R HN 0.388 nan 8.270 nan 0.000 0.432 25 Y N 0.075 120.357 120.300 -0.029 0.000 2.049 25 Y HA -0.305 4.245 4.550 0.000 0.000 0.277 25 Y C 2.830 178.724 175.900 -0.010 0.000 1.143 25 Y CA 1.093 59.165 58.100 -0.046 0.000 1.115 25 Y CB -0.992 37.443 38.460 -0.042 0.000 0.975 25 Y HN 0.271 nan 8.280 nan 0.000 0.487 26 T N -0.904 113.759 114.554 0.183 0.000 2.721 26 T HA -0.337 4.014 4.350 0.000 0.000 0.268 26 T C 1.914 176.657 174.700 0.070 0.000 1.038 26 T CA 1.256 63.423 62.100 0.111 0.000 1.145 26 T CB -0.915 68.004 68.868 0.085 0.000 0.858 26 T HN 0.431 nan 8.240 nan 0.000 0.459 27 A N 2.439 125.292 122.820 0.054 0.000 1.841 27 A HA 0.235 4.555 4.320 0.000 0.000 0.216 27 A C 2.955 180.559 177.584 0.034 0.000 1.199 27 A CA 2.502 54.559 52.037 0.034 0.000 0.621 27 A CB -1.634 17.377 19.000 0.020 0.000 0.835 27 A HN 0.847 nan 8.150 nan 0.000 0.445 28 A N -0.069 122.774 122.820 0.039 0.000 1.892 28 A HA -0.166 4.154 4.320 0.000 0.000 0.218 28 A C 2.136 179.734 177.584 0.023 0.000 1.188 28 A CA 1.809 53.860 52.037 0.024 0.000 0.631 28 A CB -0.848 18.162 19.000 0.016 0.000 0.822 28 A HN 0.550 nan 8.150 nan 0.000 0.447 29 I N -0.355 120.236 120.570 0.036 0.000 2.069 29 I HA -0.300 3.870 4.170 0.000 0.000 0.237 29 I C 2.635 178.770 176.117 0.030 0.000 1.053 29 I CA 2.063 63.384 61.300 0.036 0.000 1.311 29 I CB -1.092 36.940 38.000 0.054 0.000 1.030 29 I HN 0.289 nan 8.210 nan 0.000 0.398 30 T N 0.556 115.129 114.554 0.032 0.000 2.759 30 T HA -0.143 4.207 4.350 0.000 0.000 0.269 30 T C 1.965 176.678 174.700 0.022 0.000 1.042 30 T CA 1.398 63.513 62.100 0.026 0.000 1.140 30 T CB -0.948 67.937 68.868 0.027 0.000 0.864 30 T HN 0.633 nan 8.240 nan 0.000 0.455 31 G N 1.358 110.170 108.800 0.020 0.000 2.440 31 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 31 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 31 G C 1.402 176.310 174.900 0.014 0.000 1.154 31 G CA 0.658 45.767 45.100 0.015 0.000 0.767 31 G HN 0.645 nan 8.290 nan 0.000 0.552 32 A N -0.234 122.595 122.820 0.015 0.000 2.412 32 A HA 0.424 4.744 4.320 0.000 0.000 0.253 32 A C 0.952 178.547 177.584 0.019 0.000 1.334 32 A CA 0.703 52.749 52.037 0.015 0.000 0.929 32 A CB -0.243 18.765 19.000 0.013 0.000 0.983 32 A HN 0.278 nan 8.150 nan 0.000 0.508 33 E N -1.784 118.429 120.200 0.020 0.000 2.868 33 E HA -0.168 4.182 4.350 0.000 0.000 0.278 33 E C 0.636 177.252 176.600 0.026 0.000 1.009 33 E CA 0.880 57.294 56.400 0.023 0.000 0.856 33 E CB -2.002 27.712 29.700 0.023 0.000 1.428 33 E HN 0.801 nan 8.360 nan 0.000 0.423 34 G N 0.351 109.166 108.800 0.025 0.000 2.569 34 G HA2 0.358 4.318 3.960 0.000 0.000 0.249 34 G HA3 0.358 4.318 3.960 0.000 0.000 0.249 34 G C -0.134 174.767 174.900 0.002 0.000 1.216 34 G CA -0.282 44.831 45.100 0.021 0.000 0.845 34 G HN -0.112 nan 8.290 nan 0.000 0.568 35 K N -0.014 120.361 120.400 -0.043 0.000 2.413 35 K HA 0.462 4.782 4.320 0.000 0.000 0.257 35 K C -0.766 175.638 176.600 -0.326 0.000 0.946 35 K CA -0.472 55.739 56.287 -0.128 0.000 0.823 35 K CB 1.834 34.294 32.500 -0.067 0.000 1.109 35 K HN 0.267 nan 8.250 nan 0.000 0.427 36 I N 3.247 123.703 120.570 -0.189 0.000 2.304 36 I HA 0.226 4.397 4.170 0.000 0.000 0.291 36 I C 0.616 176.677 176.117 -0.095 0.000 1.018 36 I CA -0.054 61.164 61.300 -0.137 0.000 1.260 36 I CB 0.907 38.909 38.000 0.004 0.000 1.390 36 I HN 0.697 nan 8.210 nan 0.000 0.475 37 H N 4.837 123.950 119.070 0.072 0.000 2.586 37 H HA 0.424 4.980 4.556 0.000 0.000 0.273 37 H C 0.604 175.953 175.328 0.035 0.000 0.997 37 H CA -0.277 55.794 56.048 0.037 0.000 1.177 37 H CB 0.602 30.364 29.762 -0.000 0.000 1.471 37 H HN 0.509 nan 8.280 nan 0.000 0.538 38 R N 0.698 121.280 120.500 0.138 0.000 2.765 38 R HA 0.297 4.637 4.340 0.000 0.000 0.277 38 R C -2.499 173.867 176.300 0.111 0.000 1.028 38 R CA -0.786 55.380 56.100 0.110 0.000 0.860 38 R CB 1.376 31.741 30.300 0.109 0.000 1.270 38 R HN 0.044 nan 8.270 nan 0.000 0.484 39 L N 3.274 124.559 121.223 0.103 0.000 2.847 39 L HA 0.286 4.627 4.340 0.000 0.000 0.243 39 L C -0.855 176.073 176.870 0.097 0.000 0.978 39 L CA -0.213 54.699 54.840 0.120 0.000 1.030 39 L CB 1.297 43.422 42.059 0.111 0.000 1.351 39 L HN 0.848 nan 8.230 nan 0.000 0.512 40 E N 1.682 121.952 120.200 0.117 0.000 3.601 40 E HA 0.433 4.783 4.350 0.000 0.000 0.273 40 E C -0.621 176.041 176.600 0.104 0.000 1.368 40 E CA -0.349 56.093 56.400 0.071 0.000 1.286 40 E CB 1.301 31.047 29.700 0.075 0.000 1.383 40 E HN 0.498 nan 8.360 nan 0.000 0.746 41 D N -1.269 119.186 120.400 0.091 0.000 2.732 41 D HA 0.081 4.721 4.640 0.000 0.000 0.203 41 D C -0.875 175.531 176.300 0.177 0.000 1.342 41 D CA -0.206 53.898 54.000 0.174 0.000 1.190 41 D CB -0.795 40.081 40.800 0.125 0.000 1.406 41 D HN 0.313 nan 8.370 nan 0.000 0.597 42 W N 3.404 124.761 121.300 0.096 0.000 2.747 42 W HA 0.305 4.965 4.660 0.000 0.000 0.244 42 W C 1.843 178.403 176.519 0.069 0.000 1.270 42 W CA 0.948 58.330 57.345 0.063 0.000 1.333 42 W CB -0.513 28.959 29.460 0.019 0.000 1.139 42 W HN 0.650 nan 8.180 nan 0.000 0.662 43 G N 0.755 109.734 108.800 0.299 0.000 2.668 43 G HA2 -0.381 3.579 3.960 0.000 0.000 0.266 43 G HA3 -0.381 3.579 3.960 0.000 0.000 0.266 43 G C 0.101 174.874 174.900 -0.212 0.000 1.328 43 G CA -0.240 44.829 45.100 -0.052 0.000 0.911 43 G HN 0.263 nan 8.290 nan 0.000 0.567 44 R N 0.748 120.974 120.500 -0.457 0.000 2.488 44 R HA 0.217 4.557 4.340 0.000 0.000 0.306 44 R C 0.971 177.243 176.300 -0.047 0.000 1.271 44 R CA 0.203 56.151 56.100 -0.254 0.000 1.022 44 R CB -0.178 29.976 30.300 -0.243 0.000 1.054 44 R HN 0.574 nan 8.270 nan 0.000 0.500 45 R N 2.422 122.973 120.500 0.084 0.000 2.668 45 R HA 0.092 4.433 4.340 0.000 0.000 0.279 45 R C -0.696 175.664 176.300 0.100 0.000 0.976 45 R CA -0.754 55.421 56.100 0.125 0.000 0.978 45 R CB 1.186 31.610 30.300 0.208 0.000 1.133 45 R HN 0.388 nan 8.270 nan 0.000 0.484 46 Q N 2.682 122.518 119.800 0.060 0.000 2.395 46 Q HA 0.145 4.485 4.340 0.000 0.000 0.271 46 Q C -1.278 174.748 176.000 0.043 0.000 1.026 46 Q CA 0.437 56.267 55.803 0.045 0.000 0.900 46 Q CB 0.733 29.493 28.738 0.037 0.000 1.266 46 Q HN 0.526 nan 8.270 nan 0.000 0.430 47 L N 3.749 124.988 121.223 0.027 0.000 2.309 47 L HA 0.550 4.890 4.340 0.000 0.000 0.282 47 L C 0.875 177.712 176.870 -0.055 0.000 1.036 47 L CA -0.480 54.341 54.840 -0.032 0.000 0.806 47 L CB 1.387 43.392 42.059 -0.090 0.000 1.220 47 L HN 0.939 nan 8.230 nan 0.000 0.429 48 A N 3.652 126.420 122.820 -0.088 0.000 1.827 48 A HA -0.130 4.190 4.320 0.000 0.000 0.215 48 A C 0.513 178.113 177.584 0.026 0.000 1.212 48 A CA 1.384 53.418 52.037 -0.004 0.000 0.624 48 A CB -0.661 18.386 19.000 0.078 0.000 0.853 48 A HN 0.685 nan 8.150 nan 0.000 0.450 49 Y N -1.438 118.873 120.300 0.019 0.000 2.335 49 Y HA 0.607 5.157 4.550 0.000 0.000 0.323 49 Y C -2.520 173.401 175.900 0.036 0.000 1.224 49 Y CA -3.587 54.521 58.100 0.014 0.000 1.241 49 Y CB 0.025 38.490 38.460 0.008 0.000 1.235 49 Y HN 0.103 nan 8.280 nan 0.000 0.492 50 P HA 0.050 nan 4.420 nan 0.000 0.244 50 P C -0.209 177.158 177.300 0.112 0.000 1.723 50 P CA 0.098 63.249 63.100 0.086 0.000 1.110 50 P CB -0.343 31.416 31.700 0.100 0.000 1.972 51 I N 2.259 122.799 120.570 -0.050 0.000 2.849 51 I HA -0.122 4.048 4.170 0.000 0.000 0.288 51 I C 0.608 176.765 176.117 0.067 0.000 1.156 51 I CA 0.648 61.983 61.300 0.058 0.000 1.394 51 I CB -1.188 36.725 38.000 -0.144 0.000 1.462 51 I HN 0.259 nan 8.210 nan 0.000 0.587 52 N N 5.943 124.708 118.700 0.109 0.000 2.696 52 N HA -0.276 4.464 4.740 0.000 0.000 0.256 52 N C -0.284 175.267 175.510 0.068 0.000 1.031 52 N CA 1.325 54.423 53.050 0.081 0.000 0.730 52 N CB -0.507 38.023 38.487 0.072 0.000 0.894 52 N HN 0.758 nan 8.380 nan 0.000 0.544 53 K N -1.374 119.075 120.400 0.081 0.000 1.158 53 K HA -0.195 4.125 4.320 0.000 0.000 0.761 53 K C 0.136 176.768 176.600 0.052 0.000 1.935 53 K CA 0.688 57.029 56.287 0.090 0.000 1.254 53 K CB -1.235 31.308 32.500 0.072 0.000 2.305 53 K HN 0.700 nan 8.250 nan 0.000 0.429 54 L N 1.334 122.559 121.223 0.003 0.000 3.709 54 L HA -0.179 4.161 4.340 0.000 0.000 0.626 54 L C 1.337 178.107 176.870 -0.167 0.000 1.119 54 L CA 1.355 56.090 54.840 -0.176 0.000 0.996 54 L CB -2.119 39.830 42.059 -0.184 0.000 1.327 54 L HN 0.825 nan 8.230 nan 0.000 0.808 55 H N 0.367 119.398 119.070 -0.065 0.000 3.068 55 H HA 0.348 4.905 4.556 0.000 0.000 0.297 55 H C 0.141 175.424 175.328 -0.075 0.000 1.135 55 H CA -0.018 55.986 56.048 -0.073 0.000 1.207 55 H CB -0.150 29.584 29.762 -0.046 0.000 1.307 55 H HN 0.468 nan 8.280 nan 0.000 0.624 56 K N 0.444 120.752 120.400 -0.153 0.000 2.550 56 K HA 0.740 5.060 4.320 0.000 0.000 0.252 56 K C -0.998 175.504 176.600 -0.163 0.000 0.943 56 K CA -0.408 55.801 56.287 -0.130 0.000 0.806 56 K CB 2.620 35.022 32.500 -0.164 0.000 1.289 56 K HN 0.274 nan 8.250 nan 0.000 0.435 57 A N 1.325 124.071 122.820 -0.123 0.000 2.504 57 A HA 0.696 5.016 4.320 0.000 0.000 0.285 57 A C -1.589 175.920 177.584 -0.124 0.000 1.261 57 A CA -0.693 51.224 52.037 -0.201 0.000 0.741 57 A CB 1.281 20.055 19.000 -0.378 0.000 1.327 57 A HN 0.842 nan 8.150 nan 0.000 0.441 58 H N -0.220 118.678 119.070 -0.287 0.000 2.860 58 H HA 0.569 5.125 4.556 0.000 0.000 0.312 58 H C -1.504 173.654 175.328 -0.284 0.000 0.995 58 H CA -0.374 55.577 56.048 -0.160 0.000 1.311 58 H CB 0.516 30.221 29.762 -0.094 0.000 1.478 58 H HN 0.581 nan 8.280 nan 0.000 0.508 59 Y N 3.034 123.423 120.300 0.149 0.000 2.334 59 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 59 Y C 0.134 176.020 175.900 -0.023 0.000 1.308 59 Y CA -0.408 57.670 58.100 -0.036 0.000 1.389 59 Y CB 1.376 39.773 38.460 -0.105 0.000 1.328 59 Y HN 0.318 nan 8.280 nan 0.000 0.532 60 V N 0.070 119.992 119.914 0.013 0.000 3.167 60 V HA 0.424 4.544 4.120 0.000 0.000 0.293 60 V C -1.466 174.698 176.094 0.117 0.000 1.379 60 V CA -1.145 61.151 62.300 -0.006 0.000 1.019 60 V CB 1.789 33.395 31.823 -0.363 0.000 1.115 60 V HN 0.503 nan 8.190 nan 0.000 0.442 61 L N 1.587 122.948 121.223 0.230 0.000 2.286 61 L HA 0.721 5.061 4.340 0.000 0.000 0.265 61 L C 0.188 177.220 176.870 0.270 0.000 1.012 61 L CA -0.373 54.623 54.840 0.260 0.000 0.818 61 L CB 2.114 44.335 42.059 0.270 0.000 1.337 61 L HN 0.973 nan 8.230 nan 0.000 0.438 62 M N 0.356 120.105 119.600 0.249 0.000 2.144 62 M HA 0.251 4.731 4.480 0.000 0.000 0.178 62 M C -0.423 175.986 176.300 0.182 0.000 1.932 62 M CA 0.261 55.700 55.300 0.232 0.000 1.017 62 M CB 0.103 32.861 32.600 0.264 0.000 1.497 62 M HN 0.591 nan 8.290 nan 0.000 0.614 63 N N 0.152 118.965 118.700 0.189 0.000 2.738 63 N HA -0.109 4.631 4.740 0.000 0.000 0.249 63 N C -0.702 174.899 175.510 0.152 0.000 1.047 63 N CA 0.587 53.742 53.050 0.175 0.000 0.707 63 N CB -2.076 36.500 38.487 0.149 0.000 0.937 63 N HN 0.222 nan 8.380 nan 0.000 0.545 64 V N -0.655 119.349 119.914 0.151 0.000 3.653 64 V HA 0.272 4.392 4.120 0.000 0.000 0.282 64 V C 1.187 177.337 176.094 0.093 0.000 0.993 64 V CA -0.273 62.065 62.300 0.063 0.000 0.986 64 V CB 1.191 33.068 31.823 0.090 0.000 1.249 64 V HN 0.373 nan 8.190 nan 0.000 0.423 65 E N -0.124 120.085 120.200 0.015 0.000 3.909 65 E HA 0.527 4.877 4.350 0.000 0.000 0.236 65 E C -0.656 175.979 176.600 0.059 0.000 1.222 65 E CA -0.211 56.227 56.400 0.063 0.000 1.205 65 E CB 0.726 30.490 29.700 0.106 0.000 1.249 65 E HN 0.848 nan 8.360 nan 0.000 0.411 66 A N 2.162 125.065 122.820 0.139 0.000 2.311 66 A HA 0.720 5.041 4.320 0.000 0.000 0.334 66 A C -2.539 175.148 177.584 0.171 0.000 1.139 66 A CA -1.587 50.522 52.037 0.120 0.000 0.830 66 A CB 0.751 19.808 19.000 0.096 0.000 1.234 66 A HN 0.236 nan 8.150 nan 0.000 0.483 67 P HA 0.012 nan 4.420 nan 0.000 0.271 67 P C 0.452 177.812 177.300 0.099 0.000 1.216 67 P CA -0.015 63.146 63.100 0.101 0.000 0.771 67 P CB 0.886 32.616 31.700 0.050 0.000 0.864 68 Q N 3.455 123.331 119.800 0.127 0.000 2.242 68 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 68 Q C 1.529 177.508 176.000 -0.035 0.000 0.992 68 Q CA 1.965 57.784 55.803 0.026 0.000 0.889 68 Q CB -1.053 27.722 28.738 0.062 0.000 0.913 68 Q HN 0.644 nan 8.270 nan 0.000 0.422 69 E N 1.284 121.480 120.200 -0.006 0.000 2.033 69 E HA -0.204 4.147 4.350 0.000 0.000 0.199 69 E C 2.145 178.722 176.600 -0.039 0.000 1.011 69 E CA 2.644 59.032 56.400 -0.020 0.000 0.815 69 E CB -0.057 29.639 29.700 -0.006 0.000 0.755 69 E HN 0.370 nan 8.360 nan 0.000 0.451 70 V N 0.709 120.603 119.914 -0.033 0.000 2.270 70 V HA -0.222 3.898 4.120 0.000 0.000 0.245 70 V C 2.809 178.850 176.094 -0.088 0.000 1.043 70 V CA 1.785 64.056 62.300 -0.048 0.000 1.014 70 V CB -1.450 30.358 31.823 -0.025 0.000 0.645 70 V HN 0.463 nan 8.190 nan 0.000 0.447 71 I N 0.899 121.405 120.570 -0.107 0.000 2.300 71 I HA -0.280 3.890 4.170 0.000 0.000 0.252 71 I C 2.274 178.292 176.117 -0.165 0.000 1.119 71 I CA 2.670 63.870 61.300 -0.167 0.000 1.384 71 I CB -1.053 36.752 38.000 -0.326 0.000 1.062 71 I HN 0.460 nan 8.210 nan 0.000 0.426 72 D N 1.618 121.932 120.400 -0.143 0.000 2.097 72 D HA -0.245 4.395 4.640 0.000 0.000 0.195 72 D C 2.056 178.291 176.300 -0.107 0.000 0.989 72 D CA 1.868 55.799 54.000 -0.114 0.000 0.827 72 D CB -0.191 40.558 40.800 -0.085 0.000 0.966 72 D HN 0.577 nan 8.370 nan 0.000 0.456 73 E N -0.626 119.511 120.200 -0.104 0.000 2.267 73 E HA -0.154 4.196 4.350 0.000 0.000 0.197 73 E C 1.888 178.385 176.600 -0.171 0.000 0.998 73 E CA 0.423 56.759 56.400 -0.106 0.000 0.830 73 E CB -0.028 29.621 29.700 -0.086 0.000 0.751 73 E HN 0.343 nan 8.360 nan 0.000 0.491 74 L N 0.973 122.060 121.223 -0.226 0.000 2.200 74 L HA -0.003 4.337 4.340 0.000 0.000 0.200 74 L C 1.893 178.525 176.870 -0.395 0.000 1.072 74 L CA 1.359 55.945 54.840 -0.423 0.000 0.787 74 L CB 0.012 41.812 42.059 -0.433 0.000 0.957 74 L HN -0.108 nan 8.230 nan 0.000 0.459 75 E N -0.679 119.447 120.200 -0.122 0.000 2.253 75 E HA -0.287 4.064 4.350 0.000 0.000 0.202 75 E C 1.835 178.445 176.600 0.016 0.000 1.014 75 E CA 1.885 58.317 56.400 0.054 0.000 0.823 75 E CB -0.192 29.495 29.700 -0.021 0.000 0.736 75 E HN 0.757 nan 8.360 nan 0.000 0.478 76 T N -2.027 112.469 114.554 -0.097 0.000 2.939 76 T HA -0.111 4.239 4.350 0.000 0.000 0.254 76 T C 2.208 176.838 174.700 -0.116 0.000 1.041 76 T CA 1.335 63.374 62.100 -0.103 0.000 1.142 76 T CB -0.687 68.138 68.868 -0.072 0.000 0.874 76 T HN 0.225 nan 8.240 nan 0.000 0.452 77 T N 0.560 114.986 114.554 -0.212 0.000 2.685 77 T HA -0.176 4.175 4.350 0.000 0.000 0.268 77 T C 1.665 176.245 174.700 -0.200 0.000 1.034 77 T CA 1.392 63.352 62.100 -0.232 0.000 1.149 77 T CB -1.355 67.249 68.868 -0.440 0.000 0.860 77 T HN 0.444 nan 8.240 nan 0.000 0.449 78 F N 1.764 121.639 119.950 -0.125 0.000 2.126 78 F HA -0.007 4.520 4.527 0.000 0.000 0.299 78 F C 3.013 178.781 175.800 -0.055 0.000 1.096 78 F CA 0.774 58.714 58.000 -0.101 0.000 1.255 78 F CB -0.255 38.659 39.000 -0.144 0.000 0.997 78 F HN -0.020 nan 8.300 nan 0.000 0.479 79 R N -0.289 120.249 120.500 0.064 0.000 2.148 79 R HA -0.076 4.264 4.340 0.000 0.000 0.227 79 R C 0.376 176.616 176.300 -0.100 0.000 1.103 79 R CA 0.780 56.827 56.100 -0.090 0.000 0.983 79 R CB -0.867 29.272 30.300 -0.268 0.000 0.874 79 R HN 0.184 nan 8.270 nan 0.000 0.451 80 F N 1.166 121.124 119.950 0.012 0.000 2.732 80 F HA 0.303 4.830 4.527 0.000 0.000 0.312 80 F C 0.185 175.986 175.800 0.002 0.000 1.240 80 F CA -1.342 56.658 58.000 -0.001 0.000 1.211 80 F CB -0.200 38.787 39.000 -0.022 0.000 1.331 80 F HN -0.141 nan 8.300 nan 0.000 0.537 81 N N 0.900 119.726 118.700 0.209 0.000 3.111 81 N HA 0.022 4.762 4.740 0.000 0.000 0.200 81 N C 0.256 175.846 175.510 0.132 0.000 1.464 81 N CA -0.047 53.090 53.050 0.146 0.000 0.758 81 N CB 0.300 38.869 38.487 0.136 0.000 1.548 81 N HN 0.169 nan 8.380 nan 0.000 0.595 82 D N 1.023 121.486 120.400 0.107 0.000 2.200 82 D HA -0.261 4.379 4.640 0.000 0.000 0.192 82 D C 1.893 178.236 176.300 0.072 0.000 1.008 82 D CA 2.017 56.063 54.000 0.077 0.000 0.872 82 D CB 0.064 40.887 40.800 0.039 0.000 0.923 82 D HN 0.575 nan 8.370 nan 0.000 0.447 83 A N 0.423 123.286 122.820 0.071 0.000 1.903 83 A HA -0.142 4.179 4.320 0.000 0.000 0.219 83 A C 1.445 179.120 177.584 0.152 0.000 1.191 83 A CA 1.333 53.421 52.037 0.085 0.000 0.638 83 A CB -0.723 18.335 19.000 0.095 0.000 0.823 83 A HN 0.247 nan 8.150 nan 0.000 0.451 84 V N -0.142 119.882 119.914 0.184 0.000 2.743 84 V HA 0.486 4.606 4.120 0.000 0.000 0.301 84 V C 0.369 176.548 176.094 0.143 0.000 1.057 84 V CA -0.541 61.887 62.300 0.213 0.000 1.006 84 V CB 1.122 33.156 31.823 0.352 0.000 1.024 84 V HN 0.414 nan 8.190 nan 0.000 0.473 85 I N 3.861 124.483 120.570 0.088 0.000 4.787 85 I HA 0.499 4.670 4.170 0.000 0.000 0.181 85 I C 0.561 176.688 176.117 0.017 0.000 1.094 85 I CA -1.224 60.103 61.300 0.044 0.000 1.670 85 I CB 0.040 38.041 38.000 0.002 0.000 1.325 85 I HN 0.377 nan 8.210 nan 0.000 0.439 86 R N 1.818 122.314 120.500 -0.008 0.000 2.523 86 R HA 0.057 4.397 4.340 0.000 0.000 0.281 86 R C -0.406 175.866 176.300 -0.048 0.000 0.969 86 R CA 0.422 56.515 56.100 -0.011 0.000 1.093 86 R CB 0.194 30.503 30.300 0.016 0.000 0.917 86 R HN 0.513 nan 8.270 nan 0.000 0.408 87 S N 3.555 119.208 115.700 -0.080 0.000 2.557 87 S HA 0.535 5.005 4.470 0.000 0.000 0.291 87 S C -0.717 173.800 174.600 -0.138 0.000 1.116 87 S CA -0.789 57.299 58.200 -0.187 0.000 0.992 87 S CB 1.238 64.183 63.200 -0.425 0.000 1.028 87 S HN 0.577 nan 8.310 nan 0.000 0.484 88 M N 4.465 123.999 119.600 -0.111 0.000 2.761 88 M HA 0.823 5.303 4.480 0.000 0.000 0.305 88 M C -1.776 174.495 176.300 -0.047 0.000 1.235 88 M CA -0.754 54.513 55.300 -0.055 0.000 0.850 88 M CB 2.070 34.663 32.600 -0.012 0.000 1.744 88 M HN 0.590 nan 8.290 nan 0.000 0.480 89 V N 3.976 123.889 119.914 -0.003 0.000 2.766 89 V HA 0.353 4.474 4.120 0.000 0.000 0.286 89 V C -1.497 174.651 176.094 0.090 0.000 1.237 89 V CA -0.458 61.866 62.300 0.040 0.000 0.934 89 V CB 1.886 33.706 31.823 -0.005 0.000 1.068 89 V HN 0.988 nan 8.190 nan 0.000 0.451 90 M N 5.279 124.961 119.600 0.137 0.000 2.513 90 M HA 0.626 5.106 4.480 0.000 0.000 0.291 90 M C 0.682 177.141 176.300 0.265 0.000 1.190 90 M CA -0.773 54.619 55.300 0.153 0.000 0.960 90 M CB 1.503 34.167 32.600 0.107 0.000 1.517 90 M HN 0.849 nan 8.290 nan 0.000 0.499 91 R N -0.552 120.066 120.500 0.197 0.000 2.696 91 R HA 0.394 4.734 4.340 0.000 0.000 0.218 91 R C 0.835 177.124 176.300 -0.020 0.000 1.202 91 R CA -0.477 55.702 56.100 0.131 0.000 1.043 91 R CB -0.683 29.665 30.300 0.079 0.000 1.292 91 R HN 0.535 nan 8.270 nan 0.000 0.521 92 T N 0.313 114.790 114.554 -0.129 0.000 2.472 92 T HA -0.111 4.239 4.350 0.000 0.000 0.249 92 T C 0.105 174.870 174.700 0.109 0.000 1.205 92 T CA 1.851 63.955 62.100 0.006 0.000 1.268 92 T CB -0.539 68.300 68.868 -0.049 0.000 0.872 92 T HN 0.670 nan 8.240 nan 0.000 0.393 93 K N 0.033 120.463 120.400 0.051 0.000 3.281 93 K HA -0.183 4.137 4.320 0.000 0.000 0.295 93 K C -0.300 176.367 176.600 0.112 0.000 1.233 93 K CA 0.686 56.993 56.287 0.033 0.000 0.866 93 K CB -2.284 30.242 32.500 0.044 0.000 1.265 93 K HN 0.810 nan 8.250 nan 0.000 0.482 94 H N -1.758 117.377 119.070 0.109 0.000 4.135 94 H HA -0.058 4.498 4.556 0.000 0.000 0.298 94 H C 0.262 175.429 175.328 -0.269 0.000 0.730 94 H CA -0.159 55.901 56.048 0.019 0.000 0.850 94 H CB -0.207 29.550 29.762 -0.010 0.000 1.269 94 H HN 0.526 nan 8.280 nan 0.000 0.324 95 A N 4.228 126.560 122.820 -0.813 0.000 2.550 95 A HA 0.140 4.460 4.320 0.000 0.000 0.273 95 A C 0.676 178.068 177.584 -0.321 0.000 1.017 95 A CA 0.767 52.239 52.037 -0.941 0.000 0.910 95 A CB -0.272 18.130 19.000 -0.996 0.000 0.891 95 A HN 0.421 nan 8.150 nan 0.000 0.507 96 V N 3.842 123.673 119.914 -0.139 0.000 2.732 96 V HA 0.600 4.720 4.120 0.000 0.000 0.297 96 V C 0.761 176.852 176.094 -0.006 0.000 1.060 96 V CA -0.040 62.236 62.300 -0.041 0.000 1.038 96 V CB 1.388 33.224 31.823 0.021 0.000 1.003 96 V HN 0.953 nan 8.190 nan 0.000 0.481 97 T N 2.262 116.812 114.554 -0.006 0.000 2.864 97 T HA 0.455 4.805 4.350 0.000 0.000 0.299 97 T C -0.199 174.509 174.700 0.014 0.000 1.166 97 T CA -0.311 61.798 62.100 0.015 0.000 1.007 97 T CB 1.917 70.776 68.868 -0.016 0.000 1.219 97 T HN 1.057 nan 8.240 nan 0.000 0.506 98 E N 1.340 121.551 120.200 0.019 0.000 3.907 98 E HA -0.207 4.143 4.350 0.000 0.000 0.249 98 E C 0.450 177.049 176.600 -0.000 0.000 1.552 98 E CA 1.265 57.668 56.400 0.005 0.000 2.475 98 E CB -1.388 28.308 29.700 -0.007 0.000 2.107 98 E HN 2.266 nan 8.360 nan 0.000 0.420 99 A N -1.004 121.805 122.820 -0.018 0.000 6.641 99 A HA 0.039 4.359 4.320 0.000 0.000 0.244 99 A C 0.823 178.389 177.584 -0.031 0.000 2.164 99 A CA 3.174 55.197 52.037 -0.023 0.000 0.704 99 A CB -1.976 17.021 19.000 -0.005 0.000 0.982 99 A HN 2.389 nan 8.150 nan 0.000 0.376 100 S N 0.000 115.683 115.700 -0.029 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 100 S CB 0.000 63.258 63.200 0.097 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517