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 2i45_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THXXSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.581 176.600 -0.032 0.000 1.382 4 E CA 0.000 56.401 56.400 0.002 0.000 0.976 4 E CB 0.000 29.703 29.700 0.005 0.000 0.812 5 T N -0.830 113.701 114.554 -0.038 0.000 2.926 5 T HA 0.526 4.878 4.350 0.003 0.000 0.307 5 T C 0.748 175.393 174.700 -0.092 0.000 1.059 5 T CA -0.255 61.801 62.100 -0.074 0.000 1.122 5 T CB 0.659 69.495 68.868 -0.052 0.000 0.972 5 T HN 0.257 nan 8.240 nan 0.000 0.545 6 I N 3.774 124.240 120.570 -0.173 0.000 2.328 6 I HA 0.232 4.404 4.170 0.003 0.000 0.287 6 I C 0.763 176.810 176.117 -0.117 0.000 1.012 6 I CA -0.644 60.525 61.300 -0.219 0.000 1.195 6 I CB 0.909 38.618 38.000 -0.485 0.000 1.350 6 I HN 0.699 nan 8.210 nan 0.000 0.464 7 N N 6.674 125.394 118.700 0.033 0.000 2.402 7 N HA 0.037 4.779 4.740 0.003 0.000 0.259 7 N C 0.792 176.363 175.510 0.101 0.000 1.167 7 N CA -0.303 52.784 53.050 0.062 0.000 0.949 7 N CB 0.903 39.429 38.487 0.066 0.000 1.212 7 N HN 0.483 nan 8.380 nan 0.000 0.493 8 L N 4.768 126.006 121.223 0.025 0.000 1.970 8 L HA -0.149 4.193 4.340 0.003 0.000 0.212 8 L C 2.377 179.273 176.870 0.044 0.000 1.071 8 L CA 1.641 56.496 54.840 0.024 0.000 0.751 8 L CB -0.872 41.213 42.059 0.043 0.000 0.889 8 L HN 0.575 nan 8.230 nan 0.000 0.432 9 K N -0.874 119.544 120.400 0.029 0.000 2.059 9 K HA -0.289 4.032 4.320 0.003 0.000 0.212 9 K C 2.149 178.755 176.600 0.010 0.000 1.050 9 K CA 1.772 58.065 56.287 0.010 0.000 0.927 9 K CB -0.129 32.373 32.500 0.003 0.000 0.714 9 K HN 0.241 nan 8.250 nan 0.000 0.447 10 Q N 0.178 119.991 119.800 0.022 0.000 2.012 10 Q HA -0.214 4.128 4.340 0.003 0.000 0.211 10 Q C 1.992 177.968 176.000 -0.041 0.000 1.009 10 Q CA 1.918 57.712 55.803 -0.014 0.000 0.866 10 Q CB -0.319 28.414 28.738 -0.009 0.000 0.945 10 Q HN 0.487 nan 8.270 nan 0.000 0.414 11 H N -1.357 117.681 119.070 -0.052 0.000 2.357 11 H HA -0.101 4.457 4.556 0.003 0.000 0.301 11 H C 1.840 177.132 175.328 -0.061 0.000 1.082 11 H CA 1.213 57.228 56.048 -0.056 0.000 1.342 11 H CB 0.117 29.843 29.762 -0.059 0.000 1.389 11 H HN 0.183 nan 8.280 nan 0.000 0.511 12 L N 0.969 122.234 121.223 0.069 0.000 1.970 12 L HA -0.133 4.209 4.340 0.003 0.000 0.212 12 L C 2.886 179.728 176.870 -0.047 0.000 1.071 12 L CA 1.750 56.582 54.840 -0.013 0.000 0.751 12 L CB -1.476 40.563 42.059 -0.033 0.000 0.889 12 L HN 0.182 nan 8.230 nan 0.000 0.432 13 A N -0.689 122.106 122.820 -0.043 0.000 1.958 13 A HA -0.278 4.044 4.320 0.003 0.000 0.221 13 A C 2.469 180.015 177.584 -0.063 0.000 1.178 13 A CA 2.421 54.426 52.037 -0.055 0.000 0.642 13 A CB -0.929 18.043 19.000 -0.046 0.000 0.816 13 A HN 0.473 nan 8.150 nan 0.000 0.453 14 A N -0.371 122.410 122.820 -0.065 0.000 1.855 14 A HA 0.095 4.417 4.320 0.003 0.000 0.215 14 A C 1.390 178.935 177.584 -0.065 0.000 1.191 14 A CA 1.043 53.038 52.037 -0.069 0.000 0.613 14 A CB -0.485 18.462 19.000 -0.089 0.000 0.829 14 A HN 0.784 nan 8.150 nan 0.000 0.442 15 I N 0.197 120.730 120.570 -0.063 0.000 2.587 15 I HA 0.081 4.253 4.170 0.003 0.000 0.284 15 I C -0.218 175.830 176.117 -0.115 0.000 1.134 15 I CA 0.745 62.001 61.300 -0.072 0.000 1.410 15 I CB 0.525 38.491 38.000 -0.056 0.000 1.392 15 I HN 0.197 nan 8.210 nan 0.000 0.545 16 K N 6.354 126.694 120.400 -0.101 0.000 2.438 16 K HA 0.292 4.614 4.320 0.003 0.000 0.205 16 K C -0.399 176.129 176.600 -0.121 0.000 1.033 16 K CA -0.120 56.098 56.287 -0.114 0.000 1.089 16 K CB 1.051 33.512 32.500 -0.065 0.000 0.857 16 K HN 0.625 nan 8.250 nan 0.000 0.522 17 E N 0.328 120.450 120.200 -0.130 0.000 2.288 17 E HA 0.261 4.613 4.350 0.003 0.000 0.268 17 E C -0.749 175.761 176.600 -0.150 0.000 0.885 17 E CA -0.845 55.514 56.400 -0.067 0.000 0.767 17 E CB 1.302 31.024 29.700 0.037 0.000 1.220 17 E HN -0.056 nan 8.360 nan 0.000 0.427 18 Y N -0.458 119.875 120.300 0.056 0.000 2.357 18 Y HA -0.007 4.544 4.550 0.003 0.000 0.340 18 Y C 0.431 176.370 175.900 0.065 0.000 1.260 18 Y CA 0.390 58.478 58.100 -0.019 0.000 1.425 18 Y CB 0.382 38.892 38.460 0.083 0.000 1.326 18 Y HN 0.642 nan 8.280 nan 0.000 0.580 19 W N 0.297 121.654 121.300 0.095 0.000 4.435 19 W HA -0.243 4.418 4.660 0.002 0.000 0.351 19 W C -0.204 176.254 176.519 -0.100 0.000 1.319 19 W CA 0.208 57.494 57.345 -0.098 0.000 0.791 19 W CB -1.696 27.555 29.460 -0.348 0.000 2.419 19 W HN 0.405 nan 8.180 nan 0.000 1.406 20 Q N 0.359 120.189 119.800 0.049 0.000 2.674 20 Q HA 0.352 4.693 4.340 0.003 0.000 0.249 20 Q C -2.228 173.778 176.000 0.010 0.000 1.011 20 Q CA -1.768 54.058 55.803 0.037 0.000 0.734 20 Q CB 1.200 29.954 28.738 0.027 0.000 1.201 20 Q HN -0.214 nan 8.270 nan 0.000 0.498 21 P HA 0.056 nan 4.420 nan 0.000 0.276 21 P C -0.875 176.450 177.300 0.043 0.000 1.230 21 P CA -0.239 62.898 63.100 0.060 0.000 0.776 21 P CB 0.835 32.635 31.700 0.168 0.000 0.888 22 E N 3.099 123.313 120.200 0.022 0.000 2.130 22 E HA 0.268 4.620 4.350 0.003 0.000 0.284 22 E C -0.681 175.897 176.600 -0.038 0.000 1.018 22 E CA -0.603 55.802 56.400 0.009 0.000 0.817 22 E CB 0.268 29.989 29.700 0.034 0.000 1.078 22 E HN 0.333 nan 8.360 nan 0.000 0.396 23 I N 5.336 125.857 120.570 -0.080 0.000 2.440 23 I HA 0.322 4.493 4.170 0.003 0.000 0.294 23 I C 0.027 176.086 176.117 -0.096 0.000 0.995 23 I CA -0.322 60.857 61.300 -0.201 0.000 1.306 23 I CB 1.154 39.016 38.000 -0.230 0.000 1.407 23 I HN 0.483 nan 8.210 nan 0.000 0.501 24 I N 5.188 125.718 120.570 -0.066 0.000 2.548 24 I HA 0.287 4.459 4.170 0.003 0.000 0.287 24 I C -0.971 175.220 176.117 0.123 0.000 1.103 24 I CA -0.540 60.762 61.300 0.003 0.000 1.049 24 I CB 1.901 39.858 38.000 -0.070 0.000 1.232 24 I HN 0.534 nan 8.210 nan 0.000 0.429 25 N N 4.723 123.475 118.700 0.087 0.000 2.405 25 N HA 0.671 5.413 4.740 0.003 0.000 0.299 25 N C -0.941 174.657 175.510 0.146 0.000 1.075 25 N CA -0.696 52.432 53.050 0.130 0.000 0.884 25 N CB 1.563 40.081 38.487 0.051 0.000 1.194 25 N HN 0.417 nan 8.380 nan 0.000 0.491 26 R N 1.569 122.209 120.500 0.234 0.000 3.130 26 R HA 0.214 4.556 4.340 0.003 0.000 0.261 26 R C -0.653 175.863 176.300 0.361 0.000 1.683 26 R CA -0.296 55.961 56.100 0.262 0.000 1.095 26 R CB -0.295 30.213 30.300 0.347 0.000 1.421 26 R HN 0.803 nan 8.270 nan 0.000 0.454 27 H N 0.238 119.393 119.070 0.141 0.000 1.452 27 H HA -0.223 4.334 4.556 0.003 0.000 0.090 27 H C 1.090 176.424 175.328 0.010 0.000 0.642 27 H CA 1.808 57.911 56.048 0.092 0.000 1.901 27 H CB -1.171 28.672 29.762 0.136 0.000 2.257 27 H HN 0.631 nan 8.280 nan 0.000 0.961 28 G N 1.106 109.930 108.800 0.040 0.000 2.471 28 G HA2 0.050 4.012 3.960 0.003 0.000 0.219 28 G HA3 0.050 4.012 3.960 0.003 0.000 0.219 28 G C 0.256 174.912 174.900 -0.407 0.000 1.125 28 G CA 0.676 45.601 45.100 -0.292 0.000 0.775 28 G HN 0.146 nan 8.290 nan 0.000 0.548 29 F N 0.388 120.343 119.950 0.009 0.000 2.408 29 F HA 0.428 4.958 4.527 0.005 0.000 0.344 29 F C 0.578 176.292 175.800 -0.143 0.000 1.112 29 F CA -0.741 57.172 58.000 -0.145 0.000 1.096 29 F CB 1.472 40.308 39.000 -0.273 0.000 1.129 29 F HN -0.126 nan 8.300 nan 0.000 0.486 30 Q N 3.421 123.193 119.800 -0.047 0.000 2.278 30 Q HA 0.406 4.748 4.340 0.003 0.000 0.257 30 Q C -1.430 174.466 176.000 -0.174 0.000 0.928 30 Q CA -0.519 55.264 55.803 -0.034 0.000 0.932 30 Q CB 1.118 29.862 28.738 0.010 0.000 1.221 30 Q HN 0.543 nan 8.270 nan 0.000 0.434 31 F N 2.149 122.090 119.950 -0.015 0.000 2.443 31 F HA 0.374 4.903 4.527 0.003 0.000 0.335 31 F C 0.395 176.106 175.800 -0.149 0.000 1.104 31 F CA -0.683 57.309 58.000 -0.013 0.000 1.013 31 F CB 1.217 40.190 39.000 -0.046 0.000 1.136 31 F HN 0.398 nan 8.300 nan 0.000 0.470 32 H N 4.068 123.217 119.070 0.132 0.000 2.505 32 H HA 0.479 5.036 4.556 0.002 0.000 0.338 32 H C -1.223 174.129 175.328 0.040 0.000 1.057 32 H CA -0.834 55.249 56.048 0.059 0.000 1.202 32 H CB 2.215 31.983 29.762 0.011 0.000 1.466 32 H HN 0.365 nan 8.280 nan 0.000 0.499 33 L N 3.999 125.281 121.223 0.099 0.000 2.325 33 L HA 0.382 4.724 4.340 0.003 0.000 0.281 33 L C -0.245 176.621 176.870 -0.006 0.000 1.004 33 L CA -0.625 54.233 54.840 0.030 0.000 0.823 33 L CB 1.614 43.673 42.059 -0.000 0.000 1.236 33 L HN 0.346 nan 8.230 nan 0.000 0.415 34 V N 0.442 120.318 119.914 -0.064 0.000 3.114 34 V HA 0.650 4.772 4.120 0.003 0.000 0.308 34 V C -0.688 175.278 176.094 -0.214 0.000 1.168 34 V CA -1.228 60.986 62.300 -0.143 0.000 1.015 34 V CB 2.098 33.803 31.823 -0.197 0.000 1.050 34 V HN 0.568 nan 8.190 nan 0.000 0.433 35 K N 2.080 122.309 120.400 -0.285 0.000 2.164 35 K HA 0.789 5.111 4.320 0.003 0.000 0.258 35 K C -1.699 174.708 176.600 -0.320 0.000 0.951 35 K CA -0.744 55.373 56.287 -0.282 0.000 0.844 35 K CB 1.938 34.197 32.500 -0.403 0.000 1.099 35 K HN 0.316 nan 8.250 nan 0.000 0.435 36 L N 2.650 123.712 121.223 -0.269 0.000 2.334 36 L HA 0.573 4.915 4.340 0.003 0.000 0.273 36 L C -0.982 175.813 176.870 -0.125 0.000 1.013 36 L CA -0.763 53.760 54.840 -0.529 0.000 0.816 36 L CB 1.332 43.052 42.059 -0.565 0.000 1.278 36 L HN 0.513 nan 8.230 nan 0.000 0.431 37 L N 1.468 122.617 121.223 -0.124 0.000 2.472 37 L HA 0.883 5.225 4.340 0.003 0.000 0.260 37 L C 0.169 177.178 176.870 0.231 0.000 0.963 37 L CA 0.839 55.584 54.840 -0.157 0.000 0.829 37 L CB 1.678 43.275 42.059 -0.770 0.000 1.348 37 L HN 0.767 nan 8.230 nan 0.000 0.408 38 G N 3.748 112.619 108.800 0.118 0.000 2.554 38 G HA2 -0.023 3.939 3.960 0.003 0.000 0.253 38 G HA3 -0.023 3.939 3.960 0.003 0.000 0.253 38 G C -0.725 174.282 174.900 0.178 0.000 1.172 38 G CA 0.746 45.906 45.100 0.100 0.000 0.950 38 G HN 1.554 nan 8.290 nan 0.000 0.557 39 D N -2.809 117.660 120.400 0.114 0.000 2.694 39 D HA 0.557 5.199 4.640 0.003 0.000 0.260 39 D C -1.112 174.977 176.300 -0.352 0.000 1.250 39 D CA -0.646 53.382 54.000 0.048 0.000 0.763 39 D CB 0.426 41.186 40.800 -0.066 0.000 1.311 39 D HN 0.672 nan 8.370 nan 0.000 0.420 40 Y N 1.227 121.158 120.300 -0.615 0.000 2.629 40 Y HA 0.554 5.106 4.550 0.003 0.000 0.282 40 Y C 1.093 176.749 175.900 -0.407 0.000 0.994 40 Y CA 0.412 58.121 58.100 -0.651 0.000 1.126 40 Y CB 1.154 39.033 38.460 -0.970 0.000 1.187 40 Y HN 0.995 nan 8.280 nan 0.000 0.600 41 G N 0.311 108.941 108.800 -0.282 0.000 2.575 41 G HA2 -0.326 3.636 3.960 0.003 0.000 0.267 41 G HA3 -0.326 3.636 3.960 0.003 0.000 0.267 41 G C -0.592 173.984 174.900 -0.540 0.000 1.264 41 G CA -0.139 44.768 45.100 -0.322 0.000 0.935 41 G HN 0.279 nan 8.290 nan 0.000 0.568 42 W N 0.259 121.392 121.300 -0.278 0.000 2.570 42 W HA 0.789 5.450 4.660 0.002 0.000 0.337 42 W C 0.402 176.634 176.519 -0.479 0.000 1.067 42 W CA -0.341 56.852 57.345 -0.254 0.000 1.229 42 W CB 1.329 30.712 29.460 -0.128 0.000 1.355 42 W HN 0.797 nan 8.180 nan 0.000 0.555 43 H N -0.710 118.342 119.070 -0.031 0.000 2.931 43 H HA 0.627 5.184 4.556 0.002 0.000 0.331 43 H C 0.184 175.509 175.328 -0.005 0.000 1.273 43 H CA -0.708 55.298 56.048 -0.070 0.000 1.171 43 H CB 2.064 31.722 29.762 -0.173 0.000 1.898 43 H HN 0.275 nan 8.280 nan 0.000 0.562 44 T N -1.716 112.910 114.554 0.121 0.000 3.409 44 T HA 0.138 4.490 4.350 0.003 0.000 0.242 44 T C -0.925 173.541 174.700 -0.390 0.000 1.000 44 T CA 0.430 62.511 62.100 -0.033 0.000 1.180 44 T CB -0.067 68.828 68.868 0.045 0.000 1.210 44 T HN 0.981 nan 8.240 nan 0.000 0.373 49 D N 1.781 122.199 120.400 0.031 0.000 2.390 49 D HA 0.429 5.071 4.640 0.003 0.000 0.236 49 D C -0.307 175.982 176.300 -0.019 0.000 1.189 49 D CA 0.698 54.715 54.000 0.028 0.000 0.887 49 D CB 0.382 41.198 40.800 0.027 0.000 1.198 49 D HN 0.455 nan 8.370 nan 0.000 0.444 50 K N -0.068 120.318 120.400 -0.025 0.000 2.435 50 K HA 0.543 4.865 4.320 0.003 0.000 0.251 50 K C -1.214 175.380 176.600 -0.010 0.000 0.954 50 K CA -0.977 55.271 56.287 -0.065 0.000 0.820 50 K CB 2.412 34.804 32.500 -0.179 0.000 1.292 50 K HN 0.066 nan 8.250 nan 0.000 0.436 51 V N 3.603 123.514 119.914 -0.006 0.000 2.384 51 V HA 0.385 4.507 4.120 0.003 0.000 0.287 51 V C -0.360 175.767 176.094 0.056 0.000 1.020 51 V CA -0.872 61.444 62.300 0.027 0.000 0.850 51 V CB 0.919 32.750 31.823 0.013 0.000 0.987 51 V HN 0.515 nan 8.190 nan 0.000 0.436 52 L N 5.410 126.682 121.223 0.081 0.000 2.322 52 L HA 0.617 4.959 4.340 0.003 0.000 0.281 52 L C -0.932 176.045 176.870 0.178 0.000 1.014 52 L CA -0.345 54.552 54.840 0.095 0.000 0.815 52 L CB 1.752 43.847 42.059 0.059 0.000 1.247 52 L HN 0.616 nan 8.230 nan 0.000 0.421 53 F N 2.963 122.915 119.950 0.004 0.000 2.507 53 F HA 0.644 5.172 4.527 0.002 0.000 0.328 53 F C -0.249 175.550 175.800 -0.002 0.000 1.136 53 F CA -1.238 56.764 58.000 0.004 0.000 0.930 53 F CB 1.573 40.579 39.000 0.010 0.000 1.166 53 F HN 0.463 nan 8.300 nan 0.000 0.436 54 A N 6.148 128.710 122.820 -0.430 0.000 2.666 54 A HA 0.500 4.821 4.320 0.003 0.000 0.312 54 A C 0.549 177.680 177.584 -0.755 0.000 1.471 54 A CA -0.234 51.548 52.037 -0.424 0.000 1.134 54 A CB -0.425 18.464 19.000 -0.184 0.000 1.129 54 A HN 0.766 nan 8.150 nan 0.000 0.539 55 V N 1.808 121.238 119.914 -0.806 0.000 2.358 55 V HA -0.153 3.969 4.120 0.003 0.000 0.246 55 V C 2.145 178.036 176.094 -0.339 0.000 1.047 55 V CA 2.470 64.346 62.300 -0.706 0.000 1.035 55 V CB -0.394 31.176 31.823 -0.423 0.000 0.658 55 V HN 0.976 nan 8.190 nan 0.000 0.452 56 E N -1.083 118.973 120.200 -0.240 0.000 2.444 56 E HA 0.204 4.556 4.350 0.003 0.000 0.203 56 E C 1.486 178.028 176.600 -0.095 0.000 0.847 56 E CA 0.657 56.975 56.400 -0.138 0.000 1.142 56 E CB 0.835 30.475 29.700 -0.100 0.000 1.125 56 E HN 0.481 nan 8.360 nan 0.000 0.521 57 G N 0.285 109.033 108.800 -0.086 0.000 2.945 57 G HA2 0.229 4.191 3.960 0.003 0.000 0.156 57 G HA3 0.229 4.191 3.960 0.003 0.000 0.156 57 G C -0.333 174.530 174.900 -0.060 0.000 1.375 57 G CA -0.276 44.791 45.100 -0.055 0.000 1.039 57 G HN 0.066 nan 8.290 nan 0.000 0.586 61 V N 2.951 122.785 119.914 -0.133 0.000 2.326 61 V HA 0.336 4.458 4.120 0.003 0.000 0.281 61 V C -0.774 175.024 176.094 -0.494 0.000 1.015 61 V CA -0.764 61.373 62.300 -0.270 0.000 0.823 61 V CB 1.265 32.916 31.823 -0.286 0.000 1.009 61 V HN 0.840 nan 8.190 nan 0.000 0.436 62 D N 4.116 124.283 120.400 -0.389 0.000 2.443 62 D HA 0.278 4.920 4.640 0.003 0.000 0.239 62 D C -0.371 175.726 176.300 -0.339 0.000 1.136 62 D CA 0.577 54.398 54.000 -0.299 0.000 0.879 62 D CB 0.852 41.539 40.800 -0.189 0.000 1.195 62 D HN 0.241 nan 8.370 nan 0.000 0.443 63 F N 0.048 120.188 119.950 0.316 0.000 2.470 63 F HA 0.404 4.932 4.527 0.002 0.000 0.329 63 F C 1.463 177.521 175.800 0.429 0.000 1.072 63 F CA -1.060 57.170 58.000 0.384 0.000 0.989 63 F CB 1.178 40.302 39.000 0.207 0.000 1.193 63 F HN 0.360 nan 8.300 nan 0.000 0.481 64 A N 0.934 124.052 122.820 0.498 0.000 1.892 64 A HA -0.224 4.098 4.320 0.003 0.000 0.218 64 A C 1.477 179.112 177.584 0.085 0.000 1.188 64 A CA 2.078 54.151 52.037 0.061 0.000 0.631 64 A CB -1.029 17.943 19.000 -0.047 0.000 0.822 64 A HN 0.791 nan 8.150 nan 0.000 0.447 65 D N -1.605 118.884 120.400 0.147 0.000 2.494 65 D HA 0.317 4.959 4.640 0.003 0.000 0.249 65 D C 1.056 177.433 176.300 0.129 0.000 1.223 65 D CA 0.781 54.835 54.000 0.090 0.000 0.865 65 D CB -0.906 39.925 40.800 0.052 0.000 0.974 65 D HN 0.824 nan 8.370 nan 0.000 0.491 66 G N -1.123 107.790 108.800 0.189 0.000 2.234 66 G HA2 -0.227 3.735 3.960 0.003 0.000 0.260 66 G HA3 -0.227 3.735 3.960 0.003 0.000 0.260 66 G C 0.747 175.783 174.900 0.227 0.000 0.987 66 G CA 0.064 45.276 45.100 0.188 0.000 0.625 66 G HN 0.854 nan 8.290 nan 0.000 0.532 67 G N -0.363 108.615 108.800 0.297 0.000 2.630 67 G HA2 0.527 4.489 3.960 0.003 0.000 0.236 67 G HA3 0.527 4.489 3.960 0.003 0.000 0.236 67 G C 0.120 175.303 174.900 0.471 0.000 1.248 67 G CA 1.276 46.595 45.100 0.365 0.000 0.844 67 G HN 1.161 nan 8.290 nan 0.000 0.588 71 I N 3.773 124.358 120.570 0.024 0.000 2.502 71 I HA 0.367 4.538 4.170 0.003 0.000 0.276 71 I C 0.652 176.774 176.117 0.009 0.000 1.057 71 I CA -0.781 60.536 61.300 0.028 0.000 1.163 71 I CB 0.794 38.809 38.000 0.024 0.000 1.288 71 I HN 0.349 nan 8.210 nan 0.000 0.479 72 R N 2.830 123.341 120.500 0.018 0.000 2.583 72 R HA 0.282 4.624 4.340 0.003 0.000 0.268 72 R C 0.280 176.579 176.300 -0.002 0.000 1.101 72 R CA -0.768 55.335 56.100 0.006 0.000 1.180 72 R CB 1.152 31.461 30.300 0.015 0.000 1.128 72 R HN 0.527 nan 8.270 nan 0.000 0.568 73 E N 0.137 120.325 120.200 -0.020 0.000 2.502 73 E HA -0.041 4.311 4.350 0.003 0.000 0.261 73 E C 0.439 177.049 176.600 0.017 0.000 0.974 73 E CA 1.063 57.438 56.400 -0.042 0.000 0.936 73 E CB 0.210 29.886 29.700 -0.040 0.000 0.926 73 E HN 0.769 nan 8.360 nan 0.000 0.459 74 G N 3.302 112.128 108.800 0.043 0.000 2.143 74 G HA2 -0.284 3.677 3.960 0.003 0.000 0.248 74 G HA3 -0.284 3.677 3.960 0.003 0.000 0.248 74 G C 0.062 175.147 174.900 0.307 0.000 0.991 74 G CA 0.527 45.773 45.100 0.244 0.000 0.689 74 G HN 0.588 nan 8.290 nan 0.000 0.522 78 V N -0.391 119.566 119.914 0.073 0.000 2.495 78 V HA 0.825 4.947 4.120 0.003 0.000 0.298 78 V C -0.886 175.259 176.094 0.085 0.000 1.031 78 V CA -0.616 61.722 62.300 0.063 0.000 0.871 78 V CB 1.361 33.211 31.823 0.044 0.000 0.988 78 V HN 1.135 nan 8.190 nan 0.000 0.432 79 V N 8.675 128.634 119.914 0.075 0.000 2.318 79 V HA 0.420 4.542 4.120 0.003 0.000 0.271 79 V C -1.820 174.322 176.094 0.080 0.000 1.030 79 V CA -1.544 60.803 62.300 0.078 0.000 0.844 79 V CB 1.223 33.029 31.823 -0.029 0.000 1.015 79 V HN 0.917 nan 8.190 nan 0.000 0.460 80 P HA -0.002 nan 4.420 nan 0.000 0.267 80 P C -0.208 177.150 177.300 0.098 0.000 1.201 80 P CA -0.259 62.875 63.100 0.057 0.000 0.775 80 P CB 0.811 32.520 31.700 0.015 0.000 0.854 81 K N 1.380 121.842 120.400 0.104 0.000 2.524 81 K HA 0.048 4.370 4.320 0.003 0.000 0.279 81 K C 0.373 177.021 176.600 0.080 0.000 0.993 81 K CA 0.855 57.224 56.287 0.137 0.000 1.030 81 K CB -0.336 32.217 32.500 0.087 0.000 0.891 81 K HN 0.509 nan 8.250 nan 0.000 0.488 82 S N 0.188 115.923 115.700 0.058 0.000 2.659 82 S HA -0.121 4.350 4.470 0.003 0.000 0.264 82 S C -0.299 174.324 174.600 0.039 0.000 1.310 82 S CA 0.542 58.765 58.200 0.037 0.000 1.262 82 S CB -1.023 62.202 63.200 0.043 0.000 1.548 82 S HN 0.425 nan 8.310 nan 0.000 0.657 83 V N 3.242 123.184 119.914 0.046 0.000 2.385 83 V HA 0.522 4.644 4.120 0.003 0.000 0.269 83 V C 0.815 177.046 176.094 0.229 0.000 1.043 83 V CA 0.033 62.405 62.300 0.120 0.000 0.906 83 V CB 1.524 33.420 31.823 0.122 0.000 0.995 83 V HN 0.546 nan 8.190 nan 0.000 0.467 84 S N 6.508 122.353 115.700 0.242 0.000 2.563 84 S HA 0.117 4.589 4.470 0.003 0.000 0.294 84 S C -0.180 174.761 174.600 0.569 0.000 1.279 84 S CA 0.042 58.445 58.200 0.338 0.000 1.069 84 S CB -0.194 63.133 63.200 0.213 0.000 0.828 84 S HN 1.047 nan 8.310 nan 0.000 0.497 85 H N 2.766 122.071 119.070 0.391 0.000 2.948 85 H HA 0.534 5.091 4.556 0.002 0.000 0.315 85 H C -1.294 174.050 175.328 0.027 0.000 1.360 85 H CA -1.212 55.005 56.048 0.281 0.000 1.125 85 H CB 1.028 30.854 29.762 0.106 0.000 1.844 85 H HN 0.621 nan 8.280 nan 0.000 0.529 86 R N 1.698 121.952 120.500 -0.410 0.000 2.625 86 R HA 0.279 4.621 4.340 0.003 0.000 0.286 86 R C -3.264 172.809 176.300 -0.379 0.000 1.406 86 R CA -1.628 54.037 56.100 -0.726 0.000 1.052 86 R CB 1.726 30.948 30.300 -1.797 0.000 1.203 86 R HN 0.493 nan 8.270 nan 0.000 0.502 87 P HA 0.276 nan 4.420 nan 0.000 0.279 87 P C -1.085 176.256 177.300 0.068 0.000 1.239 87 P CA -0.231 62.855 63.100 -0.022 0.000 0.789 87 P CB 1.162 32.887 31.700 0.042 0.000 0.933 88 R N 0.084 120.604 120.500 0.033 0.000 2.734 88 R HA 0.782 5.123 4.340 0.003 0.000 0.271 88 R C -1.515 174.807 176.300 0.037 0.000 1.021 88 R CA -1.006 55.142 56.100 0.081 0.000 0.893 88 R CB 0.975 31.270 30.300 -0.008 0.000 1.244 88 R HN 0.332 nan 8.270 nan 0.000 0.464 89 S N -0.115 115.615 115.700 0.051 0.000 2.720 89 S HA 0.127 4.598 4.470 0.003 0.000 0.278 89 S C 0.002 174.601 174.600 -0.002 0.000 1.172 89 S CA -0.610 57.593 58.200 0.004 0.000 1.019 89 S CB 1.851 65.038 63.200 -0.022 0.000 1.049 89 S HN 0.828 nan 8.310 nan 0.000 0.483 90 E N 3.698 123.892 120.200 -0.010 0.000 2.110 90 E HA 0.046 4.398 4.350 0.003 0.000 0.193 90 E C 0.857 177.444 176.600 -0.021 0.000 0.988 90 E CA 1.648 58.040 56.400 -0.013 0.000 0.804 90 E CB 0.141 29.834 29.700 -0.010 0.000 0.745 90 E HN 0.670 nan 8.360 nan 0.000 0.458 91 N N -0.978 117.710 118.700 -0.020 0.000 2.184 91 N HA 0.215 4.957 4.740 0.003 0.000 0.234 91 N C -0.856 174.647 175.510 -0.011 0.000 1.282 91 N CA 0.662 53.700 53.050 -0.020 0.000 0.877 91 N CB 1.638 40.119 38.487 -0.010 0.000 1.184 91 N HN 0.159 nan 8.380 nan 0.000 0.510 92 G N 1.343 110.136 108.800 -0.013 0.000 3.067 92 G HA2 -0.116 3.846 3.960 0.003 0.000 0.686 92 G HA3 -0.116 3.846 3.960 0.003 0.000 0.686 92 G C -1.008 173.911 174.900 0.031 0.000 1.119 92 G CA -0.610 44.521 45.100 0.052 0.000 0.790 92 G HN 0.253 nan 8.290 nan 0.000 0.605 93 C N 2.487 121.797 119.300 0.017 0.000 2.686 93 C HA 0.837 5.299 4.460 0.003 0.000 0.318 93 C C 0.450 175.385 174.990 -0.092 0.000 1.160 93 C CA -0.063 58.920 59.018 -0.058 0.000 1.396 93 C CB 1.276 28.963 27.740 -0.089 0.000 1.924 93 C HN 1.276 nan 8.230 nan 0.000 0.471 94 S N 4.306 119.931 115.700 -0.125 0.000 2.452 94 S HA 0.612 5.084 4.470 0.003 0.000 0.284 94 S C -0.623 173.867 174.600 -0.183 0.000 1.171 94 S CA -0.373 57.735 58.200 -0.153 0.000 1.064 94 S CB 1.034 64.148 63.200 -0.143 0.000 0.967 94 S HN 0.766 nan 8.310 nan 0.000 0.484 95 L N 4.638 125.765 121.223 -0.161 0.000 2.362 95 L HA 0.742 5.084 4.340 0.003 0.000 0.275 95 L C -1.124 175.706 176.870 -0.066 0.000 0.998 95 L CA -0.506 54.249 54.840 -0.142 0.000 0.820 95 L CB 1.516 43.498 42.059 -0.129 0.000 1.270 95 L HN 0.393 nan 8.230 nan 0.000 0.415 96 V N 5.974 125.879 119.914 -0.015 0.000 2.435 96 V HA 0.497 4.619 4.120 0.003 0.000 0.290 96 V C -0.316 175.863 176.094 0.141 0.000 1.030 96 V CA -0.445 61.919 62.300 0.107 0.000 0.881 96 V CB 1.589 33.534 31.823 0.204 0.000 0.983 96 V HN 0.728 nan 8.190 nan 0.000 0.445 97 L N 5.942 127.257 121.223 0.153 0.000 2.376 97 L HA 0.628 4.970 4.340 0.003 0.000 0.275 97 L C -0.870 176.054 176.870 0.090 0.000 0.987 97 L CA -0.239 54.660 54.840 0.098 0.000 0.828 97 L CB 1.453 43.535 42.059 0.039 0.000 1.249 97 L HN 0.545 nan 8.230 nan 0.000 0.409 98 I N 3.954 124.521 120.570 -0.006 0.000 2.354 98 I HA 0.423 4.595 4.170 0.003 0.000 0.292 98 I C -0.126 175.938 176.117 -0.087 0.000 0.989 98 I CA -0.388 60.813 61.300 -0.165 0.000 1.188 98 I CB 1.607 39.465 38.000 -0.237 0.000 1.342 98 I HN 0.606 nan 8.210 nan 0.000 0.457 99 E N 3.745 123.898 120.200 -0.078 0.000 2.393 99 E HA 0.549 4.901 4.350 0.003 0.000 0.265 99 E C -0.822 175.761 176.600 -0.029 0.000 0.941 99 E CA -0.781 55.597 56.400 -0.036 0.000 0.801 99 E CB 2.795 32.493 29.700 -0.003 0.000 1.313 99 E HN 0.333 nan 8.360 nan 0.000 0.435 100 L N 0.732 121.917 121.223 -0.064 0.000 2.674 100 L HA 0.461 4.803 4.340 0.003 0.000 0.182 100 L C 0.785 177.591 176.870 -0.107 0.000 1.867 100 L CA 0.923 55.677 54.840 -0.142 0.000 2.994 100 L CB -0.496 41.480 42.059 -0.139 0.000 2.945 100 L HN 0.825 nan 8.230 nan 0.000 0.729 101 S N 0.000 115.641 115.700 -0.098 0.000 2.498 101 S HA 0.000 4.472 4.470 0.003 0.000 0.327 101 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 101 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517