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 3ogy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 R N -0.151 120.371 120.500 0.036 0.000 2.808 2 R HA 0.787 5.127 4.340 0.000 0.000 0.272 2 R C -0.814 175.317 176.300 -0.282 0.000 0.995 2 R CA -1.060 54.949 56.100 -0.152 0.000 0.917 2 R CB 2.958 33.102 30.300 -0.259 0.000 1.217 2 R HN 0.564 nan 8.270 nan 0.000 0.471 3 R N 1.159 121.406 120.500 -0.421 0.000 2.428 3 R HA 0.403 4.743 4.340 0.000 0.000 0.294 3 R C -1.315 174.653 176.300 -0.553 0.000 1.000 3 R CA -0.309 55.604 56.100 -0.312 0.000 0.960 3 R CB 0.849 31.065 30.300 -0.140 0.000 1.076 3 R HN 0.539 nan 8.270 nan 0.000 0.475 4 Y N 0.840 121.103 120.300 -0.062 0.000 2.361 4 Y HA 0.166 4.716 4.550 0.000 0.000 0.328 4 Y C -0.598 175.196 175.900 -0.176 0.000 1.044 4 Y CA -0.892 57.156 58.100 -0.087 0.000 1.085 4 Y CB 1.996 40.397 38.460 -0.097 0.000 1.194 4 Y HN 0.487 nan 8.280 nan 0.000 0.438 5 E N 3.086 123.281 120.200 -0.008 0.000 1.858 5 E HA 0.230 4.580 4.350 0.000 0.000 0.267 5 E C -0.619 175.853 176.600 -0.214 0.000 1.215 5 E CA -0.369 55.894 56.400 -0.228 0.000 0.952 5 E CB 0.591 30.425 29.700 0.223 0.000 1.058 5 E HN 0.278 nan 8.360 nan 0.000 0.407 6 V N 4.119 123.826 119.914 -0.345 0.000 2.572 6 V HA -0.004 4.116 4.120 0.000 0.000 0.291 6 V C 0.417 176.412 176.094 -0.165 0.000 1.039 6 V CA -0.011 62.138 62.300 -0.251 0.000 1.055 6 V CB 0.377 31.982 31.823 -0.363 0.000 0.969 6 V HN 0.639 nan 8.190 nan 0.000 0.482 7 N N 5.460 124.145 118.700 -0.024 0.000 2.346 7 N HA 0.607 5.347 4.740 0.000 0.000 0.289 7 N C -1.223 174.317 175.510 0.050 0.000 1.027 7 N CA -0.530 52.594 53.050 0.123 0.000 0.864 7 N CB 2.624 41.242 38.487 0.219 0.000 1.370 7 N HN 0.453 nan 8.380 nan 0.000 0.481 8 I N 1.624 122.240 120.570 0.076 0.000 2.582 8 I HA 0.434 4.604 4.170 0.000 0.000 0.292 8 I C -0.661 175.405 176.117 -0.086 0.000 1.066 8 I CA -1.011 60.288 61.300 -0.002 0.000 1.053 8 I CB 2.469 40.481 38.000 0.020 0.000 1.241 8 I HN 0.047 nan 8.210 nan 0.000 0.421 9 V N 6.536 126.354 119.914 -0.160 0.000 2.483 9 V HA 0.505 4.625 4.120 0.000 0.000 0.297 9 V C -0.404 175.610 176.094 -0.133 0.000 1.027 9 V CA -0.390 61.724 62.300 -0.312 0.000 0.855 9 V CB 2.029 33.564 31.823 -0.481 0.000 0.995 9 V HN 0.432 nan 8.190 nan 0.000 0.424 10 L N 2.772 123.962 121.223 -0.055 0.000 2.279 10 L HA 0.598 4.938 4.340 0.000 0.000 0.262 10 L C 0.390 177.273 176.870 0.021 0.000 1.019 10 L CA -0.786 54.058 54.840 0.007 0.000 0.823 10 L CB 0.936 43.023 42.059 0.047 0.000 1.358 10 L HN 0.494 nan 8.230 nan 0.000 0.432 11 N N 2.523 121.225 118.700 0.004 0.000 2.374 11 N HA -0.026 4.714 4.740 0.000 0.000 0.269 11 N C -1.759 173.768 175.510 0.028 0.000 1.310 11 N CA -0.811 52.244 53.050 0.007 0.000 0.877 11 N CB 0.860 39.342 38.487 -0.009 0.000 1.096 11 N HN 0.363 nan 8.380 nan 0.000 0.484 12 P HA -0.080 nan 4.420 nan 0.000 0.216 12 P C -0.020 177.318 177.300 0.064 0.000 1.153 12 P CA 0.935 64.099 63.100 0.107 0.000 0.844 12 P CB 0.236 31.996 31.700 0.100 0.000 0.787 13 N N 0.642 119.363 118.700 0.034 0.000 3.105 13 N HA 0.129 4.869 4.740 0.000 0.000 0.309 13 N C -0.177 175.328 175.510 -0.010 0.000 1.291 13 N CA 0.412 53.472 53.050 0.016 0.000 1.153 13 N CB -0.809 37.687 38.487 0.015 0.000 1.447 13 N HN 0.285 nan 8.380 nan 0.000 0.555 14 L N 0.850 122.052 121.223 -0.034 0.000 2.341 14 L HA 0.259 4.599 4.340 0.000 0.000 0.278 14 L C 0.195 177.004 176.870 -0.102 0.000 1.005 14 L CA -1.111 53.681 54.840 -0.080 0.000 0.818 14 L CB 1.672 43.652 42.059 -0.133 0.000 1.259 14 L HN 0.179 nan 8.230 nan 0.000 0.418 15 D N 2.126 122.479 120.400 -0.078 0.000 2.273 15 D HA -0.097 4.543 4.640 0.000 0.000 0.247 15 D C 0.661 176.897 176.300 -0.106 0.000 1.313 15 D CA -0.195 53.764 54.000 -0.068 0.000 0.974 15 D CB 0.422 41.196 40.800 -0.044 0.000 1.157 15 D HN 0.459 nan 8.370 nan 0.000 0.533 16 Q N -0.934 118.824 119.800 -0.070 0.000 2.320 16 Q HA 0.122 4.462 4.340 0.000 0.000 0.201 16 Q C 0.645 176.612 176.000 -0.055 0.000 0.910 16 Q CA 0.209 55.970 55.803 -0.069 0.000 0.946 16 Q CB 0.072 28.793 28.738 -0.028 0.000 1.062 16 Q HN 0.342 nan 8.270 nan 0.000 0.503 17 S N 1.175 116.844 115.700 -0.053 0.000 2.559 17 S HA -0.019 4.451 4.470 0.000 0.000 0.212 17 S C 1.791 176.366 174.600 -0.041 0.000 0.994 17 S CA 0.533 58.711 58.200 -0.037 0.000 0.903 17 S CB 0.019 63.203 63.200 -0.027 0.000 0.861 17 S HN 0.382 nan 8.310 nan 0.000 0.601 18 Q N 1.331 121.104 119.800 -0.046 0.000 2.167 18 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 18 Q C 2.018 177.982 176.000 -0.061 0.000 0.970 18 Q CA 0.758 56.535 55.803 -0.044 0.000 0.855 18 Q CB -0.350 28.364 28.738 -0.040 0.000 0.911 18 Q HN 0.367 nan 8.270 nan 0.000 0.438 19 L N 0.154 121.316 121.223 -0.101 0.000 2.450 19 L HA -0.080 4.260 4.340 0.000 0.000 0.224 19 L C 1.830 178.635 176.870 -0.108 0.000 1.149 19 L CA 0.668 55.413 54.840 -0.158 0.000 0.816 19 L CB -0.091 41.780 42.059 -0.314 0.000 0.932 19 L HN 0.253 nan 8.230 nan 0.000 0.449 20 A N -1.208 121.572 122.820 -0.065 0.000 2.063 20 A HA 0.050 4.370 4.320 0.000 0.000 0.211 20 A C 1.873 179.452 177.584 -0.008 0.000 1.177 20 A CA 0.135 52.156 52.037 -0.026 0.000 0.759 20 A CB -0.154 18.834 19.000 -0.020 0.000 0.857 20 A HN 0.290 nan 8.150 nan 0.000 0.468 21 L N 0.454 121.667 121.223 -0.016 0.000 2.017 21 L HA -0.115 4.225 4.340 0.000 0.000 0.208 21 L C 2.387 179.258 176.870 0.002 0.000 1.073 21 L CA 1.702 56.538 54.840 -0.007 0.000 0.745 21 L CB -1.445 40.607 42.059 -0.012 0.000 0.894 21 L HN 0.404 nan 8.230 nan 0.000 0.432 22 E N -0.106 120.093 120.200 -0.003 0.000 2.110 22 E HA -0.186 4.164 4.350 0.000 0.000 0.193 22 E C 2.119 178.741 176.600 0.036 0.000 0.988 22 E CA 0.565 56.971 56.400 0.010 0.000 0.804 22 E CB -0.040 29.660 29.700 0.001 0.000 0.745 22 E HN 0.444 nan 8.360 nan 0.000 0.458 23 K N 0.807 121.233 120.400 0.043 0.000 2.113 23 K HA -0.204 4.116 4.320 0.000 0.000 0.208 23 K C 2.134 178.782 176.600 0.081 0.000 1.047 23 K CA 1.094 57.431 56.287 0.083 0.000 0.928 23 K CB -0.127 32.413 32.500 0.065 0.000 0.716 23 K HN 0.196 nan 8.250 nan 0.000 0.446 24 E N 0.796 121.025 120.200 0.048 0.000 2.023 24 E HA -0.194 4.156 4.350 0.000 0.000 0.196 24 E C 2.019 178.645 176.600 0.044 0.000 1.003 24 E CA 1.449 57.874 56.400 0.041 0.000 0.809 24 E CB 0.040 29.754 29.700 0.023 0.000 0.755 24 E HN 0.192 nan 8.360 nan 0.000 0.449 25 I N 0.857 121.447 120.570 0.034 0.000 2.264 25 I HA -0.264 3.906 4.170 0.000 0.000 0.248 25 I C 2.431 178.570 176.117 0.037 0.000 1.111 25 I CA 1.246 62.563 61.300 0.028 0.000 1.382 25 I CB -1.299 36.712 38.000 0.018 0.000 1.060 25 I HN 0.228 nan 8.210 nan 0.000 0.418 26 I N 0.946 121.548 120.570 0.053 0.000 2.179 26 I HA -0.271 3.899 4.170 0.000 0.000 0.242 26 I C 2.902 179.060 176.117 0.070 0.000 1.088 26 I CA 1.262 62.591 61.300 0.048 0.000 1.357 26 I CB -0.552 37.503 38.000 0.092 0.000 1.051 26 I HN 0.291 nan 8.210 nan 0.000 0.409 27 Q N 0.944 120.820 119.800 0.127 0.000 2.030 27 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 27 Q C 2.335 178.379 176.000 0.073 0.000 0.986 27 Q CA 1.687 57.572 55.803 0.136 0.000 0.843 27 Q CB -0.522 28.286 28.738 0.117 0.000 0.904 27 Q HN 0.475 nan 8.270 nan 0.000 0.420 28 R N 0.803 121.332 120.500 0.049 0.000 2.094 28 R HA -0.158 4.182 4.340 0.000 0.000 0.239 28 R C 2.395 178.705 176.300 0.017 0.000 1.137 28 R CA 1.638 57.751 56.100 0.022 0.000 0.943 28 R CB -0.831 29.475 30.300 0.010 0.000 0.850 28 R HN 0.348 nan 8.270 nan 0.000 0.433 29 A N 1.166 124.005 122.820 0.032 0.000 1.863 29 A HA -0.254 4.066 4.320 0.000 0.000 0.218 29 A C 2.177 179.824 177.584 0.105 0.000 1.233 29 A CA 2.055 54.134 52.037 0.070 0.000 0.655 29 A CB -1.117 17.923 19.000 0.066 0.000 0.839 29 A HN 0.280 nan 8.150 nan 0.000 0.454 30 L N -1.163 120.093 121.223 0.054 0.000 2.051 30 L HA -0.305 4.035 4.340 0.000 0.000 0.214 30 L C 2.676 179.583 176.870 0.061 0.000 1.076 30 L CA 2.189 57.055 54.840 0.043 0.000 0.758 30 L CB -0.747 41.315 42.059 0.005 0.000 0.890 30 L HN 0.580 nan 8.230 nan 0.000 0.433 31 E N 0.442 120.666 120.200 0.040 0.000 2.051 31 E HA -0.206 4.144 4.350 0.000 0.000 0.192 31 E C 1.936 178.527 176.600 -0.014 0.000 0.991 31 E CA 1.525 57.937 56.400 0.019 0.000 0.799 31 E CB 0.011 29.719 29.700 0.013 0.000 0.748 31 E HN 0.535 nan 8.360 nan 0.000 0.449 32 N N -0.592 118.071 118.700 -0.062 0.000 2.018 32 N HA -0.196 4.544 4.740 0.000 0.000 0.196 32 N C 0.261 175.633 175.510 -0.230 0.000 1.043 32 N CA 1.131 54.067 53.050 -0.191 0.000 0.856 32 N CB -0.212 38.080 38.487 -0.324 0.000 1.042 32 N HN 0.166 nan 8.380 nan 0.000 0.423 33 Y N 1.168 121.448 120.300 -0.034 0.000 2.971 33 Y HA 0.223 4.773 4.550 -0.000 0.000 0.384 33 Y C 1.240 177.120 175.900 -0.033 0.000 1.166 33 Y CA -0.715 57.361 58.100 -0.040 0.000 1.973 33 Y CB -0.419 38.004 38.460 -0.061 0.000 2.082 33 Y HN 0.061 nan 8.280 nan 0.000 0.420 34 G N 1.529 110.367 108.800 0.063 0.000 2.263 34 G HA2 -0.159 3.801 3.960 0.000 0.000 0.266 34 G HA3 -0.159 3.801 3.960 0.000 0.000 0.266 34 G C 0.312 175.246 174.900 0.056 0.000 0.817 34 G CA 0.481 45.610 45.100 0.048 0.000 1.111 34 G HN 0.726 nan 8.290 nan 0.000 0.445 35 A N 1.944 124.797 122.820 0.055 0.000 2.736 35 A HA 0.608 4.928 4.320 0.000 0.000 0.335 35 A C 0.938 178.548 177.584 0.043 0.000 1.446 35 A CA -0.550 51.513 52.037 0.043 0.000 1.028 35 A CB 0.228 19.240 19.000 0.020 0.000 1.154 35 A HN 0.698 nan 8.150 nan 0.000 0.507 36 R N 2.269 122.795 120.500 0.045 0.000 2.585 36 R HA 0.263 4.603 4.340 0.000 0.000 0.275 36 R C -0.785 175.545 176.300 0.050 0.000 1.018 36 R CA 0.254 56.381 56.100 0.045 0.000 1.072 36 R CB 0.333 30.657 30.300 0.040 0.000 0.953 36 R HN 0.351 nan 8.270 nan 0.000 0.419 37 V N 4.266 124.215 119.914 0.058 0.000 2.716 37 V HA 0.217 4.337 4.120 0.000 0.000 0.304 37 V C 0.567 176.695 176.094 0.056 0.000 1.053 37 V CA -0.347 61.995 62.300 0.069 0.000 0.984 37 V CB 1.745 33.631 31.823 0.105 0.000 1.021 37 V HN 0.926 nan 8.190 nan 0.000 0.467 38 E N 1.270 121.503 120.200 0.055 0.000 3.880 38 E HA 0.347 4.697 4.350 0.000 0.000 0.303 38 E C 0.012 176.668 176.600 0.094 0.000 0.829 38 E CA -0.848 55.592 56.400 0.066 0.000 1.350 38 E CB 0.354 30.094 29.700 0.067 0.000 2.520 38 E HN 0.485 nan 8.360 nan 0.000 0.506 39 K N 0.758 121.249 120.400 0.151 0.000 2.191 39 K HA 0.200 4.520 4.320 0.000 0.000 0.244 39 K C -0.568 176.166 176.600 0.224 0.000 1.083 39 K CA 0.391 56.826 56.287 0.246 0.000 0.800 39 K CB 0.398 33.199 32.500 0.502 0.000 1.088 39 K HN 0.145 nan 8.250 nan 0.000 0.525 40 V N 1.004 121.106 119.914 0.313 0.000 3.069 40 V HA 0.028 4.148 4.120 0.000 0.000 0.242 40 V C -2.169 174.037 176.094 0.186 0.000 1.740 40 V CA -0.439 61.991 62.300 0.216 0.000 0.854 40 V CB 1.032 32.798 31.823 -0.095 0.000 1.173 40 V HN 0.773 nan 8.190 nan 0.000 0.504 41 E N 4.611 124.997 120.200 0.309 0.000 2.256 41 E HA 0.291 4.641 4.350 0.000 0.000 0.243 41 E C -0.261 176.392 176.600 0.089 0.000 0.925 41 E CA -0.299 56.168 56.400 0.113 0.000 0.748 41 E CB 1.635 31.317 29.700 -0.029 0.000 1.206 41 E HN 0.754 nan 8.360 nan 0.000 0.428 42 E N 3.708 123.927 120.200 0.032 0.000 1.800 42 E HA -0.038 4.312 4.350 0.000 0.000 0.262 42 E C 0.107 176.683 176.600 -0.040 0.000 1.219 42 E CA -0.149 56.264 56.400 0.021 0.000 1.051 42 E CB 0.143 29.871 29.700 0.046 0.000 1.074 42 E HN 0.410 nan 8.360 nan 0.000 0.433 43 L N 3.758 124.944 121.223 -0.062 0.000 2.675 43 L HA 0.177 4.517 4.340 0.000 0.000 0.239 43 L C 1.354 178.095 176.870 -0.215 0.000 1.151 43 L CA 1.144 55.911 54.840 -0.121 0.000 0.905 43 L CB -0.812 41.166 42.059 -0.135 0.000 1.057 43 L HN 0.819 nan 8.230 nan 0.000 0.435 44 G N -0.407 108.141 108.800 -0.419 0.000 2.591 44 G HA2 -0.369 3.591 3.960 0.000 0.000 0.298 44 G HA3 -0.369 3.591 3.960 0.000 0.000 0.298 44 G C 0.111 174.578 174.900 -0.722 0.000 1.195 44 G CA 0.397 44.986 45.100 -0.851 0.000 0.989 44 G HN 0.260 nan 8.290 nan 0.000 0.551 45 L N 0.412 121.508 121.223 -0.212 0.000 2.479 45 L HA 0.858 5.198 4.340 0.000 0.000 0.249 45 L C 0.916 177.787 176.870 0.001 0.000 1.178 45 L CA -0.451 54.413 54.840 0.038 0.000 0.811 45 L CB 0.764 42.905 42.059 0.137 0.000 1.187 45 L HN 0.831 nan 8.230 nan 0.000 0.480 46 R N 0.733 121.267 120.500 0.057 0.000 2.728 46 R HA 0.249 4.589 4.340 0.000 0.000 0.259 46 R C -1.466 174.843 176.300 0.015 0.000 1.057 46 R CA -0.876 55.199 56.100 -0.042 0.000 0.908 46 R CB 1.495 31.642 30.300 -0.254 0.000 1.259 46 R HN 0.643 nan 8.270 nan 0.000 0.472 47 R N 1.926 122.411 120.500 -0.024 0.000 2.543 47 R HA 0.317 4.657 4.340 0.000 0.000 0.277 47 R C -0.037 176.241 176.300 -0.037 0.000 1.074 47 R CA -0.027 56.064 56.100 -0.015 0.000 1.076 47 R CB 0.455 30.741 30.300 -0.023 0.000 0.993 47 R HN 0.297 nan 8.270 nan 0.000 0.459 48 L N 1.922 123.122 121.223 -0.038 0.000 2.322 48 L HA 0.298 4.638 4.340 0.000 0.000 0.279 48 L C 1.374 178.156 176.870 -0.148 0.000 1.036 48 L CA -0.386 54.385 54.840 -0.115 0.000 0.807 48 L CB 1.661 43.627 42.059 -0.155 0.000 1.226 48 L HN 0.789 nan 8.230 nan 0.000 0.433 49 A N 3.108 125.803 122.820 -0.209 0.000 1.892 49 A HA -0.157 4.163 4.320 0.000 0.000 0.218 49 A C 0.502 178.077 177.584 -0.014 0.000 1.188 49 A CA 1.662 53.640 52.037 -0.097 0.000 0.631 49 A CB -0.574 18.400 19.000 -0.044 0.000 0.822 49 A HN 0.704 nan 8.150 nan 0.000 0.447 50 Y N -3.192 117.132 120.300 0.040 0.000 2.536 50 Y HA 0.695 5.245 4.550 0.000 0.000 0.347 50 Y C -3.032 172.893 175.900 0.042 0.000 1.000 50 Y CA -3.754 54.367 58.100 0.035 0.000 1.051 50 Y CB 0.688 39.167 38.460 0.030 0.000 1.259 50 Y HN -0.118 nan 8.280 nan 0.000 0.468 51 P HA 0.159 nan 4.420 nan 0.000 0.270 51 P C -0.381 177.069 177.300 0.249 0.000 1.242 51 P CA 0.465 63.660 63.100 0.159 0.000 0.768 51 P CB 0.775 32.546 31.700 0.118 0.000 0.820 52 I N 3.103 123.768 120.570 0.158 0.000 2.256 52 I HA 0.247 4.417 4.170 0.000 0.000 0.294 52 I C 0.647 176.822 176.117 0.097 0.000 1.127 52 I CA -0.102 61.301 61.300 0.172 0.000 1.247 52 I CB -0.371 37.696 38.000 0.111 0.000 1.460 52 I HN 0.529 nan 8.210 nan 0.000 0.511 53 A N 5.298 128.173 122.820 0.092 0.000 3.243 53 A HA -0.161 4.159 4.320 0.000 0.000 0.260 53 A C 1.211 178.824 177.584 0.049 0.000 1.365 53 A CA 0.556 52.626 52.037 0.056 0.000 0.771 53 A CB -1.402 17.622 19.000 0.040 0.000 1.025 53 A HN 0.760 nan 8.150 nan 0.000 0.527 54 K N -1.105 119.329 120.400 0.057 0.000 8.070 54 K HA -0.218 4.102 4.320 0.000 0.000 0.487 54 K C 0.040 176.671 176.600 0.052 0.000 0.363 54 K CA 1.857 58.173 56.287 0.049 0.000 1.957 54 K CB -1.746 30.775 32.500 0.035 0.000 0.676 54 K HN 0.948 nan 8.250 nan 0.000 0.908 55 D N 3.327 123.755 120.400 0.047 0.000 2.382 55 D HA 0.043 4.683 4.640 0.000 0.000 0.259 55 D C -1.416 174.912 176.300 0.046 0.000 1.224 55 D CA -0.916 53.110 54.000 0.043 0.000 0.894 55 D CB 0.893 41.717 40.800 0.040 0.000 1.127 55 D HN 0.123 nan 8.370 nan 0.000 0.487 56 P HA -0.032 nan 4.420 nan 0.000 0.245 56 P C 0.068 177.387 177.300 0.032 0.000 1.212 56 P CA 0.577 63.696 63.100 0.031 0.000 0.774 56 P CB 0.708 32.426 31.700 0.030 0.000 0.999 57 Q N -0.468 119.363 119.800 0.052 0.000 2.427 57 Q HA 0.707 5.047 4.340 0.000 0.000 0.232 57 Q C 0.013 176.078 176.000 0.109 0.000 1.018 57 Q CA -0.876 54.975 55.803 0.082 0.000 0.965 57 Q CB 1.701 30.489 28.738 0.084 0.000 1.232 57 Q HN -0.014 nan 8.270 nan 0.000 0.510 58 G N 0.049 108.956 108.800 0.178 0.000 2.503 58 G HA2 0.230 4.190 3.960 0.000 0.000 0.305 58 G HA3 0.230 4.190 3.960 0.000 0.000 0.305 58 G C -2.426 172.610 174.900 0.227 0.000 1.575 58 G CA -0.636 44.550 45.100 0.144 0.000 0.890 58 G HN 0.403 nan 8.290 nan 0.000 0.612 59 Y N 1.836 122.121 120.300 -0.024 0.000 2.404 59 Y HA 0.671 5.221 4.550 0.000 0.000 0.344 59 Y C -0.587 175.293 175.900 -0.034 0.000 0.970 59 Y CA -0.741 57.398 58.100 0.065 0.000 1.180 59 Y CB 0.590 39.074 38.460 0.040 0.000 1.138 59 Y HN 0.353 nan 8.280 nan 0.000 0.510 60 F N 6.089 125.901 119.950 -0.230 0.000 2.408 60 F HA 0.505 5.032 4.527 0.000 0.000 0.344 60 F C -0.967 174.823 175.800 -0.017 0.000 1.112 60 F CA -0.724 57.237 58.000 -0.065 0.000 1.096 60 F CB 0.873 39.834 39.000 -0.066 0.000 1.129 60 F HN 0.202 nan 8.300 nan 0.000 0.486 61 L N 2.516 123.919 121.223 0.300 0.000 2.354 61 L HA 0.517 4.857 4.340 0.000 0.000 0.264 61 L C -1.531 175.666 176.870 0.545 0.000 1.008 61 L CA -1.305 53.759 54.840 0.373 0.000 0.819 61 L CB 1.928 44.272 42.059 0.475 0.000 1.339 61 L HN 0.745 nan 8.230 nan 0.000 0.420 62 W N 3.527 125.025 121.300 0.330 0.000 2.934 62 W HA 0.537 5.197 4.660 -0.000 0.000 0.333 62 W C -1.865 174.934 176.519 0.466 0.000 1.035 62 W CA -0.535 57.030 57.345 0.366 0.000 1.256 62 W CB 1.058 30.628 29.460 0.184 0.000 1.306 62 W HN 0.426 nan 8.180 nan 0.000 0.430 63 Y N 5.612 125.649 120.300 -0.438 0.000 2.555 63 Y HA 0.241 4.791 4.550 0.000 0.000 0.326 63 Y C 0.580 176.005 175.900 -0.793 0.000 0.984 63 Y CA -1.554 56.269 58.100 -0.462 0.000 1.298 63 Y CB 0.974 39.333 38.460 -0.169 0.000 1.094 63 Y HN 0.331 nan 8.280 nan 0.000 0.500 64 Q N 3.733 122.837 119.800 -1.161 0.000 2.304 64 Q HA 0.242 4.582 4.340 0.000 0.000 0.301 64 Q C -0.701 175.176 176.000 -0.205 0.000 1.063 64 Q CA 0.202 55.620 55.803 -0.642 0.000 0.947 64 Q CB 0.828 29.366 28.738 -0.334 0.000 1.201 64 Q HN 0.683 nan 8.270 nan 0.000 0.389 65 V N 0.375 120.233 119.914 -0.094 0.000 3.188 65 V HA 0.588 4.708 4.120 0.000 0.000 0.305 65 V C -1.346 174.785 176.094 0.062 0.000 1.232 65 V CA -1.079 61.221 62.300 -0.000 0.000 1.043 65 V CB 1.980 33.798 31.823 -0.008 0.000 1.068 65 V HN 0.892 nan 8.190 nan 0.000 0.439 66 E N 2.986 123.227 120.200 0.068 0.000 2.182 66 E HA 0.748 5.098 4.350 0.000 0.000 0.258 66 E C -0.788 175.873 176.600 0.102 0.000 0.879 66 E CA -0.699 55.752 56.400 0.085 0.000 0.754 66 E CB 1.609 31.336 29.700 0.046 0.000 1.162 66 E HN 0.931 nan 8.360 nan 0.000 0.419 67 M N 2.547 122.246 119.600 0.164 0.000 2.664 67 M HA 0.684 5.164 4.480 0.000 0.000 0.279 67 M C -2.778 173.599 176.300 0.128 0.000 1.275 67 M CA -2.303 53.066 55.300 0.114 0.000 0.829 67 M CB 2.512 35.141 32.600 0.048 0.000 1.727 67 M HN 0.048 nan 8.290 nan 0.000 0.459 68 P HA 0.075 nan 4.420 nan 0.000 0.276 68 P C 0.013 177.342 177.300 0.048 0.000 1.253 68 P CA 0.147 63.285 63.100 0.063 0.000 0.766 68 P CB 0.573 32.300 31.700 0.046 0.000 0.845 69 E N 5.442 125.694 120.200 0.087 0.000 2.026 69 E HA -0.293 4.057 4.350 0.000 0.000 0.206 69 E C 1.012 177.608 176.600 -0.007 0.000 1.028 69 E CA 2.087 58.536 56.400 0.083 0.000 0.845 69 E CB -1.602 28.160 29.700 0.104 0.000 0.772 69 E HN 0.584 nan 8.360 nan 0.000 0.462 70 D N 1.070 121.471 120.400 0.003 0.000 2.254 70 D HA -0.239 4.401 4.640 0.000 0.000 0.201 70 D C 1.806 178.078 176.300 -0.047 0.000 0.998 70 D CA 1.164 55.155 54.000 -0.015 0.000 0.885 70 D CB -0.413 40.388 40.800 0.003 0.000 0.915 70 D HN 0.296 nan 8.370 nan 0.000 0.460 71 R N 0.297 120.763 120.500 -0.058 0.000 2.290 71 R HA 0.116 4.456 4.340 0.000 0.000 0.197 71 R C 2.442 178.582 176.300 -0.267 0.000 0.913 71 R CA 0.023 56.064 56.100 -0.099 0.000 1.040 71 R CB 0.115 30.434 30.300 0.032 0.000 0.992 71 R HN 0.097 nan 8.270 nan 0.000 0.500 72 V N 2.174 121.926 119.914 -0.271 0.000 2.252 72 V HA -0.328 3.792 4.120 0.000 0.000 0.249 72 V C 1.760 177.635 176.094 -0.366 0.000 1.056 72 V CA 2.016 64.076 62.300 -0.400 0.000 1.022 72 V CB -0.323 31.173 31.823 -0.546 0.000 0.641 72 V HN 0.356 nan 8.190 nan 0.000 0.445 73 N N 0.200 118.740 118.700 -0.267 0.000 2.104 73 N HA -0.197 4.543 4.740 0.000 0.000 0.190 73 N C 1.440 176.801 175.510 -0.247 0.000 1.024 73 N CA 2.219 55.141 53.050 -0.214 0.000 0.853 73 N CB -0.445 37.959 38.487 -0.139 0.000 1.008 73 N HN 0.703 nan 8.380 nan 0.000 0.424 74 D N 1.247 121.466 120.400 -0.301 0.000 2.084 74 D HA -0.128 4.512 4.640 0.000 0.000 0.194 74 D C 2.112 178.085 176.300 -0.545 0.000 0.990 74 D CA 0.534 54.325 54.000 -0.347 0.000 0.826 74 D CB -0.363 40.252 40.800 -0.309 0.000 0.971 74 D HN 0.119 nan 8.370 nan 0.000 0.453 75 L N 0.771 121.430 121.223 -0.941 0.000 1.991 75 L HA -0.357 3.983 4.340 0.000 0.000 0.221 75 L C 2.240 178.894 176.870 -0.360 0.000 1.079 75 L CA 2.096 56.457 54.840 -0.798 0.000 0.778 75 L CB -0.501 41.184 42.059 -0.622 0.000 0.893 75 L HN 0.116 nan 8.230 nan 0.000 0.437 76 A N -0.101 122.533 122.820 -0.310 0.000 1.894 76 A HA -0.396 3.924 4.320 0.000 0.000 0.220 76 A C 2.388 179.883 177.584 -0.148 0.000 1.237 76 A CA 2.732 54.647 52.037 -0.204 0.000 0.660 76 A CB -1.002 17.889 19.000 -0.182 0.000 0.835 76 A HN 0.644 nan 8.150 nan 0.000 0.461 77 R N -0.555 119.858 120.500 -0.144 0.000 2.091 77 R HA -0.216 4.124 4.340 0.000 0.000 0.238 77 R C 2.173 178.437 176.300 -0.060 0.000 1.136 77 R CA 2.008 58.055 56.100 -0.088 0.000 0.959 77 R CB -0.328 29.927 30.300 -0.074 0.000 0.856 77 R HN 0.601 nan 8.270 nan 0.000 0.437 78 E N 0.699 120.864 120.200 -0.058 0.000 2.049 78 E HA -0.190 4.160 4.350 0.000 0.000 0.198 78 E C 1.874 178.469 176.600 -0.008 0.000 1.007 78 E CA 1.881 58.287 56.400 0.010 0.000 0.809 78 E CB -0.270 29.499 29.700 0.115 0.000 0.749 78 E HN 0.471 nan 8.360 nan 0.000 0.450 79 L N 0.040 121.237 121.223 -0.043 0.000 2.450 79 L HA -0.092 4.248 4.340 0.000 0.000 0.224 79 L C 2.101 178.947 176.870 -0.040 0.000 1.149 79 L CA 0.946 55.757 54.840 -0.048 0.000 0.816 79 L CB -0.520 41.484 42.059 -0.092 0.000 0.932 79 L HN 0.095 nan 8.230 nan 0.000 0.449 80 R N -0.165 120.311 120.500 -0.039 0.000 2.290 80 R HA 0.175 4.515 4.340 0.000 0.000 0.197 80 R C 2.104 178.392 176.300 -0.020 0.000 0.913 80 R CA 0.242 56.322 56.100 -0.032 0.000 1.040 80 R CB 0.100 30.378 30.300 -0.037 0.000 0.992 80 R HN 0.349 nan 8.270 nan 0.000 0.500 81 I N 1.345 121.906 120.570 -0.014 0.000 2.127 81 I HA -0.216 3.954 4.170 0.000 0.000 0.241 81 I C 0.631 176.745 176.117 -0.006 0.000 1.075 81 I CA 1.040 62.336 61.300 -0.007 0.000 1.334 81 I CB -0.310 37.690 38.000 -0.000 0.000 1.040 81 I HN -0.031 nan 8.210 nan 0.000 0.405 82 R N 2.480 122.976 120.500 -0.005 0.000 2.504 82 R HA -0.080 4.260 4.340 0.000 0.000 0.291 82 R C 0.536 176.833 176.300 -0.006 0.000 0.974 82 R CA 0.335 56.433 56.100 -0.004 0.000 1.077 82 R CB -0.404 29.895 30.300 -0.003 0.000 0.926 82 R HN 0.308 nan 8.270 nan 0.000 0.407 83 D N 1.498 121.895 120.400 -0.005 0.000 2.149 83 D HA -0.143 4.497 4.640 0.000 0.000 0.198 83 D C 0.930 177.227 176.300 -0.006 0.000 0.990 83 D CA 1.223 55.220 54.000 -0.005 0.000 0.839 83 D CB 0.059 40.856 40.800 -0.004 0.000 0.948 83 D HN 0.483 nan 8.370 nan 0.000 0.460 84 N N 0.228 118.924 118.700 -0.007 0.000 2.515 84 N HA -0.021 4.719 4.740 0.000 0.000 0.185 84 N C -0.250 175.254 175.510 -0.010 0.000 1.109 84 N CA 0.130 53.174 53.050 -0.009 0.000 0.903 84 N CB 0.736 39.216 38.487 -0.013 0.000 0.969 84 N HN 0.084 nan 8.380 nan 0.000 0.450 85 V N 1.840 121.748 119.914 -0.011 0.000 2.427 85 V HA 0.157 4.277 4.120 0.000 0.000 0.268 85 V C 1.265 177.346 176.094 -0.022 0.000 1.046 85 V CA 0.026 62.316 62.300 -0.017 0.000 0.970 85 V CB 1.313 33.125 31.823 -0.018 0.000 1.001 85 V HN 0.108 nan 8.190 nan 0.000 0.476 86 R N 3.479 123.959 120.500 -0.034 0.000 2.373 86 R HA 0.353 4.693 4.340 0.000 0.000 0.221 86 R C 0.117 176.399 176.300 -0.030 0.000 0.893 86 R CA -0.154 55.929 56.100 -0.028 0.000 1.049 86 R CB 0.745 31.029 30.300 -0.027 0.000 1.119 86 R HN 0.477 nan 8.270 nan 0.000 0.535 87 R N 0.368 120.837 120.500 -0.052 0.000 2.594 87 R HA 0.383 4.723 4.340 0.000 0.000 0.265 87 R C -1.625 174.650 176.300 -0.043 0.000 1.070 87 R CA -0.642 55.437 56.100 -0.037 0.000 0.909 87 R CB 2.619 32.899 30.300 -0.034 0.000 1.243 87 R HN -0.187 nan 8.270 nan 0.000 0.455 88 V N 3.342 123.238 119.914 -0.031 0.000 2.532 88 V HA 0.394 4.514 4.120 0.000 0.000 0.294 88 V C -0.322 175.754 176.094 -0.031 0.000 1.036 88 V CA -0.482 61.791 62.300 -0.044 0.000 0.876 88 V CB 1.813 33.594 31.823 -0.069 0.000 1.012 88 V HN 0.732 nan 8.190 nan 0.000 0.432 89 M N 6.119 125.713 119.600 -0.010 0.000 2.634 89 M HA 0.447 4.927 4.480 0.000 0.000 0.211 89 M C -0.911 175.386 176.300 -0.004 0.000 1.019 89 M CA -0.410 54.895 55.300 0.008 0.000 0.834 89 M CB 0.824 33.457 32.600 0.054 0.000 1.376 89 M HN 0.413 nan 8.290 nan 0.000 0.465 90 V N 3.369 123.249 119.914 -0.057 0.000 2.475 90 V HA 0.036 4.156 4.120 0.000 0.000 0.292 90 V C 0.158 176.261 176.094 0.014 0.000 1.003 90 V CA 0.155 62.411 62.300 -0.073 0.000 1.120 90 V CB 0.170 31.887 31.823 -0.177 0.000 0.937 90 V HN 0.499 nan 8.190 nan 0.000 0.476 91 V N 5.275 125.242 119.914 0.088 0.000 2.715 91 V HA 0.400 4.520 4.120 0.000 0.000 0.310 91 V C 0.197 176.441 176.094 0.249 0.000 1.054 91 V CA -1.155 61.229 62.300 0.141 0.000 0.928 91 V CB 2.080 33.974 31.823 0.119 0.000 1.007 91 V HN 0.880 nan 8.190 nan 0.000 0.437 92 K N 1.614 122.137 120.400 0.206 0.000 2.326 92 K HA 0.320 4.640 4.320 0.000 0.000 0.275 92 K C -0.060 176.517 176.600 -0.038 0.000 1.018 92 K CA 0.002 56.301 56.287 0.021 0.000 0.962 92 K CB 0.719 33.206 32.500 -0.021 0.000 0.953 92 K HN 0.714 nan 8.250 nan 0.000 0.475 93 S N 2.541 118.154 115.700 -0.144 0.000 2.525 93 S HA 0.215 4.685 4.470 0.000 0.000 0.278 93 S C -1.231 173.347 174.600 -0.036 0.000 1.234 93 S CA -0.770 57.406 58.200 -0.041 0.000 1.058 93 S CB 1.045 64.225 63.200 -0.034 0.000 0.983 93 S HN 0.570 nan 8.310 nan 0.000 0.495 94 Q N 1.644 121.454 119.800 0.017 0.000 2.421 94 Q HA 0.492 4.832 4.340 0.000 0.000 0.280 94 Q C -1.333 174.694 176.000 0.046 0.000 1.085 94 Q CA -1.050 54.764 55.803 0.018 0.000 0.807 94 Q CB 1.555 30.302 28.738 0.013 0.000 1.405 94 Q HN 0.471 nan 8.270 nan 0.000 0.419 95 E N 2.199 122.427 120.200 0.047 0.000 2.376 95 E HA 0.123 4.473 4.350 0.000 0.000 0.266 95 E C -1.855 174.801 176.600 0.094 0.000 1.009 95 E CA -1.191 55.247 56.400 0.062 0.000 0.902 95 E CB 0.093 29.826 29.700 0.054 0.000 0.972 95 E HN 0.388 nan 8.360 nan 0.000 0.439 96 P HA 0.010 nan 4.420 nan 0.000 0.278 96 P C -1.014 176.412 177.300 0.209 0.000 1.268 96 P CA 0.213 63.386 63.100 0.122 0.000 0.813 96 P CB 0.313 32.057 31.700 0.074 0.000 1.180 97 F N -0.434 119.517 119.950 0.003 0.000 2.922 97 F HA 0.307 4.834 4.527 0.000 0.000 0.341 97 F C -1.942 173.858 175.800 -0.001 0.000 1.140 97 F CA -0.932 57.069 58.000 0.002 0.000 1.203 97 F CB 0.302 39.305 39.000 0.004 0.000 1.491 97 F HN 0.041 nan 8.300 nan 0.000 0.670 98 L N 3.639 124.754 121.223 -0.181 0.000 2.319 98 L HA 1.057 5.397 4.340 0.000 0.000 0.267 98 L C -0.517 176.282 176.870 -0.119 0.000 1.011 98 L CA -1.475 53.324 54.840 -0.068 0.000 0.818 98 L CB 0.731 42.759 42.059 -0.053 0.000 1.316 98 L HN 0.558 nan 8.230 nan 0.000 0.432 99 A N 0.552 123.360 122.820 -0.020 0.000 2.294 99 A HA 0.678 4.998 4.320 0.000 0.000 0.330 99 A C 0.010 177.576 177.584 -0.029 0.000 1.133 99 A CA -0.424 51.603 52.037 -0.017 0.000 0.836 99 A CB -0.271 18.746 19.000 0.029 0.000 1.190 99 A HN 0.995 nan 8.150 nan 0.000 0.492 100 N N -1.200 117.482 118.700 -0.030 0.000 2.610 100 N HA -0.075 4.665 4.740 0.000 0.000 0.271 100 N C -0.104 175.379 175.510 -0.045 0.000 1.146 100 N CA 0.406 53.437 53.050 -0.030 0.000 0.711 100 N CB -0.911 37.564 38.487 -0.020 0.000 0.883 100 N HN 1.130 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.784 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486