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 1b44_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 P HA 0.225 nan 4.420 nan 0.000 0.269 2 P C -0.358 176.939 177.300 -0.004 0.000 1.209 2 P CA 0.168 63.266 63.100 -0.003 0.000 0.776 2 P CB 0.667 32.369 31.700 0.004 0.000 0.876 3 Q N -0.318 119.477 119.800 -0.008 0.000 2.219 3 Q HA 0.234 4.574 4.340 -0.000 0.000 0.209 3 Q C 0.403 176.396 176.000 -0.012 0.000 0.854 3 Q CA -0.049 55.748 55.803 -0.009 0.000 0.960 3 Q CB 0.690 29.422 28.738 -0.009 0.000 1.116 3 Q HN 0.480 nan 8.270 nan 0.000 0.500 4 S N -0.256 115.435 115.700 -0.015 0.000 2.550 4 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 4 S C 0.149 174.733 174.600 -0.027 0.000 1.145 4 S CA -0.748 57.439 58.200 -0.021 0.000 0.852 4 S CB 1.495 64.682 63.200 -0.022 0.000 1.119 4 S HN 0.328 nan 8.310 nan 0.000 0.465 5 I N 3.012 123.558 120.570 -0.039 0.000 2.315 5 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 5 I C 1.767 177.846 176.117 -0.064 0.000 1.117 5 I CA 1.965 63.231 61.300 -0.057 0.000 1.404 5 I CB -0.310 37.646 38.000 -0.074 0.000 1.071 5 I HN 0.810 nan 8.210 nan 0.000 0.419 6 T N 0.350 114.870 114.554 -0.057 0.000 2.788 6 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 6 T C 1.710 176.384 174.700 -0.043 0.000 1.044 6 T CA 1.819 63.884 62.100 -0.059 0.000 1.139 6 T CB -0.287 68.552 68.868 -0.049 0.000 0.867 6 T HN 0.532 nan 8.240 nan 0.000 0.454 7 E N 0.669 120.850 120.200 -0.031 0.000 2.072 7 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 7 E C 2.189 178.784 176.600 -0.009 0.000 0.985 7 E CA 0.684 57.072 56.400 -0.021 0.000 0.801 7 E CB -0.197 29.493 29.700 -0.018 0.000 0.750 7 E HN 0.463 nan 8.360 nan 0.000 0.452 8 L N 0.169 121.392 121.223 0.001 0.000 2.109 8 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 8 L C 2.485 179.416 176.870 0.101 0.000 1.086 8 L CA 1.104 55.974 54.840 0.050 0.000 0.760 8 L CB -0.271 41.810 42.059 0.037 0.000 0.910 8 L HN 0.329 nan 8.230 nan 0.000 0.437 9 c N -0.534 118.069 118.600 0.005 0.000 2.432 9 c HA -0.094 4.476 4.570 -0.000 0.000 0.280 9 c C 2.921 177.031 174.090 0.035 0.000 1.353 9 c CA 1.283 57.596 56.329 -0.027 0.000 1.766 9 c CB -0.899 41.535 42.510 -0.127 0.000 1.924 9 c HN 0.643 nan 8.230 nan 0.000 0.509 10 S N 0.248 115.954 115.700 0.011 0.000 2.474 10 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 10 S C 1.408 175.992 174.600 -0.026 0.000 0.997 10 S CA 0.856 59.054 58.200 -0.004 0.000 0.949 10 S CB -0.344 62.845 63.200 -0.018 0.000 0.766 10 S HN 0.727 nan 8.310 nan 0.000 0.517 11 E N -0.298 119.878 120.200 -0.041 0.000 2.502 11 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 11 E C -0.781 175.515 176.600 -0.507 0.000 1.062 11 E CA 0.354 56.596 56.400 -0.263 0.000 0.867 11 E CB 0.216 29.707 29.700 -0.349 0.000 0.888 11 E HN 0.516 nan 8.360 nan 0.000 0.510 12 Y N -0.734 119.493 120.300 -0.121 0.000 2.570 12 Y HA 0.300 4.850 4.550 -0.000 0.000 0.345 12 Y C 0.312 176.176 175.900 -0.059 0.000 1.014 12 Y CA -1.244 56.790 58.100 -0.110 0.000 1.063 12 Y CB 0.988 39.465 38.460 0.029 0.000 1.272 12 Y HN -0.047 nan 8.280 nan 0.000 0.477 13 H N 1.031 120.266 119.070 0.275 0.000 2.487 13 H HA 0.261 4.817 4.556 -0.000 0.000 0.333 13 H C 0.078 175.561 175.328 0.257 0.000 1.114 13 H CA -0.573 55.589 56.048 0.191 0.000 1.310 13 H CB 0.919 30.764 29.762 0.138 0.000 1.462 13 H HN 0.753 nan 8.280 nan 0.000 0.516 14 N N -1.230 117.660 118.700 0.317 0.000 2.878 14 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 14 N C -0.306 175.352 175.510 0.246 0.000 1.021 14 N CA 1.086 54.300 53.050 0.274 0.000 0.873 14 N CB -0.957 37.718 38.487 0.315 0.000 1.128 14 N HN 0.742 nan 8.380 nan 0.000 0.571 15 T N -2.413 112.213 114.554 0.120 0.000 2.936 15 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 15 T C -0.297 174.321 174.700 -0.137 0.000 1.003 15 T CA -0.585 61.446 62.100 -0.116 0.000 1.005 15 T CB 2.805 71.508 68.868 -0.275 0.000 1.097 15 T HN 0.223 nan 8.240 nan 0.000 0.532 16 Q N 0.265 119.901 119.800 -0.274 0.000 2.503 16 Q HA 0.384 4.724 4.340 -0.000 0.000 0.268 16 Q C -1.915 173.763 176.000 -0.537 0.000 0.982 16 Q CA -0.850 54.723 55.803 -0.382 0.000 0.907 16 Q CB 1.854 30.311 28.738 -0.468 0.000 1.467 16 Q HN 0.658 nan 8.270 nan 0.000 0.394 17 I N 3.445 123.756 120.570 -0.433 0.000 2.395 17 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 17 I C -0.919 174.986 176.117 -0.353 0.000 1.023 17 I CA -0.118 60.981 61.300 -0.336 0.000 1.350 17 I CB 0.374 38.265 38.000 -0.181 0.000 1.409 17 I HN 0.582 nan 8.210 nan 0.000 0.507 18 Y N 3.403 123.644 120.300 -0.099 0.000 2.332 18 Y HA 0.237 4.787 4.550 -0.000 0.000 0.326 18 Y C 0.562 176.393 175.900 -0.115 0.000 0.978 18 Y CA -1.109 56.947 58.100 -0.073 0.000 1.205 18 Y CB 1.480 39.922 38.460 -0.030 0.000 1.131 18 Y HN 0.397 nan 8.280 nan 0.000 0.462 19 T N 5.370 119.974 114.554 0.083 0.000 2.775 19 T HA 0.100 4.450 4.350 -0.000 0.000 0.281 19 T C 1.509 176.179 174.700 -0.051 0.000 0.908 19 T CA 0.075 62.173 62.100 -0.004 0.000 1.123 19 T CB 0.146 69.015 68.868 0.002 0.000 0.879 19 T HN 0.423 nan 8.240 nan 0.000 0.547 20 I N 2.695 123.186 120.570 -0.132 0.000 2.296 20 I HA -0.001 4.169 4.170 -0.000 0.000 0.242 20 I C 1.645 177.659 176.117 -0.171 0.000 1.087 20 I CA 0.600 61.742 61.300 -0.263 0.000 1.393 20 I CB -1.369 36.335 38.000 -0.493 0.000 1.093 20 I HN 0.659 nan 8.210 nan 0.000 0.421 21 N N 2.179 120.816 118.700 -0.104 0.000 2.707 21 N HA -0.249 4.491 4.740 -0.000 0.000 0.253 21 N C -0.684 174.814 175.510 -0.021 0.000 0.998 21 N CA 0.938 53.961 53.050 -0.046 0.000 0.751 21 N CB -0.742 37.727 38.487 -0.030 0.000 0.920 21 N HN 0.575 nan 8.380 nan 0.000 0.539 22 D N -1.295 119.102 120.400 -0.006 0.000 2.648 22 D HA 0.306 4.946 4.640 -0.000 0.000 0.244 22 D C -1.021 175.403 176.300 0.206 0.000 1.244 22 D CA -0.660 53.390 54.000 0.084 0.000 0.772 22 D CB 0.836 41.693 40.800 0.095 0.000 1.379 22 D HN 0.351 nan 8.370 nan 0.000 0.428 23 K N 1.228 121.761 120.400 0.222 0.000 2.107 23 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 23 K C 0.132 176.942 176.600 0.350 0.000 1.012 23 K CA -0.683 55.746 56.287 0.237 0.000 0.920 23 K CB 0.897 33.466 32.500 0.115 0.000 1.033 23 K HN 0.379 nan 8.250 nan 0.000 0.478 24 I N 2.446 123.158 120.570 0.236 0.000 2.588 24 I HA -0.102 4.068 4.170 -0.000 0.000 0.283 24 I C 1.172 177.327 176.117 0.063 0.000 1.119 24 I CA -0.303 60.980 61.300 -0.028 0.000 1.419 24 I CB 0.662 38.683 38.000 0.036 0.000 1.394 24 I HN 0.670 nan 8.210 nan 0.000 0.562 25 L N 5.635 126.807 121.223 -0.086 0.000 2.130 25 L HA 0.108 4.448 4.340 -0.000 0.000 0.200 25 L C 0.870 177.798 176.870 0.097 0.000 1.075 25 L CA 1.265 56.130 54.840 0.041 0.000 0.768 25 L CB 0.060 42.126 42.059 0.011 0.000 0.933 25 L HN 0.755 nan 8.230 nan 0.000 0.451 26 S N -1.771 113.896 115.700 -0.054 0.000 2.548 26 S HA 0.402 4.872 4.470 -0.000 0.000 0.276 26 S C -1.245 173.192 174.600 -0.271 0.000 1.129 26 S CA -0.573 57.558 58.200 -0.116 0.000 0.931 26 S CB 1.054 64.200 63.200 -0.090 0.000 1.068 26 S HN 0.180 nan 8.310 nan 0.000 0.480 27 Y N 2.373 122.279 120.300 -0.656 0.000 2.334 27 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 27 Y C -0.687 175.002 175.900 -0.352 0.000 0.960 27 Y CA -0.114 57.624 58.100 -0.603 0.000 1.164 27 Y CB 1.591 39.440 38.460 -1.018 0.000 1.155 27 Y HN 0.824 nan 8.280 nan 0.000 0.478 28 T N 6.746 120.887 114.554 -0.688 0.000 2.812 28 T HA 0.307 4.657 4.350 -0.000 0.000 0.282 28 T C -1.265 173.032 174.700 -0.672 0.000 0.990 28 T CA -0.814 60.981 62.100 -0.508 0.000 0.960 28 T CB 1.277 69.975 68.868 -0.283 0.000 0.948 28 T HN 0.685 nan 8.240 nan 0.000 0.438 29 E N 1.946 121.857 120.200 -0.482 0.000 2.256 29 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 29 E C -1.392 175.120 176.600 -0.146 0.000 0.877 29 E CA -0.561 55.636 56.400 -0.338 0.000 0.757 29 E CB 1.617 31.171 29.700 -0.243 0.000 1.183 29 E HN 0.545 nan 8.360 nan 0.000 0.418 30 S N 4.033 119.670 115.700 -0.106 0.000 2.521 30 S HA 0.402 4.872 4.470 -0.000 0.000 0.295 30 S C 0.181 174.761 174.600 -0.034 0.000 1.098 30 S CA -0.639 57.525 58.200 -0.060 0.000 0.999 30 S CB 0.987 64.152 63.200 -0.059 0.000 1.034 30 S HN 0.677 nan 8.310 nan 0.000 0.483 31 M N 3.565 123.153 119.600 -0.020 0.000 2.346 31 M HA 0.603 5.083 4.480 -0.000 0.000 0.280 31 M C 0.415 176.710 176.300 -0.008 0.000 1.075 31 M CA -0.534 54.761 55.300 -0.009 0.000 0.989 31 M CB 0.286 32.885 32.600 -0.001 0.000 1.447 31 M HN 0.493 nan 8.290 nan 0.000 0.511 32 A N 1.774 124.586 122.820 -0.013 0.000 2.498 32 A HA 0.541 4.861 4.320 -0.000 0.000 0.239 32 A C 0.882 178.461 177.584 -0.008 0.000 1.068 32 A CA 0.191 52.221 52.037 -0.011 0.000 0.766 32 A CB -0.352 18.638 19.000 -0.015 0.000 1.003 32 A HN 0.633 nan 8.150 nan 0.000 0.497 33 G N 0.942 109.739 108.800 -0.006 0.000 2.225 33 G HA2 0.319 4.279 3.960 -0.000 0.000 0.245 33 G HA3 0.319 4.279 3.960 -0.000 0.000 0.245 33 G C 0.575 175.473 174.900 -0.004 0.000 1.249 33 G CA 0.462 45.560 45.100 -0.004 0.000 0.919 33 G HN 1.034 nan 8.290 nan 0.000 0.486 34 K N 0.500 120.899 120.400 -0.002 0.000 3.472 34 K HA -0.166 4.154 4.320 -0.000 0.000 0.315 34 K C 0.694 177.292 176.600 -0.003 0.000 1.320 34 K CA 1.169 57.455 56.287 -0.001 0.000 0.962 34 K CB -0.628 31.870 32.500 -0.003 0.000 1.251 34 K HN 0.473 nan 8.250 nan 0.000 0.443 35 R N 1.079 121.576 120.500 -0.006 0.000 2.688 35 R HA 0.101 4.441 4.340 -0.000 0.000 0.396 35 R C -1.017 175.275 176.300 -0.014 0.000 1.081 35 R CA -0.156 55.938 56.100 -0.010 0.000 1.093 35 R CB 0.607 30.897 30.300 -0.017 0.000 1.338 35 R HN 0.161 nan 8.270 nan 0.000 0.613 36 E N 2.303 122.499 120.200 -0.006 0.000 1.861 36 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 36 E C 0.600 177.196 176.600 -0.007 0.000 1.137 36 E CA 0.133 56.529 56.400 -0.007 0.000 0.944 36 E CB 0.363 30.063 29.700 0.000 0.000 1.092 36 E HN 0.291 nan 8.360 nan 0.000 0.420 37 M N -1.213 118.372 119.600 -0.024 0.000 2.843 37 M HA 0.723 5.203 4.480 -0.000 0.000 0.273 37 M C -1.255 175.001 176.300 -0.074 0.000 1.286 37 M CA -1.242 54.042 55.300 -0.026 0.000 0.807 37 M CB 1.581 34.172 32.600 -0.015 0.000 1.684 37 M HN -0.053 nan 8.290 nan 0.000 0.458 38 V N 1.369 121.236 119.914 -0.078 0.000 2.709 38 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 38 V C -1.079 174.938 176.094 -0.128 0.000 1.062 38 V CA -0.512 61.683 62.300 -0.175 0.000 0.901 38 V CB 2.277 34.010 31.823 -0.149 0.000 1.003 38 V HN 0.736 nan 8.190 nan 0.000 0.425 39 I N 5.750 126.195 120.570 -0.207 0.000 2.447 39 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 39 I C -0.573 175.446 176.117 -0.164 0.000 1.023 39 I CA -0.507 60.717 61.300 -0.126 0.000 1.083 39 I CB 1.771 39.698 38.000 -0.121 0.000 1.245 39 I HN 0.597 nan 8.210 nan 0.000 0.434 40 I N 2.986 123.518 120.570 -0.064 0.000 2.530 40 I HA 0.828 4.998 4.170 -0.000 0.000 0.297 40 I C -0.174 175.854 176.117 -0.149 0.000 1.011 40 I CA -0.272 60.954 61.300 -0.123 0.000 1.107 40 I CB 2.238 40.198 38.000 -0.067 0.000 1.285 40 I HN 0.581 nan 8.210 nan 0.000 0.436 41 T N 1.779 116.153 114.554 -0.301 0.000 2.906 41 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 41 T C -0.939 173.503 174.700 -0.430 0.000 1.075 41 T CA -0.506 61.451 62.100 -0.239 0.000 1.005 41 T CB 1.689 70.481 68.868 -0.126 0.000 1.136 41 T HN 0.494 nan 8.240 nan 0.000 0.498 42 F N 0.494 120.473 119.950 0.049 0.000 2.598 42 F HA 0.523 5.050 4.527 -0.000 0.000 0.327 42 F C 1.632 177.451 175.800 0.032 0.000 1.057 42 F CA -1.421 56.622 58.000 0.071 0.000 0.957 42 F CB 2.033 41.096 39.000 0.105 0.000 1.278 42 F HN 0.786 nan 8.300 nan 0.000 0.484 43 K N -1.168 119.369 120.400 0.228 0.000 2.442 43 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 43 K C 1.103 177.761 176.600 0.096 0.000 1.042 43 K CA 1.586 57.947 56.287 0.123 0.000 0.958 43 K CB -0.382 32.177 32.500 0.099 0.000 0.766 43 K HN 0.582 nan 8.250 nan 0.000 0.474 44 S N -0.284 115.489 115.700 0.121 0.000 2.522 44 S HA 0.150 4.620 4.470 -0.000 0.000 0.227 44 S C 1.598 176.215 174.600 0.027 0.000 0.986 44 S CA 0.304 58.539 58.200 0.058 0.000 0.929 44 S CB -0.072 63.151 63.200 0.037 0.000 0.769 44 S HN 0.663 nan 8.310 nan 0.000 0.529 45 G N 0.914 109.738 108.800 0.040 0.000 2.232 45 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.226 45 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.226 45 G C 0.272 175.135 174.900 -0.062 0.000 0.996 45 G CA -0.204 44.889 45.100 -0.012 0.000 0.626 45 G HN 1.248 nan 8.290 nan 0.000 0.509 46 A N 0.646 123.428 122.820 -0.063 0.000 2.520 46 A HA 0.593 4.913 4.320 -0.000 0.000 0.245 46 A C 0.535 177.909 177.584 -0.350 0.000 1.072 46 A CA 1.609 53.494 52.037 -0.254 0.000 0.761 46 A CB 0.232 19.101 19.000 -0.219 0.000 1.004 46 A HN 0.843 nan 8.150 nan 0.000 0.499 47 T N 2.531 116.701 114.554 -0.641 0.000 2.841 47 T HA 0.680 5.030 4.350 -0.000 0.000 0.283 47 T C -0.940 173.295 174.700 -0.775 0.000 1.000 47 T CA 0.047 61.844 62.100 -0.504 0.000 0.977 47 T CB 0.546 69.265 68.868 -0.249 0.000 0.979 47 T HN 0.396 nan 8.240 nan 0.000 0.446 48 F N 1.281 121.283 119.950 0.087 0.000 2.620 48 F HA 0.672 5.199 4.527 -0.000 0.000 0.320 48 F C 0.066 175.901 175.800 0.059 0.000 1.069 48 F CA -1.069 56.994 58.000 0.104 0.000 0.953 48 F CB 2.016 41.120 39.000 0.173 0.000 1.322 48 F HN 0.539 nan 8.300 nan 0.000 0.479 49 Q N -0.682 119.292 119.800 0.290 0.000 2.501 49 Q HA 0.819 5.159 4.340 -0.000 0.000 0.288 49 Q C -2.220 173.881 176.000 0.169 0.000 1.051 49 Q CA -1.109 54.790 55.803 0.160 0.000 0.788 49 Q CB 2.563 31.364 28.738 0.105 0.000 1.469 49 Q HN 0.391 nan 8.270 nan 0.000 0.416 50 V N 2.284 122.265 119.914 0.112 0.000 2.250 50 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 50 V C -0.178 175.974 176.094 0.096 0.000 1.043 50 V CA -0.629 61.739 62.300 0.114 0.000 0.814 50 V CB 0.162 32.031 31.823 0.077 0.000 1.072 50 V HN 0.848 nan 8.190 nan 0.000 0.451 51 E N 2.668 122.947 120.200 0.132 0.000 2.492 51 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 51 E C -0.242 176.434 176.600 0.127 0.000 1.047 51 E CA -0.506 55.964 56.400 0.116 0.000 0.968 51 E CB 0.596 30.362 29.700 0.111 0.000 0.960 51 E HN 0.306 nan 8.360 nan 0.000 0.452 52 V N 3.345 123.315 119.914 0.093 0.000 2.599 52 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 52 V C -1.881 174.314 176.094 0.167 0.000 1.034 52 V CA -1.095 61.255 62.300 0.084 0.000 1.115 52 V CB 0.123 31.972 31.823 0.043 0.000 0.934 52 V HN 0.712 nan 8.190 nan 0.000 0.485 53 P HA 0.311 nan 4.420 nan 0.000 0.266 53 P C 0.341 177.767 177.300 0.210 0.000 1.215 53 P CA 0.694 63.923 63.100 0.216 0.000 0.763 53 P CB 0.651 32.372 31.700 0.035 0.000 0.806 54 G N 0.978 109.950 108.800 0.287 0.000 2.976 54 G HA2 0.309 4.269 3.960 -0.000 0.000 0.276 54 G HA3 0.309 4.269 3.960 -0.000 0.000 0.276 54 G C 0.823 175.725 174.900 0.004 0.000 1.207 54 G CA -0.076 45.061 45.100 0.061 0.000 0.803 54 G HN 0.295 nan 8.290 nan 0.000 0.572 55 S N -0.038 115.623 115.700 -0.065 0.000 2.453 55 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 55 S C 1.965 176.483 174.600 -0.137 0.000 1.005 55 S CA 1.728 59.885 58.200 -0.071 0.000 0.949 55 S CB -0.198 62.968 63.200 -0.057 0.000 0.774 55 S HN 0.657 nan 8.310 nan 0.000 0.510 56 Q N 1.198 120.825 119.800 -0.288 0.000 2.364 56 Q HA -0.067 4.273 4.340 -0.000 0.000 0.207 56 Q C -0.030 175.757 176.000 -0.355 0.000 0.970 56 Q CA 0.948 56.527 55.803 -0.373 0.000 0.888 56 Q CB -0.725 27.695 28.738 -0.529 0.000 0.951 56 Q HN 0.670 nan 8.270 nan 0.000 0.469 57 H N 1.148 120.171 119.070 -0.077 0.000 2.525 57 H HA 0.528 5.084 4.556 -0.000 0.000 0.340 57 H C 0.558 175.874 175.328 -0.019 0.000 1.168 57 H CA -0.858 55.162 56.048 -0.047 0.000 1.247 57 H CB 1.334 31.076 29.762 -0.032 0.000 1.568 57 H HN 0.190 nan 8.280 nan 0.000 0.536 58 I N -1.788 118.865 120.570 0.138 0.000 2.982 58 I HA 0.287 4.457 4.170 -0.000 0.000 0.312 58 I C 0.634 176.795 176.117 0.073 0.000 1.041 58 I CA -0.860 60.489 61.300 0.081 0.000 1.053 58 I CB 1.468 39.509 38.000 0.068 0.000 1.248 58 I HN 0.276 nan 8.210 nan 0.000 0.471 59 D N 1.316 121.745 120.400 0.049 0.000 2.182 59 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 59 D C 2.054 178.372 176.300 0.030 0.000 0.986 59 D CA 1.471 55.492 54.000 0.035 0.000 0.847 59 D CB 0.155 40.971 40.800 0.026 0.000 0.942 59 D HN 0.636 nan 8.370 nan 0.000 0.467 60 S N 0.849 116.571 115.700 0.038 0.000 2.359 60 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 60 S C 1.930 176.548 174.600 0.030 0.000 1.035 60 S CA 1.023 59.244 58.200 0.036 0.000 1.018 60 S CB -0.189 63.040 63.200 0.048 0.000 0.876 60 S HN 0.383 nan 8.310 nan 0.000 0.448 61 Q N 0.586 120.409 119.800 0.038 0.000 2.291 61 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 61 Q C 2.072 178.042 176.000 -0.051 0.000 0.976 61 Q CA 0.776 56.585 55.803 0.010 0.000 0.875 61 Q CB -0.155 28.605 28.738 0.036 0.000 0.927 61 Q HN 0.449 nan 8.270 nan 0.000 0.450 62 K N 1.084 121.461 120.400 -0.039 0.000 2.071 62 K HA -0.249 4.071 4.320 -0.000 0.000 0.217 62 K C 1.883 178.455 176.600 -0.046 0.000 1.054 62 K CA 1.884 58.140 56.287 -0.052 0.000 0.937 62 K CB 0.026 32.517 32.500 -0.016 0.000 0.719 62 K HN 0.107 nan 8.250 nan 0.000 0.454 63 K N -0.593 119.794 120.400 -0.021 0.000 2.116 63 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 63 K C 2.109 178.701 176.600 -0.013 0.000 1.052 63 K CA 0.852 57.131 56.287 -0.012 0.000 0.952 63 K CB 0.005 32.504 32.500 -0.002 0.000 0.729 63 K HN 0.138 nan 8.250 nan 0.000 0.446 64 A N 1.589 124.402 122.820 -0.012 0.000 2.024 64 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 64 A C 2.062 179.637 177.584 -0.014 0.000 1.164 64 A CA 1.222 53.256 52.037 -0.005 0.000 0.643 64 A CB -0.589 18.416 19.000 0.008 0.000 0.806 64 A HN 0.168 nan 8.150 nan 0.000 0.451 65 I N -0.568 119.973 120.570 -0.048 0.000 2.233 65 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 65 I C 2.373 178.476 176.117 -0.023 0.000 1.093 65 I CA 1.109 62.371 61.300 -0.063 0.000 1.380 65 I CB -0.339 37.568 38.000 -0.155 0.000 1.067 65 I HN 0.243 nan 8.210 nan 0.000 0.413 66 E N 0.664 120.852 120.200 -0.020 0.000 2.110 66 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 66 E C 2.114 178.722 176.600 0.014 0.000 0.988 66 E CA 1.005 57.405 56.400 0.001 0.000 0.804 66 E CB -0.426 29.274 29.700 -0.000 0.000 0.745 66 E HN 0.427 nan 8.360 nan 0.000 0.458 67 R N 0.161 120.667 120.500 0.010 0.000 2.073 67 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 67 R C 2.334 178.649 176.300 0.025 0.000 1.134 67 R CA 1.659 57.768 56.100 0.015 0.000 0.952 67 R CB -0.206 30.100 30.300 0.010 0.000 0.850 67 R HN 0.063 nan 8.270 nan 0.000 0.433 68 M N 1.355 120.970 119.600 0.025 0.000 2.080 68 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 68 M C 1.661 177.997 176.300 0.061 0.000 1.068 68 M CA 1.883 57.206 55.300 0.037 0.000 1.109 68 M CB -0.115 32.506 32.600 0.036 0.000 1.342 68 M HN 0.032 nan 8.290 nan 0.000 0.405 69 K N -0.296 120.143 120.400 0.064 0.000 2.147 69 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 69 K C 1.651 178.320 176.600 0.115 0.000 1.049 69 K CA 1.416 57.764 56.287 0.101 0.000 0.936 69 K CB -0.374 32.175 32.500 0.081 0.000 0.722 69 K HN 0.417 nan 8.250 nan 0.000 0.446 70 D N 0.265 120.707 120.400 0.070 0.000 2.097 70 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 70 D C 1.890 178.215 176.300 0.041 0.000 0.989 70 D CA 1.365 55.394 54.000 0.048 0.000 0.827 70 D CB -0.411 40.406 40.800 0.029 0.000 0.966 70 D HN 0.103 nan 8.370 nan 0.000 0.456 71 T N 1.443 116.024 114.554 0.046 0.000 2.720 71 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 71 T C 2.216 176.954 174.700 0.064 0.000 1.037 71 T CA 0.617 62.744 62.100 0.044 0.000 1.144 71 T CB -0.291 68.602 68.868 0.041 0.000 0.864 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.456 121.740 121.223 0.102 0.000 2.046 72 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 72 L C 2.854 179.796 176.870 0.121 0.000 1.077 72 L CA 1.397 56.329 54.840 0.153 0.000 0.747 72 L CB -0.543 41.642 42.059 0.209 0.000 0.896 72 L HN 0.196 nan 8.230 nan 0.000 0.432 73 R N 0.527 121.041 120.500 0.024 0.000 2.070 73 R HA -0.210 4.130 4.340 -0.000 0.000 0.233 73 R C 2.335 178.540 176.300 -0.157 0.000 1.137 73 R CA 1.763 57.655 56.100 -0.347 0.000 0.945 73 R CB -0.303 29.790 30.300 -0.346 0.000 0.845 73 R HN 0.186 nan 8.270 nan 0.000 0.430 74 I N 1.041 121.574 120.570 -0.061 0.000 2.315 74 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 74 I C 1.617 177.729 176.117 -0.009 0.000 1.117 74 I CA 1.750 63.029 61.300 -0.035 0.000 1.404 74 I CB -0.294 37.695 38.000 -0.019 0.000 1.071 74 I HN 0.198 nan 8.210 nan 0.000 0.419 75 T N -0.266 114.306 114.554 0.029 0.000 2.788 75 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 75 T C 1.690 176.427 174.700 0.062 0.000 1.044 75 T CA 1.951 64.082 62.100 0.052 0.000 1.139 75 T CB -0.563 68.360 68.868 0.091 0.000 0.867 75 T HN 0.504 nan 8.240 nan 0.000 0.454 76 Y N 1.916 122.185 120.300 -0.052 0.000 2.109 76 Y HA -0.020 4.530 4.550 -0.000 0.000 0.285 76 Y C 2.020 177.877 175.900 -0.072 0.000 1.131 76 Y CA 1.058 59.121 58.100 -0.061 0.000 1.121 76 Y CB -0.660 37.734 38.460 -0.110 0.000 0.987 76 Y HN 0.079 nan 8.280 nan 0.000 0.495 77 L N -0.095 121.018 121.223 -0.184 0.000 2.079 77 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 77 L C 2.267 179.009 176.870 -0.213 0.000 1.081 77 L CA 2.100 56.789 54.840 -0.252 0.000 0.752 77 L CB -1.134 40.866 42.059 -0.099 0.000 0.896 77 L HN 0.442 nan 8.230 nan 0.000 0.433 78 T N -4.284 110.191 114.554 -0.133 0.000 3.129 78 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 78 T C 0.670 175.314 174.700 -0.094 0.000 1.117 78 T CA -0.067 61.977 62.100 -0.093 0.000 1.034 78 T CB -0.112 68.726 68.868 -0.050 0.000 0.968 78 T HN 0.405 nan 8.240 nan 0.000 0.526 79 E N 0.791 120.908 120.200 -0.137 0.000 2.539 79 E HA -0.155 4.195 4.350 -0.000 0.000 0.253 79 E C -0.664 175.920 176.600 -0.027 0.000 1.145 79 E CA 0.459 56.798 56.400 -0.102 0.000 0.738 79 E CB -2.292 27.344 29.700 -0.107 0.000 1.308 79 E HN 0.538 nan 8.360 nan 0.000 0.409 80 T N 1.107 115.658 114.554 -0.005 0.000 2.919 80 T HA 0.103 4.453 4.350 -0.000 0.000 0.302 80 T C 0.451 175.185 174.700 0.056 0.000 1.031 80 T CA -0.133 61.980 62.100 0.021 0.000 1.127 80 T CB 1.102 69.982 68.868 0.021 0.000 0.952 80 T HN 0.116 nan 8.240 nan 0.000 0.540 81 K N 3.916 124.346 120.400 0.050 0.000 2.312 81 K HA 0.264 4.584 4.320 -0.000 0.000 0.287 81 K C -0.397 176.240 176.600 0.062 0.000 1.062 81 K CA -0.352 55.974 56.287 0.066 0.000 0.934 81 K CB 0.238 32.763 32.500 0.041 0.000 1.027 81 K HN 0.543 nan 8.250 nan 0.000 0.478 82 I N 4.308 124.933 120.570 0.092 0.000 2.395 82 I HA -0.030 4.140 4.170 -0.000 0.000 0.289 82 I C 1.006 177.117 176.117 -0.010 0.000 1.023 82 I CA -0.277 61.058 61.300 0.057 0.000 1.350 82 I CB 1.345 39.414 38.000 0.116 0.000 1.409 82 I HN 0.810 nan 8.210 nan 0.000 0.507 83 D N 5.660 126.046 120.400 -0.023 0.000 2.121 83 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 83 D C 0.289 176.547 176.300 -0.070 0.000 0.981 83 D CA 1.592 55.568 54.000 -0.040 0.000 0.875 83 D CB 0.474 41.256 40.800 -0.029 0.000 1.016 83 D HN 0.414 nan 8.370 nan 0.000 0.452 84 K N -0.776 119.579 120.400 -0.075 0.000 2.395 84 K HA 0.655 4.975 4.320 -0.000 0.000 0.245 84 K C -1.064 175.457 176.600 -0.130 0.000 1.017 84 K CA -0.810 55.419 56.287 -0.096 0.000 0.852 84 K CB 2.526 34.978 32.500 -0.080 0.000 1.311 84 K HN 0.007 nan 8.250 nan 0.000 0.452 85 L N 1.308 122.433 121.223 -0.164 0.000 2.482 85 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 85 L C -1.186 175.539 176.870 -0.243 0.000 0.967 85 L CA -0.896 53.804 54.840 -0.232 0.000 0.851 85 L CB 1.937 43.754 42.059 -0.404 0.000 1.242 85 L HN 0.728 nan 8.230 nan 0.000 0.404 86 c N 5.951 124.393 118.600 -0.263 0.000 2.281 86 c HA 0.695 5.265 4.570 -0.000 0.000 0.336 86 c C 0.271 174.116 174.090 -0.409 0.000 1.217 86 c CA -0.391 55.741 56.329 -0.329 0.000 1.730 86 c CB -0.402 41.910 42.510 -0.330 0.000 2.338 86 c HN 0.557 nan 8.230 nan 0.000 0.521 87 V N 4.424 124.122 119.914 -0.361 0.000 3.001 87 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 87 V C -0.819 175.149 176.094 -0.209 0.000 1.099 87 V CA -0.932 61.218 62.300 -0.249 0.000 0.989 87 V CB 1.723 33.580 31.823 0.056 0.000 1.040 87 V HN 0.866 nan 8.190 nan 0.000 0.434 88 W N 3.632 124.955 121.300 0.039 0.000 2.357 88 W HA 0.322 4.982 4.660 0.000 0.000 0.317 88 W C 0.618 177.199 176.519 0.103 0.000 1.101 88 W CA -0.247 57.126 57.345 0.047 0.000 1.380 88 W CB 1.036 30.517 29.460 0.034 0.000 1.266 88 W HN 1.024 nan 8.180 nan 0.000 0.419 89 N N 1.100 119.969 118.700 0.281 0.000 2.461 89 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 89 N C 0.607 176.239 175.510 0.203 0.000 1.134 89 N CA 0.424 53.627 53.050 0.255 0.000 0.878 89 N CB -0.431 38.191 38.487 0.226 0.000 0.972 89 N HN 0.239 nan 8.380 nan 0.000 0.456 90 N N 0.189 119.011 118.700 0.204 0.000 2.362 90 N HA 0.010 4.750 4.740 -0.000 0.000 0.211 90 N C -0.613 174.959 175.510 0.104 0.000 1.170 90 N CA 0.082 53.212 53.050 0.134 0.000 0.828 90 N CB 0.189 38.745 38.487 0.116 0.000 1.034 90 N HN -0.017 nan 8.380 nan 0.000 0.475 91 K N -0.438 120.043 120.400 0.135 0.000 2.435 91 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 91 K C -0.948 175.714 176.600 0.103 0.000 0.954 91 K CA -0.425 55.922 56.287 0.101 0.000 0.820 91 K CB 1.816 34.385 32.500 0.115 0.000 1.292 91 K HN -0.100 nan 8.250 nan 0.000 0.436 92 T N 3.547 118.141 114.554 0.066 0.000 2.864 92 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 92 T C -2.104 172.617 174.700 0.035 0.000 1.011 92 T CA -1.118 61.011 62.100 0.048 0.000 0.975 92 T CB 1.527 70.410 68.868 0.026 0.000 0.962 92 T HN 0.392 nan 8.240 nan 0.000 0.448 93 P HA 0.253 nan 4.420 nan 0.000 0.279 93 P C -0.421 176.957 177.300 0.130 0.000 1.282 93 P CA -0.728 62.395 63.100 0.038 0.000 0.788 93 P CB 0.741 32.430 31.700 -0.018 0.000 1.139 94 N N -0.218 118.596 118.700 0.190 0.000 2.411 94 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 94 N C 0.358 176.117 175.510 0.414 0.000 1.266 94 N CA 0.095 53.360 53.050 0.359 0.000 0.889 94 N CB 0.128 38.945 38.487 0.550 0.000 1.069 94 N HN 0.319 nan 8.380 nan 0.000 0.476 95 S N 3.149 119.073 115.700 0.372 0.000 2.548 95 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 95 S C 0.181 175.006 174.600 0.375 0.000 1.315 95 S CA -0.779 57.653 58.200 0.387 0.000 1.050 95 S CB 0.311 63.761 63.200 0.416 0.000 0.918 95 S HN 0.305 nan 8.310 nan 0.000 0.497 96 I N 4.353 125.078 120.570 0.259 0.000 2.496 96 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 96 I C 1.043 177.177 176.117 0.028 0.000 1.080 96 I CA -0.232 61.111 61.300 0.071 0.000 1.404 96 I CB 1.204 39.232 38.000 0.047 0.000 1.403 96 I HN 0.848 nan 8.210 nan 0.000 0.539 97 A N 5.087 127.714 122.820 -0.323 0.000 2.070 97 A HA 0.742 5.062 4.320 -0.000 0.000 0.202 97 A C 0.698 178.075 177.584 -0.344 0.000 1.277 97 A CA 0.558 52.237 52.037 -0.597 0.000 0.872 97 A CB 0.393 18.456 19.000 -1.562 0.000 0.933 97 A HN 0.750 nan 8.150 nan 0.000 0.475 98 A N -0.970 121.676 122.820 -0.289 0.000 2.609 98 A HA 0.740 5.060 4.320 -0.000 0.000 0.291 98 A C -1.403 176.093 177.584 -0.148 0.000 1.096 98 A CA -0.250 51.675 52.037 -0.186 0.000 0.684 98 A CB 0.796 19.680 19.000 -0.195 0.000 1.282 98 A HN 0.727 nan 8.150 nan 0.000 0.412 99 I N 0.582 121.094 120.570 -0.096 0.000 2.752 99 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 99 I C -0.619 175.467 176.117 -0.052 0.000 1.219 99 I CA -0.204 61.052 61.300 -0.073 0.000 1.030 99 I CB 2.310 40.291 38.000 -0.033 0.000 1.259 99 I HN 0.994 nan 8.210 nan 0.000 0.423 100 S N 6.797 122.467 115.700 -0.049 0.000 2.548 100 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 100 S C -0.978 173.610 174.600 -0.020 0.000 1.098 100 S CA -0.832 57.347 58.200 -0.035 0.000 0.930 100 S CB 2.091 65.264 63.200 -0.044 0.000 1.070 100 S HN 0.609 nan 8.310 nan 0.000 0.480 101 M N 1.808 121.402 119.600 -0.010 0.000 2.386 101 M HA 0.497 4.977 4.480 -0.000 0.000 0.293 101 M C -1.065 175.232 176.300 -0.004 0.000 1.120 101 M CA -0.199 55.101 55.300 -0.001 0.000 0.909 101 M CB 2.702 35.309 32.600 0.011 0.000 1.661 101 M HN 0.880 nan 8.290 nan 0.000 0.452 102 E N 2.601 122.800 120.200 -0.003 0.000 2.279 102 E HA 0.367 4.717 4.350 -0.000 0.000 0.252 102 E C -1.350 175.249 176.600 -0.002 0.000 0.894 102 E CA -0.479 55.918 56.400 -0.005 0.000 0.785 102 E CB 1.454 31.149 29.700 -0.009 0.000 1.237 102 E HN 0.462 nan 8.360 nan 0.000 0.418 103 K N 2.477 122.876 120.400 -0.001 0.000 2.138 103 K HA 0.233 4.553 4.320 -0.000 0.000 0.251 103 K C 0.033 176.632 176.600 -0.002 0.000 1.015 103 K CA -0.484 55.802 56.287 -0.000 0.000 0.917 103 K CB 0.524 33.024 32.500 -0.001 0.000 1.021 103 K HN 0.475 nan 8.250 nan 0.000 0.485 104 L N 1.181 122.403 121.223 -0.001 0.000 3.762 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.460 104 L C -1.161 175.707 176.870 -0.002 0.000 1.255 104 L CA 0.967 55.806 54.840 -0.002 0.000 0.783 104 L CB -1.698 40.359 42.059 -0.002 0.000 1.600 104 L HN 0.712 nan 8.230 nan 0.000 0.862 105 A N 0.982 123.801 122.820 -0.001 0.000 2.412 105 A HA 0.778 5.098 4.320 -0.000 0.000 0.334 105 A C 0.736 178.319 177.584 -0.001 0.000 1.419 105 A CA 0.446 52.482 52.037 -0.002 0.000 0.930 105 A CB 0.722 19.721 19.000 -0.003 0.000 1.149 105 A HN 0.950 nan 8.150 nan 0.000 0.515 106 G N 0.000 108.799 108.800 -0.001 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925