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 1msa_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHTG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.402 176.300 0.170 0.000 2.045 1 D CA 0.000 54.078 54.000 0.130 0.000 0.868 1 D CB 0.000 40.869 40.800 0.115 0.000 0.688 2 N N 0.414 119.212 118.700 0.164 0.000 2.184 2 N HA 0.188 4.928 4.740 -0.000 0.000 0.206 2 N C -0.034 175.514 175.510 0.063 0.000 1.151 2 N CA 0.166 53.313 53.050 0.161 0.000 0.878 2 N CB 0.779 39.389 38.487 0.204 0.000 1.014 2 N HN 0.379 nan 8.380 nan 0.000 0.512 3 I N 0.944 121.523 120.570 0.015 0.000 2.509 3 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 3 I C -1.268 174.761 176.117 -0.146 0.000 1.020 3 I CA -1.158 60.056 61.300 -0.143 0.000 1.088 3 I CB 2.506 40.299 38.000 -0.346 0.000 1.267 3 I HN -0.146 nan 8.210 nan 0.000 0.430 4 L N 7.492 128.625 121.223 -0.151 0.000 2.318 4 L HA 0.481 4.821 4.340 -0.000 0.000 0.277 4 L C -1.137 175.689 176.870 -0.074 0.000 1.008 4 L CA -0.233 54.597 54.840 -0.017 0.000 0.846 4 L CB 0.446 42.564 42.059 0.099 0.000 1.220 4 L HN 0.282 nan 8.230 nan 0.000 0.423 5 Y N 1.851 122.212 120.300 0.102 0.000 2.336 5 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 5 Y C 1.238 177.207 175.900 0.114 0.000 1.211 5 Y CA -0.049 58.111 58.100 0.100 0.000 1.346 5 Y CB 0.827 39.329 38.460 0.070 0.000 1.271 5 Y HN 0.717 nan 8.280 nan 0.000 0.538 6 S N 0.756 116.626 115.700 0.283 0.000 2.563 6 S HA 0.333 4.803 4.470 -0.000 0.000 0.294 6 S C 1.171 175.888 174.600 0.196 0.000 1.279 6 S CA 0.038 58.380 58.200 0.236 0.000 1.069 6 S CB 0.293 63.667 63.200 0.290 0.000 0.828 6 S HN 1.402 nan 8.310 nan 0.000 0.497 7 G N 1.732 110.629 108.800 0.161 0.000 2.213 7 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 7 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 7 G C -0.233 174.740 174.900 0.122 0.000 0.992 7 G CA 0.058 45.233 45.100 0.124 0.000 0.632 7 G HN 0.778 nan 8.290 nan 0.000 0.511 8 E N 0.347 120.640 120.200 0.155 0.000 2.222 8 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 8 E C -0.527 176.167 176.600 0.157 0.000 0.982 8 E CA -0.227 56.262 56.400 0.148 0.000 0.842 8 E CB 1.484 31.295 29.700 0.185 0.000 1.144 8 E HN 0.082 nan 8.360 nan 0.000 0.397 9 T N 1.798 116.433 114.554 0.136 0.000 2.876 9 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 9 T C -0.801 173.981 174.700 0.136 0.000 1.014 9 T CA -0.634 61.565 62.100 0.166 0.000 0.986 9 T CB 0.653 69.603 68.868 0.137 0.000 1.021 9 T HN 0.216 nan 8.240 nan 0.000 0.458 10 L N 2.819 124.142 121.223 0.168 0.000 2.294 10 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 10 L C 0.520 177.479 176.870 0.149 0.000 1.015 10 L CA -0.577 54.336 54.840 0.122 0.000 0.831 10 L CB 1.443 43.569 42.059 0.112 0.000 1.217 10 L HN 0.622 nan 8.230 nan 0.000 0.420 11 S N 0.735 116.496 115.700 0.101 0.000 2.617 11 S HA 0.186 4.656 4.470 -0.000 0.000 0.259 11 S C 0.257 174.928 174.600 0.117 0.000 1.301 11 S CA -0.708 57.562 58.200 0.117 0.000 0.984 11 S CB 0.779 64.007 63.200 0.047 0.000 0.954 11 S HN 0.665 nan 8.310 nan 0.000 0.572 12 T N 0.564 115.194 114.554 0.127 0.000 2.908 12 T HA 0.409 4.759 4.350 -0.000 0.000 0.301 12 T C 1.390 176.147 174.700 0.094 0.000 1.019 12 T CA 0.116 62.279 62.100 0.105 0.000 1.152 12 T CB -0.017 68.909 68.868 0.097 0.000 0.966 12 T HN 1.183 nan 8.240 nan 0.000 0.540 13 G N 2.022 110.887 108.800 0.110 0.000 2.199 13 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 13 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 13 G C -0.115 174.916 174.900 0.219 0.000 0.982 13 G CA 0.117 45.306 45.100 0.147 0.000 0.632 13 G HN 0.809 nan 8.290 nan 0.000 0.529 14 E N -0.307 119.974 120.200 0.135 0.000 2.283 14 E HA 0.669 5.019 4.350 -0.000 0.000 0.271 14 E C -0.014 176.649 176.600 0.105 0.000 1.031 14 E CA -0.295 56.112 56.400 0.012 0.000 0.868 14 E CB 0.814 30.484 29.700 -0.050 0.000 1.094 14 E HN 0.588 nan 8.360 nan 0.000 0.401 15 F N -1.079 118.921 119.950 0.083 0.000 2.711 15 F HA 0.518 5.045 4.527 0.000 0.000 0.313 15 F C -1.680 174.212 175.800 0.154 0.000 1.141 15 F CA -1.301 56.764 58.000 0.108 0.000 0.941 15 F CB 0.712 39.779 39.000 0.112 0.000 1.349 15 F HN 0.152 nan 8.300 nan 0.000 0.464 16 L N 2.599 124.108 121.223 0.477 0.000 2.322 16 L HA 0.540 4.880 4.340 -0.000 0.000 0.279 16 L C -0.792 176.393 176.870 0.525 0.000 1.036 16 L CA -0.816 54.267 54.840 0.406 0.000 0.807 16 L CB 1.759 44.038 42.059 0.368 0.000 1.226 16 L HN 0.875 nan 8.230 nan 0.000 0.433 17 N N 1.840 120.803 118.700 0.438 0.000 2.329 17 N HA 0.400 5.140 4.740 -0.000 0.000 0.282 17 N C -1.791 173.936 175.510 0.360 0.000 1.198 17 N CA -0.623 52.665 53.050 0.396 0.000 0.790 17 N CB 2.900 41.621 38.487 0.391 0.000 1.579 17 N HN 0.556 nan 8.380 nan 0.000 0.475 18 Y N 0.188 120.585 120.300 0.161 0.000 2.262 18 Y HA 0.383 4.933 4.550 -0.000 0.000 0.317 18 Y C 0.531 176.360 175.900 -0.119 0.000 1.230 18 Y CA 0.730 58.877 58.100 0.078 0.000 1.166 18 Y CB 0.528 39.080 38.460 0.153 0.000 1.254 18 Y HN 1.130 nan 8.280 nan 0.000 0.405 19 G N 2.902 111.404 108.800 -0.496 0.000 2.596 19 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.304 19 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.304 19 G C 0.955 175.658 174.900 -0.328 0.000 1.189 19 G CA 0.800 45.612 45.100 -0.480 0.000 0.986 19 G HN 1.540 nan 8.290 nan 0.000 0.548 20 S N 0.202 115.631 115.700 -0.452 0.000 2.605 20 S HA 0.520 4.990 4.470 -0.000 0.000 0.217 20 S C 0.313 174.923 174.600 0.018 0.000 0.958 20 S CA 0.276 58.355 58.200 -0.201 0.000 0.919 20 S CB 0.090 63.207 63.200 -0.139 0.000 0.780 20 S HN 0.589 nan 8.310 nan 0.000 0.507 21 F N 1.863 121.883 119.950 0.116 0.000 2.404 21 F HA 0.660 5.187 4.527 -0.000 0.000 0.345 21 F C -0.035 175.865 175.800 0.168 0.000 1.110 21 F CA -2.167 55.924 58.000 0.152 0.000 1.130 21 F CB 1.005 40.105 39.000 0.167 0.000 1.129 21 F HN -0.155 nan 8.300 nan 0.000 0.500 22 V N 4.372 124.516 119.914 0.383 0.000 2.577 22 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 22 V C -1.222 175.126 176.094 0.425 0.000 1.042 22 V CA -0.777 61.705 62.300 0.303 0.000 0.872 22 V CB 2.047 33.912 31.823 0.070 0.000 0.998 22 V HN 0.512 nan 8.190 nan 0.000 0.423 23 F N 6.536 126.637 119.950 0.251 0.000 2.293 23 F HA 0.666 5.193 4.527 -0.000 0.000 0.370 23 F C -0.434 175.523 175.800 0.261 0.000 1.090 23 F CA -0.986 57.139 58.000 0.207 0.000 1.133 23 F CB 0.820 39.908 39.000 0.147 0.000 1.360 23 F HN 0.457 nan 8.300 nan 0.000 0.489 24 I N 6.662 127.250 120.570 0.031 0.000 2.530 24 I HA 0.406 4.576 4.170 -0.000 0.000 0.297 24 I C -0.838 175.226 176.117 -0.088 0.000 1.011 24 I CA -1.210 60.134 61.300 0.074 0.000 1.107 24 I CB 1.714 39.826 38.000 0.188 0.000 1.285 24 I HN 0.580 nan 8.210 nan 0.000 0.436 25 M N 7.422 127.006 119.600 -0.027 0.000 2.435 25 M HA 0.305 4.785 4.480 -0.000 0.000 0.344 25 M C -0.468 175.849 176.300 0.028 0.000 1.329 25 M CA 0.166 55.442 55.300 -0.040 0.000 1.320 25 M CB -0.030 32.574 32.600 0.008 0.000 1.309 25 M HN 0.510 nan 8.290 nan 0.000 0.451 26 Q N 1.415 121.223 119.800 0.013 0.000 2.535 26 Q HA 0.040 4.380 4.340 -0.000 0.000 0.228 26 Q C 0.641 176.662 176.000 0.035 0.000 1.062 26 Q CA -0.295 55.531 55.803 0.039 0.000 0.967 26 Q CB 0.588 29.347 28.738 0.036 0.000 1.273 26 Q HN 0.552 nan 8.270 nan 0.000 0.554 27 E N 1.218 121.442 120.200 0.040 0.000 2.274 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 27 E C 0.844 177.460 176.600 0.026 0.000 0.996 27 E CA 0.831 57.255 56.400 0.039 0.000 0.840 27 E CB 0.049 29.772 29.700 0.038 0.000 0.772 27 E HN 0.611 nan 8.360 nan 0.000 0.491 28 D N -1.231 119.177 120.400 0.013 0.000 2.328 28 D HA -0.047 4.593 4.640 -0.000 0.000 0.226 28 D C 0.579 176.870 176.300 -0.014 0.000 1.066 28 D CA -0.126 53.874 54.000 0.001 0.000 0.861 28 D CB -0.482 40.316 40.800 -0.004 0.000 0.912 28 D HN 0.011 nan 8.370 nan 0.000 0.521 29 c N -0.754 117.836 118.600 -0.015 0.000 4.617 29 c HA -0.187 4.383 4.570 -0.000 0.000 0.260 29 c C 0.272 174.312 174.090 -0.082 0.000 1.288 29 c CA -0.125 56.183 56.329 -0.035 0.000 1.668 29 c CB -3.046 39.448 42.510 -0.027 0.000 1.518 29 c HN 0.559 nan 8.230 nan 0.000 0.708 30 N N 0.826 119.471 118.700 -0.092 0.000 2.426 30 N HA 0.578 5.318 4.740 -0.000 0.000 0.275 30 N C -0.724 174.676 175.510 -0.183 0.000 1.019 30 N CA -0.303 52.654 53.050 -0.156 0.000 0.941 30 N CB 0.881 39.289 38.487 -0.133 0.000 1.123 30 N HN 0.432 nan 8.380 nan 0.000 0.486 31 L N 5.339 126.390 121.223 -0.286 0.000 2.272 31 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 31 L C -1.275 175.425 176.870 -0.284 0.000 1.045 31 L CA -0.458 54.187 54.840 -0.324 0.000 0.842 31 L CB 0.550 42.369 42.059 -0.400 0.000 1.224 31 L HN 0.226 nan 8.230 nan 0.000 0.430 32 V N 5.269 125.049 119.914 -0.223 0.000 2.581 32 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 32 V C -0.433 175.637 176.094 -0.039 0.000 1.041 32 V CA -0.797 61.381 62.300 -0.204 0.000 0.907 32 V CB 1.789 33.335 31.823 -0.461 0.000 0.994 32 V HN 0.638 nan 8.190 nan 0.000 0.442 33 L N 4.731 126.020 121.223 0.110 0.000 2.276 33 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 33 L C -1.222 175.654 176.870 0.009 0.000 1.024 33 L CA 0.090 55.088 54.840 0.263 0.000 0.826 33 L CB 0.474 42.732 42.059 0.331 0.000 1.211 33 L HN 0.544 nan 8.230 nan 0.000 0.422 34 Y N 2.587 122.996 120.300 0.182 0.000 2.387 34 Y HA 0.458 5.007 4.550 -0.000 0.000 0.336 34 Y C -0.112 175.897 175.900 0.182 0.000 1.067 34 Y CA -0.529 57.652 58.100 0.134 0.000 1.114 34 Y CB 1.566 40.077 38.460 0.085 0.000 1.208 34 Y HN 0.533 nan 8.280 nan 0.000 0.458 35 D N 2.649 123.252 120.400 0.337 0.000 2.472 35 D HA 0.467 5.107 4.640 -0.000 0.000 0.234 35 D C 0.229 176.677 176.300 0.245 0.000 1.088 35 D CA 0.121 54.333 54.000 0.352 0.000 0.882 35 D CB 0.329 41.309 40.800 0.300 0.000 1.037 35 D HN 0.458 nan 8.370 nan 0.000 0.520 36 V N 3.156 123.185 119.914 0.192 0.000 0.688 36 V HA -0.380 3.740 4.120 -0.000 0.000 0.092 36 V C 1.359 177.487 176.094 0.056 0.000 0.816 36 V CA 1.856 64.206 62.300 0.083 0.000 3.105 36 V CB -1.119 30.739 31.823 0.058 0.000 0.212 36 V HN 0.765 nan 8.190 nan 0.000 0.133 37 D N 0.641 121.072 120.400 0.052 0.000 2.363 37 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 37 D C 0.458 176.859 176.300 0.169 0.000 1.093 37 D CA 0.385 54.396 54.000 0.019 0.000 0.837 37 D CB 0.300 41.093 40.800 -0.012 0.000 0.948 37 D HN 0.709 nan 8.370 nan 0.000 0.507 38 K N 1.968 122.507 120.400 0.230 0.000 2.263 38 K HA 0.292 4.612 4.320 -0.000 0.000 0.272 38 K C -2.691 174.060 176.600 0.252 0.000 1.033 38 K CA -2.157 54.263 56.287 0.221 0.000 0.884 38 K CB 1.716 34.295 32.500 0.132 0.000 1.107 38 K HN -0.144 nan 8.250 nan 0.000 0.460 39 P HA 0.022 nan 4.420 nan 0.000 0.270 39 P C 0.156 177.422 177.300 -0.056 0.000 1.242 39 P CA -0.186 62.815 63.100 -0.165 0.000 0.768 39 P CB 0.583 32.133 31.700 -0.250 0.000 0.820 40 I N 1.077 121.633 120.570 -0.023 0.000 3.265 40 I HA 0.194 4.364 4.170 -0.000 0.000 0.282 40 I C 0.628 176.823 176.117 0.130 0.000 1.207 40 I CA 0.648 61.974 61.300 0.044 0.000 1.449 40 I CB -0.658 37.364 38.000 0.037 0.000 1.121 40 I HN 0.430 nan 8.210 nan 0.000 0.442 41 W N 0.450 121.671 121.300 -0.132 0.000 3.275 41 W HA 0.609 5.269 4.660 -0.000 0.000 0.306 41 W C -1.794 174.632 176.519 -0.155 0.000 1.259 41 W CA -0.546 56.731 57.345 -0.113 0.000 1.194 41 W CB 1.222 30.636 29.460 -0.077 0.000 1.375 41 W HN -0.109 nan 8.180 nan 0.000 0.564 42 A N 1.495 123.789 122.820 -0.876 0.000 2.594 42 A HA 0.521 4.841 4.320 -0.000 0.000 0.295 42 A C 0.298 177.042 177.584 -1.399 0.000 1.071 42 A CA 0.015 51.521 52.037 -0.884 0.000 0.685 42 A CB 1.248 19.945 19.000 -0.504 0.000 1.285 42 A HN 0.979 nan 8.150 nan 0.000 0.405 43 T N -1.046 112.830 114.554 -1.130 0.000 3.055 43 T HA 0.054 4.404 4.350 -0.000 0.000 0.265 43 T C 0.520 174.868 174.700 -0.587 0.000 1.111 43 T CA 0.890 62.342 62.100 -1.081 0.000 1.118 43 T CB -0.405 67.677 68.868 -1.311 0.000 0.909 43 T HN 0.986 nan 8.240 nan 0.000 0.501 44 N N 1.232 119.653 118.700 -0.465 0.000 2.780 44 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 44 N C 0.349 175.747 175.510 -0.188 0.000 1.102 44 N CA 1.300 54.181 53.050 -0.282 0.000 0.697 44 N CB -2.070 36.275 38.487 -0.237 0.000 1.028 44 N HN 0.823 nan 8.380 nan 0.000 0.554 45 T N -3.520 110.918 114.554 -0.194 0.000 3.176 45 T HA 0.341 4.691 4.350 -0.000 0.000 0.263 45 T C 1.050 175.695 174.700 -0.091 0.000 1.021 45 T CA 0.094 62.126 62.100 -0.114 0.000 0.905 45 T CB 0.446 69.255 68.868 -0.098 0.000 1.057 45 T HN 0.401 nan 8.240 nan 0.000 0.558 46 G N 0.239 108.979 108.800 -0.100 0.000 2.313 46 G HA2 0.408 4.368 3.960 -0.000 0.000 0.250 46 G HA3 0.408 4.368 3.960 -0.000 0.000 0.250 46 G C 1.183 176.056 174.900 -0.045 0.000 1.281 46 G CA 0.012 45.070 45.100 -0.069 0.000 0.917 46 G HN 1.091 nan 8.290 nan 0.000 0.501 47 G N 1.376 110.158 108.800 -0.030 0.000 2.176 47 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 47 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 47 G C 1.201 176.092 174.900 -0.015 0.000 0.979 47 G CA 0.461 45.550 45.100 -0.019 0.000 0.641 47 G HN 0.738 nan 8.290 nan 0.000 0.530 48 L N -0.222 120.990 121.223 -0.019 0.000 2.478 48 L HA 0.400 4.740 4.340 -0.000 0.000 0.223 48 L C 1.404 178.272 176.870 -0.004 0.000 1.140 48 L CA 1.187 56.020 54.840 -0.013 0.000 0.842 48 L CB -0.039 42.011 42.059 -0.016 0.000 0.953 48 L HN 0.423 nan 8.230 nan 0.000 0.452 49 S N -1.781 113.919 115.700 -0.001 0.000 2.682 49 S HA 0.483 4.953 4.470 -0.000 0.000 0.280 49 S C -1.588 173.022 174.600 0.016 0.000 1.207 49 S CA -0.768 57.439 58.200 0.011 0.000 0.987 49 S CB 1.131 64.340 63.200 0.015 0.000 1.263 49 S HN 0.018 nan 8.310 nan 0.000 0.494 50 R N 0.383 120.901 120.500 0.030 0.000 2.707 50 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 50 R C -0.884 175.453 176.300 0.062 0.000 1.011 50 R CA -0.106 56.016 56.100 0.038 0.000 0.893 50 R CB 1.387 31.708 30.300 0.035 0.000 1.233 50 R HN 0.971 nan 8.270 nan 0.000 0.464 51 S N 0.058 115.800 115.700 0.070 0.000 3.682 51 S HA -0.171 4.298 4.470 -0.000 0.000 0.354 51 S C 0.456 175.155 174.600 0.165 0.000 1.034 51 S CA 0.666 58.929 58.200 0.105 0.000 1.084 51 S CB -1.675 61.584 63.200 0.098 0.000 0.903 51 S HN 0.603 nan 8.310 nan 0.000 0.470 52 c N 1.432 120.107 118.600 0.124 0.000 2.639 52 c HA 0.679 5.249 4.570 -0.000 0.000 0.360 52 c C 0.586 174.818 174.090 0.236 0.000 1.351 52 c CA -0.346 56.050 56.329 0.112 0.000 2.408 52 c CB -0.475 42.038 42.510 0.005 0.000 2.517 52 c HN 0.649 nan 8.230 nan 0.000 0.696 53 F N 0.360 120.380 119.950 0.116 0.000 2.588 53 F HA 0.755 5.282 4.527 -0.000 0.000 0.314 53 F C -1.021 174.876 175.800 0.161 0.000 1.069 53 F CA -1.575 56.497 58.000 0.120 0.000 0.931 53 F CB 0.694 39.762 39.000 0.113 0.000 1.260 53 F HN 0.314 nan 8.300 nan 0.000 0.465 54 L N 2.213 123.612 121.223 0.294 0.000 2.296 54 L HA 0.713 5.053 4.340 -0.000 0.000 0.286 54 L C -0.576 176.479 176.870 0.308 0.000 1.023 54 L CA -0.029 54.944 54.840 0.222 0.000 0.812 54 L CB 1.469 43.614 42.059 0.143 0.000 1.223 54 L HN 0.810 nan 8.230 nan 0.000 0.421 55 S N 5.320 121.211 115.700 0.318 0.000 2.552 55 S HA 0.580 5.050 4.470 -0.000 0.000 0.314 55 S C -0.572 174.171 174.600 0.238 0.000 1.099 55 S CA -0.693 57.702 58.200 0.325 0.000 1.070 55 S CB 0.835 64.314 63.200 0.465 0.000 0.998 55 S HN 0.685 nan 8.310 nan 0.000 0.474 56 M N 5.543 125.263 119.600 0.201 0.000 2.151 56 M HA 0.380 4.860 4.480 -0.000 0.000 0.349 56 M C -0.281 176.103 176.300 0.140 0.000 1.284 56 M CA 0.148 55.541 55.300 0.154 0.000 1.173 56 M CB 0.278 32.970 32.600 0.155 0.000 1.469 56 M HN 0.642 nan 8.290 nan 0.000 0.439 57 Q N 1.424 121.283 119.800 0.098 0.000 2.318 57 Q HA 0.284 4.624 4.340 -0.000 0.000 0.222 57 Q C 1.040 177.090 176.000 0.083 0.000 1.003 57 Q CA 0.221 56.078 55.803 0.091 0.000 0.936 57 Q CB 0.717 29.501 28.738 0.077 0.000 1.204 57 Q HN 0.798 nan 8.270 nan 0.000 0.524 58 T N -2.971 111.653 114.554 0.117 0.000 3.085 58 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 58 T C 0.785 175.606 174.700 0.203 0.000 1.127 58 T CA 0.927 63.141 62.100 0.191 0.000 1.103 58 T CB -0.075 68.879 68.868 0.144 0.000 0.921 58 T HN 0.685 nan 8.240 nan 0.000 0.510 59 D N 0.664 121.094 120.400 0.051 0.000 2.328 59 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 59 D C 1.618 177.752 176.300 -0.277 0.000 1.072 59 D CA 0.409 54.408 54.000 -0.002 0.000 0.850 59 D CB -0.605 40.194 40.800 -0.002 0.000 0.922 59 D HN 0.527 nan 8.370 nan 0.000 0.516 60 G N 0.238 108.618 108.800 -0.699 0.000 2.176 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 60 G C 0.087 174.672 174.900 -0.525 0.000 0.979 60 G CA -0.049 44.282 45.100 -1.282 0.000 0.641 60 G HN 0.516 nan 8.290 nan 0.000 0.530 61 N N 0.161 118.693 118.700 -0.280 0.000 2.472 61 N HA 0.537 5.277 4.740 -0.000 0.000 0.277 61 N C -0.373 175.085 175.510 -0.087 0.000 1.081 61 N CA -0.491 52.458 53.050 -0.170 0.000 0.973 61 N CB 1.176 39.589 38.487 -0.124 0.000 1.105 61 N HN 0.282 nan 8.380 nan 0.000 0.470 62 L N 4.868 126.052 121.223 -0.064 0.000 2.262 62 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 62 L C -1.211 175.698 176.870 0.065 0.000 1.035 62 L CA -0.465 54.419 54.840 0.073 0.000 0.820 62 L CB 0.800 42.964 42.059 0.174 0.000 1.204 62 L HN 0.223 nan 8.230 nan 0.000 0.424 63 V N 5.242 125.196 119.914 0.065 0.000 2.680 63 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 63 V C -0.352 175.699 176.094 -0.072 0.000 1.052 63 V CA -0.885 61.354 62.300 -0.102 0.000 0.908 63 V CB 2.034 33.614 31.823 -0.405 0.000 1.001 63 V HN 0.363 nan 8.190 nan 0.000 0.431 64 V N 4.659 124.534 119.914 -0.065 0.000 2.364 64 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 64 V C -0.827 175.031 176.094 -0.393 0.000 1.036 64 V CA -0.372 61.871 62.300 -0.096 0.000 0.880 64 V CB 0.676 32.541 31.823 0.070 0.000 0.991 64 V HN 0.717 nan 8.190 nan 0.000 0.460 65 Y N 3.915 123.944 120.300 -0.451 0.000 2.457 65 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 65 Y C 0.668 176.217 175.900 -0.586 0.000 1.119 65 Y CA -0.910 56.810 58.100 -0.635 0.000 1.143 65 Y CB 1.414 39.164 38.460 -1.183 0.000 1.230 65 Y HN 0.754 nan 8.280 nan 0.000 0.469 66 N N 1.200 119.837 118.700 -0.105 0.000 2.447 66 N HA 0.338 5.078 4.740 -0.000 0.000 0.271 66 N C -2.505 173.088 175.510 0.138 0.000 1.226 66 N CA -2.348 50.703 53.050 0.002 0.000 0.980 66 N CB 0.283 38.788 38.487 0.030 0.000 1.206 66 N HN 0.140 nan 8.380 nan 0.000 0.558 67 P HA -0.065 nan 4.420 nan 0.000 0.217 67 P C 0.460 177.884 177.300 0.205 0.000 1.148 67 P CA 1.489 64.740 63.100 0.250 0.000 0.828 67 P CB 0.064 31.854 31.700 0.149 0.000 0.783 68 S N -1.561 114.225 115.700 0.143 0.000 2.593 68 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 68 S C 0.544 175.217 174.600 0.121 0.000 0.966 68 S CA -0.010 58.256 58.200 0.109 0.000 0.914 68 S CB -0.814 62.431 63.200 0.075 0.000 0.776 68 S HN 0.179 nan 8.310 nan 0.000 0.523 69 N N 1.003 119.806 118.700 0.171 0.000 2.882 69 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 69 N C -0.272 175.372 175.510 0.224 0.000 1.079 69 N CA 0.646 53.791 53.050 0.157 0.000 0.800 69 N CB -0.768 37.762 38.487 0.072 0.000 1.124 69 N HN 0.482 nan 8.380 nan 0.000 0.557 70 K N 1.664 122.176 120.400 0.186 0.000 2.227 70 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 70 K C -2.590 174.070 176.600 0.100 0.000 1.041 70 K CA -1.373 54.999 56.287 0.142 0.000 0.905 70 K CB 1.182 33.724 32.500 0.069 0.000 1.068 70 K HN -0.176 nan 8.250 nan 0.000 0.470 71 P HA 0.061 nan 4.420 nan 0.000 0.267 71 P C -0.037 177.178 177.300 -0.141 0.000 1.205 71 P CA 0.198 63.147 63.100 -0.251 0.000 0.765 71 P CB 0.608 32.151 31.700 -0.260 0.000 0.828 72 I N 0.702 121.188 120.570 -0.140 0.000 4.288 72 I HA 0.295 4.465 4.170 -0.000 0.000 0.331 72 I C -0.069 176.095 176.117 0.078 0.000 1.322 72 I CA 0.315 61.597 61.300 -0.029 0.000 1.149 72 I CB 0.411 38.397 38.000 -0.023 0.000 1.112 72 I HN 0.390 nan 8.210 nan 0.000 0.403 73 W N 0.727 121.917 121.300 -0.185 0.000 3.319 73 W HA 0.593 5.253 4.660 -0.000 0.000 0.300 73 W C -1.973 174.452 176.519 -0.157 0.000 1.244 73 W CA -0.480 56.783 57.345 -0.137 0.000 1.193 73 W CB 0.903 30.302 29.460 -0.102 0.000 1.359 73 W HN -0.197 nan 8.180 nan 0.000 0.568 74 A N 1.718 123.758 122.820 -1.300 0.000 2.604 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 74 A C 0.303 176.905 177.584 -1.637 0.000 1.067 74 A CA -0.027 51.296 52.037 -1.190 0.000 0.683 74 A CB 1.099 19.753 19.000 -0.577 0.000 1.281 74 A HN 1.176 nan 8.150 nan 0.000 0.407 75 S N 0.588 115.673 115.700 -1.024 0.000 2.453 75 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 75 S C 0.563 174.950 174.600 -0.354 0.000 1.005 75 S CA 1.051 58.934 58.200 -0.529 0.000 0.949 75 S CB -0.740 62.365 63.200 -0.158 0.000 0.774 75 S HN 1.161 nan 8.310 nan 0.000 0.510 76 N N 0.754 119.239 118.700 -0.357 0.000 2.783 76 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 76 N C -0.073 175.337 175.510 -0.167 0.000 1.089 76 N CA 0.811 53.716 53.050 -0.242 0.000 0.690 76 N CB -1.834 36.522 38.487 -0.220 0.000 0.991 76 N HN 0.735 nan 8.380 nan 0.000 0.552 77 T N -3.543 110.909 114.554 -0.169 0.000 3.228 77 T HA 0.370 4.720 4.350 -0.000 0.000 0.278 77 T C 0.943 175.550 174.700 -0.155 0.000 1.014 77 T CA -0.026 61.990 62.100 -0.140 0.000 0.904 77 T CB 0.504 69.287 68.868 -0.142 0.000 1.110 77 T HN 0.395 nan 8.240 nan 0.000 0.541 78 G N -0.202 108.513 108.800 -0.140 0.000 2.380 78 G HA2 0.507 4.467 3.960 -0.000 0.000 0.242 78 G HA3 0.507 4.467 3.960 -0.000 0.000 0.242 78 G C 0.321 175.176 174.900 -0.076 0.000 1.298 78 G CA 0.134 45.162 45.100 -0.120 0.000 0.878 78 G HN 0.680 nan 8.290 nan 0.000 0.542 79 G N 0.502 109.271 108.800 -0.052 0.000 3.046 79 G HA2 0.370 4.330 3.960 -0.000 0.000 0.137 79 G HA3 0.370 4.330 3.960 -0.000 0.000 0.137 79 G C -0.360 174.576 174.900 0.060 0.000 1.207 79 G CA -0.279 44.827 45.100 0.010 0.000 1.218 79 G HN 0.806 nan 8.290 nan 0.000 0.625 80 Q N 1.230 121.100 119.800 0.117 0.000 2.311 80 Q HA 0.097 4.437 4.340 -0.000 0.000 0.272 80 Q C -0.423 175.700 176.000 0.205 0.000 1.012 80 Q CA -0.151 55.732 55.803 0.133 0.000 0.891 80 Q CB 0.189 28.998 28.738 0.119 0.000 1.201 80 Q HN 0.431 nan 8.270 nan 0.000 0.391 81 N N 2.215 120.999 118.700 0.141 0.000 2.468 81 N HA 0.201 4.941 4.740 -0.000 0.000 0.265 81 N C -0.411 175.187 175.510 0.147 0.000 1.199 81 N CA 0.829 53.975 53.050 0.160 0.000 0.928 81 N CB 0.848 39.391 38.487 0.093 0.000 1.059 81 N HN 0.820 nan 8.380 nan 0.000 0.467 82 G N 2.022 110.941 108.800 0.198 0.000 2.500 82 G HA2 0.105 4.065 3.960 -0.000 0.000 0.299 82 G HA3 0.105 4.065 3.960 -0.000 0.000 0.299 82 G C -1.542 173.357 174.900 -0.003 0.000 1.242 82 G CA -0.564 44.541 45.100 0.009 0.000 0.859 82 G HN 0.494 nan 8.290 nan 0.000 0.481 83 N N 0.393 118.982 118.700 -0.186 0.000 2.424 83 N HA 0.588 5.328 4.740 -0.000 0.000 0.271 83 N C -1.596 173.774 175.510 -0.234 0.000 0.985 83 N CA -0.028 52.970 53.050 -0.086 0.000 0.921 83 N CB 1.676 40.129 38.487 -0.056 0.000 1.149 83 N HN 0.382 nan 8.380 nan 0.000 0.492 84 Y N -0.373 119.979 120.300 0.087 0.000 2.602 84 Y HA 0.594 5.144 4.550 -0.000 0.000 0.342 84 Y C 0.290 176.242 175.900 0.086 0.000 1.029 84 Y CA -1.078 57.073 58.100 0.085 0.000 1.080 84 Y CB 1.747 40.248 38.460 0.068 0.000 1.284 84 Y HN 0.192 nan 8.280 nan 0.000 0.485 85 V N -1.472 118.583 119.914 0.234 0.000 2.808 85 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 85 V C -1.157 174.988 176.094 0.085 0.000 1.099 85 V CA -1.224 61.119 62.300 0.072 0.000 0.920 85 V CB 1.103 32.892 31.823 -0.057 0.000 1.014 85 V HN 0.936 nan 8.190 nan 0.000 0.425 86 C N 6.408 125.717 119.300 0.015 0.000 2.264 86 C HA 0.780 5.240 4.460 -0.000 0.000 0.324 86 C C -0.117 174.852 174.990 -0.036 0.000 1.267 86 C CA -0.305 58.718 59.018 0.008 0.000 1.618 86 C CB -1.346 26.422 27.740 0.046 0.000 2.278 86 C HN 0.842 nan 8.230 nan 0.000 0.499 87 I N 6.670 127.221 120.570 -0.033 0.000 2.378 87 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 87 I C -0.349 175.701 176.117 -0.112 0.000 0.992 87 I CA -0.641 60.631 61.300 -0.046 0.000 1.154 87 I CB 1.676 39.691 38.000 0.024 0.000 1.315 87 I HN 0.437 nan 8.210 nan 0.000 0.448 88 L N 7.715 128.884 121.223 -0.091 0.000 2.334 88 L HA 0.304 4.644 4.340 -0.000 0.000 0.286 88 L C 0.173 176.980 176.870 -0.105 0.000 1.108 88 L CA 0.223 54.997 54.840 -0.110 0.000 0.875 88 L CB -0.043 42.028 42.059 0.020 0.000 1.246 88 L HN 0.550 nan 8.230 nan 0.000 0.439 89 Q N 3.349 123.054 119.800 -0.158 0.000 2.471 89 Q HA 0.084 4.424 4.340 -0.000 0.000 0.223 89 Q C 0.810 176.655 176.000 -0.259 0.000 1.045 89 Q CA -0.016 55.665 55.803 -0.203 0.000 0.956 89 Q CB 0.776 29.438 28.738 -0.128 0.000 1.249 89 Q HN 0.650 nan 8.270 nan 0.000 0.549 90 K N 0.321 120.501 120.400 -0.367 0.000 2.365 90 K HA -0.119 4.201 4.320 -0.000 0.000 0.199 90 K C 0.495 177.162 176.600 0.112 0.000 1.045 90 K CA 1.497 57.623 56.287 -0.268 0.000 0.962 90 K CB 0.103 32.458 32.500 -0.241 0.000 0.759 90 K HN 0.561 nan 8.250 nan 0.000 0.469 91 D N 0.898 121.300 120.400 0.004 0.000 2.328 91 D HA -0.055 4.585 4.640 -0.000 0.000 0.226 91 D C 0.670 176.903 176.300 -0.112 0.000 1.066 91 D CA -0.141 53.862 54.000 0.005 0.000 0.861 91 D CB 0.102 40.885 40.800 -0.029 0.000 0.912 91 D HN 0.359 nan 8.370 nan 0.000 0.521 92 R N -1.550 118.796 120.500 -0.257 0.000 3.804 92 R HA -0.166 4.174 4.340 -0.000 0.000 0.459 92 R C -0.651 175.369 176.300 -0.466 0.000 1.009 92 R CA 0.490 56.158 56.100 -0.721 0.000 1.210 92 R CB -1.855 27.887 30.300 -0.929 0.000 1.860 92 R HN 0.205 nan 8.270 nan 0.000 0.526 93 N N 0.138 118.652 118.700 -0.310 0.000 2.498 93 N HA 0.339 5.079 4.740 -0.000 0.000 0.287 93 N C -0.872 174.434 175.510 -0.340 0.000 1.097 93 N CA -0.203 52.666 53.050 -0.303 0.000 0.973 93 N CB 1.630 39.988 38.487 -0.215 0.000 1.153 93 N HN 0.051 nan 8.380 nan 0.000 0.472 94 V N 3.258 122.900 119.914 -0.455 0.000 2.328 94 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 94 V C -0.248 175.596 176.094 -0.417 0.000 1.021 94 V CA -0.610 61.374 62.300 -0.527 0.000 0.838 94 V CB 1.151 32.428 31.823 -0.910 0.000 0.999 94 V HN 0.358 nan 8.190 nan 0.000 0.447 95 V N 6.072 125.805 119.914 -0.301 0.000 2.823 95 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 95 V C -0.335 175.596 176.094 -0.271 0.000 1.072 95 V CA -0.703 61.400 62.300 -0.329 0.000 0.937 95 V CB 2.461 34.022 31.823 -0.437 0.000 1.013 95 V HN 0.647 nan 8.190 nan 0.000 0.430 96 I N 3.460 123.851 120.570 -0.298 0.000 2.354 96 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 96 I C -1.157 174.841 176.117 -0.199 0.000 0.989 96 I CA -0.340 60.878 61.300 -0.136 0.000 1.188 96 I CB 1.138 39.096 38.000 -0.071 0.000 1.342 96 I HN 0.531 nan 8.210 nan 0.000 0.457 97 Y N 3.758 124.102 120.300 0.072 0.000 2.468 97 Y HA 0.841 5.391 4.550 -0.000 0.000 0.342 97 Y C 0.584 176.568 175.900 0.139 0.000 1.021 97 Y CA -0.673 57.472 58.100 0.076 0.000 1.079 97 Y CB 2.412 40.884 38.460 0.020 0.000 1.226 97 Y HN 0.638 nan 8.280 nan 0.000 0.460 98 G N 0.111 109.053 108.800 0.237 0.000 2.340 98 G HA2 0.389 4.349 3.960 -0.000 0.000 0.300 98 G HA3 0.389 4.349 3.960 -0.000 0.000 0.300 98 G C -0.849 174.015 174.900 -0.060 0.000 1.488 98 G CA -0.600 44.460 45.100 -0.066 0.000 0.878 98 G HN 0.689 nan 8.290 nan 0.000 0.618 99 T N -1.465 112.964 114.554 -0.208 0.000 2.865 99 T HA 0.586 4.936 4.350 -0.000 0.000 0.302 99 T C 0.277 174.872 174.700 -0.174 0.000 1.078 99 T CA 0.135 61.990 62.100 -0.408 0.000 0.942 99 T CB 0.852 69.496 68.868 -0.372 0.000 1.387 99 T HN 0.818 nan 8.240 nan 0.000 0.557 100 D N 0.120 120.429 120.400 -0.152 0.000 2.390 100 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 100 D C 0.497 176.790 176.300 -0.011 0.000 1.144 100 D CA -0.717 53.251 54.000 -0.054 0.000 0.880 100 D CB 1.096 41.861 40.800 -0.057 0.000 1.182 100 D HN 0.326 nan 8.370 nan 0.000 0.451 101 R N 1.614 122.146 120.500 0.052 0.000 2.206 101 R HA 0.137 4.477 4.340 -0.000 0.000 0.198 101 R C -0.070 176.348 176.300 0.196 0.000 0.986 101 R CA 0.076 56.233 56.100 0.094 0.000 1.029 101 R CB -0.092 30.263 30.300 0.092 0.000 0.966 101 R HN 0.714 nan 8.270 nan 0.000 0.487 102 W N -0.732 120.552 121.300 -0.027 0.000 3.248 102 W HA 0.575 5.235 4.660 0.000 0.000 0.311 102 W C -1.993 174.517 176.519 -0.015 0.000 1.258 102 W CA -0.659 56.676 57.345 -0.018 0.000 1.191 102 W CB 1.328 30.779 29.460 -0.015 0.000 1.389 102 W HN -0.002 nan 8.180 nan 0.000 0.561 103 A N 1.331 123.529 122.820 -1.037 0.000 2.612 103 A HA 0.524 4.844 4.320 -0.000 0.000 0.293 103 A C 0.225 177.010 177.584 -1.332 0.000 1.075 103 A CA 0.003 51.452 52.037 -0.979 0.000 0.680 103 A CB 1.162 19.910 19.000 -0.421 0.000 1.279 103 A HN 0.988 nan 8.150 nan 0.000 0.411 104 T N -1.627 112.394 114.554 -0.888 0.000 3.067 104 T HA 0.386 4.736 4.350 -0.000 0.000 0.261 104 T C 1.371 175.913 174.700 -0.263 0.000 1.110 104 T CA 1.157 62.946 62.100 -0.518 0.000 1.113 104 T CB -0.258 68.477 68.868 -0.222 0.000 0.917 104 T HN 2.653 nan 8.240 nan 0.000 0.499 105 G N 2.112 110.793 108.800 -0.198 0.000 2.314 105 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 105 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 105 G C 0.378 175.274 174.900 -0.007 0.000 1.059 105 G CA 0.411 45.499 45.100 -0.020 0.000 0.982 105 G HN 1.036 nan 8.290 nan 0.000 0.505 106 T N -2.327 112.226 114.554 -0.002 0.000 3.266 106 T HA 0.460 4.810 4.350 -0.000 0.000 0.278 106 T C 0.530 175.199 174.700 -0.052 0.000 1.010 106 T CA 0.258 62.325 62.100 -0.054 0.000 0.909 106 T CB -0.147 68.698 68.868 -0.038 0.000 1.122 106 T HN 1.051 nan 8.240 nan 0.000 0.536 107 H N 0.111 119.137 119.070 -0.073 0.000 2.505 107 H HA 0.703 5.259 4.556 -0.000 0.000 0.351 107 H C 0.615 175.909 175.328 -0.057 0.000 1.151 107 H CA -0.431 55.576 56.048 -0.068 0.000 1.339 107 H CB 0.833 30.547 29.762 -0.080 0.000 1.483 107 H HN 0.197 nan 8.280 nan 0.000 0.558 108 T N -0.427 114.085 114.554 -0.070 0.000 2.769 108 T HA 0.625 4.975 4.350 -0.000 0.000 0.258 108 T C 0.926 175.623 174.700 -0.004 0.000 1.008 108 T CA -0.494 61.550 62.100 -0.094 0.000 1.021 108 T CB 0.254 69.088 68.868 -0.057 0.000 1.788 108 T HN 1.387 nan 8.240 nan 0.000 0.577 109 G N 0.000 108.791 108.800 -0.015 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 45.100 45.100 0.000 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925