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 2a4c_1_A DATA FIRST_RESID 0 DATA SEQUENCE SGWVWNQFFV IEEYTGPDPV LVGRLHSDID SGDGNIKYIL SGEGAGTIFV DATA SEQUENCE IDDKSGNIHA TKTLDREERA QYTLMAQAVD RDTNRPLEPP SEFIVKVQD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.619 174.600 0.032 0.000 1.055 0 S CA 0.000 58.245 58.200 0.076 0.000 1.107 0 S CB 0.000 63.270 63.200 0.117 0.000 0.593 1 G N -0.539 108.202 108.800 -0.099 0.000 3.233 1 G HA2 0.304 4.263 3.960 -0.002 0.000 0.227 1 G HA3 0.304 4.263 3.960 -0.002 0.000 0.227 1 G C -0.150 174.639 174.900 -0.184 0.000 1.175 1 G CA -0.689 44.326 45.100 -0.141 0.000 0.781 1 G HN 0.473 nan 8.290 nan 0.000 0.542 2 W N 0.067 121.306 121.300 -0.103 0.000 2.181 2 W HA 0.387 5.046 4.660 -0.002 0.000 0.335 2 W C -0.107 176.161 176.519 -0.417 0.000 1.310 2 W CA -0.672 56.483 57.345 -0.317 0.000 1.226 2 W CB 1.160 30.471 29.460 -0.248 0.000 1.155 2 W HN -0.216 nan 8.180 nan 0.000 0.565 3 V N 4.326 124.083 119.914 -0.262 0.000 2.313 3 V HA 0.102 4.221 4.120 -0.002 0.000 0.278 3 V C -0.622 175.281 176.094 -0.318 0.000 1.017 3 V CA -0.590 61.586 62.300 -0.207 0.000 0.823 3 V CB 0.265 32.021 31.823 -0.112 0.000 1.010 3 V HN 0.782 nan 8.190 nan 0.000 0.443 4 W N 2.417 123.751 121.300 0.057 0.000 3.008 4 W HA 0.201 4.861 4.660 -0.001 0.000 0.355 4 W C 1.430 177.890 176.519 -0.098 0.000 1.095 4 W CA -0.425 56.915 57.345 -0.007 0.000 1.738 4 W CB 0.504 29.953 29.460 -0.018 0.000 1.091 4 W HN 0.655 nan 8.180 nan 0.000 0.574 5 N N 1.977 120.712 118.700 0.059 0.000 2.558 5 N HA 0.028 4.767 4.740 -0.002 0.000 0.281 5 N C -0.541 174.868 175.510 -0.167 0.000 1.219 5 N CA -0.045 52.950 53.050 -0.093 0.000 0.942 5 N CB -0.337 38.157 38.487 0.013 0.000 1.241 5 N HN 0.335 nan 8.380 nan 0.000 0.511 6 Q N 0.015 119.694 119.800 -0.203 0.000 2.304 6 Q HA 0.419 4.758 4.340 -0.002 0.000 0.270 6 Q C -1.126 174.759 176.000 -0.191 0.000 1.035 6 Q CA -0.786 54.917 55.803 -0.168 0.000 0.781 6 Q CB 1.076 29.812 28.738 -0.003 0.000 1.261 6 Q HN 0.040 nan 8.270 nan 0.000 0.444 7 F N 1.937 121.956 119.950 0.115 0.000 2.348 7 F HA 0.677 5.203 4.527 -0.002 0.000 0.308 7 F C 0.198 176.037 175.800 0.065 0.000 1.175 7 F CA -0.873 57.113 58.000 -0.023 0.000 1.080 7 F CB 0.731 39.667 39.000 -0.107 0.000 1.341 7 F HN 0.611 nan 8.300 nan 0.000 0.518 8 F N -0.734 119.399 119.950 0.305 0.000 2.645 8 F HA 0.748 5.275 4.527 -0.001 0.000 0.310 8 F C -1.476 174.437 175.800 0.188 0.000 1.102 8 F CA -1.935 56.189 58.000 0.206 0.000 0.952 8 F CB 0.878 39.971 39.000 0.156 0.000 1.326 8 F HN 0.346 nan 8.300 nan 0.000 0.456 9 V N 0.977 121.198 119.914 0.513 0.000 2.638 9 V HA 0.626 4.745 4.120 -0.002 0.000 0.306 9 V C -0.769 175.562 176.094 0.394 0.000 1.052 9 V CA -0.873 61.676 62.300 0.416 0.000 0.885 9 V CB 1.540 33.526 31.823 0.272 0.000 0.999 9 V HN 0.813 nan 8.190 nan 0.000 0.424 10 I N 3.352 124.149 120.570 0.377 0.000 2.452 10 I HA 0.255 4.424 4.170 -0.002 0.000 0.287 10 I C 1.683 177.820 176.117 0.034 0.000 1.079 10 I CA 0.399 61.776 61.300 0.129 0.000 1.387 10 I CB 0.485 38.460 38.000 -0.041 0.000 1.404 10 I HN 0.919 nan 8.210 nan 0.000 0.522 11 E N 4.520 124.723 120.200 0.004 0.000 2.068 11 E HA -0.284 4.065 4.350 -0.002 0.000 0.207 11 E C 1.194 177.769 176.600 -0.043 0.000 1.032 11 E CA 2.325 58.728 56.400 0.006 0.000 0.839 11 E CB 0.108 29.805 29.700 -0.005 0.000 0.758 11 E HN 0.745 nan 8.360 nan 0.000 0.457 12 E N -0.674 119.423 120.200 -0.170 0.000 2.533 12 E HA -0.148 4.201 4.350 -0.002 0.000 0.201 12 E C 0.797 177.314 176.600 -0.138 0.000 1.097 12 E CA 0.800 57.091 56.400 -0.182 0.000 0.887 12 E CB -0.215 29.344 29.700 -0.235 0.000 0.855 12 E HN 0.513 nan 8.360 nan 0.000 0.540 13 Y N 0.802 121.135 120.300 0.055 0.000 2.444 13 Y HA 0.097 4.647 4.550 -0.001 0.000 0.252 13 Y C 1.185 177.113 175.900 0.045 0.000 1.091 13 Y CA -0.306 57.825 58.100 0.051 0.000 1.276 13 Y CB 0.674 39.174 38.460 0.066 0.000 1.170 13 Y HN 0.056 nan 8.280 nan 0.000 0.517 14 T N -0.709 113.953 114.554 0.181 0.000 2.860 14 T HA 0.622 4.972 4.350 -0.002 0.000 0.299 14 T C 0.548 175.295 174.700 0.078 0.000 1.045 14 T CA 0.296 62.462 62.100 0.112 0.000 1.071 14 T CB 1.619 70.533 68.868 0.078 0.000 0.985 14 T HN 0.389 nan 8.240 nan 0.000 0.537 15 G N 0.937 109.766 108.800 0.048 0.000 2.336 15 G HA2 0.424 4.383 3.960 -0.002 0.000 0.286 15 G HA3 0.424 4.383 3.960 -0.002 0.000 0.286 15 G C -2.649 172.260 174.900 0.015 0.000 1.269 15 G CA -0.384 44.736 45.100 0.033 0.000 0.873 15 G HN 0.466 nan 8.290 nan 0.000 0.494 16 P HA 0.152 nan 4.420 nan 0.000 0.233 16 P C -0.441 176.858 177.300 -0.001 0.000 1.167 16 P CA 0.671 63.771 63.100 -0.001 0.000 0.770 16 P CB 0.136 31.836 31.700 -0.000 0.000 0.837 17 D N 1.730 122.135 120.400 0.010 0.000 2.280 17 D HA 0.261 4.900 4.640 -0.002 0.000 0.243 17 D C -2.306 174.006 176.300 0.020 0.000 1.129 17 D CA -1.858 52.147 54.000 0.008 0.000 0.848 17 D CB 0.271 41.079 40.800 0.013 0.000 1.107 17 D HN 0.066 nan 8.370 nan 0.000 0.471 18 P HA -0.001 nan 4.420 nan 0.000 0.263 18 P C -0.548 176.835 177.300 0.137 0.000 1.195 18 P CA -0.108 63.022 63.100 0.051 0.000 0.762 18 P CB 0.548 32.222 31.700 -0.043 0.000 0.799 19 V N 4.061 124.071 119.914 0.160 0.000 2.483 19 V HA 0.264 4.383 4.120 -0.002 0.000 0.295 19 V C 0.344 176.474 176.094 0.060 0.000 1.035 19 V CA -1.190 61.182 62.300 0.120 0.000 0.896 19 V CB 1.434 33.313 31.823 0.093 0.000 0.986 19 V HN 0.345 nan 8.190 nan 0.000 0.447 20 L N 4.451 125.619 121.223 -0.092 0.000 2.462 20 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 20 L C 0.831 177.497 176.870 -0.340 0.000 1.166 20 L CA 0.902 55.479 54.840 -0.439 0.000 0.880 20 L CB 1.130 42.973 42.059 -0.360 0.000 1.142 20 L HN 0.540 nan 8.230 nan 0.000 0.473 21 V N 4.157 123.813 119.914 -0.429 0.000 2.922 21 V HA 0.560 4.679 4.120 -0.002 0.000 0.242 21 V C 0.997 176.614 176.094 -0.795 0.000 1.094 21 V CA 0.803 62.858 62.300 -0.409 0.000 1.106 21 V CB -0.196 31.485 31.823 -0.236 0.000 0.799 21 V HN 1.033 nan 8.190 nan 0.000 0.474 22 G N -0.529 107.697 108.800 -0.957 0.000 2.313 22 G HA2 0.397 4.356 3.960 -0.002 0.000 0.296 22 G HA3 0.397 4.356 3.960 -0.002 0.000 0.296 22 G C -1.740 172.628 174.900 -0.887 0.000 1.356 22 G CA -0.768 43.508 45.100 -1.374 0.000 0.833 22 G HN 0.003 nan 8.290 nan 0.000 0.552 23 R N 0.021 120.130 120.500 -0.650 0.000 2.561 23 R HA 0.590 4.929 4.340 -0.002 0.000 0.297 23 R C -0.511 175.604 176.300 -0.308 0.000 0.969 23 R CA -0.736 55.126 56.100 -0.397 0.000 0.879 23 R CB 1.404 31.527 30.300 -0.294 0.000 1.178 23 R HN 0.489 nan 8.270 nan 0.000 0.445 24 L N 2.855 123.838 121.223 -0.401 0.000 2.399 24 L HA 0.380 4.719 4.340 -0.002 0.000 0.266 24 L C -0.358 176.192 176.870 -0.533 0.000 1.114 24 L CA -0.439 54.142 54.840 -0.432 0.000 0.804 24 L CB 0.880 42.640 42.059 -0.498 0.000 1.146 24 L HN 0.663 nan 8.230 nan 0.000 0.451 25 H N 0.807 119.645 119.070 -0.388 0.000 3.154 25 H HA 0.237 4.792 4.556 -0.002 0.000 0.330 25 H C -1.111 174.240 175.328 0.039 0.000 1.033 25 H CA -0.396 55.529 56.048 -0.205 0.000 1.393 25 H CB 1.663 31.332 29.762 -0.155 0.000 1.951 25 H HN 0.526 nan 8.280 nan 0.000 0.466 26 S N 2.077 117.604 115.700 -0.289 0.000 2.617 26 S HA 0.182 4.651 4.470 -0.002 0.000 0.283 26 S C 0.693 174.973 174.600 -0.534 0.000 1.189 26 S CA -0.070 57.968 58.200 -0.271 0.000 1.036 26 S CB 0.847 63.998 63.200 -0.081 0.000 1.014 26 S HN 0.780 nan 8.310 nan 0.000 0.522 27 D N 2.636 122.900 120.400 -0.227 0.000 2.363 27 D HA -0.082 4.557 4.640 -0.002 0.000 0.220 27 D C 1.547 177.798 176.300 -0.081 0.000 0.994 27 D CA 0.581 54.514 54.000 -0.111 0.000 0.890 27 D CB -0.537 40.252 40.800 -0.017 0.000 0.906 27 D HN 0.656 nan 8.370 nan 0.000 0.530 28 I N -2.667 117.845 120.570 -0.096 0.000 3.564 28 I HA 0.083 4.252 4.170 -0.002 0.000 0.294 28 I C 0.188 176.264 176.117 -0.070 0.000 1.289 28 I CA -0.032 61.229 61.300 -0.065 0.000 1.325 28 I CB -0.378 37.589 38.000 -0.055 0.000 1.039 28 I HN -0.242 nan 8.210 nan 0.000 0.474 29 D N 3.002 123.340 120.400 -0.104 0.000 2.401 29 D HA -0.002 4.637 4.640 -0.002 0.000 0.254 29 D C 1.072 177.388 176.300 0.026 0.000 1.192 29 D CA 0.325 54.300 54.000 -0.042 0.000 0.885 29 D CB 1.218 42.007 40.800 -0.019 0.000 1.147 29 D HN 0.387 nan 8.370 nan 0.000 0.478 30 S N 2.025 117.737 115.700 0.020 0.000 2.572 30 S HA 0.294 4.763 4.470 -0.002 0.000 0.228 30 S C 1.359 175.984 174.600 0.041 0.000 0.963 30 S CA 0.128 58.346 58.200 0.029 0.000 0.939 30 S CB 0.064 63.269 63.200 0.008 0.000 0.804 30 S HN 0.749 nan 8.310 nan 0.000 0.480 31 G N 2.871 111.710 108.800 0.065 0.000 2.221 31 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.265 31 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.265 31 G C 0.151 175.072 174.900 0.036 0.000 1.041 31 G CA 0.397 45.535 45.100 0.064 0.000 0.807 31 G HN 0.778 nan 8.290 nan 0.000 0.502 32 D N -1.387 119.027 120.400 0.023 0.000 2.503 32 D HA 0.363 5.002 4.640 -0.002 0.000 0.218 32 D C 1.620 177.922 176.300 0.004 0.000 1.183 32 D CA 0.366 54.371 54.000 0.010 0.000 0.827 32 D CB -0.410 40.391 40.800 0.002 0.000 1.034 32 D HN 1.431 nan 8.370 nan 0.000 0.510 33 G N 1.330 110.135 108.800 0.009 0.000 2.168 33 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.263 33 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.263 33 G C 0.992 175.874 174.900 -0.031 0.000 0.977 33 G CA 0.452 45.551 45.100 -0.001 0.000 0.659 33 G HN 0.356 nan 8.290 nan 0.000 0.533 34 N N -0.316 118.359 118.700 -0.041 0.000 2.457 34 N HA 0.109 4.848 4.740 -0.002 0.000 0.180 34 N C 1.053 176.504 175.510 -0.098 0.000 1.050 34 N CA 0.621 53.638 53.050 -0.056 0.000 0.906 34 N CB 0.238 38.700 38.487 -0.043 0.000 0.968 34 N HN 0.729 nan 8.380 nan 0.000 0.445 35 I N 0.770 121.250 120.570 -0.149 0.000 2.385 35 I HA 0.143 4.312 4.170 -0.002 0.000 0.294 35 I C -0.169 175.730 176.117 -0.364 0.000 0.988 35 I CA -0.715 60.420 61.300 -0.275 0.000 1.265 35 I CB 0.941 38.728 38.000 -0.355 0.000 1.388 35 I HN -0.192 nan 8.210 nan 0.000 0.480 36 K N 6.882 127.073 120.400 -0.347 0.000 2.274 36 K HA 0.352 4.671 4.320 -0.002 0.000 0.262 36 K C -1.855 174.565 176.600 -0.301 0.000 0.961 36 K CA -0.503 55.639 56.287 -0.243 0.000 0.833 36 K CB 1.019 33.459 32.500 -0.101 0.000 1.102 36 K HN 0.521 nan 8.250 nan 0.000 0.436 37 Y N 4.400 124.708 120.300 0.014 0.000 2.327 37 Y HA 0.372 4.921 4.550 -0.001 0.000 0.336 37 Y C 0.072 175.993 175.900 0.034 0.000 1.035 37 Y CA -0.662 57.449 58.100 0.018 0.000 1.165 37 Y CB 1.003 39.471 38.460 0.013 0.000 1.181 37 Y HN 0.334 nan 8.280 nan 0.000 0.494 38 I N 4.489 125.181 120.570 0.205 0.000 2.509 38 I HA 0.319 4.488 4.170 -0.002 0.000 0.293 38 I C -1.204 175.019 176.117 0.175 0.000 1.020 38 I CA -0.900 60.490 61.300 0.151 0.000 1.088 38 I CB 1.925 39.985 38.000 0.100 0.000 1.267 38 I HN 0.367 nan 8.210 nan 0.000 0.430 39 L N 5.472 126.798 121.223 0.173 0.000 2.346 39 L HA 0.712 5.051 4.340 -0.002 0.000 0.274 39 L C -0.171 176.798 176.870 0.166 0.000 1.007 39 L CA 0.226 55.193 54.840 0.212 0.000 0.818 39 L CB 1.851 44.039 42.059 0.216 0.000 1.284 39 L HN 0.800 nan 8.230 nan 0.000 0.424 40 S N 1.889 117.684 115.700 0.159 0.000 2.638 40 S HA 1.000 5.469 4.470 -0.002 0.000 0.274 40 S C -0.221 174.425 174.600 0.077 0.000 1.157 40 S CA -0.087 58.179 58.200 0.109 0.000 0.826 40 S CB 1.432 64.687 63.200 0.091 0.000 1.139 40 S HN 1.701 nan 8.310 nan 0.000 0.474 41 G N 0.922 109.763 108.800 0.068 0.000 2.466 41 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.218 41 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.218 41 G C -1.087 173.866 174.900 0.088 0.000 1.237 41 G CA -0.327 44.804 45.100 0.051 0.000 0.954 41 G HN 1.034 nan 8.290 nan 0.000 0.580 42 E N 1.532 121.791 120.200 0.099 0.000 2.292 42 E HA 0.382 4.731 4.350 -0.002 0.000 0.265 42 E C 1.200 177.995 176.600 0.326 0.000 1.093 42 E CA 0.947 57.461 56.400 0.190 0.000 0.922 42 E CB 0.254 30.068 29.700 0.190 0.000 1.001 42 E HN 2.187 nan 8.360 nan 0.000 0.444 43 G N 2.754 111.711 108.800 0.262 0.000 2.176 43 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.253 43 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.253 43 G C 0.464 175.495 174.900 0.218 0.000 0.979 43 G CA -0.120 45.116 45.100 0.226 0.000 0.641 43 G HN 0.785 nan 8.290 nan 0.000 0.530 44 A N 0.047 123.001 122.820 0.223 0.000 2.524 44 A HA 0.617 4.936 4.320 -0.002 0.000 0.250 44 A C 2.055 179.722 177.584 0.138 0.000 1.078 44 A CA 1.926 54.084 52.037 0.201 0.000 0.761 44 A CB -0.211 18.883 19.000 0.157 0.000 1.012 44 A HN 2.395 nan 8.150 nan 0.000 0.500 45 G N 1.774 110.653 108.800 0.132 0.000 2.179 45 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 45 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 45 G C 0.697 175.625 174.900 0.047 0.000 0.977 45 G CA 1.430 46.581 45.100 0.084 0.000 0.641 45 G HN 1.857 nan 8.290 nan 0.000 0.533 46 T N -2.328 112.242 114.554 0.027 0.000 3.364 46 T HA 0.439 4.788 4.350 -0.002 0.000 0.179 46 T C 2.115 176.755 174.700 -0.101 0.000 0.939 46 T CA 0.537 62.623 62.100 -0.023 0.000 1.094 46 T CB -0.099 68.759 68.868 -0.018 0.000 1.532 46 T HN 0.092 nan 8.240 nan 0.000 0.346 47 I N 0.976 121.418 120.570 -0.214 0.000 2.151 47 I HA 0.008 4.177 4.170 -0.002 0.000 0.243 47 I C 0.396 176.122 176.117 -0.651 0.000 1.080 47 I CA 1.611 62.584 61.300 -0.545 0.000 1.339 47 I CB -0.665 36.785 38.000 -0.917 0.000 1.039 47 I HN 0.197 nan 8.210 nan 0.000 0.409 48 F N -0.057 119.868 119.950 -0.043 0.000 2.467 48 F HA 0.524 5.050 4.527 -0.002 0.000 0.336 48 F C -0.083 175.741 175.800 0.039 0.000 1.123 48 F CA -0.727 57.271 58.000 -0.004 0.000 0.964 48 F CB 1.785 40.786 39.000 0.002 0.000 1.136 48 F HN -0.403 nan 8.300 nan 0.000 0.447 49 V N 4.918 124.974 119.914 0.237 0.000 2.656 49 V HA 0.488 4.607 4.120 -0.002 0.000 0.307 49 V C -0.717 175.482 176.094 0.175 0.000 1.051 49 V CA -0.860 61.538 62.300 0.162 0.000 0.893 49 V CB 2.501 34.384 31.823 0.099 0.000 0.999 49 V HN 0.683 nan 8.190 nan 0.000 0.426 50 I N 2.987 123.641 120.570 0.140 0.000 2.603 50 I HA 0.487 4.657 4.170 -0.002 0.000 0.300 50 I C -0.535 175.646 176.117 0.107 0.000 1.017 50 I CA -0.473 60.901 61.300 0.123 0.000 1.098 50 I CB 2.103 40.174 38.000 0.119 0.000 1.279 50 I HN 0.796 nan 8.210 nan 0.000 0.437 51 D N 4.039 124.500 120.400 0.102 0.000 2.313 51 D HA 0.092 4.731 4.640 -0.002 0.000 0.239 51 D C 0.523 176.896 176.300 0.121 0.000 1.142 51 D CA -0.353 53.700 54.000 0.088 0.000 0.847 51 D CB 0.936 41.778 40.800 0.070 0.000 1.082 51 D HN 0.544 nan 8.370 nan 0.000 0.480 52 D N 3.064 123.538 120.400 0.123 0.000 2.371 52 D HA -0.144 4.495 4.640 -0.002 0.000 0.221 52 D C 1.286 177.699 176.300 0.188 0.000 0.986 52 D CA 0.851 54.951 54.000 0.167 0.000 0.899 52 D CB 0.136 40.997 40.800 0.103 0.000 0.902 52 D HN 0.368 nan 8.370 nan 0.000 0.530 53 K N 0.249 120.737 120.400 0.148 0.000 2.063 53 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 53 K C 2.177 178.907 176.600 0.216 0.000 1.039 53 K CA 1.148 57.517 56.287 0.136 0.000 0.957 53 K CB 0.092 32.636 32.500 0.073 0.000 0.764 53 K HN 0.144 nan 8.250 nan 0.000 0.447 54 S N -1.179 114.613 115.700 0.154 0.000 2.425 54 S HA 0.093 4.562 4.470 -0.002 0.000 0.225 54 S C 1.493 176.114 174.600 0.036 0.000 1.024 54 S CA 0.776 59.037 58.200 0.103 0.000 0.951 54 S CB 0.187 63.409 63.200 0.037 0.000 0.796 54 S HN 0.533 nan 8.310 nan 0.000 0.498 55 G N 1.373 110.182 108.800 0.016 0.000 2.157 55 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 55 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 55 G C -0.279 174.484 174.900 -0.229 0.000 0.979 55 G CA -0.095 44.844 45.100 -0.270 0.000 0.650 55 G HN 0.515 nan 8.290 nan 0.000 0.529 56 N N 0.480 119.108 118.700 -0.120 0.000 2.468 56 N HA 0.379 5.118 4.740 -0.002 0.000 0.265 56 N C 0.518 175.969 175.510 -0.099 0.000 1.199 56 N CA 0.426 53.388 53.050 -0.146 0.000 0.928 56 N CB 0.635 39.097 38.487 -0.041 0.000 1.059 56 N HN 0.436 nan 8.380 nan 0.000 0.467 57 I N 2.485 122.903 120.570 -0.253 0.000 2.437 57 I HA 0.235 4.405 4.170 -0.002 0.000 0.298 57 I C 0.370 176.320 176.117 -0.279 0.000 0.984 57 I CA -0.499 60.711 61.300 -0.149 0.000 1.214 57 I CB 1.017 38.907 38.000 -0.184 0.000 1.365 57 I HN 0.295 nan 8.210 nan 0.000 0.469 58 H N 3.496 122.585 119.070 0.032 0.000 2.821 58 H HA 0.604 5.159 4.556 -0.002 0.000 0.373 58 H C -0.829 174.572 175.328 0.122 0.000 1.165 58 H CA -0.916 55.157 56.048 0.042 0.000 1.154 58 H CB 2.252 32.016 29.762 0.004 0.000 1.765 58 H HN 0.636 nan 8.280 nan 0.000 0.549 59 A N 1.058 123.995 122.820 0.196 0.000 2.274 59 A HA 0.314 4.633 4.320 -0.002 0.000 0.309 59 A C 1.056 178.631 177.584 -0.014 0.000 1.226 59 A CA -0.301 51.756 52.037 0.034 0.000 0.853 59 A CB 0.223 19.251 19.000 0.047 0.000 1.146 59 A HN 0.814 nan 8.150 nan 0.000 0.518 60 T N -0.730 113.757 114.554 -0.112 0.000 3.069 60 T HA 0.272 4.621 4.350 -0.002 0.000 0.252 60 T C 0.458 175.114 174.700 -0.072 0.000 1.053 60 T CA 0.323 62.382 62.100 -0.070 0.000 0.964 60 T CB -0.166 68.658 68.868 -0.073 0.000 1.005 60 T HN 0.621 nan 8.240 nan 0.000 0.532 61 K N 0.503 120.843 120.400 -0.100 0.000 2.466 61 K HA 0.512 4.831 4.320 -0.002 0.000 0.260 61 K C -1.052 175.521 176.600 -0.047 0.000 1.011 61 K CA -0.657 55.584 56.287 -0.078 0.000 0.871 61 K CB 1.988 34.416 32.500 -0.120 0.000 1.404 61 K HN -0.057 nan 8.250 nan 0.000 0.450 62 T N 2.138 116.681 114.554 -0.019 0.000 2.919 62 T HA 0.278 4.627 4.350 -0.002 0.000 0.302 62 T C -0.272 174.430 174.700 0.005 0.000 1.031 62 T CA -0.082 62.021 62.100 0.005 0.000 1.127 62 T CB 0.110 68.986 68.868 0.013 0.000 0.952 62 T HN 0.263 nan 8.240 nan 0.000 0.540 63 L N 2.555 123.798 121.223 0.032 0.000 2.354 63 L HA 0.625 4.964 4.340 -0.002 0.000 0.269 63 L C -0.551 176.368 176.870 0.081 0.000 1.005 63 L CA -0.984 53.897 54.840 0.068 0.000 0.819 63 L CB 2.035 44.149 42.059 0.092 0.000 1.311 63 L HN 0.538 nan 8.230 nan 0.000 0.423 64 D N 0.644 121.102 120.400 0.096 0.000 2.575 64 D HA 0.207 4.846 4.640 -0.002 0.000 0.250 64 D C 0.666 177.014 176.300 0.080 0.000 1.279 64 D CA -0.655 53.387 54.000 0.070 0.000 0.925 64 D CB 1.438 42.267 40.800 0.048 0.000 1.261 64 D HN 0.538 nan 8.370 nan 0.000 0.567 65 R N 2.920 123.465 120.500 0.075 0.000 2.241 65 R HA -0.110 4.229 4.340 -0.002 0.000 0.224 65 R C 1.220 177.541 176.300 0.035 0.000 1.101 65 R CA 1.280 57.420 56.100 0.068 0.000 0.995 65 R CB 0.036 30.374 30.300 0.064 0.000 0.870 65 R HN 0.391 nan 8.270 nan 0.000 0.463 66 E N 1.373 121.590 120.200 0.028 0.000 2.051 66 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 66 E C 1.460 178.067 176.600 0.012 0.000 0.991 66 E CA 2.010 58.420 56.400 0.015 0.000 0.799 66 E CB 0.082 29.790 29.700 0.014 0.000 0.748 66 E HN 0.623 nan 8.360 nan 0.000 0.449 67 E N -0.897 119.315 120.200 0.021 0.000 2.112 67 E HA 0.015 4.364 4.350 -0.002 0.000 0.190 67 E C 0.223 176.820 176.600 -0.005 0.000 0.979 67 E CA 0.490 56.899 56.400 0.014 0.000 0.814 67 E CB 0.370 30.089 29.700 0.031 0.000 0.762 67 E HN -0.111 nan 8.360 nan 0.000 0.460 68 R N -0.909 119.592 120.500 0.002 0.000 2.549 68 R HA 0.315 4.654 4.340 -0.002 0.000 0.291 68 R C -0.486 175.798 176.300 -0.027 0.000 1.164 68 R CA -0.118 55.936 56.100 -0.078 0.000 0.973 68 R CB 1.393 31.586 30.300 -0.179 0.000 1.210 68 R HN 0.090 nan 8.270 nan 0.000 0.422 69 A N 2.273 125.065 122.820 -0.046 0.000 2.016 69 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 69 A C 0.550 178.160 177.584 0.042 0.000 1.162 69 A CA 1.110 53.156 52.037 0.014 0.000 0.662 69 A CB 0.301 19.301 19.000 0.000 0.000 0.812 69 A HN 0.570 nan 8.150 nan 0.000 0.450 70 Q N -1.679 118.073 119.800 -0.081 0.000 2.320 70 Q HA 0.513 4.852 4.340 -0.002 0.000 0.272 70 Q C -2.315 173.547 176.000 -0.230 0.000 1.023 70 Q CA -0.591 55.191 55.803 -0.034 0.000 0.855 70 Q CB 1.556 30.272 28.738 -0.036 0.000 1.367 70 Q HN 0.381 nan 8.270 nan 0.000 0.406 71 Y N 0.740 121.070 120.300 0.049 0.000 2.331 71 Y HA 0.389 4.938 4.550 -0.001 0.000 0.334 71 Y C -0.171 175.657 175.900 -0.120 0.000 0.960 71 Y CA -0.589 57.528 58.100 0.028 0.000 1.130 71 Y CB 2.454 41.026 38.460 0.187 0.000 1.164 71 Y HN 0.375 nan 8.280 nan 0.000 0.458 72 T N 5.780 120.321 114.554 -0.022 0.000 2.744 72 T HA 0.655 5.004 4.350 -0.002 0.000 0.291 72 T C -0.326 174.253 174.700 -0.201 0.000 0.957 72 T CA -0.382 61.635 62.100 -0.138 0.000 1.002 72 T CB 0.110 68.925 68.868 -0.088 0.000 0.919 72 T HN 0.335 nan 8.240 nan 0.000 0.468 73 L N 2.492 123.426 121.223 -0.482 0.000 2.183 73 L HA 0.834 5.173 4.340 -0.002 0.000 0.253 73 L C -0.546 176.116 176.870 -0.347 0.000 1.048 73 L CA -1.200 53.352 54.840 -0.480 0.000 0.890 73 L CB 1.242 42.872 42.059 -0.715 0.000 1.476 73 L HN 0.415 nan 8.230 nan 0.000 0.455 74 M N 0.786 120.371 119.600 -0.024 0.000 2.327 74 M HA 0.739 5.218 4.480 -0.002 0.000 0.298 74 M C -1.164 175.363 176.300 0.378 0.000 1.065 74 M CA -0.711 54.697 55.300 0.179 0.000 0.916 74 M CB 1.989 34.650 32.600 0.101 0.000 1.630 74 M HN 0.591 nan 8.290 nan 0.000 0.442 75 A N 3.962 127.018 122.820 0.392 0.000 2.292 75 A HA 0.838 5.157 4.320 -0.002 0.000 0.319 75 A C -0.961 176.725 177.584 0.170 0.000 1.206 75 A CA -0.413 51.779 52.037 0.258 0.000 0.835 75 A CB 0.642 19.698 19.000 0.093 0.000 1.164 75 A HN 0.758 nan 8.150 nan 0.000 0.505 76 Q N -0.103 119.795 119.800 0.162 0.000 2.484 76 Q HA 0.789 5.128 4.340 -0.002 0.000 0.285 76 Q C -0.820 175.257 176.000 0.127 0.000 1.097 76 Q CA -0.359 55.516 55.803 0.120 0.000 0.802 76 Q CB 2.479 31.272 28.738 0.093 0.000 1.444 76 Q HN 1.103 nan 8.270 nan 0.000 0.429 77 A N 0.581 123.433 122.820 0.053 0.000 2.381 77 A HA 0.776 5.095 4.320 -0.002 0.000 0.299 77 A C -0.980 176.561 177.584 -0.072 0.000 1.049 77 A CA -0.630 51.377 52.037 -0.051 0.000 0.715 77 A CB 0.923 19.870 19.000 -0.087 0.000 1.222 77 A HN 0.635 nan 8.150 nan 0.000 0.428 78 V N -0.416 119.437 119.914 -0.101 0.000 3.046 78 V HA 0.641 4.760 4.120 -0.002 0.000 0.316 78 V C -0.095 175.937 176.094 -0.104 0.000 1.104 78 V CA -0.966 61.288 62.300 -0.076 0.000 1.006 78 V CB 1.778 33.576 31.823 -0.042 0.000 1.058 78 V HN 0.848 nan 8.190 nan 0.000 0.440 79 D N 1.035 121.391 120.400 -0.074 0.000 2.383 79 D HA 0.063 4.702 4.640 -0.002 0.000 0.252 79 D C 1.120 177.382 176.300 -0.063 0.000 1.166 79 D CA -0.040 53.917 54.000 -0.071 0.000 0.879 79 D CB 1.525 42.296 40.800 -0.049 0.000 1.164 79 D HN 0.769 nan 8.370 nan 0.000 0.462 80 R N 3.049 123.507 120.500 -0.069 0.000 2.139 80 R HA -0.221 4.118 4.340 -0.002 0.000 0.243 80 R C 0.802 177.082 176.300 -0.033 0.000 1.145 80 R CA 2.641 58.709 56.100 -0.053 0.000 0.976 80 R CB 0.100 30.369 30.300 -0.051 0.000 0.866 80 R HN 0.535 nan 8.270 nan 0.000 0.449 81 D N -2.890 117.493 120.400 -0.029 0.000 2.482 81 D HA -0.039 4.600 4.640 -0.002 0.000 0.251 81 D C 1.543 177.833 176.300 -0.016 0.000 1.073 81 D CA 0.792 54.781 54.000 -0.019 0.000 0.892 81 D CB -0.592 40.199 40.800 -0.016 0.000 1.202 81 D HN 0.274 nan 8.370 nan 0.000 0.496 82 T N -1.897 112.646 114.554 -0.019 0.000 3.023 82 T HA -0.037 4.312 4.350 -0.002 0.000 0.266 82 T C 0.799 175.490 174.700 -0.015 0.000 1.093 82 T CA 0.950 63.041 62.100 -0.015 0.000 1.129 82 T CB -0.763 68.095 68.868 -0.016 0.000 0.899 82 T HN 0.218 nan 8.240 nan 0.000 0.491 83 N N -0.204 118.484 118.700 -0.019 0.000 2.815 83 N HA -0.143 4.596 4.740 -0.002 0.000 0.247 83 N C -0.850 174.650 175.510 -0.016 0.000 1.030 83 N CA 0.275 53.315 53.050 -0.017 0.000 0.881 83 N CB -0.778 37.704 38.487 -0.008 0.000 1.134 83 N HN 0.249 nan 8.380 nan 0.000 0.582 84 R N 0.856 121.345 120.500 -0.018 0.000 2.522 84 R HA 0.191 4.530 4.340 -0.002 0.000 0.284 84 R C -2.213 174.075 176.300 -0.020 0.000 1.032 84 R CA -1.849 54.241 56.100 -0.016 0.000 1.049 84 R CB -0.500 29.790 30.300 -0.016 0.000 0.956 84 R HN 0.124 nan 8.270 nan 0.000 0.422 85 P HA 0.016 nan 4.420 nan 0.000 0.266 85 P C 0.239 177.527 177.300 -0.020 0.000 1.195 85 P CA 0.231 63.323 63.100 -0.013 0.000 0.768 85 P CB 0.481 32.181 31.700 0.000 0.000 0.838 86 L N 0.583 121.788 121.223 -0.031 0.000 2.664 86 L HA 0.272 4.611 4.340 -0.002 0.000 0.233 86 L C 0.850 177.707 176.870 -0.022 0.000 1.113 86 L CA 0.429 55.248 54.840 -0.035 0.000 0.896 86 L CB 0.055 42.078 42.059 -0.060 0.000 1.163 86 L HN 0.313 nan 8.230 nan 0.000 0.497 87 E N -0.111 120.084 120.200 -0.008 0.000 2.408 87 E HA 0.455 4.804 4.350 -0.002 0.000 0.275 87 E C -2.547 174.064 176.600 0.018 0.000 0.935 87 E CA -1.705 54.699 56.400 0.006 0.000 0.775 87 E CB 1.904 31.613 29.700 0.015 0.000 1.277 87 E HN -0.247 nan 8.360 nan 0.000 0.455 88 P HA 0.345 nan 4.420 nan 0.000 0.277 88 P C -2.530 174.797 177.300 0.045 0.000 1.240 88 P CA -1.344 61.775 63.100 0.030 0.000 0.798 88 P CB -0.456 31.261 31.700 0.029 0.000 0.979 89 P HA 0.077 nan 4.420 nan 0.000 0.266 89 P C -0.387 176.959 177.300 0.077 0.000 1.193 89 P CA 0.359 63.501 63.100 0.071 0.000 0.770 89 P CB 0.366 32.106 31.700 0.066 0.000 0.836 90 S N 0.834 116.597 115.700 0.104 0.000 2.594 90 S HA 0.227 4.697 4.470 -0.002 0.000 0.296 90 S C -0.694 174.010 174.600 0.175 0.000 1.124 90 S CA -0.758 57.508 58.200 0.111 0.000 1.011 90 S CB 0.494 63.748 63.200 0.091 0.000 1.016 90 S HN 0.478 nan 8.310 nan 0.000 0.485 91 E N 3.719 124.000 120.200 0.137 0.000 2.354 91 E HA 0.487 4.836 4.350 -0.002 0.000 0.269 91 E C -0.825 175.901 176.600 0.210 0.000 1.036 91 E CA -0.356 56.123 56.400 0.131 0.000 0.876 91 E CB 0.478 30.206 29.700 0.047 0.000 1.009 91 E HN 0.493 nan 8.360 nan 0.000 0.416 92 F N 3.643 123.566 119.950 -0.046 0.000 2.645 92 F HA 0.543 5.069 4.527 -0.001 0.000 0.310 92 F C -1.375 174.368 175.800 -0.095 0.000 1.102 92 F CA -1.453 56.479 58.000 -0.113 0.000 0.952 92 F CB 1.001 39.882 39.000 -0.200 0.000 1.326 92 F HN 0.302 nan 8.300 nan 0.000 0.456 93 I N 2.250 122.728 120.570 -0.153 0.000 2.689 93 I HA 0.813 4.982 4.170 -0.002 0.000 0.299 93 I C -1.377 174.702 176.117 -0.062 0.000 1.059 93 I CA -1.140 60.046 61.300 -0.190 0.000 1.055 93 I CB 1.564 39.517 38.000 -0.079 0.000 1.243 93 I HN 0.875 nan 8.210 nan 0.000 0.425 94 V N 3.895 123.790 119.914 -0.031 0.000 2.435 94 V HA 0.591 4.710 4.120 -0.002 0.000 0.290 94 V C -0.374 175.862 176.094 0.235 0.000 1.030 94 V CA -0.543 61.826 62.300 0.114 0.000 0.881 94 V CB 1.480 33.291 31.823 -0.019 0.000 0.983 94 V HN 0.831 nan 8.190 nan 0.000 0.445 95 K N 4.655 125.209 120.400 0.256 0.000 2.185 95 K HA 0.597 4.916 4.320 -0.002 0.000 0.269 95 K C -1.000 175.779 176.600 0.299 0.000 0.987 95 K CA -0.736 55.704 56.287 0.254 0.000 0.865 95 K CB 2.297 34.920 32.500 0.205 0.000 1.090 95 K HN 0.634 nan 8.250 nan 0.000 0.450 96 V N 3.434 123.510 119.914 0.270 0.000 2.368 96 V HA 0.053 4.172 4.120 -0.002 0.000 0.266 96 V C 0.049 176.242 176.094 0.166 0.000 1.045 96 V CA -0.445 62.003 62.300 0.248 0.000 0.899 96 V CB 0.849 32.830 31.823 0.263 0.000 1.006 96 V HN 0.625 nan 8.190 nan 0.000 0.470 97 Q N 3.351 123.246 119.800 0.158 0.000 2.256 97 Q HA 0.296 4.635 4.340 -0.002 0.000 0.254 97 Q C -0.099 175.919 176.000 0.030 0.000 0.916 97 Q CA -0.198 55.652 55.803 0.079 0.000 0.932 97 Q CB 1.129 29.896 28.738 0.049 0.000 1.207 97 Q HN 0.797 nan 8.270 nan 0.000 0.426 98 D N 0.000 120.403 120.400 0.005 0.000 6.856 98 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 98 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 98 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683