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 1yjw_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 2 S N -1.310 114.387 115.700 -0.005 0.000 2.517 2 S HA 0.400 4.870 4.470 -0.000 0.000 0.214 2 S C 0.606 175.203 174.600 -0.005 0.000 0.991 2 S CA 0.762 58.959 58.200 -0.005 0.000 0.906 2 S CB -0.155 63.042 63.200 -0.005 0.000 0.789 2 S HN 0.780 nan 8.310 nan 0.000 0.513 3 S N 0.438 116.135 115.700 -0.005 0.000 2.596 3 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 3 S C -0.940 173.658 174.600 -0.003 0.000 1.155 3 S CA -0.859 57.338 58.200 -0.004 0.000 0.827 3 S CB 1.242 64.438 63.200 -0.007 0.000 1.130 3 S HN 0.088 nan 8.310 nan 0.000 0.467 4 N N -0.005 118.695 118.700 0.000 0.000 2.541 4 N HA 0.362 5.102 4.740 -0.000 0.000 0.297 4 N C 0.188 175.705 175.510 0.011 0.000 1.503 4 N CA 0.004 53.057 53.050 0.006 0.000 0.919 4 N CB 0.465 38.958 38.487 0.009 0.000 1.305 4 N HN 0.915 nan 8.380 nan 0.000 0.501 5 G N 0.201 109.000 108.800 -0.002 0.000 2.599 5 G HA2 0.225 4.185 3.960 -0.000 0.000 0.264 5 G HA3 0.225 4.185 3.960 -0.000 0.000 0.264 5 G C -1.389 173.496 174.900 -0.025 0.000 1.200 5 G CA -0.967 44.127 45.100 -0.011 0.000 0.896 5 G HN 0.114 nan 8.290 nan 0.000 0.536 6 P HA -0.013 nan 4.420 nan 0.000 0.218 6 P C 1.499 178.655 177.300 -0.240 0.000 1.149 6 P CA 0.736 63.705 63.100 -0.218 0.000 0.817 6 P CB 0.164 31.685 31.700 -0.298 0.000 0.785 7 L N -0.955 120.180 121.223 -0.147 0.000 2.629 7 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 7 L C 1.140 177.965 176.870 -0.076 0.000 1.151 7 L CA -0.134 54.633 54.840 -0.120 0.000 0.924 7 L CB -0.593 41.408 42.059 -0.098 0.000 1.137 7 L HN 0.038 nan 8.230 nan 0.000 0.457 8 E N 1.871 122.036 120.200 -0.058 0.000 2.366 8 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 8 E C 0.870 177.452 176.600 -0.030 0.000 1.015 8 E CA 0.811 57.191 56.400 -0.034 0.000 0.906 8 E CB 0.832 30.521 29.700 -0.018 0.000 0.979 8 E HN 0.367 nan 8.360 nan 0.000 0.443 9 G N 3.961 112.745 108.800 -0.026 0.000 2.221 9 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 9 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 9 G C 0.528 175.412 174.900 -0.026 0.000 1.041 9 G CA 0.862 45.949 45.100 -0.021 0.000 0.807 9 G HN 0.721 nan 8.290 nan 0.000 0.502 10 T N -3.158 111.374 114.554 -0.037 0.000 3.266 10 T HA 0.401 4.751 4.350 -0.000 0.000 0.278 10 T C 1.587 176.265 174.700 -0.037 0.000 1.010 10 T CA 0.555 62.629 62.100 -0.042 0.000 0.909 10 T CB 0.512 69.338 68.868 -0.069 0.000 1.122 10 T HN 0.374 nan 8.240 nan 0.000 0.536 11 R N 1.318 121.801 120.500 -0.028 0.000 2.080 11 R HA -0.047 4.293 4.340 -0.000 0.000 0.236 11 R C 2.351 178.640 176.300 -0.019 0.000 1.137 11 R CA 2.156 58.242 56.100 -0.023 0.000 0.943 11 R CB -1.103 29.187 30.300 -0.017 0.000 0.846 11 R HN 0.523 nan 8.270 nan 0.000 0.431 12 G N 1.781 110.572 108.800 -0.015 0.000 2.453 12 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 12 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 12 G C 1.383 176.278 174.900 -0.009 0.000 1.201 12 G CA 1.205 46.299 45.100 -0.009 0.000 0.784 12 G HN 0.539 nan 8.290 nan 0.000 0.545 13 K N 0.132 120.526 120.400 -0.009 0.000 2.280 13 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 13 K C 1.410 177.999 176.600 -0.018 0.000 1.047 13 K CA 0.895 57.179 56.287 -0.005 0.000 0.942 13 K CB -0.211 32.289 32.500 0.001 0.000 0.739 13 K HN 0.352 nan 8.250 nan 0.000 0.457 14 L N 1.026 122.230 121.223 -0.032 0.000 3.062 14 L HA 0.312 4.652 4.340 -0.000 0.000 0.255 14 L C -0.245 176.607 176.870 -0.029 0.000 1.274 14 L CA -0.434 54.379 54.840 -0.045 0.000 1.047 14 L CB 0.277 42.292 42.059 -0.073 0.000 1.402 14 L HN 0.148 nan 8.230 nan 0.000 0.550 15 K N 0.704 121.095 120.400 -0.015 0.000 2.422 15 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 15 K C -0.786 175.814 176.600 -0.001 0.000 0.933 15 K CA -0.611 55.671 56.287 -0.009 0.000 0.798 15 K CB 2.278 34.772 32.500 -0.010 0.000 1.238 15 K HN 0.030 nan 8.250 nan 0.000 0.428 16 N N 2.059 120.760 118.700 0.002 0.000 2.498 16 N HA 0.129 4.869 4.740 -0.000 0.000 0.287 16 N C -1.018 174.495 175.510 0.005 0.000 1.097 16 N CA -0.591 52.463 53.050 0.007 0.000 0.973 16 N CB 1.015 39.507 38.487 0.008 0.000 1.153 16 N HN 0.263 nan 8.380 nan 0.000 0.472 17 K N 2.445 122.849 120.400 0.007 0.000 2.355 17 K HA 0.075 4.395 4.320 -0.000 0.000 0.270 17 K C -1.631 174.972 176.600 0.005 0.000 1.003 17 K CA -1.229 55.061 56.287 0.005 0.000 0.957 17 K CB 0.487 32.991 32.500 0.006 0.000 0.939 17 K HN 0.282 nan 8.250 nan 0.000 0.482 18 P HA -0.287 nan 4.420 nan 0.000 0.219 18 P C 0.414 177.716 177.300 0.004 0.000 1.159 18 P CA 1.814 64.916 63.100 0.003 0.000 0.944 18 P CB 0.126 31.827 31.700 0.002 0.000 0.792 19 R N -0.875 119.627 120.500 0.004 0.000 2.303 19 R HA -0.113 4.227 4.340 -0.000 0.000 0.225 19 R C 1.081 177.384 176.300 0.006 0.000 1.114 19 R CA 1.061 57.164 56.100 0.005 0.000 1.007 19 R CB -0.609 29.694 30.300 0.005 0.000 0.861 19 R HN 0.364 nan 8.270 nan 0.000 0.471 20 D N -0.012 120.393 120.400 0.007 0.000 2.339 20 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 20 D C 0.723 177.028 176.300 0.009 0.000 1.050 20 D CA -0.003 54.002 54.000 0.009 0.000 0.856 20 D CB 0.249 41.056 40.800 0.012 0.000 0.922 20 D HN 0.133 nan 8.370 nan 0.000 0.518 21 R N 0.800 121.304 120.500 0.006 0.000 3.127 21 R HA 0.191 4.531 4.340 -0.000 0.000 0.290 21 R C 0.839 177.142 176.300 0.006 0.000 1.089 21 R CA 1.055 57.159 56.100 0.006 0.000 1.188 21 R CB 0.027 30.329 30.300 0.004 0.000 1.175 21 R HN 0.169 nan 8.270 nan 0.000 0.550 22 G N 0.186 108.989 108.800 0.005 0.000 2.915 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.337 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.337 22 G C -0.425 174.479 174.900 0.006 0.000 1.477 22 G CA -0.202 44.901 45.100 0.005 0.000 0.916 22 G HN 0.700 nan 8.290 nan 0.000 0.550 23 T N 0.760 115.318 114.554 0.005 0.000 2.788 23 T HA 0.426 4.776 4.350 -0.000 0.000 0.333 23 T C 0.988 175.691 174.700 0.004 0.000 1.090 23 T CA 0.797 62.900 62.100 0.005 0.000 1.094 23 T CB 0.500 69.370 68.868 0.004 0.000 0.999 23 T HN 0.956 nan 8.240 nan 0.000 0.549 24 S N 1.572 117.273 115.700 0.002 0.000 2.681 24 S HA 0.519 4.989 4.470 -0.000 0.000 0.299 24 S C -2.413 172.186 174.600 -0.001 0.000 1.113 24 S CA -1.248 56.952 58.200 -0.000 0.000 1.013 24 S CB 0.997 64.194 63.200 -0.005 0.000 1.076 24 S HN 0.483 nan 8.310 nan 0.000 0.534 25 P HA 0.225 nan 4.420 nan 0.000 0.267 25 P C -2.055 175.243 177.300 -0.002 0.000 1.209 25 P CA -0.935 62.165 63.100 -0.000 0.000 0.763 25 P CB 0.077 31.779 31.700 0.002 0.000 0.816 26 P HA -0.182 nan 4.420 nan 0.000 0.220 26 P C 1.565 178.865 177.300 0.000 0.000 1.148 26 P CA 0.812 63.912 63.100 -0.000 0.000 0.803 26 P CB 0.153 31.854 31.700 0.001 0.000 0.782 27 Q N 1.341 121.139 119.800 -0.002 0.000 1.991 27 Q HA -0.267 4.073 4.340 -0.000 0.000 0.213 27 Q C 2.283 178.279 176.000 -0.006 0.000 1.022 27 Q CA 2.578 58.377 55.803 -0.007 0.000 0.877 27 Q CB -0.665 28.067 28.738 -0.008 0.000 0.970 27 Q HN 0.256 nan 8.270 nan 0.000 0.414 28 R N -0.650 119.850 120.500 0.000 0.000 2.189 28 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 28 R C 1.918 178.236 176.300 0.030 0.000 1.092 28 R CA 1.180 57.289 56.100 0.014 0.000 0.989 28 R CB -0.563 29.752 30.300 0.025 0.000 0.876 28 R HN 0.249 nan 8.270 nan 0.000 0.457 29 A N 1.145 123.973 122.820 0.013 0.000 2.209 29 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 29 A C 1.609 179.225 177.584 0.055 0.000 1.158 29 A CA 0.813 52.861 52.037 0.017 0.000 0.742 29 A CB 0.213 19.209 19.000 -0.006 0.000 0.790 29 A HN 0.214 nan 8.150 nan 0.000 0.472 30 V N -0.876 119.064 119.914 0.044 0.000 3.432 30 V HA 0.114 4.234 4.120 -0.000 0.000 0.298 30 V C 0.449 176.564 176.094 0.035 0.000 1.464 30 V CA -0.100 62.231 62.300 0.051 0.000 1.046 30 V CB -0.373 31.465 31.823 0.024 0.000 0.887 30 V HN 0.429 nan 8.190 nan 0.000 0.441 31 E N 2.182 122.381 120.200 -0.002 0.000 2.458 31 E HA 0.004 4.354 4.350 -0.000 0.000 0.264 31 E C -0.037 176.476 176.600 -0.145 0.000 1.097 31 E CA 0.699 57.004 56.400 -0.158 0.000 0.973 31 E CB 0.352 29.871 29.700 -0.300 0.000 0.963 31 E HN 0.339 nan 8.360 nan 0.000 0.451 32 E N 2.451 122.479 120.200 -0.288 0.000 2.199 32 E HA 0.281 4.631 4.350 -0.000 0.000 0.265 32 E C -0.934 175.487 176.600 -0.298 0.000 0.882 32 E CA -0.465 55.895 56.400 -0.067 0.000 0.759 32 E CB 0.752 30.454 29.700 0.002 0.000 1.148 32 E HN 0.319 nan 8.360 nan 0.000 0.412 33 F N 0.877 120.891 119.950 0.107 0.000 2.523 33 F HA 0.356 4.882 4.527 -0.000 0.000 0.329 33 F C 0.814 176.689 175.800 0.125 0.000 1.061 33 F CA -0.736 57.249 58.000 -0.024 0.000 0.967 33 F CB 1.327 40.128 39.000 -0.332 0.000 1.218 33 F HN 0.112 nan 8.300 nan 0.000 0.480 34 D N 0.370 120.914 120.400 0.240 0.000 2.198 34 D HA 0.198 4.837 4.640 -0.000 0.000 0.247 34 D C -1.067 175.316 176.300 0.138 0.000 1.010 34 D CA -0.498 53.600 54.000 0.163 0.000 0.880 34 D CB 1.455 42.308 40.800 0.088 0.000 1.209 34 D HN 0.382 nan 8.370 nan 0.000 0.451 35 D N -0.098 120.368 120.400 0.110 0.000 2.525 35 D HA 0.316 4.956 4.640 -0.000 0.000 0.235 35 D C 1.560 177.887 176.300 0.044 0.000 1.137 35 D CA 0.959 55.004 54.000 0.074 0.000 0.868 35 D CB 0.501 41.334 40.800 0.054 0.000 1.180 35 D HN 0.674 nan 8.370 nan 0.000 0.465 36 G N 1.509 110.323 108.800 0.022 0.000 2.241 36 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 36 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 36 G C 0.191 175.090 174.900 -0.002 0.000 0.998 36 G CA -0.212 44.892 45.100 0.006 0.000 0.621 36 G HN 0.549 nan 8.290 nan 0.000 0.519 37 E N 1.581 121.789 120.200 0.013 0.000 2.376 37 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 37 E C 0.096 176.661 176.600 -0.058 0.000 1.009 37 E CA -0.028 56.376 56.400 0.007 0.000 0.902 37 E CB 0.567 30.319 29.700 0.086 0.000 0.972 37 E HN 0.103 nan 8.360 nan 0.000 0.439 38 K N 2.287 122.641 120.400 -0.077 0.000 2.276 38 K HA 0.229 4.549 4.320 -0.000 0.000 0.283 38 K C -0.190 176.276 176.600 -0.223 0.000 1.044 38 K CA -0.301 55.904 56.287 -0.135 0.000 0.944 38 K CB 1.073 33.503 32.500 -0.118 0.000 1.012 38 K HN 0.363 nan 8.250 nan 0.000 0.472 39 V N -0.104 119.641 119.914 -0.282 0.000 2.841 39 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 39 V C -0.576 175.360 176.094 -0.263 0.000 1.090 39 V CA -1.081 60.998 62.300 -0.368 0.000 0.930 39 V CB 1.488 32.976 31.823 -0.558 0.000 1.014 39 V HN 0.762 nan 8.190 nan 0.000 0.425 40 H N 3.723 122.726 119.070 -0.112 0.000 2.620 40 H HA 0.592 5.148 4.556 -0.000 0.000 0.313 40 H C -0.845 174.447 175.328 -0.059 0.000 1.075 40 H CA -0.591 55.417 56.048 -0.067 0.000 1.397 40 H CB 1.608 31.363 29.762 -0.012 0.000 1.446 40 H HN 0.497 nan 8.280 nan 0.000 0.493 41 L N 4.061 125.314 121.223 0.051 0.000 2.265 41 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 41 L C -0.105 176.932 176.870 0.278 0.000 1.058 41 L CA -0.068 54.784 54.840 0.019 0.000 0.809 41 L CB 0.643 42.411 42.059 -0.485 0.000 1.179 41 L HN 0.513 nan 8.230 nan 0.000 0.429 42 K N 4.157 124.826 120.400 0.449 0.000 2.656 42 K HA 0.460 4.780 4.320 -0.000 0.000 0.253 42 K C -1.040 175.761 176.600 0.335 0.000 1.002 42 K CA -0.274 56.236 56.287 0.372 0.000 0.880 42 K CB 0.723 33.349 32.500 0.211 0.000 1.232 42 K HN 0.423 nan 8.250 nan 0.000 0.456 43 I N 2.714 123.357 120.570 0.123 0.000 2.683 43 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 43 I C 0.345 176.560 176.117 0.164 0.000 1.175 43 I CA 0.188 61.436 61.300 -0.086 0.000 1.429 43 I CB 0.509 38.232 38.000 -0.462 0.000 1.371 43 I HN 0.612 nan 8.210 nan 0.000 0.569 44 D N 9.165 129.832 120.400 0.445 0.000 2.339 44 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 44 D C -1.648 174.727 176.300 0.126 0.000 1.183 44 D CA -2.128 51.992 54.000 0.201 0.000 0.859 44 D CB 1.663 42.519 40.800 0.093 0.000 1.067 44 D HN 0.193 nan 8.370 nan 0.000 0.484 45 P HA -0.122 nan 4.420 nan 0.000 0.218 45 P C 0.921 178.238 177.300 0.027 0.000 1.146 45 P CA 1.029 64.141 63.100 0.022 0.000 0.820 45 P CB 0.386 32.093 31.700 0.011 0.000 0.778 46 S N -1.730 113.993 115.700 0.037 0.000 2.501 46 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 46 S C 0.784 175.407 174.600 0.039 0.000 0.997 46 S CA 0.243 58.460 58.200 0.028 0.000 0.919 46 S CB -0.056 63.155 63.200 0.018 0.000 0.778 46 S HN -0.077 nan 8.310 nan 0.000 0.523 47 V N 3.673 123.632 119.914 0.075 0.000 2.318 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 47 V C -1.797 174.390 176.094 0.154 0.000 1.030 47 V CA -1.613 60.743 62.300 0.094 0.000 0.844 47 V CB 1.098 32.937 31.823 0.027 0.000 1.015 47 V HN 0.106 nan 8.190 nan 0.000 0.460 48 P HA -0.066 nan 4.420 nan 0.000 0.213 48 P C 0.390 177.726 177.300 0.061 0.000 1.170 48 P CA 1.066 64.194 63.100 0.047 0.000 0.893 48 P CB 0.172 31.889 31.700 0.027 0.000 0.784 49 N N -0.905 117.850 118.700 0.093 0.000 2.424 49 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 49 N C 1.275 176.908 175.510 0.205 0.000 1.250 49 N CA 0.903 54.014 53.050 0.103 0.000 0.946 49 N CB -0.209 38.326 38.487 0.079 0.000 1.175 49 N HN 0.208 nan 8.380 nan 0.000 0.477 50 G N 0.047 108.938 108.800 0.152 0.000 2.153 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 50 G C 0.207 175.203 174.900 0.160 0.000 0.994 50 G CA 0.110 45.339 45.100 0.215 0.000 0.698 50 G HN 0.560 nan 8.290 nan 0.000 0.521 51 R N -0.799 119.642 120.500 -0.097 0.000 2.649 51 R HA 0.647 4.987 4.340 -0.000 0.000 0.270 51 R C 0.653 176.868 176.300 -0.142 0.000 1.105 51 R CA 0.287 56.123 56.100 -0.441 0.000 1.193 51 R CB 0.282 30.282 30.300 -0.500 0.000 1.120 51 R HN 0.458 nan 8.270 nan 0.000 0.561 52 F N -2.508 117.401 119.950 -0.068 0.000 2.661 52 F HA 0.344 4.871 4.527 -0.000 0.000 0.347 52 F C 0.109 175.992 175.800 0.139 0.000 1.086 52 F CA -1.435 56.618 58.000 0.088 0.000 1.016 52 F CB 0.275 39.356 39.000 0.136 0.000 1.368 52 F HN 0.285 nan 8.300 nan 0.000 0.505 53 H N 2.416 121.793 119.070 0.512 0.000 2.975 53 H HA 0.194 4.750 4.556 -0.000 0.000 0.303 53 H C -1.953 173.498 175.328 0.205 0.000 1.023 53 H CA -1.711 54.478 56.048 0.235 0.000 1.473 53 H CB 1.413 31.271 29.762 0.161 0.000 1.498 53 H HN 0.298 nan 8.280 nan 0.000 0.549 54 P HA -0.234 nan 4.420 nan 0.000 0.219 54 P C 1.565 178.955 177.300 0.151 0.000 1.153 54 P CA 1.674 64.771 63.100 -0.005 0.000 0.865 54 P CB 0.063 31.659 31.700 -0.174 0.000 0.788 55 R N -1.701 118.910 120.500 0.185 0.000 2.185 55 R HA -0.156 4.184 4.340 -0.000 0.000 0.247 55 R C 1.266 177.453 176.300 -0.188 0.000 1.159 55 R CA 1.239 57.255 56.100 -0.141 0.000 0.988 55 R CB -0.561 29.412 30.300 -0.545 0.000 0.871 55 R HN 0.232 nan 8.270 nan 0.000 0.458 56 F N 0.154 120.271 119.950 0.280 0.000 2.732 56 F HA 0.145 4.672 4.527 0.000 0.000 0.303 56 F C 0.242 176.116 175.800 0.123 0.000 1.110 56 F CA -0.708 57.357 58.000 0.109 0.000 1.355 56 F CB -0.226 38.721 39.000 -0.089 0.000 1.081 56 F HN -0.234 nan 8.300 nan 0.000 0.565 57 D N 0.215 120.896 120.400 0.468 0.000 2.493 57 D HA 0.358 4.998 4.640 -0.000 0.000 0.240 57 D C 1.324 177.734 176.300 0.184 0.000 1.142 57 D CA 1.698 55.931 54.000 0.388 0.000 0.872 57 D CB 0.707 41.667 40.800 0.266 0.000 1.173 57 D HN 0.394 nan 8.370 nan 0.000 0.467 58 G N 2.358 111.236 108.800 0.130 0.000 2.284 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 58 G C 0.418 175.332 174.900 0.023 0.000 1.009 58 G CA -0.389 44.741 45.100 0.049 0.000 0.625 58 G HN 0.504 nan 8.290 nan 0.000 0.501 59 Q N 1.014 120.827 119.800 0.022 0.000 2.428 59 Q HA 0.406 4.746 4.340 -0.000 0.000 0.276 59 Q C -0.268 175.732 176.000 -0.000 0.000 1.059 59 Q CA 1.050 56.847 55.803 -0.010 0.000 0.923 59 Q CB 0.641 29.338 28.738 -0.068 0.000 1.283 59 Q HN 0.311 nan 8.270 nan 0.000 0.447 60 T N 1.880 116.445 114.554 0.019 0.000 2.977 60 T HA 0.461 4.811 4.350 -0.000 0.000 0.346 60 T C 0.168 174.839 174.700 -0.049 0.000 1.140 60 T CA -0.518 61.618 62.100 0.060 0.000 1.040 60 T CB 0.946 69.912 68.868 0.163 0.000 1.046 60 T HN 0.628 nan 8.240 nan 0.000 0.494 61 G N 1.354 110.084 108.800 -0.117 0.000 2.531 61 G HA2 0.585 4.545 3.960 -0.000 0.000 0.281 61 G HA3 0.585 4.545 3.960 -0.000 0.000 0.281 61 G C -0.653 174.168 174.900 -0.131 0.000 1.382 61 G CA -0.531 44.486 45.100 -0.138 0.000 1.045 61 G HN 0.484 nan 8.290 nan 0.000 0.533 62 T N 0.454 114.938 114.554 -0.117 0.000 2.930 62 T HA 0.354 4.704 4.350 -0.000 0.000 0.313 62 T C 0.045 174.695 174.700 -0.083 0.000 1.019 62 T CA -0.260 61.784 62.100 -0.094 0.000 1.004 62 T CB 1.291 70.121 68.868 -0.062 0.000 0.987 62 T HN 0.360 nan 8.240 nan 0.000 0.456 63 V N 4.064 123.922 119.914 -0.094 0.000 2.681 63 V HA 0.035 4.155 4.120 -0.000 0.000 0.306 63 V C 0.705 176.807 176.094 0.014 0.000 1.077 63 V CA 0.691 62.968 62.300 -0.039 0.000 1.224 63 V CB 0.208 32.020 31.823 -0.018 0.000 0.879 63 V HN 0.801 nan 8.190 nan 0.000 0.494 64 E N 3.681 123.901 120.200 0.034 0.000 4.139 64 E HA 0.435 4.785 4.350 -0.000 0.000 0.227 64 E C 0.284 176.907 176.600 0.039 0.000 1.187 64 E CA 0.522 56.939 56.400 0.028 0.000 1.324 64 E CB 1.049 30.749 29.700 -0.000 0.000 1.207 64 E HN 1.070 nan 8.360 nan 0.000 0.422 65 G N 1.945 110.787 108.800 0.070 0.000 2.663 65 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 65 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 65 G C -0.470 174.453 174.900 0.038 0.000 1.288 65 G CA -0.385 44.741 45.100 0.044 0.000 0.836 65 G HN 0.279 nan 8.290 nan 0.000 0.584 66 K N -1.138 119.239 120.400 -0.037 0.000 2.349 66 K HA 0.853 5.173 4.320 -0.000 0.000 0.243 66 K C -0.507 176.047 176.600 -0.078 0.000 1.058 66 K CA -1.065 55.156 56.287 -0.109 0.000 0.871 66 K CB 2.036 34.316 32.500 -0.368 0.000 1.337 66 K HN 0.706 nan 8.250 nan 0.000 0.469 67 Q N 0.175 119.928 119.800 -0.078 0.000 2.337 67 Q HA 0.376 4.716 4.340 -0.000 0.000 0.260 67 Q C -0.155 175.815 176.000 -0.050 0.000 0.982 67 Q CA 0.255 56.032 55.803 -0.043 0.000 0.734 67 Q CB 1.438 30.168 28.738 -0.012 0.000 1.272 67 Q HN 0.988 nan 8.270 nan 0.000 0.461 68 G N 3.516 112.286 108.800 -0.051 0.000 2.550 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.277 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.277 68 G C 0.190 175.043 174.900 -0.079 0.000 1.190 68 G CA 0.396 45.470 45.100 -0.044 0.000 0.971 68 G HN 0.701 nan 8.290 nan 0.000 0.559 69 D N 1.308 121.672 120.400 -0.059 0.000 2.216 69 D HA 0.355 4.995 4.640 -0.000 0.000 0.208 69 D C 1.866 178.091 176.300 -0.124 0.000 0.960 69 D CA 1.127 55.076 54.000 -0.084 0.000 0.861 69 D CB -0.539 40.253 40.800 -0.014 0.000 0.985 69 D HN 0.897 nan 8.370 nan 0.000 0.493 70 A N 0.239 123.042 122.820 -0.029 0.000 2.492 70 A HA 0.186 4.506 4.320 -0.000 0.000 0.236 70 A C -0.485 177.073 177.584 -0.043 0.000 1.078 70 A CA 0.166 52.238 52.037 0.058 0.000 0.773 70 A CB -0.044 19.013 19.000 0.095 0.000 1.023 70 A HN 0.015 nan 8.150 nan 0.000 0.504 71 Y N -0.175 120.155 120.300 0.050 0.000 2.488 71 Y HA 0.441 4.991 4.550 -0.000 0.000 0.325 71 Y C 0.597 176.494 175.900 -0.004 0.000 1.204 71 Y CA -0.344 57.769 58.100 0.022 0.000 1.229 71 Y CB 1.521 39.980 38.460 -0.002 0.000 1.274 71 Y HN 0.497 nan 8.280 nan 0.000 0.493 72 K N 1.959 122.444 120.400 0.141 0.000 2.404 72 K HA 0.471 4.791 4.320 -0.000 0.000 0.257 72 K C -1.504 175.108 176.600 0.020 0.000 1.026 72 K CA -0.467 55.851 56.287 0.052 0.000 0.951 72 K CB 1.223 33.737 32.500 0.022 0.000 1.203 72 K HN 0.311 nan 8.250 nan 0.000 0.446 73 V N 2.851 122.744 119.914 -0.036 0.000 2.439 73 V HA 0.142 4.262 4.120 -0.000 0.000 0.282 73 V C -0.046 175.969 176.094 -0.131 0.000 1.039 73 V CA -0.812 61.427 62.300 -0.101 0.000 0.913 73 V CB 1.354 33.075 31.823 -0.170 0.000 0.983 73 V HN 0.599 nan 8.190 nan 0.000 0.460 74 D N 5.020 125.351 120.400 -0.115 0.000 2.249 74 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 74 D C -0.047 176.167 176.300 -0.143 0.000 1.114 74 D CA 0.116 54.045 54.000 -0.119 0.000 0.854 74 D CB 1.954 42.706 40.800 -0.079 0.000 1.132 74 D HN 0.593 nan 8.370 nan 0.000 0.461 75 I N -2.155 118.310 120.570 -0.176 0.000 3.239 75 I HA 0.677 4.847 4.170 -0.000 0.000 0.314 75 I C -1.008 175.031 176.117 -0.130 0.000 1.126 75 I CA -1.155 60.041 61.300 -0.174 0.000 0.973 75 I CB 2.180 40.020 38.000 -0.267 0.000 1.252 75 I HN -0.069 nan 8.210 nan 0.000 0.463 76 V N 2.071 121.932 119.914 -0.089 0.000 2.380 76 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 76 V C -0.957 175.127 176.094 -0.016 0.000 1.015 76 V CA -0.284 61.986 62.300 -0.050 0.000 0.834 76 V CB 1.085 32.889 31.823 -0.033 0.000 1.009 76 V HN 0.728 nan 8.190 nan 0.000 0.428 77 D N 3.823 124.227 120.400 0.006 0.000 2.325 77 D HA 0.449 5.089 4.640 -0.000 0.000 0.251 77 D C 1.128 177.453 176.300 0.042 0.000 1.196 77 D CA 1.686 55.730 54.000 0.072 0.000 0.866 77 D CB 1.531 42.419 40.800 0.147 0.000 1.101 77 D HN 0.760 nan 8.370 nan 0.000 0.476 78 G N 4.168 112.990 108.800 0.036 0.000 2.793 78 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.334 78 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.334 78 G C 0.890 175.797 174.900 0.011 0.000 1.186 78 G CA 0.609 45.721 45.100 0.020 0.000 0.960 78 G HN 0.841 nan 8.290 nan 0.000 0.562 79 G N 0.158 108.963 108.800 0.008 0.000 3.274 79 G HA2 0.483 4.443 3.960 -0.000 0.000 0.250 79 G HA3 0.483 4.443 3.960 -0.000 0.000 0.250 79 G C 0.399 175.299 174.900 -0.001 0.000 1.024 79 G CA 1.066 46.167 45.100 0.002 0.000 0.840 79 G HN 0.685 nan 8.290 nan 0.000 0.522 80 K N 1.692 122.093 120.400 0.003 0.000 2.213 80 K HA 0.342 4.662 4.320 -0.000 0.000 0.270 80 K C -0.403 176.188 176.600 -0.014 0.000 1.002 80 K CA -0.392 55.894 56.287 -0.002 0.000 0.868 80 K CB 0.991 33.495 32.500 0.007 0.000 1.093 80 K HN 0.169 nan 8.250 nan 0.000 0.454 81 E N 3.608 123.793 120.200 -0.025 0.000 2.354 81 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 81 E C -0.771 175.794 176.600 -0.058 0.000 1.036 81 E CA -0.085 56.288 56.400 -0.045 0.000 0.876 81 E CB 1.230 30.907 29.700 -0.040 0.000 1.009 81 E HN 0.363 nan 8.360 nan 0.000 0.416 82 K N 1.121 121.461 120.400 -0.100 0.000 2.512 82 K HA 0.435 4.755 4.320 -0.000 0.000 0.263 82 K C -1.041 175.463 176.600 -0.160 0.000 0.966 82 K CA -0.796 55.415 56.287 -0.126 0.000 0.851 82 K CB 2.377 34.773 32.500 -0.174 0.000 1.395 82 K HN 0.302 nan 8.250 nan 0.000 0.440 83 T N 1.692 116.165 114.554 -0.135 0.000 2.807 83 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 83 T C -0.372 174.245 174.700 -0.140 0.000 0.993 83 T CA -0.582 61.444 62.100 -0.122 0.000 0.970 83 T CB 0.554 69.382 68.868 -0.066 0.000 0.950 83 T HN 0.310 nan 8.240 nan 0.000 0.441 84 I N 3.649 124.125 120.570 -0.157 0.000 2.433 84 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 84 I C -0.472 175.630 176.117 -0.025 0.000 1.001 84 I CA -1.087 60.134 61.300 -0.130 0.000 1.119 84 I CB 1.694 39.532 38.000 -0.270 0.000 1.289 84 I HN 0.354 nan 8.210 nan 0.000 0.438 85 I N 7.096 127.692 120.570 0.043 0.000 2.291 85 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 85 I C -0.136 176.068 176.117 0.145 0.000 1.064 85 I CA -0.251 61.098 61.300 0.082 0.000 1.269 85 I CB 0.924 38.969 38.000 0.075 0.000 1.418 85 I HN 0.239 nan 8.210 nan 0.000 0.485 86 V N 6.685 126.702 119.914 0.172 0.000 2.888 86 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 86 V C 0.073 176.340 176.094 0.288 0.000 1.114 86 V CA -0.372 62.081 62.300 0.255 0.000 0.940 86 V CB 2.622 34.624 31.823 0.298 0.000 1.021 86 V HN 0.888 nan 8.190 nan 0.000 0.426 87 T N 3.337 118.086 114.554 0.325 0.000 2.899 87 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 87 T C 1.364 176.228 174.700 0.274 0.000 1.004 87 T CA 0.152 62.439 62.100 0.312 0.000 1.043 87 T CB 1.579 70.588 68.868 0.234 0.000 1.013 87 T HN 1.423 nan 8.240 nan 0.000 0.518 88 A N 1.587 124.587 122.820 0.300 0.000 1.948 88 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 88 A C 2.663 180.311 177.584 0.106 0.000 1.177 88 A CA 2.060 54.243 52.037 0.244 0.000 0.636 88 A CB -1.636 17.581 19.000 0.361 0.000 0.815 88 A HN 1.389 nan 8.150 nan 0.000 0.449 89 A N -1.074 121.732 122.820 -0.022 0.000 2.054 89 A HA -0.242 4.078 4.320 -0.000 0.000 0.223 89 A C 1.610 178.965 177.584 -0.381 0.000 1.169 89 A CA 1.798 53.682 52.037 -0.254 0.000 0.655 89 A CB -0.799 17.934 19.000 -0.444 0.000 0.812 89 A HN 0.741 nan 8.150 nan 0.000 0.462 90 H N -2.031 117.114 119.070 0.125 0.000 2.486 90 H HA 0.497 5.053 4.556 -0.000 0.000 0.284 90 H C -0.498 174.922 175.328 0.155 0.000 1.103 90 H CA -0.178 55.961 56.048 0.151 0.000 1.089 90 H CB -0.093 29.784 29.762 0.191 0.000 1.603 90 H HN 0.317 nan 8.280 nan 0.000 0.557 91 L N 1.361 122.660 121.223 0.127 0.000 2.341 91 L HA 0.576 4.916 4.340 -0.000 0.000 0.267 91 L C -0.189 176.728 176.870 0.078 0.000 1.009 91 L CA -1.018 53.814 54.840 -0.013 0.000 0.819 91 L CB 2.028 43.867 42.059 -0.367 0.000 1.323 91 L HN -0.069 nan 8.230 nan 0.000 0.425 92 R N 1.818 122.344 120.500 0.043 0.000 2.564 92 R HA 0.433 4.773 4.340 -0.000 0.000 0.284 92 R C -0.972 175.367 176.300 0.065 0.000 1.031 92 R CA -0.906 55.281 56.100 0.146 0.000 0.904 92 R CB 2.157 32.563 30.300 0.177 0.000 1.199 92 R HN 0.589 nan 8.270 nan 0.000 0.443 93 R N 1.399 122.007 120.500 0.179 0.000 2.623 93 R HA 0.011 4.351 4.340 -0.000 0.000 0.271 93 R C 0.330 176.558 176.300 -0.119 0.000 1.043 93 R CA 0.127 56.274 56.100 0.078 0.000 1.083 93 R CB 0.734 31.106 30.300 0.119 0.000 0.974 93 R HN 0.489 nan 8.270 nan 0.000 0.436 94 Q N 2.690 122.333 119.800 -0.262 0.000 2.288 94 Q HA 0.074 4.414 4.340 -0.000 0.000 0.254 94 Q C -0.810 175.147 176.000 -0.071 0.000 0.932 94 Q CA -0.034 55.576 55.803 -0.321 0.000 0.902 94 Q CB 0.770 29.283 28.738 -0.376 0.000 1.203 94 Q HN 0.551 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.212 120.200 0.020 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.421 56.400 0.035 0.000 0.976 95 E CB 0.000 29.708 29.700 0.013 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440