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 2w2x_1_D DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMEE DNPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQX XDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITW 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.509 176.600 -0.151 0.000 0.988 7 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 7 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 8 Q N 2.539 122.200 119.800 -0.232 0.000 2.303 8 Q HA 0.502 4.828 4.340 -0.023 0.000 0.257 8 Q C -0.627 175.122 176.000 -0.419 0.000 0.941 8 Q CA -0.231 55.301 55.803 -0.452 0.000 0.931 8 Q CB 1.097 29.449 28.738 -0.644 0.000 1.215 8 Q HN 0.686 nan 8.270 nan 0.000 0.437 9 Q N 2.238 121.830 119.800 -0.347 0.000 2.522 9 Q HA 0.790 5.116 4.340 -0.023 0.000 0.285 9 Q C -1.204 174.898 176.000 0.170 0.000 0.982 9 Q CA -0.307 55.459 55.803 -0.061 0.000 0.805 9 Q CB 1.178 29.967 28.738 0.085 0.000 1.457 9 Q HN 0.801 nan 8.270 nan 0.000 0.394 10 G N 0.765 109.700 108.800 0.225 0.000 2.361 10 G HA2 0.121 4.067 3.960 -0.023 0.000 0.305 10 G HA3 0.121 4.067 3.960 -0.023 0.000 0.305 10 G C -1.787 173.283 174.900 0.283 0.000 1.367 10 G CA -0.345 44.992 45.100 0.396 0.000 0.951 10 G HN 0.825 nan 8.290 nan 0.000 0.615 11 E N -0.526 119.840 120.200 0.275 0.000 2.354 11 E HA 0.601 4.937 4.350 -0.023 0.000 0.269 11 E C -0.580 176.004 176.600 -0.026 0.000 1.036 11 E CA -0.435 56.044 56.400 0.131 0.000 0.876 11 E CB 0.698 30.450 29.700 0.087 0.000 1.009 11 E HN 0.460 nan 8.360 nan 0.000 0.416 12 L N 3.799 124.974 121.223 -0.081 0.000 2.409 12 L HA 0.383 4.709 4.340 -0.023 0.000 0.262 12 L C -1.027 175.819 176.870 -0.041 0.000 0.992 12 L CA -1.167 53.605 54.840 -0.112 0.000 0.817 12 L CB 1.641 43.618 42.059 -0.137 0.000 1.350 12 L HN 0.633 nan 8.230 nan 0.000 0.411 13 Y N 1.691 122.065 120.300 0.123 0.000 2.346 13 Y HA 0.428 4.964 4.550 -0.024 0.000 0.330 13 Y C 0.371 176.493 175.900 0.371 0.000 1.178 13 Y CA -0.089 58.156 58.100 0.241 0.000 1.331 13 Y CB 0.916 39.416 38.460 0.067 0.000 1.253 13 Y HN 0.325 nan 8.280 nan 0.000 0.529 14 M N 3.136 123.075 119.600 0.565 0.000 2.535 14 M HA 0.234 4.700 4.480 -0.023 0.000 0.314 14 M C -1.205 175.158 176.300 0.106 0.000 1.153 14 M CA -0.598 54.765 55.300 0.104 0.000 0.924 14 M CB 2.507 34.870 32.600 -0.395 0.000 1.710 14 M HN 0.727 nan 8.290 nan 0.000 0.451 15 W N 3.244 124.217 121.300 -0.544 0.000 2.429 15 W HA 0.347 4.992 4.660 -0.025 0.000 0.314 15 W C -1.589 174.577 176.519 -0.588 0.000 1.062 15 W CA -0.398 56.386 57.345 -0.935 0.000 1.211 15 W CB 1.257 29.764 29.460 -1.589 0.000 1.305 15 W HN 0.584 nan 8.180 nan 0.000 0.476 16 D N 3.359 123.022 120.400 -1.228 0.000 2.359 16 D HA 0.159 4.785 4.640 -0.023 0.000 0.230 16 D C 0.847 176.428 176.300 -1.198 0.000 1.118 16 D CA -0.027 53.411 54.000 -0.937 0.000 0.844 16 D CB 1.672 42.105 40.800 -0.612 0.000 1.059 16 D HN 0.281 nan 8.370 nan 0.000 0.493 17 S N 2.999 118.277 115.700 -0.703 0.000 2.383 17 S HA -0.152 4.303 4.470 -0.023 0.000 0.229 17 S C 1.755 176.159 174.600 -0.328 0.000 1.030 17 S CA 0.562 58.535 58.200 -0.377 0.000 1.002 17 S CB 0.024 63.145 63.200 -0.133 0.000 0.829 17 S HN 0.558 nan 8.310 nan 0.000 0.467 18 I N 1.831 122.208 120.570 -0.320 0.000 2.296 18 I HA -0.036 4.120 4.170 -0.023 0.000 0.242 18 I C 1.551 177.522 176.117 -0.243 0.000 1.087 18 I CA 1.236 62.404 61.300 -0.221 0.000 1.393 18 I CB -0.399 37.502 38.000 -0.165 0.000 1.093 18 I HN 0.052 nan 8.210 nan 0.000 0.421 19 D N 0.191 120.402 120.400 -0.315 0.000 2.347 19 D HA -0.022 4.604 4.640 -0.023 0.000 0.213 19 D C 0.399 176.481 176.300 -0.364 0.000 0.985 19 D CA 0.324 54.156 54.000 -0.281 0.000 0.879 19 D CB 0.024 40.680 40.800 -0.240 0.000 0.919 19 D HN 0.142 nan 8.370 nan 0.000 0.526 20 Q N -1.694 117.734 119.800 -0.620 0.000 2.478 20 Q HA -0.184 4.142 4.340 -0.023 0.000 0.286 20 Q C -0.081 175.504 176.000 -0.692 0.000 1.299 20 Q CA 1.257 56.622 55.803 -0.730 0.000 0.826 20 Q CB -2.492 26.133 28.738 -0.189 0.000 1.199 20 Q HN 0.516 nan 8.270 nan 0.000 0.451 21 K N -0.807 119.045 120.400 -0.915 0.000 2.480 21 K HA 0.736 5.042 4.320 -0.023 0.000 0.258 21 K C -1.126 175.227 176.600 -0.412 0.000 0.990 21 K CA -0.446 55.607 56.287 -0.389 0.000 0.857 21 K CB 1.132 33.517 32.500 -0.191 0.000 1.384 21 K HN 0.162 nan 8.250 nan 0.000 0.446 22 W N 0.925 122.244 121.300 0.032 0.000 2.578 22 W HA 0.659 5.304 4.660 -0.025 0.000 0.346 22 W C 0.435 177.033 176.519 0.132 0.000 1.075 22 W CA 0.071 57.497 57.345 0.136 0.000 1.233 22 W CB 2.566 32.102 29.460 0.125 0.000 1.358 22 W HN 0.931 nan 8.180 nan 0.000 0.574 23 T N -0.753 114.095 114.554 0.489 0.000 2.894 23 T HA 0.588 4.924 4.350 -0.023 0.000 0.309 23 T C -0.877 173.994 174.700 0.285 0.000 1.208 23 T CA -1.353 60.932 62.100 0.309 0.000 1.016 23 T CB 1.572 70.553 68.868 0.189 0.000 1.192 23 T HN 0.406 nan 8.240 nan 0.000 0.491 24 R N 1.374 121.854 120.500 -0.033 0.000 2.349 24 R HA 0.575 4.901 4.340 -0.023 0.000 0.299 24 R C -0.424 175.605 176.300 -0.453 0.000 1.027 24 R CA -0.840 55.184 56.100 -0.126 0.000 0.958 24 R CB 0.665 30.895 30.300 -0.117 0.000 1.047 24 R HN 0.660 nan 8.270 nan 0.000 0.468 25 H N 2.122 121.242 119.070 0.083 0.000 2.856 25 H HA 0.108 4.651 4.556 -0.022 0.000 0.355 25 H C -1.148 174.291 175.328 0.186 0.000 1.079 25 H CA -0.814 55.332 56.048 0.162 0.000 1.240 25 H CB 1.826 31.706 29.762 0.196 0.000 1.701 25 H HN 0.440 nan 8.280 nan 0.000 0.527 26 F N 3.303 123.363 119.950 0.183 0.000 2.506 26 F HA 0.233 4.748 4.527 -0.021 0.000 0.371 26 F C -0.292 175.647 175.800 0.232 0.000 1.078 26 F CA -0.393 57.709 58.000 0.171 0.000 1.195 26 F CB 0.099 39.176 39.000 0.129 0.000 1.099 26 F HN 0.406 nan 8.300 nan 0.000 0.548 27 C N 4.622 123.624 119.300 -0.496 0.000 2.667 27 C HA 0.997 5.442 4.460 -0.023 0.000 0.323 27 C C -0.007 174.749 174.990 -0.391 0.000 1.214 27 C CA -0.539 58.286 59.018 -0.321 0.000 1.721 27 C CB 0.710 28.364 27.740 -0.143 0.000 2.275 27 C HN 1.116 nan 8.230 nan 0.000 0.491 28 A N 1.033 123.807 122.820 -0.077 0.000 2.610 28 A HA 0.918 5.224 4.320 -0.023 0.000 0.291 28 A C -1.650 175.982 177.584 0.079 0.000 1.086 28 A CA -0.391 51.641 52.037 -0.009 0.000 0.677 28 A CB 0.854 19.809 19.000 -0.075 0.000 1.278 28 A HN 0.770 nan 8.150 nan 0.000 0.414 29 I N 0.317 120.899 120.570 0.021 0.000 2.582 29 I HA 0.696 4.852 4.170 -0.023 0.000 0.292 29 I C 0.059 176.173 176.117 -0.006 0.000 1.066 29 I CA -0.500 60.809 61.300 0.016 0.000 1.053 29 I CB 2.213 40.194 38.000 -0.031 0.000 1.241 29 I HN 0.930 nan 8.210 nan 0.000 0.421 30 A N 3.407 126.234 122.820 0.010 0.000 2.488 30 A HA 0.713 5.019 4.320 -0.023 0.000 0.298 30 A C 0.003 177.593 177.584 0.011 0.000 1.044 30 A CA 0.410 52.452 52.037 0.007 0.000 0.693 30 A CB 1.174 20.184 19.000 0.017 0.000 1.272 30 A HN 1.046 nan 8.150 nan 0.000 0.402 31 D N 0.479 120.881 120.400 0.004 0.000 4.450 31 D HA 0.070 4.696 4.640 -0.023 0.000 0.209 31 D C 1.169 177.473 176.300 0.007 0.000 0.603 31 D CA 2.770 56.774 54.000 0.006 0.000 1.127 31 D CB -1.412 39.396 40.800 0.013 0.000 0.621 31 D HN 2.521 nan 8.370 nan 0.000 0.431 32 A N -0.846 121.990 122.820 0.028 0.000 2.709 32 A HA 0.681 4.987 4.320 -0.023 0.000 0.241 32 A C 0.422 178.043 177.584 0.062 0.000 0.879 32 A CA 1.690 53.751 52.037 0.039 0.000 1.120 32 A CB 0.179 19.203 19.000 0.041 0.000 1.226 32 A HN 1.891 nan 8.150 nan 0.000 0.468 33 K N 0.310 120.744 120.400 0.056 0.000 2.323 33 K HA 0.749 5.055 4.320 -0.023 0.000 0.259 33 K C -0.877 175.766 176.600 0.071 0.000 0.947 33 K CA -0.422 55.908 56.287 0.072 0.000 0.819 33 K CB 1.328 33.862 32.500 0.058 0.000 1.109 33 K HN 0.752 nan 8.250 nan 0.000 0.429 34 L N 2.768 124.048 121.223 0.095 0.000 2.265 34 L HA 0.474 4.800 4.340 -0.023 0.000 0.288 34 L C 0.391 177.326 176.870 0.108 0.000 1.058 34 L CA -0.262 54.644 54.840 0.110 0.000 0.809 34 L CB 1.342 43.467 42.059 0.111 0.000 1.179 34 L HN 0.829 nan 8.230 nan 0.000 0.429 35 S N 4.335 120.076 115.700 0.069 0.000 2.489 35 S HA 0.660 5.116 4.470 -0.023 0.000 0.291 35 S C -0.597 174.043 174.600 0.067 0.000 1.151 35 S CA -0.748 57.445 58.200 -0.011 0.000 1.082 35 S CB 1.160 64.341 63.200 -0.031 0.000 1.019 35 S HN 0.475 nan 8.310 nan 0.000 0.492 36 F N 0.612 120.599 119.950 0.062 0.000 2.495 36 F HA 0.799 5.310 4.527 -0.027 0.000 0.327 36 F C 0.356 176.242 175.800 0.143 0.000 1.103 36 F CA -1.051 56.999 58.000 0.082 0.000 0.949 36 F CB 0.905 39.941 39.000 0.059 0.000 1.142 36 F HN 0.727 nan 8.300 nan 0.000 0.457 37 S N 1.257 117.180 115.700 0.372 0.000 2.633 37 S HA 0.197 4.652 4.470 -0.023 0.000 0.257 37 S C -0.071 174.799 174.600 0.450 0.000 1.265 37 S CA -0.690 57.707 58.200 0.328 0.000 0.980 37 S CB 0.418 63.830 63.200 0.353 0.000 1.017 37 S HN 0.727 nan 8.310 nan 0.000 0.577 38 D N 0.769 121.350 120.400 0.302 0.000 2.369 38 D HA 0.078 4.704 4.640 -0.023 0.000 0.241 38 D C -0.112 176.312 176.300 0.206 0.000 1.271 38 D CA 0.172 54.346 54.000 0.291 0.000 0.942 38 D CB 0.214 41.107 40.800 0.154 0.000 1.129 38 D HN 0.685 nan 8.370 nan 0.000 0.476 39 D N 0.634 121.076 120.400 0.071 0.000 2.458 39 D HA -0.048 4.578 4.640 -0.023 0.000 0.243 39 D C 1.067 177.308 176.300 -0.098 0.000 1.146 39 D CA 0.096 53.977 54.000 -0.199 0.000 0.877 39 D CB 0.623 41.380 40.800 -0.072 0.000 1.176 39 D HN 0.270 nan 8.370 nan 0.000 0.461 40 I N 2.873 123.362 120.570 -0.135 0.000 2.480 40 I HA -0.136 4.020 4.170 -0.023 0.000 0.251 40 I C 2.061 178.164 176.117 -0.024 0.000 1.124 40 I CA 0.437 61.711 61.300 -0.045 0.000 1.444 40 I CB 0.039 38.020 38.000 -0.031 0.000 1.098 40 I HN 0.483 nan 8.210 nan 0.000 0.428 41 E N 0.282 120.465 120.200 -0.028 0.000 2.158 41 E HA -0.207 4.128 4.350 -0.023 0.000 0.191 41 E C 2.032 178.633 176.600 0.001 0.000 0.982 41 E CA 0.626 57.025 56.400 -0.002 0.000 0.823 41 E CB -0.012 29.696 29.700 0.014 0.000 0.766 41 E HN 0.436 nan 8.360 nan 0.000 0.468 42 Q N 0.804 120.601 119.800 -0.005 0.000 2.163 42 Q HA -0.088 4.238 4.340 -0.023 0.000 0.198 42 Q C 2.167 178.172 176.000 0.008 0.000 0.954 42 Q CA 1.646 57.451 55.803 0.004 0.000 0.851 42 Q CB 0.114 28.856 28.738 0.006 0.000 0.928 42 Q HN 0.315 nan 8.270 nan 0.000 0.459 43 T N -1.664 112.895 114.554 0.009 0.000 2.962 43 T HA -0.022 4.314 4.350 -0.023 0.000 0.270 43 T C 1.764 176.469 174.700 0.010 0.000 1.088 43 T CA 0.873 62.981 62.100 0.014 0.000 1.127 43 T CB -0.108 68.773 68.868 0.022 0.000 0.883 43 T HN 0.178 nan 8.240 nan 0.000 0.493 44 M N 0.520 120.124 119.600 0.006 0.000 2.541 44 M HA 0.185 4.651 4.480 -0.023 0.000 0.252 44 M C 2.763 179.067 176.300 0.007 0.000 1.125 44 M CA 1.175 56.478 55.300 0.006 0.000 1.091 44 M CB -0.103 32.500 32.600 0.005 0.000 1.420 44 M HN 0.619 nan 8.290 nan 0.000 0.486 45 E N 0.610 120.815 120.200 0.008 0.000 2.166 45 E HA -0.016 4.320 4.350 -0.023 0.000 0.192 45 E C 0.651 177.255 176.600 0.007 0.000 0.967 45 E CA 0.169 56.574 56.400 0.008 0.000 0.840 45 E CB -0.267 29.438 29.700 0.009 0.000 0.795 45 E HN 0.436 nan 8.360 nan 0.000 0.470 46 E N 1.871 122.076 120.200 0.008 0.000 3.695 46 E HA -0.128 4.208 4.350 -0.023 0.000 0.267 46 E C 0.184 176.789 176.600 0.007 0.000 0.810 46 E CA 0.690 57.095 56.400 0.008 0.000 0.975 46 E CB 0.230 29.936 29.700 0.010 0.000 0.880 46 E HN 0.585 nan 8.360 nan 0.000 0.570 47 D N 2.251 122.655 120.400 0.006 0.000 2.351 47 D HA -0.137 4.488 4.640 -0.023 0.000 0.216 47 D C 0.142 176.445 176.300 0.005 0.000 0.968 47 D CA 0.723 54.727 54.000 0.005 0.000 0.899 47 D CB -0.217 40.586 40.800 0.005 0.000 0.907 47 D HN 0.323 nan 8.370 nan 0.000 0.514 48 N N 0.275 118.979 118.700 0.006 0.000 2.593 48 N HA 0.313 5.039 4.740 -0.023 0.000 0.304 48 N C -1.846 173.669 175.510 0.007 0.000 1.296 48 N CA -1.408 51.646 53.050 0.007 0.000 0.950 48 N CB -0.286 38.206 38.487 0.008 0.000 1.127 48 N HN -0.051 nan 8.380 nan 0.000 0.587 49 P HA 0.217 nan 4.420 nan 0.000 0.280 49 P C 1.306 178.612 177.300 0.010 0.000 1.204 49 P CA 0.519 63.623 63.100 0.007 0.000 0.908 49 P CB 0.225 31.928 31.700 0.005 0.000 1.326 50 L N 0.589 121.819 121.223 0.012 0.000 4.430 50 L HA 0.107 4.433 4.340 -0.023 0.000 0.067 50 L C 1.273 178.156 176.870 0.022 0.000 2.340 50 L CA 2.104 56.954 54.840 0.017 0.000 1.991 50 L CB -2.518 39.553 42.059 0.019 0.000 2.362 50 L HN 0.549 nan 8.230 nan 0.000 0.703 51 G N -2.033 106.785 108.800 0.031 0.000 3.445 51 G HA2 0.315 4.261 3.960 -0.023 0.000 0.680 51 G HA3 0.315 4.261 3.960 -0.023 0.000 0.680 51 G C -0.141 174.786 174.900 0.046 0.000 0.972 51 G CA 0.721 45.846 45.100 0.042 0.000 0.798 51 G HN 2.452 nan 8.290 nan 0.000 0.461 52 S N 1.446 117.182 115.700 0.061 0.000 2.525 52 S HA 0.585 5.041 4.470 -0.023 0.000 0.290 52 S C 1.786 176.440 174.600 0.090 0.000 1.152 52 S CA -0.623 57.612 58.200 0.058 0.000 1.072 52 S CB 1.133 64.358 63.200 0.041 0.000 1.027 52 S HN 0.671 nan 8.310 nan 0.000 0.500 53 L N 2.444 123.720 121.223 0.089 0.000 2.191 53 L HA 0.021 4.347 4.340 -0.023 0.000 0.212 53 L C 0.981 177.933 176.870 0.137 0.000 1.103 53 L CA 0.667 55.597 54.840 0.150 0.000 0.769 53 L CB 0.041 42.182 42.059 0.137 0.000 0.908 53 L HN 0.650 nan 8.230 nan 0.000 0.438 54 C N -0.438 118.891 119.300 0.048 0.000 2.978 54 C HA 0.328 4.774 4.460 -0.023 0.000 0.274 54 C C 1.456 176.380 174.990 -0.109 0.000 1.087 54 C CA -1.002 57.986 59.018 -0.049 0.000 1.453 54 C CB 0.351 28.071 27.740 -0.034 0.000 1.838 54 C HN 0.329 nan 8.230 nan 0.000 0.470 55 R N 3.294 123.692 120.500 -0.170 0.000 2.064 55 R HA 0.356 4.682 4.340 -0.023 0.000 0.228 55 R C 1.102 177.283 176.300 -0.197 0.000 1.144 55 R CA 2.434 58.464 56.100 -0.117 0.000 0.932 55 R CB -0.516 29.807 30.300 0.039 0.000 0.833 55 R HN 0.799 nan 8.270 nan 0.000 0.429 56 G N -1.462 106.523 108.800 -1.358 0.000 2.896 56 G HA2 0.485 4.431 3.960 -0.023 0.000 0.247 56 G HA3 0.485 4.431 3.960 -0.023 0.000 0.247 56 G C -1.251 173.197 174.900 -0.753 0.000 1.187 56 G CA -0.556 44.107 45.100 -0.728 0.000 0.837 56 G HN 0.091 nan 8.290 nan 0.000 0.559 57 I N 1.337 121.755 120.570 -0.253 0.000 2.466 57 I HA 0.397 4.552 4.170 -0.023 0.000 0.289 57 I C -0.714 175.466 176.117 0.105 0.000 1.026 57 I CA -0.447 60.815 61.300 -0.064 0.000 1.078 57 I CB 1.893 39.874 38.000 -0.032 0.000 1.249 57 I HN 0.139 nan 8.210 nan 0.000 0.429 58 L N 4.536 125.871 121.223 0.186 0.000 2.343 58 L HA 0.427 4.753 4.340 -0.023 0.000 0.275 58 L C -0.230 176.778 176.870 0.231 0.000 1.056 58 L CA -0.604 54.388 54.840 0.254 0.000 0.804 58 L CB 1.231 43.401 42.059 0.185 0.000 1.203 58 L HN 0.497 nan 8.230 nan 0.000 0.440 59 D N 2.060 122.649 120.400 0.314 0.000 2.467 59 D HA 0.221 4.847 4.640 -0.023 0.000 0.220 59 D C 0.944 177.437 176.300 0.322 0.000 1.103 59 D CA -0.179 53.959 54.000 0.231 0.000 0.886 59 D CB 0.891 41.779 40.800 0.147 0.000 1.025 59 D HN 0.422 nan 8.370 nan 0.000 0.514 60 L N 2.796 124.169 121.223 0.249 0.000 2.129 60 L HA -0.194 4.132 4.340 -0.023 0.000 0.212 60 L C 1.788 178.781 176.870 0.205 0.000 1.087 60 L CA 0.633 55.623 54.840 0.250 0.000 0.757 60 L CB -0.301 41.838 42.059 0.132 0.000 0.896 60 L HN 0.427 nan 8.230 nan 0.000 0.434 61 N N -0.222 118.555 118.700 0.129 0.000 2.258 61 N HA -0.160 4.566 4.740 -0.023 0.000 0.187 61 N C 1.674 177.207 175.510 0.038 0.000 1.012 61 N CA 1.943 55.034 53.050 0.069 0.000 0.870 61 N CB -0.262 38.251 38.487 0.043 0.000 0.977 61 N HN 0.457 nan 8.380 nan 0.000 0.434 62 T N -3.159 111.413 114.554 0.031 0.000 3.186 62 T HA 0.209 4.545 4.350 -0.023 0.000 0.257 62 T C 0.015 174.560 174.700 -0.259 0.000 1.029 62 T CA -0.331 61.693 62.100 -0.127 0.000 0.916 62 T CB -0.300 68.442 68.868 -0.209 0.000 1.041 62 T HN -0.014 nan 8.240 nan 0.000 0.562 63 Y N 0.417 120.738 120.300 0.036 0.000 2.605 63 Y HA 0.580 5.119 4.550 -0.019 0.000 0.343 63 Y C -0.220 175.698 175.900 0.031 0.000 1.036 63 Y CA -1.472 56.659 58.100 0.051 0.000 1.065 63 Y CB 1.920 40.435 38.460 0.091 0.000 1.288 63 Y HN 0.094 nan 8.280 nan 0.000 0.481 64 N N -0.018 118.824 118.700 0.237 0.000 2.284 64 N HA 0.557 5.283 4.740 -0.023 0.000 0.300 64 N C -1.710 173.912 175.510 0.187 0.000 1.047 64 N CA -0.800 52.333 53.050 0.138 0.000 0.821 64 N CB 2.107 40.635 38.487 0.068 0.000 1.337 64 N HN 0.183 nan 8.380 nan 0.000 0.482 65 V N 1.183 121.178 119.914 0.136 0.000 2.614 65 V HA 0.369 4.475 4.120 -0.023 0.000 0.291 65 V C 0.113 176.392 176.094 0.308 0.000 1.049 65 V CA -0.381 62.028 62.300 0.183 0.000 1.038 65 V CB 0.893 32.647 31.823 -0.115 0.000 0.980 65 V HN 0.327 nan 8.190 nan 0.000 0.481 66 V N 4.204 124.378 119.914 0.435 0.000 2.686 66 V HA 0.423 4.529 4.120 -0.023 0.000 0.306 66 V C -0.150 176.219 176.094 0.459 0.000 1.065 66 V CA -0.899 61.655 62.300 0.424 0.000 0.894 66 V CB 1.995 33.975 31.823 0.262 0.000 1.004 66 V HN 0.976 nan 8.190 nan 0.000 0.424 67 K N 3.931 124.530 120.400 0.331 0.000 2.183 67 K HA 0.756 5.062 4.320 -0.023 0.000 0.274 67 K C 0.048 176.705 176.600 0.096 0.000 1.009 67 K CA -0.360 56.002 56.287 0.125 0.000 0.888 67 K CB 1.460 33.764 32.500 -0.326 0.000 1.078 67 K HN 0.842 nan 8.250 nan 0.000 0.459 68 A N 6.058 128.945 122.820 0.111 0.000 2.491 68 A HA 0.211 4.517 4.320 -0.023 0.000 0.261 68 A C -1.784 175.820 177.584 0.032 0.000 1.101 68 A CA -1.260 50.815 52.037 0.062 0.000 0.772 68 A CB -0.002 19.027 19.000 0.049 0.000 1.043 68 A HN 0.766 nan 8.150 nan 0.000 0.501 69 P HA -0.167 nan 4.420 nan 0.000 0.216 69 P C 0.420 177.721 177.300 0.001 0.000 1.153 69 P CA 1.541 64.647 63.100 0.010 0.000 0.858 69 P CB 0.177 31.883 31.700 0.010 0.000 0.789 70 Q N -1.385 118.407 119.800 -0.014 0.000 2.144 70 Q HA 0.468 4.793 4.340 -0.023 0.000 0.305 70 Q C 0.575 176.531 176.000 -0.072 0.000 0.876 70 Q CA -0.014 55.764 55.803 -0.041 0.000 1.130 70 Q CB 0.834 29.549 28.738 -0.038 0.000 1.267 70 Q HN 0.118 nan 8.270 nan 0.000 0.433 71 G N 1.945 110.708 108.800 -0.062 0.000 2.693 71 G HA2 -0.248 3.698 3.960 -0.023 0.000 0.226 71 G HA3 -0.248 3.698 3.960 -0.023 0.000 0.226 71 G C -0.802 174.057 174.900 -0.068 0.000 1.354 71 G CA -0.425 44.624 45.100 -0.085 0.000 0.873 71 G HN 0.212 nan 8.290 nan 0.000 0.562 72 K N -0.195 120.158 120.400 -0.079 0.000 2.600 72 K HA 0.366 4.672 4.320 -0.023 0.000 0.262 72 K C 0.000 176.539 176.600 -0.102 0.000 0.935 72 K CA -0.268 55.955 56.287 -0.107 0.000 0.866 72 K CB 0.704 33.131 32.500 -0.121 0.000 1.354 72 K HN 1.021 nan 8.250 nan 0.000 0.419 73 N N 3.785 122.371 118.700 -0.189 0.000 2.738 73 N HA -0.217 4.508 4.740 -0.023 0.000 0.249 73 N C -0.732 174.807 175.510 0.049 0.000 1.047 73 N CA 1.649 54.590 53.050 -0.182 0.000 0.707 73 N CB -0.819 37.249 38.487 -0.698 0.000 0.937 73 N HN 0.900 nan 8.380 nan 0.000 0.545 74 Q N -3.803 115.979 119.800 -0.030 0.000 2.424 74 Q HA -0.210 4.116 4.340 -0.023 0.000 0.234 74 Q C -0.450 175.476 176.000 -0.124 0.000 0.748 74 Q CA 1.385 57.159 55.803 -0.048 0.000 1.286 74 Q CB -0.460 28.282 28.738 0.005 0.000 1.494 74 Q HN 0.427 nan 8.270 nan 0.000 0.683 75 K N -0.369 119.893 120.400 -0.229 0.000 2.118 75 K HA 0.433 4.739 4.320 -0.023 0.000 0.254 75 K C 0.797 177.190 176.600 -0.344 0.000 0.961 75 K CA -0.296 55.743 56.287 -0.414 0.000 0.876 75 K CB 1.643 33.709 32.500 -0.723 0.000 1.077 75 K HN -0.107 nan 8.250 nan 0.000 0.440 76 S N 0.805 116.214 115.700 -0.484 0.000 2.421 76 S HA 0.114 4.570 4.470 -0.023 0.000 0.224 76 S C 0.030 174.253 174.600 -0.629 0.000 1.035 76 S CA 0.611 58.412 58.200 -0.666 0.000 0.953 76 S CB 0.064 62.609 63.200 -1.091 0.000 0.810 76 S HN 0.388 nan 8.310 nan 0.000 0.497 77 F N 1.609 121.525 119.950 -0.057 0.000 2.307 77 F HA 0.577 5.089 4.527 -0.024 0.000 0.369 77 F C -0.180 175.635 175.800 0.024 0.000 1.076 77 F CA -1.211 56.794 58.000 0.009 0.000 1.149 77 F CB 0.951 39.980 39.000 0.049 0.000 1.410 77 F HN -0.166 nan 8.300 nan 0.000 0.481 78 V N 5.332 125.359 119.914 0.187 0.000 2.709 78 V HA 0.811 4.917 4.120 -0.023 0.000 0.308 78 V C -1.236 175.030 176.094 0.286 0.000 1.062 78 V CA -0.925 61.478 62.300 0.171 0.000 0.901 78 V CB 1.734 33.612 31.823 0.092 0.000 1.003 78 V HN 0.462 nan 8.190 nan 0.000 0.425 79 F N 5.142 125.229 119.950 0.228 0.000 2.579 79 F HA 0.901 5.413 4.527 -0.026 0.000 0.324 79 F C -1.024 174.950 175.800 0.290 0.000 1.058 79 F CA -1.370 56.786 58.000 0.260 0.000 0.944 79 F CB 1.642 40.846 39.000 0.341 0.000 1.245 79 F HN 0.447 nan 8.300 nan 0.000 0.477 80 I N 2.788 123.598 120.570 0.400 0.000 2.582 80 I HA 0.282 4.438 4.170 -0.023 0.000 0.292 80 I C -1.405 174.910 176.117 0.330 0.000 1.066 80 I CA -0.959 60.484 61.300 0.239 0.000 1.053 80 I CB 2.089 40.185 38.000 0.161 0.000 1.241 80 I HN 0.444 nan 8.210 nan 0.000 0.421 81 L N 6.104 127.475 121.223 0.246 0.000 2.270 81 L HA 0.304 4.630 4.340 -0.023 0.000 0.286 81 L C 0.042 177.092 176.870 0.300 0.000 1.059 81 L CA -0.028 54.932 54.840 0.201 0.000 0.839 81 L CB 0.100 42.074 42.059 -0.143 0.000 1.221 81 L HN 0.482 nan 8.230 nan 0.000 0.431 82 E N 5.741 126.137 120.200 0.326 0.000 2.130 82 E HA 0.262 4.598 4.350 -0.023 0.000 0.284 82 E C -2.134 174.643 176.600 0.295 0.000 1.018 82 E CA -1.865 54.696 56.400 0.269 0.000 0.817 82 E CB 0.739 30.541 29.700 0.169 0.000 1.078 82 E HN 0.315 nan 8.360 nan 0.000 0.396 83 P HA -0.013 nan 4.420 nan 0.000 0.268 83 P C -0.164 177.077 177.300 -0.098 0.000 1.205 83 P CA 0.026 63.046 63.100 -0.133 0.000 0.771 83 P CB 0.850 32.467 31.700 -0.138 0.000 0.858 84 K N 0.689 120.990 120.400 -0.165 0.000 2.262 84 K HA 0.042 4.348 4.320 -0.023 0.000 0.200 84 K C 1.449 177.992 176.600 -0.096 0.000 1.049 84 K CA 0.710 56.939 56.287 -0.097 0.000 0.979 84 K CB 0.011 32.458 32.500 -0.089 0.000 0.773 84 K HN 0.577 nan 8.250 nan 0.000 0.474 89 P HA 0.808 nan 4.420 nan 0.000 0.292 89 P C -2.981 174.413 177.300 0.157 0.000 1.311 89 P CA -1.526 61.626 63.100 0.087 0.000 0.995 89 P CB 0.930 32.658 31.700 0.046 0.000 1.387 90 P HA 0.183 nan 4.420 nan 0.000 0.271 90 P C -0.894 176.418 177.300 0.021 0.000 1.218 90 P CA -0.035 63.137 63.100 0.119 0.000 0.780 90 P CB 0.330 32.070 31.700 0.068 0.000 0.901 91 V N 2.715 122.607 119.914 -0.036 0.000 2.417 91 V HA 0.273 4.379 4.120 -0.023 0.000 0.291 91 V C 0.217 176.107 176.094 -0.339 0.000 1.024 91 V CA -0.499 61.645 62.300 -0.261 0.000 0.861 91 V CB 1.253 32.891 31.823 -0.307 0.000 0.985 91 V HN 0.470 nan 8.190 nan 0.000 0.436 92 E N 4.352 124.282 120.200 -0.450 0.000 2.109 92 E HA 0.554 4.890 4.350 -0.023 0.000 0.278 92 E C -1.330 175.001 176.600 -0.449 0.000 0.954 92 E CA -0.247 55.963 56.400 -0.316 0.000 0.779 92 E CB 1.504 31.102 29.700 -0.169 0.000 1.093 92 E HN 0.526 nan 8.360 nan 0.000 0.401 93 F N 1.360 121.131 119.950 -0.298 0.000 2.509 93 F HA 0.769 5.281 4.527 -0.025 0.000 0.334 93 F C 0.357 176.065 175.800 -0.154 0.000 1.060 93 F CA -0.821 56.988 58.000 -0.319 0.000 0.997 93 F CB 1.585 39.991 39.000 -0.989 0.000 1.271 93 F HN 0.414 nan 8.300 nan 0.000 0.488 94 A N 0.277 123.161 122.820 0.107 0.000 2.589 94 A HA 0.686 4.992 4.320 -0.023 0.000 0.296 94 A C -0.783 176.908 177.584 0.178 0.000 1.062 94 A CA -0.536 51.496 52.037 -0.008 0.000 0.686 94 A CB 1.272 19.903 19.000 -0.616 0.000 1.282 94 A HN 0.793 nan 8.150 nan 0.000 0.404 95 T N -1.738 112.960 114.554 0.241 0.000 2.942 95 T HA 0.566 4.902 4.350 -0.023 0.000 0.289 95 T C -0.197 174.721 174.700 0.363 0.000 1.044 95 T CA -0.321 61.941 62.100 0.270 0.000 1.023 95 T CB 1.563 70.569 68.868 0.230 0.000 1.123 95 T HN 0.400 nan 8.240 nan 0.000 0.512 96 D N 0.023 120.617 120.400 0.322 0.000 2.120 96 D HA 0.076 4.702 4.640 -0.023 0.000 0.202 96 D C 0.453 176.937 176.300 0.306 0.000 0.972 96 D CA 1.056 55.246 54.000 0.318 0.000 0.837 96 D CB 0.314 41.252 40.800 0.231 0.000 0.989 96 D HN 0.427 nan 8.370 nan 0.000 0.469 97 K N 0.944 121.410 120.400 0.110 0.000 2.535 97 K HA 0.138 4.444 4.320 -0.023 0.000 0.250 97 K C 0.482 176.968 176.600 -0.190 0.000 0.948 97 K CA -0.309 55.917 56.287 -0.102 0.000 0.796 97 K CB 3.126 35.655 32.500 0.049 0.000 1.216 97 K HN -0.274 nan 8.250 nan 0.000 0.432 98 V N 3.879 123.042 119.914 -1.253 0.000 2.495 98 V HA -0.285 3.821 4.120 -0.023 0.000 0.260 98 V C 1.854 177.723 176.094 -0.374 0.000 1.097 98 V CA 2.628 64.220 62.300 -1.181 0.000 1.105 98 V CB -0.174 31.136 31.823 -0.855 0.000 0.678 98 V HN 0.805 nan 8.190 nan 0.000 0.469 99 E N -0.560 119.501 120.200 -0.231 0.000 2.338 99 E HA -0.244 4.092 4.350 -0.023 0.000 0.197 99 E C 1.795 178.421 176.600 0.044 0.000 1.007 99 E CA 1.415 57.768 56.400 -0.078 0.000 0.849 99 E CB -0.224 29.423 29.700 -0.088 0.000 0.774 99 E HN 0.757 nan 8.360 nan 0.000 0.506 100 E N 0.962 121.188 120.200 0.043 0.000 2.033 100 E HA -0.047 4.289 4.350 -0.023 0.000 0.189 100 E C 1.981 178.759 176.600 0.296 0.000 0.979 100 E CA 0.409 56.930 56.400 0.202 0.000 0.802 100 E CB -0.302 29.539 29.700 0.235 0.000 0.763 100 E HN 0.083 nan 8.360 nan 0.000 0.449 101 L N 0.581 121.923 121.223 0.199 0.000 2.034 101 L HA -0.251 4.074 4.340 -0.023 0.000 0.217 101 L C 2.056 179.052 176.870 0.210 0.000 1.077 101 L CA 1.823 56.806 54.840 0.238 0.000 0.769 101 L CB -0.628 41.526 42.059 0.159 0.000 0.890 101 L HN 0.202 nan 8.230 nan 0.000 0.435 102 F N 0.168 120.135 119.950 0.028 0.000 2.075 102 F HA -0.231 4.285 4.527 -0.019 0.000 0.297 102 F C 2.541 178.375 175.800 0.058 0.000 1.113 102 F CA 2.141 60.160 58.000 0.031 0.000 1.218 102 F CB -0.329 38.657 39.000 -0.024 0.000 0.984 102 F HN 0.252 nan 8.300 nan 0.000 0.472 103 E N -0.731 119.638 120.200 0.281 0.000 2.051 103 E HA -0.268 4.067 4.350 -0.023 0.000 0.192 103 E C 2.121 178.644 176.600 -0.128 0.000 0.991 103 E CA 1.847 58.293 56.400 0.077 0.000 0.799 103 E CB -0.458 29.264 29.700 0.037 0.000 0.748 103 E HN 0.582 nan 8.360 nan 0.000 0.449 104 W N -0.044 121.194 121.300 -0.104 0.000 2.353 104 W HA -0.187 4.456 4.660 -0.028 0.000 0.319 104 W C 2.163 178.427 176.519 -0.425 0.000 1.207 104 W CA 1.248 58.450 57.345 -0.240 0.000 1.291 104 W CB -0.795 28.544 29.460 -0.202 0.000 1.159 104 W HN 0.143 nan 8.180 nan 0.000 0.478 105 F N 1.337 121.061 119.950 -0.377 0.000 2.087 105 F HA -0.396 4.122 4.527 -0.016 0.000 0.299 105 F C 2.421 178.011 175.800 -0.350 0.000 1.100 105 F CA 2.237 59.960 58.000 -0.462 0.000 1.226 105 F CB -0.620 38.180 39.000 -0.334 0.000 0.983 105 F HN -0.104 nan 8.300 nan 0.000 0.479 106 Q N 0.266 119.858 119.800 -0.346 0.000 2.079 106 Q HA -0.137 4.189 4.340 -0.023 0.000 0.200 106 Q C 2.719 178.519 176.000 -0.334 0.000 0.974 106 Q CA 1.517 57.074 55.803 -0.411 0.000 0.840 106 Q CB -1.313 27.145 28.738 -0.465 0.000 0.898 106 Q HN 0.647 nan 8.270 nan 0.000 0.430 107 S N 1.396 116.921 115.700 -0.291 0.000 2.381 107 S HA -0.197 4.259 4.470 -0.023 0.000 0.230 107 S C 2.016 176.502 174.600 -0.190 0.000 1.052 107 S CA 1.892 59.946 58.200 -0.243 0.000 1.068 107 S CB -0.559 62.459 63.200 -0.303 0.000 0.918 107 S HN 0.274 nan 8.310 nan 0.000 0.448 108 I N 0.176 120.586 120.570 -0.266 0.000 2.500 108 I HA -0.070 4.086 4.170 -0.023 0.000 0.252 108 I C 2.537 178.541 176.117 -0.188 0.000 1.142 108 I CA 0.762 61.953 61.300 -0.182 0.000 1.451 108 I CB -0.136 37.769 38.000 -0.158 0.000 1.093 108 I HN 0.355 nan 8.210 nan 0.000 0.430 109 R N 1.585 121.869 120.500 -0.359 0.000 2.105 109 R HA -0.228 4.098 4.340 -0.023 0.000 0.239 109 R C 2.301 178.562 176.300 -0.065 0.000 1.135 109 R CA 2.101 58.047 56.100 -0.258 0.000 0.967 109 R CB -0.266 29.673 30.300 -0.602 0.000 0.861 109 R HN 0.425 nan 8.270 nan 0.000 0.442 110 E N 1.079 121.182 120.200 -0.162 0.000 2.110 110 E HA -0.151 4.185 4.350 -0.023 0.000 0.193 110 E C 1.926 178.526 176.600 0.000 0.000 0.988 110 E CA 1.485 57.826 56.400 -0.098 0.000 0.804 110 E CB -0.646 28.976 29.700 -0.130 0.000 0.745 110 E HN 0.555 nan 8.360 nan 0.000 0.458 111 I N 1.494 122.054 120.570 -0.016 0.000 2.252 111 I HA -0.191 3.965 4.170 -0.023 0.000 0.245 111 I C 2.941 179.096 176.117 0.062 0.000 1.102 111 I CA 2.021 63.331 61.300 0.016 0.000 1.385 111 I CB -0.034 37.965 38.000 -0.001 0.000 1.064 111 I HN 0.516 nan 8.210 nan 0.000 0.414 112 T N -3.048 111.559 114.554 0.088 0.000 3.088 112 T HA -0.065 4.271 4.350 -0.023 0.000 0.259 112 T C 0.368 175.114 174.700 0.077 0.000 1.122 112 T CA -0.112 62.037 62.100 0.082 0.000 1.095 112 T CB -0.225 68.679 68.868 0.059 0.000 0.930 112 T HN 0.124 nan 8.240 nan 0.000 0.508 113 W N 0.000 121.269 121.300 -0.051 0.000 2.388 113 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 113 W CA 0.000 57.323 57.345 -0.037 0.000 1.226 113 W CB 0.000 29.432 29.460 -0.046 0.000 1.126 113 W HN 0.000 nan 8.180 nan 0.000 0.535