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 2bv2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKIILFEDVE FGGKKLELET SVSDLNVHGF NDIVSSIIVE SGTWFVFDDE DATA SEQUENCE GFSGPSYKLT PGKYPNPGSW GGNDDELSSV KQQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 175.179 174.900 0.466 0.000 0.946 1 G CA 0.000 45.258 45.100 0.264 0.000 0.502 2 K N 1.090 121.763 120.400 0.456 0.000 2.535 2 K HA 0.690 5.011 4.320 0.001 0.000 0.250 2 K C -1.659 174.859 176.600 -0.138 0.000 0.948 2 K CA -0.821 55.559 56.287 0.156 0.000 0.796 2 K CB 2.184 34.719 32.500 0.057 0.000 1.216 2 K HN 0.541 nan 8.250 nan 0.000 0.432 3 I N 5.462 125.696 120.570 -0.560 0.000 2.608 3 I HA 0.486 4.657 4.170 0.001 0.000 0.295 3 I C -1.420 174.397 176.117 -0.499 0.000 1.049 3 I CA -1.160 59.685 61.300 -0.759 0.000 1.063 3 I CB 1.558 38.636 38.000 -1.535 0.000 1.248 3 I HN 0.642 nan 8.210 nan 0.000 0.424 4 I N 7.646 128.012 120.570 -0.340 0.000 2.418 4 I HA 0.363 4.534 4.170 0.001 0.000 0.287 4 I C -0.846 175.086 176.117 -0.308 0.000 1.008 4 I CA -0.518 60.572 61.300 -0.350 0.000 1.104 4 I CB 1.652 39.497 38.000 -0.258 0.000 1.264 4 I HN 0.328 nan 8.210 nan 0.000 0.438 5 L N 6.062 127.027 121.223 -0.431 0.000 2.309 5 L HA 0.566 4.907 4.340 0.001 0.000 0.282 5 L C -0.975 175.781 176.870 -0.190 0.000 1.036 5 L CA -0.448 54.275 54.840 -0.194 0.000 0.806 5 L CB 1.059 43.006 42.059 -0.186 0.000 1.220 5 L HN 0.392 nan 8.230 nan 0.000 0.429 6 F N 0.455 120.554 119.950 0.249 0.000 2.532 6 F HA 0.237 4.764 4.527 0.001 0.000 0.321 6 F C 1.235 177.183 175.800 0.247 0.000 1.089 6 F CA -0.564 57.606 58.000 0.283 0.000 0.926 6 F CB 1.891 41.030 39.000 0.232 0.000 1.168 6 F HN 0.571 nan 8.300 nan 0.000 0.459 7 E N 0.797 121.197 120.200 0.333 0.000 2.106 7 E HA -0.131 4.219 4.350 0.001 0.000 0.192 7 E C -0.414 176.251 176.600 0.108 0.000 0.984 7 E CA 1.134 57.589 56.400 0.090 0.000 0.806 7 E CB 0.233 29.918 29.700 -0.024 0.000 0.750 7 E HN 0.570 nan 8.360 nan 0.000 0.458 8 D N 0.304 120.792 120.400 0.147 0.000 2.299 8 D HA 0.167 4.808 4.640 0.001 0.000 0.243 8 D C -0.129 176.178 176.300 0.012 0.000 0.982 8 D CA -0.401 53.636 54.000 0.062 0.000 0.924 8 D CB 1.925 42.747 40.800 0.036 0.000 1.238 8 D HN 0.036 nan 8.370 nan 0.000 0.484 9 V N -1.005 118.870 119.914 -0.064 0.000 3.332 9 V HA 0.087 4.207 4.120 0.001 0.000 0.305 9 V C 0.653 176.547 176.094 -0.333 0.000 1.114 9 V CA -0.350 61.840 62.300 -0.183 0.000 1.194 9 V CB 0.151 31.877 31.823 -0.161 0.000 1.027 9 V HN 0.670 nan 8.190 nan 0.000 0.492 10 E N 1.748 121.572 120.200 -0.628 0.000 2.586 10 E HA -0.316 4.035 4.350 0.001 0.000 0.259 10 E C 0.225 176.360 176.600 -0.776 0.000 1.107 10 E CA 1.299 57.217 56.400 -0.804 0.000 0.754 10 E CB -1.837 27.670 29.700 -0.321 0.000 1.335 10 E HN 1.206 nan 8.360 nan 0.000 0.411 11 F N -3.102 116.614 119.950 -0.391 0.000 3.074 11 F HA -0.249 4.279 4.527 0.001 0.000 0.289 11 F C 1.203 176.731 175.800 -0.454 0.000 0.863 11 F CA 0.705 58.100 58.000 -1.009 0.000 1.121 11 F CB -1.782 36.554 39.000 -1.107 0.000 1.169 11 F HN 0.253 nan 8.300 nan 0.000 0.570 12 G N -0.191 108.573 108.800 -0.059 0.000 2.522 12 G HA2 0.709 4.670 3.960 0.001 0.000 0.304 12 G HA3 0.709 4.670 3.960 0.001 0.000 0.304 12 G C 0.558 175.599 174.900 0.237 0.000 1.210 12 G CA 0.287 45.447 45.100 0.100 0.000 0.960 12 G HN 1.235 nan 8.290 nan 0.000 0.497 13 G N -0.754 108.155 108.800 0.182 0.000 2.645 13 G HA2 -0.216 3.745 3.960 0.001 0.000 0.239 13 G HA3 -0.216 3.745 3.960 0.001 0.000 0.239 13 G C 0.252 175.282 174.900 0.216 0.000 1.331 13 G CA 0.262 45.459 45.100 0.162 0.000 0.890 13 G HN 0.786 nan 8.290 nan 0.000 0.572 14 K N 0.842 121.341 120.400 0.165 0.000 2.382 14 K HA 0.392 4.713 4.320 0.001 0.000 0.275 14 K C 0.715 177.501 176.600 0.310 0.000 1.009 14 K CA 0.667 57.073 56.287 0.199 0.000 0.970 14 K CB 0.127 32.712 32.500 0.141 0.000 0.934 14 K HN 0.750 nan 8.250 nan 0.000 0.479 15 K N 2.964 123.460 120.400 0.160 0.000 2.385 15 K HA 0.527 4.848 4.320 0.001 0.000 0.248 15 K C -1.581 174.807 176.600 -0.354 0.000 0.955 15 K CA -1.119 55.054 56.287 -0.190 0.000 0.816 15 K CB 1.534 33.682 32.500 -0.587 0.000 1.250 15 K HN 0.308 nan 8.250 nan 0.000 0.434 16 L N 1.209 121.981 121.223 -0.751 0.000 2.404 16 L HA 0.353 4.693 4.340 0.001 0.000 0.272 16 L C -1.098 175.396 176.870 -0.627 0.000 0.980 16 L CA -0.207 54.124 54.840 -0.849 0.000 0.836 16 L CB 1.873 43.027 42.059 -1.509 0.000 1.238 16 L HN 0.906 nan 8.230 nan 0.000 0.408 17 E N 5.028 124.956 120.200 -0.454 0.000 2.227 17 E HA 0.566 4.916 4.350 0.001 0.000 0.282 17 E C -1.575 174.828 176.600 -0.328 0.000 1.015 17 E CA -0.502 55.684 56.400 -0.358 0.000 0.823 17 E CB 0.940 30.491 29.700 -0.247 0.000 1.081 17 E HN 0.685 nan 8.360 nan 0.000 0.396 18 L N 3.832 124.862 121.223 -0.321 0.000 2.381 18 L HA 0.378 4.719 4.340 0.001 0.000 0.268 18 L C 0.170 176.996 176.870 -0.074 0.000 0.997 18 L CA -0.432 54.276 54.840 -0.220 0.000 0.818 18 L CB 2.005 43.917 42.059 -0.244 0.000 1.310 18 L HN 0.667 nan 8.230 nan 0.000 0.416 19 E N 0.242 120.497 120.200 0.091 0.000 2.714 19 E HA 0.174 4.525 4.350 0.001 0.000 0.219 19 E C -0.416 176.361 176.600 0.295 0.000 0.979 19 E CA 0.002 56.544 56.400 0.236 0.000 1.092 19 E CB 1.581 31.348 29.700 0.110 0.000 1.049 19 E HN 0.517 nan 8.360 nan 0.000 0.487 20 T N -0.031 114.721 114.554 0.329 0.000 2.843 20 T HA 0.252 4.603 4.350 0.001 0.000 0.302 20 T C -0.795 174.101 174.700 0.327 0.000 1.232 20 T CA -0.660 61.580 62.100 0.234 0.000 1.009 20 T CB 1.444 70.395 68.868 0.138 0.000 1.254 20 T HN 0.112 nan 8.240 nan 0.000 0.504 21 S N 1.169 117.010 115.700 0.234 0.000 2.579 21 S HA 0.577 5.048 4.470 0.001 0.000 0.275 21 S C -0.432 174.385 174.600 0.361 0.000 1.345 21 S CA -0.458 57.931 58.200 0.316 0.000 1.031 21 S CB 0.654 63.939 63.200 0.142 0.000 0.892 21 S HN 0.593 nan 8.310 nan 0.000 0.529 22 V N 2.812 122.992 119.914 0.444 0.000 2.488 22 V HA 0.289 4.410 4.120 0.001 0.000 0.293 22 V C 0.963 177.171 176.094 0.189 0.000 1.027 22 V CA -0.182 62.294 62.300 0.294 0.000 0.862 22 V CB 1.311 33.283 31.823 0.248 0.000 1.008 22 V HN 1.136 nan 8.190 nan 0.000 0.428 23 S N 1.601 117.266 115.700 -0.058 0.000 2.461 23 S HA 0.019 4.489 4.470 0.001 0.000 0.228 23 S C 0.499 174.906 174.600 -0.321 0.000 1.005 23 S CA 0.903 58.756 58.200 -0.577 0.000 0.942 23 S CB 0.064 62.909 63.200 -0.593 0.000 0.776 23 S HN 0.760 nan 8.310 nan 0.000 0.514 24 D N -0.057 120.268 120.400 -0.126 0.000 2.323 24 D HA 0.316 4.957 4.640 0.001 0.000 0.242 24 D C 0.489 176.786 176.300 -0.005 0.000 1.347 24 D CA -0.441 53.514 54.000 -0.074 0.000 0.988 24 D CB 0.529 41.276 40.800 -0.090 0.000 1.314 24 D HN 0.098 nan 8.370 nan 0.000 0.564 25 L N 2.462 123.719 121.223 0.056 0.000 2.349 25 L HA -0.101 4.239 4.340 0.001 0.000 0.220 25 L C 1.863 178.804 176.870 0.119 0.000 1.130 25 L CA 0.469 55.388 54.840 0.132 0.000 0.791 25 L CB -0.229 41.941 42.059 0.185 0.000 0.918 25 L HN 0.435 nan 8.230 nan 0.000 0.444 26 N N 0.161 118.892 118.700 0.052 0.000 2.205 26 N HA -0.166 4.574 4.740 0.001 0.000 0.186 26 N C 1.951 177.455 175.510 -0.010 0.000 1.015 26 N CA 1.818 54.886 53.050 0.030 0.000 0.862 26 N CB -0.245 38.243 38.487 0.002 0.000 0.986 26 N HN 0.415 nan 8.380 nan 0.000 0.429 27 V N -1.234 118.625 119.914 -0.091 0.000 2.568 27 V HA -0.175 3.946 4.120 0.001 0.000 0.253 27 V C 0.923 176.835 176.094 -0.302 0.000 1.072 27 V CA 1.656 63.818 62.300 -0.230 0.000 1.084 27 V CB -0.877 30.733 31.823 -0.354 0.000 0.676 27 V HN 0.289 nan 8.190 nan 0.000 0.469 28 H N 0.532 119.640 119.070 0.065 0.000 2.592 28 H HA 0.546 5.103 4.556 0.001 0.000 0.279 28 H C 1.625 177.068 175.328 0.192 0.000 1.089 28 H CA 0.188 56.288 56.048 0.088 0.000 1.150 28 H CB 0.498 30.277 29.762 0.027 0.000 1.575 28 H HN 0.603 nan 8.280 nan 0.000 0.547 29 G N 0.693 109.626 108.800 0.222 0.000 2.198 29 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 29 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 29 G C 0.231 175.241 174.900 0.182 0.000 1.025 29 G CA 0.354 45.557 45.100 0.171 0.000 0.769 29 G HN 0.455 nan 8.290 nan 0.000 0.507 30 F N 0.200 120.184 119.950 0.056 0.000 2.735 30 F HA 0.366 4.893 4.527 0.001 0.000 0.308 30 F C 0.974 176.802 175.800 0.048 0.000 1.112 30 F CA -1.011 57.017 58.000 0.047 0.000 1.235 30 F CB 0.429 39.455 39.000 0.043 0.000 1.027 30 F HN 0.170 nan 8.300 nan 0.000 0.528 31 N N 0.997 119.772 118.700 0.124 0.000 2.497 31 N HA 0.083 4.823 4.740 0.001 0.000 0.271 31 N C -0.222 175.315 175.510 0.045 0.000 1.142 31 N CA 0.592 53.694 53.050 0.088 0.000 0.965 31 N CB 0.257 38.780 38.487 0.060 0.000 1.077 31 N HN 0.080 nan 8.380 nan 0.000 0.462 32 D N 1.764 122.205 120.400 0.068 0.000 2.772 32 D HA -0.207 4.433 4.640 0.001 0.000 0.233 32 D C 0.579 176.891 176.300 0.020 0.000 1.143 32 D CA 1.226 55.260 54.000 0.056 0.000 0.700 32 D CB -1.249 39.578 40.800 0.045 0.000 1.076 32 D HN 0.705 nan 8.370 nan 0.000 0.430 33 I N -5.392 115.176 120.570 -0.003 0.000 4.439 33 I HA 0.152 4.323 4.170 0.001 0.000 0.331 33 I C 0.327 176.447 176.117 0.005 0.000 1.345 33 I CA -0.417 60.849 61.300 -0.056 0.000 1.193 33 I CB 0.644 38.513 38.000 -0.219 0.000 1.221 33 I HN -0.195 nan 8.210 nan 0.000 0.429 34 V N 2.340 122.316 119.914 0.104 0.000 2.572 34 V HA 0.159 4.280 4.120 0.001 0.000 0.291 34 V C 0.967 177.223 176.094 0.271 0.000 1.039 34 V CA 0.693 63.118 62.300 0.209 0.000 1.055 34 V CB 1.121 33.083 31.823 0.232 0.000 0.969 34 V HN 0.455 nan 8.190 nan 0.000 0.482 35 S N 1.794 117.662 115.700 0.281 0.000 2.649 35 S HA 0.201 4.672 4.470 0.001 0.000 0.246 35 S C 0.352 175.125 174.600 0.289 0.000 1.057 35 S CA 0.206 58.550 58.200 0.239 0.000 1.051 35 S CB 0.619 63.874 63.200 0.091 0.000 1.018 35 S HN 0.911 nan 8.310 nan 0.000 0.569 36 S N 0.609 116.535 115.700 0.377 0.000 2.596 36 S HA 0.818 5.289 4.470 0.001 0.000 0.270 36 S C -1.377 173.554 174.600 0.552 0.000 1.155 36 S CA -0.821 57.621 58.200 0.403 0.000 0.827 36 S CB 1.525 64.658 63.200 -0.111 0.000 1.130 36 S HN 0.161 nan 8.310 nan 0.000 0.467 37 I N 0.772 121.710 120.570 0.614 0.000 2.752 37 I HA 0.459 4.630 4.170 0.001 0.000 0.295 37 I C -1.422 175.029 176.117 0.557 0.000 1.219 37 I CA -0.772 60.801 61.300 0.456 0.000 1.030 37 I CB 2.155 40.124 38.000 -0.051 0.000 1.259 37 I HN 0.628 nan 8.210 nan 0.000 0.423 38 I N 5.744 126.549 120.570 0.392 0.000 2.418 38 I HA 0.353 4.523 4.170 0.001 0.000 0.287 38 I C -0.621 175.538 176.117 0.070 0.000 1.008 38 I CA -0.914 60.504 61.300 0.196 0.000 1.104 38 I CB 2.077 40.121 38.000 0.073 0.000 1.264 38 I HN 0.133 nan 8.210 nan 0.000 0.438 39 V N 7.029 127.008 119.914 0.108 0.000 2.348 39 V HA 0.169 4.289 4.120 0.001 0.000 0.270 39 V C 0.996 177.118 176.094 0.046 0.000 1.037 39 V CA -0.336 61.978 62.300 0.024 0.000 0.872 39 V CB 0.996 32.894 31.823 0.124 0.000 1.002 39 V HN 0.719 nan 8.190 nan 0.000 0.464 40 E N 2.759 122.965 120.200 0.011 0.000 2.076 40 E HA 0.019 4.369 4.350 0.001 0.000 0.190 40 E C 0.801 177.440 176.600 0.064 0.000 0.979 40 E CA 0.930 57.344 56.400 0.024 0.000 0.807 40 E CB 0.364 30.066 29.700 0.003 0.000 0.761 40 E HN 0.775 nan 8.360 nan 0.000 0.454 41 S N -1.528 114.246 115.700 0.124 0.000 2.570 41 S HA 0.636 5.106 4.470 0.001 0.000 0.270 41 S C 0.065 174.826 174.600 0.268 0.000 1.149 41 S CA -0.347 57.941 58.200 0.147 0.000 0.837 41 S CB 2.433 65.696 63.200 0.105 0.000 1.124 41 S HN 0.393 nan 8.310 nan 0.000 0.465 42 G N 0.616 109.511 108.800 0.158 0.000 2.730 42 G HA2 0.131 4.091 3.960 0.001 0.000 0.686 42 G HA3 0.131 4.091 3.960 0.001 0.000 0.686 42 G C -0.560 174.386 174.900 0.076 0.000 1.343 42 G CA -0.454 44.684 45.100 0.064 0.000 0.826 42 G HN 1.249 nan 8.290 nan 0.000 0.582 43 T N 0.706 115.182 114.554 -0.130 0.000 2.829 43 T HA 0.623 4.974 4.350 0.001 0.000 0.282 43 T C -0.636 173.853 174.700 -0.352 0.000 0.990 43 T CA 0.179 62.196 62.100 -0.138 0.000 1.028 43 T CB 1.009 69.770 68.868 -0.179 0.000 0.951 43 T HN 0.548 nan 8.240 nan 0.000 0.460 44 W N 1.837 122.977 121.300 -0.267 0.000 2.819 44 W HA 0.645 5.305 4.660 0.000 0.000 0.337 44 W C -1.186 175.081 176.519 -0.418 0.000 1.077 44 W CA -1.020 56.191 57.345 -0.223 0.000 1.226 44 W CB 1.147 30.515 29.460 -0.152 0.000 1.419 44 W HN 0.498 nan 8.180 nan 0.000 0.502 45 F N 2.895 122.905 119.950 0.099 0.000 2.436 45 F HA 0.581 5.107 4.527 -0.000 0.000 0.340 45 F C 0.385 176.104 175.800 -0.135 0.000 1.113 45 F CA -1.175 56.750 58.000 -0.125 0.000 1.022 45 F CB 1.089 39.950 39.000 -0.232 0.000 1.128 45 F HN 0.058 nan 8.300 nan 0.000 0.466 46 V N 0.764 120.601 119.914 -0.128 0.000 2.628 46 V HA 0.700 4.821 4.120 0.001 0.000 0.306 46 V C -1.085 174.922 176.094 -0.146 0.000 1.045 46 V CA -1.059 61.224 62.300 -0.028 0.000 0.905 46 V CB 1.665 33.405 31.823 -0.137 0.000 0.997 46 V HN 0.559 nan 8.190 nan 0.000 0.436 47 F N 1.251 121.337 119.950 0.227 0.000 2.551 47 F HA 0.556 5.084 4.527 0.001 0.000 0.316 47 F C 0.790 176.705 175.800 0.193 0.000 1.089 47 F CA -0.690 57.423 58.000 0.188 0.000 0.915 47 F CB 2.121 41.221 39.000 0.166 0.000 1.186 47 F HN 0.458 nan 8.300 nan 0.000 0.456 48 D N 0.178 120.799 120.400 0.368 0.000 2.347 48 D HA 0.007 4.648 4.640 0.001 0.000 0.213 48 D C -0.102 176.316 176.300 0.197 0.000 0.985 48 D CA 1.049 55.221 54.000 0.286 0.000 0.879 48 D CB 0.050 41.020 40.800 0.282 0.000 0.919 48 D HN 0.391 nan 8.370 nan 0.000 0.526 49 D N 0.272 120.781 120.400 0.181 0.000 2.326 49 D HA 0.224 4.864 4.640 0.001 0.000 0.248 49 D C 0.393 176.712 176.300 0.032 0.000 1.001 49 D CA -0.489 53.562 54.000 0.086 0.000 0.961 49 D CB 1.298 42.126 40.800 0.047 0.000 1.183 49 D HN -0.081 nan 8.370 nan 0.000 0.502 50 E N -0.476 119.702 120.200 -0.037 0.000 2.392 50 E HA 0.406 4.756 4.350 0.001 0.000 0.256 50 E C 0.646 177.088 176.600 -0.264 0.000 1.145 50 E CA -0.164 56.156 56.400 -0.133 0.000 0.929 50 E CB 0.422 30.055 29.700 -0.112 0.000 0.998 50 E HN 0.641 nan 8.360 nan 0.000 0.442 51 G N 1.646 110.149 108.800 -0.495 0.000 2.198 51 G HA2 -0.328 3.633 3.960 0.001 0.000 0.257 51 G HA3 -0.328 3.633 3.960 0.001 0.000 0.257 51 G C 0.248 174.722 174.900 -0.709 0.000 1.042 51 G CA 0.128 44.828 45.100 -0.667 0.000 0.791 51 G HN 0.617 nan 8.290 nan 0.000 0.502 52 F N -1.536 118.088 119.950 -0.543 0.000 2.983 52 F HA -0.196 4.332 4.527 0.000 0.000 0.288 52 F C 1.016 176.132 175.800 -1.140 0.000 0.980 52 F CA 0.992 58.168 58.000 -1.374 0.000 0.965 52 F CB -2.051 36.404 39.000 -0.909 0.000 0.967 52 F HN 1.217 nan 8.300 nan 0.000 0.800 53 S N -1.066 114.347 115.700 -0.478 0.000 2.688 53 S HA 0.923 5.394 4.470 0.001 0.000 0.275 53 S C 0.061 174.737 174.600 0.127 0.000 1.175 53 S CA -0.219 57.931 58.200 -0.083 0.000 0.818 53 S CB 1.883 65.030 63.200 -0.088 0.000 1.157 53 S HN 1.945 nan 8.310 nan 0.000 0.482 54 G N 0.669 109.541 108.800 0.118 0.000 2.796 54 G HA2 -0.015 3.945 3.960 0.001 0.000 0.226 54 G HA3 -0.015 3.945 3.960 0.001 0.000 0.226 54 G C -3.067 171.923 174.900 0.150 0.000 1.381 54 G CA -0.513 44.664 45.100 0.129 0.000 0.867 54 G HN 0.845 nan 8.290 nan 0.000 0.552 55 P HA 0.303 nan 4.420 nan 0.000 0.261 55 P C 0.210 177.338 177.300 -0.287 0.000 1.165 55 P CA 1.093 64.141 63.100 -0.088 0.000 0.759 55 P CB 0.614 32.318 31.700 0.006 0.000 0.772 56 S N 2.636 118.009 115.700 -0.545 0.000 2.566 56 S HA 0.776 5.246 4.470 0.001 0.000 0.298 56 S C -1.453 172.654 174.600 -0.821 0.000 1.083 56 S CA -0.690 57.107 58.200 -0.671 0.000 0.978 56 S CB 1.186 64.094 63.200 -0.486 0.000 1.073 56 S HN 0.269 nan 8.310 nan 0.000 0.491 57 Y N -0.198 120.045 120.300 -0.095 0.000 2.396 57 Y HA 0.520 5.069 4.550 -0.001 0.000 0.332 57 Y C -0.117 175.732 175.900 -0.085 0.000 1.034 57 Y CA -0.867 57.234 58.100 0.002 0.000 1.057 57 Y CB 1.860 40.366 38.460 0.076 0.000 1.220 57 Y HN 0.771 nan 8.280 nan 0.000 0.440 58 K N 3.093 123.522 120.400 0.049 0.000 2.201 58 K HA 0.675 4.995 4.320 0.001 0.000 0.278 58 K C -1.777 174.719 176.600 -0.173 0.000 1.027 58 K CA -0.568 55.550 56.287 -0.281 0.000 0.909 58 K CB 0.661 33.007 32.500 -0.255 0.000 1.062 58 K HN 0.587 nan 8.250 nan 0.000 0.465 59 L N 3.334 124.407 121.223 -0.249 0.000 2.409 59 L HA 0.363 4.703 4.340 0.001 0.000 0.272 59 L C -0.068 176.807 176.870 0.008 0.000 0.980 59 L CA -0.382 54.366 54.840 -0.153 0.000 0.826 59 L CB 1.781 43.614 42.059 -0.376 0.000 1.268 59 L HN 0.830 nan 8.230 nan 0.000 0.407 60 T N 0.371 115.027 114.554 0.170 0.000 2.949 60 T HA 0.760 5.111 4.350 0.001 0.000 0.287 60 T C -2.747 172.089 174.700 0.227 0.000 1.034 60 T CA -2.494 59.696 62.100 0.151 0.000 1.018 60 T CB 1.525 70.450 68.868 0.095 0.000 1.135 60 T HN 0.223 nan 8.240 nan 0.000 0.532 61 P HA 0.416 nan 4.420 nan 0.000 0.261 61 P C 0.371 177.724 177.300 0.088 0.000 1.173 61 P CA 1.152 64.328 63.100 0.127 0.000 0.760 61 P CB -0.046 31.701 31.700 0.078 0.000 0.783 62 G N 1.719 110.560 108.800 0.068 0.000 2.369 62 G HA2 0.109 4.070 3.960 0.001 0.000 0.307 62 G HA3 0.109 4.070 3.960 0.001 0.000 0.307 62 G C -1.776 173.085 174.900 -0.064 0.000 1.327 62 G CA -0.917 44.150 45.100 -0.055 0.000 0.963 62 G HN 0.383 nan 8.290 nan 0.000 0.590 63 K N -0.392 119.893 120.400 -0.192 0.000 2.164 63 K HA 0.589 4.910 4.320 0.001 0.000 0.258 63 K C -1.573 174.969 176.600 -0.096 0.000 0.951 63 K CA -0.587 55.658 56.287 -0.071 0.000 0.844 63 K CB 2.012 34.416 32.500 -0.161 0.000 1.099 63 K HN 0.435 nan 8.250 nan 0.000 0.435 64 Y N 2.427 122.976 120.300 0.415 0.000 2.646 64 Y HA 0.185 4.735 4.550 -0.000 0.000 0.334 64 Y C -1.762 174.343 175.900 0.341 0.000 1.004 64 Y CA -2.024 56.307 58.100 0.386 0.000 1.301 64 Y CB 1.257 39.994 38.460 0.461 0.000 1.093 64 Y HN 0.525 nan 8.280 nan 0.000 0.530 65 P HA -0.050 nan 4.420 nan 0.000 0.233 65 P C -0.708 176.432 177.300 -0.267 0.000 1.167 65 P CA 0.970 63.850 63.100 -0.366 0.000 0.770 65 P CB 0.519 32.064 31.700 -0.258 0.000 0.837 66 N N -3.333 115.303 118.700 -0.107 0.000 2.825 66 N HA 0.269 5.010 4.740 0.001 0.000 0.253 66 N C -2.854 172.335 175.510 -0.534 0.000 1.426 66 N CA -2.146 50.773 53.050 -0.218 0.000 0.851 66 N CB -0.069 38.288 38.487 -0.216 0.000 1.470 66 N HN -0.402 nan 8.380 nan 0.000 0.517 67 P HA 0.016 nan 4.420 nan 0.000 0.218 67 P C 1.370 177.861 177.300 -1.348 0.000 1.149 67 P CA 1.779 63.767 63.100 -1.852 0.000 0.817 67 P CB -0.100 31.009 31.700 -0.985 0.000 0.785 68 G N 0.372 108.776 108.800 -0.661 0.000 2.475 68 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 68 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 68 G C 1.689 176.418 174.900 -0.284 0.000 1.125 68 G CA 1.307 46.169 45.100 -0.397 0.000 0.755 68 G HN 0.431 nan 8.290 nan 0.000 0.565 69 S N -0.011 115.553 115.700 -0.228 0.000 2.447 69 S HA -0.085 4.385 4.470 0.001 0.000 0.233 69 S C 1.901 176.668 174.600 0.277 0.000 1.006 69 S CA 1.304 59.534 58.200 0.049 0.000 0.957 69 S CB -0.505 62.788 63.200 0.155 0.000 0.773 69 S HN 0.843 nan 8.310 nan 0.000 0.507 70 W N 0.292 121.642 121.300 0.083 0.000 3.132 70 W HA 0.681 5.344 4.660 0.005 0.000 0.364 70 W C 1.021 177.479 176.519 -0.101 0.000 1.129 70 W CA -0.559 56.770 57.345 -0.027 0.000 1.815 70 W CB -0.422 28.887 29.460 -0.251 0.000 1.099 70 W HN 0.325 nan 8.180 nan 0.000 0.605 71 G N 0.599 109.285 108.800 -0.191 0.000 2.136 71 G HA2 -0.066 3.895 3.960 0.001 0.000 0.242 71 G HA3 -0.066 3.895 3.960 0.001 0.000 0.242 71 G C 0.434 175.188 174.900 -0.243 0.000 0.989 71 G CA 0.012 45.051 45.100 -0.102 0.000 0.682 71 G HN 0.881 nan 8.290 nan 0.000 0.522 72 G N -0.964 107.370 108.800 -0.777 0.000 2.938 72 G HA2 0.634 4.594 3.960 0.001 0.000 0.258 72 G HA3 0.634 4.594 3.960 0.001 0.000 0.258 72 G C -0.510 174.140 174.900 -0.416 0.000 1.356 72 G CA -0.665 43.998 45.100 -0.727 0.000 1.052 72 G HN 0.245 nan 8.290 nan 0.000 0.550 73 N N 0.014 118.625 118.700 -0.147 0.000 2.370 73 N HA 0.309 5.050 4.740 0.001 0.000 0.303 73 N C -1.232 174.267 175.510 -0.019 0.000 1.103 73 N CA -0.508 52.506 53.050 -0.060 0.000 0.848 73 N CB 2.197 40.718 38.487 0.057 0.000 1.235 73 N HN 0.505 nan 8.380 nan 0.000 0.496 74 D N 0.106 120.481 120.400 -0.042 0.000 2.382 74 D HA 0.099 4.739 4.640 0.001 0.000 0.245 74 D C -0.596 175.742 176.300 0.063 0.000 1.120 74 D CA 0.614 54.617 54.000 0.004 0.000 0.890 74 D CB 0.359 41.140 40.800 -0.032 0.000 1.201 74 D HN 0.388 nan 8.370 nan 0.000 0.433 75 D N 1.804 122.264 120.400 0.101 0.000 2.699 75 D HA -0.183 4.457 4.640 0.001 0.000 0.239 75 D C 0.107 176.466 176.300 0.098 0.000 1.136 75 D CA 0.703 54.752 54.000 0.082 0.000 0.668 75 D CB -0.593 40.230 40.800 0.039 0.000 1.060 75 D HN 0.498 nan 8.370 nan 0.000 0.429 76 E N -0.802 119.488 120.200 0.150 0.000 2.633 76 E HA 0.263 4.613 4.350 0.001 0.000 0.222 76 E C 0.343 177.062 176.600 0.199 0.000 0.899 76 E CA -0.091 56.407 56.400 0.164 0.000 1.292 76 E CB 0.475 30.284 29.700 0.181 0.000 1.257 76 E HN 0.370 nan 8.360 nan 0.000 0.626 77 L N 1.051 122.403 121.223 0.214 0.000 2.453 77 L HA 0.152 4.493 4.340 0.001 0.000 0.272 77 L C 0.658 177.633 176.870 0.175 0.000 1.182 77 L CA 0.301 55.264 54.840 0.206 0.000 0.858 77 L CB 0.993 43.141 42.059 0.147 0.000 1.120 77 L HN 0.049 nan 8.230 nan 0.000 0.474 78 S N -0.279 115.531 115.700 0.183 0.000 2.628 78 S HA 0.124 4.595 4.470 0.001 0.000 0.246 78 S C 0.020 174.692 174.600 0.119 0.000 1.062 78 S CA -0.088 58.191 58.200 0.132 0.000 1.028 78 S CB 0.753 64.010 63.200 0.096 0.000 0.985 78 S HN 0.794 nan 8.310 nan 0.000 0.551 79 S N 0.815 116.632 115.700 0.195 0.000 2.570 79 S HA 0.777 5.248 4.470 0.001 0.000 0.270 79 S C -1.163 173.717 174.600 0.467 0.000 1.149 79 S CA -0.724 57.601 58.200 0.210 0.000 0.837 79 S CB 1.855 65.022 63.200 -0.055 0.000 1.124 79 S HN 0.600 nan 8.310 nan 0.000 0.465 80 V N -1.052 119.186 119.914 0.540 0.000 2.808 80 V HA 0.896 5.017 4.120 0.001 0.000 0.308 80 V C -1.103 175.408 176.094 0.696 0.000 1.099 80 V CA -0.678 61.981 62.300 0.597 0.000 0.920 80 V CB 1.526 33.549 31.823 0.334 0.000 1.014 80 V HN 1.273 nan 8.190 nan 0.000 0.425 81 K N 3.274 124.049 120.400 0.624 0.000 2.482 81 K HA 0.519 4.840 4.320 0.001 0.000 0.251 81 K C -0.772 175.869 176.600 0.067 0.000 0.936 81 K CA -0.613 55.800 56.287 0.210 0.000 0.791 81 K CB 2.487 34.916 32.500 -0.118 0.000 1.213 81 K HN 1.012 nan 8.250 nan 0.000 0.428 82 Q N 2.968 122.553 119.800 -0.359 0.000 2.314 82 Q HA 0.064 4.405 4.340 0.001 0.000 0.258 82 Q C -0.549 175.230 176.000 -0.368 0.000 0.954 82 Q CA -0.079 55.222 55.803 -0.836 0.000 0.890 82 Q CB 1.286 29.445 28.738 -0.965 0.000 1.210 82 Q HN 0.620 nan 8.270 nan 0.000 0.410 83 Q N 0.000 119.605 119.800 -0.325 0.000 2.315 83 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 83 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 83 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481