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 2b9m_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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 0.240 120.710 120.500 -0.049 0.000 2.758 2 R HA 0.777 5.117 4.340 -0.000 0.000 0.265 2 R C -0.777 175.348 176.300 -0.293 0.000 1.016 2 R CA -0.948 55.035 56.100 -0.195 0.000 1.040 2 R CB 2.095 32.223 30.300 -0.286 0.000 1.152 2 R HN 0.512 nan 8.270 nan 0.000 0.503 3 R N 1.143 121.391 120.500 -0.419 0.000 2.637 3 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 3 R C -1.396 174.585 176.300 -0.531 0.000 0.963 3 R CA -0.413 55.496 56.100 -0.318 0.000 0.901 3 R CB 0.967 31.188 30.300 -0.133 0.000 1.160 3 R HN 0.528 nan 8.270 nan 0.000 0.457 4 Y N 0.372 120.679 120.300 0.012 0.000 2.634 4 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 4 Y C -0.502 175.411 175.900 0.021 0.000 1.058 4 Y CA -0.953 57.161 58.100 0.023 0.000 1.081 4 Y CB 2.191 40.657 38.460 0.009 0.000 1.295 4 Y HN 0.458 nan 8.280 nan 0.000 0.487 5 E N 1.170 121.514 120.200 0.240 0.000 2.256 5 E HA 0.322 4.672 4.350 -0.000 0.000 0.243 5 E C -1.350 175.341 176.600 0.152 0.000 0.925 5 E CA -0.573 55.937 56.400 0.183 0.000 0.748 5 E CB 1.899 31.861 29.700 0.436 0.000 1.206 5 E HN 0.351 nan 8.360 nan 0.000 0.428 6 V N 3.888 123.825 119.914 0.038 0.000 2.572 6 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 6 V C -0.502 175.656 176.094 0.106 0.000 1.039 6 V CA 0.093 62.431 62.300 0.063 0.000 1.055 6 V CB 0.585 32.436 31.823 0.046 0.000 0.969 6 V HN 0.611 nan 8.190 nan 0.000 0.482 7 N N 6.947 125.734 118.700 0.146 0.000 2.623 7 N HA 0.450 5.190 4.740 -0.000 0.000 0.256 7 N C -0.981 174.619 175.510 0.149 0.000 1.045 7 N CA -0.172 52.993 53.050 0.192 0.000 0.863 7 N CB 1.517 40.145 38.487 0.236 0.000 1.182 7 N HN 0.567 nan 8.380 nan 0.000 0.523 8 I N 1.093 121.745 120.570 0.137 0.000 2.460 8 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 8 I C 0.055 176.214 176.117 0.070 0.000 0.989 8 I CA -1.039 60.320 61.300 0.098 0.000 1.173 8 I CB 1.975 40.041 38.000 0.109 0.000 1.338 8 I HN -0.089 nan 8.210 nan 0.000 0.456 9 V N 6.674 126.585 119.914 -0.006 0.000 2.448 9 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 9 V C -0.133 175.897 176.094 -0.106 0.000 1.025 9 V CA -0.521 61.690 62.300 -0.149 0.000 0.859 9 V CB 1.620 33.285 31.823 -0.262 0.000 0.988 9 V HN 0.406 nan 8.190 nan 0.000 0.431 10 L N 3.519 124.690 121.223 -0.087 0.000 2.332 10 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 10 L C 0.711 177.546 176.870 -0.058 0.000 1.016 10 L CA -0.144 54.666 54.840 -0.050 0.000 0.809 10 L CB 1.238 43.274 42.059 -0.038 0.000 1.280 10 L HN 0.675 nan 8.230 nan 0.000 0.447 11 N N 2.854 121.522 118.700 -0.053 0.000 2.447 11 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 11 N C -1.873 173.632 175.510 -0.009 0.000 1.226 11 N CA -0.906 52.119 53.050 -0.042 0.000 0.906 11 N CB 1.217 39.681 38.487 -0.039 0.000 1.060 11 N HN 0.356 nan 8.380 nan 0.000 0.468 12 P HA -0.049 nan 4.420 nan 0.000 0.225 12 P C 0.415 177.742 177.300 0.045 0.000 1.156 12 P CA 0.877 64.018 63.100 0.068 0.000 0.787 12 P CB 0.275 31.996 31.700 0.036 0.000 0.802 13 N N 0.174 118.881 118.700 0.011 0.000 2.381 13 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 13 N C 0.812 176.320 175.510 -0.005 0.000 1.025 13 N CA 0.356 53.408 53.050 0.004 0.000 0.888 13 N CB -0.216 38.269 38.487 -0.004 0.000 0.965 13 N HN 0.269 nan 8.380 nan 0.000 0.438 14 L N 2.967 124.177 121.223 -0.021 0.000 2.534 14 L HA -0.058 4.282 4.340 -0.000 0.000 0.271 14 L C 0.726 177.569 176.870 -0.045 0.000 1.178 14 L CA -0.343 54.469 54.840 -0.046 0.000 0.907 14 L CB 0.110 42.119 42.059 -0.084 0.000 1.164 14 L HN 0.170 nan 8.230 nan 0.000 0.482 15 D N 1.921 122.301 120.400 -0.034 0.000 2.233 15 D HA -0.043 4.597 4.640 -0.000 0.000 0.281 15 D C 0.865 177.141 176.300 -0.040 0.000 1.175 15 D CA -0.351 53.635 54.000 -0.023 0.000 1.034 15 D CB 0.216 41.009 40.800 -0.012 0.000 1.133 15 D HN 0.399 nan 8.370 nan 0.000 0.519 16 Q N -0.343 119.442 119.800 -0.025 0.000 2.089 16 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 16 Q C 1.936 177.916 176.000 -0.033 0.000 0.963 16 Q CA 2.113 57.899 55.803 -0.027 0.000 0.834 16 Q CB -0.596 28.137 28.738 -0.008 0.000 0.906 16 Q HN 0.489 nan 8.270 nan 0.000 0.452 17 S N -0.754 114.931 115.700 -0.025 0.000 2.547 17 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 17 S C 1.505 176.085 174.600 -0.032 0.000 0.980 17 S CA 0.909 59.095 58.200 -0.024 0.000 0.941 17 S CB -0.112 63.078 63.200 -0.017 0.000 0.763 17 S HN 0.496 nan 8.310 nan 0.000 0.532 18 Q N -0.296 119.478 119.800 -0.044 0.000 2.392 18 Q HA 0.388 4.728 4.340 -0.000 0.000 0.219 18 Q C 1.915 177.865 176.000 -0.083 0.000 0.895 18 Q CA 0.170 55.940 55.803 -0.055 0.000 0.929 18 Q CB -0.016 28.691 28.738 -0.052 0.000 1.077 18 Q HN 0.542 nan 8.270 nan 0.000 0.532 19 L N 0.236 121.397 121.223 -0.103 0.000 2.179 19 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 19 L C 2.071 178.883 176.870 -0.097 0.000 1.096 19 L CA 1.008 55.756 54.840 -0.153 0.000 0.779 19 L CB -0.048 41.902 42.059 -0.182 0.000 0.922 19 L HN 0.149 nan 8.230 nan 0.000 0.443 20 A N -0.598 122.187 122.820 -0.059 0.000 1.935 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 20 A C 2.053 179.618 177.584 -0.032 0.000 1.178 20 A CA 1.254 53.269 52.037 -0.035 0.000 0.640 20 A CB -0.561 18.426 19.000 -0.023 0.000 0.825 20 A HN 0.435 nan 8.150 nan 0.000 0.447 21 L N -0.228 120.973 121.223 -0.035 0.000 2.023 21 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 21 L C 2.070 178.922 176.870 -0.031 0.000 1.073 21 L CA 2.184 57.006 54.840 -0.029 0.000 0.745 21 L CB -0.531 41.511 42.059 -0.027 0.000 0.900 21 L HN 0.351 nan 8.230 nan 0.000 0.435 22 E N -0.133 120.043 120.200 -0.041 0.000 2.152 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 22 E C 2.125 178.708 176.600 -0.029 0.000 0.983 22 E CA 0.960 57.337 56.400 -0.037 0.000 0.818 22 E CB 0.034 29.703 29.700 -0.051 0.000 0.758 22 E HN 0.559 nan 8.360 nan 0.000 0.467 23 K N 0.626 121.007 120.400 -0.032 0.000 2.167 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 23 K C 2.029 178.623 176.600 -0.011 0.000 1.052 23 K CA 1.130 57.414 56.287 -0.006 0.000 0.956 23 K CB 0.119 32.618 32.500 -0.001 0.000 0.735 23 K HN 0.050 nan 8.250 nan 0.000 0.451 24 E N 0.882 121.070 120.200 -0.019 0.000 2.285 24 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 24 E C 1.562 178.147 176.600 -0.026 0.000 0.997 24 E CA 0.894 57.280 56.400 -0.023 0.000 0.845 24 E CB -0.272 29.417 29.700 -0.018 0.000 0.782 24 E HN 0.220 nan 8.360 nan 0.000 0.491 25 I N 0.579 121.136 120.570 -0.021 0.000 2.439 25 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 25 I C 2.158 178.263 176.117 -0.021 0.000 1.139 25 I CA 0.784 62.074 61.300 -0.016 0.000 1.438 25 I CB -0.137 37.856 38.000 -0.012 0.000 1.085 25 I HN 0.150 nan 8.210 nan 0.000 0.427 26 I N 0.140 120.694 120.570 -0.027 0.000 2.142 26 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 26 I C 2.636 178.694 176.117 -0.099 0.000 1.078 26 I CA 1.278 62.551 61.300 -0.045 0.000 1.343 26 I CB -0.418 37.575 38.000 -0.012 0.000 1.046 26 I HN 0.269 nan 8.210 nan 0.000 0.405 27 Q N 0.480 120.213 119.800 -0.112 0.000 2.084 27 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 27 Q C 2.337 178.286 176.000 -0.085 0.000 0.978 27 Q CA 1.518 57.237 55.803 -0.141 0.000 0.844 27 Q CB -0.384 28.286 28.738 -0.113 0.000 0.898 27 Q HN 0.482 nan 8.270 nan 0.000 0.426 28 R N 0.249 120.720 120.500 -0.048 0.000 2.080 28 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 28 R C 2.288 178.590 176.300 0.004 0.000 1.137 28 R CA 1.524 57.612 56.100 -0.021 0.000 0.943 28 R CB -0.473 29.820 30.300 -0.012 0.000 0.846 28 R HN 0.266 nan 8.270 nan 0.000 0.431 29 A N 0.628 123.454 122.820 0.011 0.000 1.978 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 29 A C 2.032 179.659 177.584 0.072 0.000 1.170 29 A CA 1.262 53.339 52.037 0.067 0.000 0.636 29 A CB -0.408 18.610 19.000 0.030 0.000 0.810 29 A HN 0.141 nan 8.150 nan 0.000 0.448 30 L N -0.434 120.773 121.223 -0.028 0.000 1.988 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 30 L C 2.491 179.369 176.870 0.012 0.000 1.071 30 L CA 2.139 56.947 54.840 -0.053 0.000 0.744 30 L CB -0.648 41.319 42.059 -0.154 0.000 0.893 30 L HN 0.436 nan 8.230 nan 0.000 0.433 31 E N -0.579 119.618 120.200 -0.006 0.000 2.153 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 31 E C 1.950 178.571 176.600 0.035 0.000 0.988 31 E CA 1.200 57.603 56.400 0.006 0.000 0.811 31 E CB -0.184 29.506 29.700 -0.016 0.000 0.746 31 E HN 0.585 nan 8.360 nan 0.000 0.466 32 N N -0.359 118.375 118.700 0.058 0.000 2.104 32 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 32 N C 1.516 177.024 175.510 -0.003 0.000 1.024 32 N CA 0.975 54.040 53.050 0.025 0.000 0.853 32 N CB -0.112 38.390 38.487 0.025 0.000 1.008 32 N HN 0.160 nan 8.380 nan 0.000 0.424 33 Y N -0.210 120.073 120.300 -0.029 0.000 2.439 33 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 33 Y C 1.713 177.603 175.900 -0.017 0.000 1.130 33 Y CA 0.911 58.997 58.100 -0.022 0.000 1.254 33 Y CB 0.157 38.602 38.460 -0.025 0.000 1.000 33 Y HN 0.142 nan 8.280 nan 0.000 0.554 34 G N -0.558 108.315 108.800 0.121 0.000 2.181 34 G HA2 0.004 3.964 3.960 -0.000 0.000 0.152 34 G HA3 0.004 3.964 3.960 -0.000 0.000 0.152 34 G C -0.218 174.713 174.900 0.053 0.000 1.026 34 G CA -0.349 44.787 45.100 0.061 0.000 0.699 34 G HN 0.529 nan 8.290 nan 0.000 0.497 35 A N 0.471 123.318 122.820 0.045 0.000 2.328 35 A HA 0.792 5.112 4.320 -0.000 0.000 0.284 35 A C 0.673 178.248 177.584 -0.014 0.000 1.160 35 A CA -0.249 51.796 52.037 0.013 0.000 0.818 35 A CB 0.483 19.473 19.000 -0.015 0.000 1.087 35 A HN 0.439 nan 8.150 nan 0.000 0.504 36 R N 1.344 121.837 120.500 -0.011 0.000 2.265 36 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 36 R C -0.433 175.844 176.300 -0.039 0.000 1.006 36 R CA -0.500 55.587 56.100 -0.021 0.000 0.880 36 R CB 1.411 31.706 30.300 -0.007 0.000 1.077 36 R HN 0.655 nan 8.270 nan 0.000 0.454 37 V N 0.612 120.495 119.914 -0.052 0.000 2.461 37 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 37 V C 0.619 176.696 176.094 -0.029 0.000 1.047 37 V CA -0.221 62.041 62.300 -0.063 0.000 0.955 37 V CB 1.397 33.170 31.823 -0.084 0.000 0.988 37 V HN 0.844 nan 8.190 nan 0.000 0.471 38 E N 3.503 123.686 120.200 -0.029 0.000 2.152 38 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 38 E C 0.076 176.692 176.600 0.025 0.000 0.934 38 E CA 0.453 56.853 56.400 -0.000 0.000 0.869 38 E CB 0.531 30.233 29.700 0.004 0.000 0.842 38 E HN 0.904 nan 8.360 nan 0.000 0.472 39 K N 0.544 120.951 120.400 0.011 0.000 2.553 39 K HA 0.461 4.781 4.320 -0.000 0.000 0.250 39 K C -1.171 175.464 176.600 0.058 0.000 0.953 39 K CA -0.581 55.757 56.287 0.084 0.000 0.800 39 K CB 2.544 35.155 32.500 0.185 0.000 1.243 39 K HN -0.078 nan 8.250 nan 0.000 0.435 40 V N 2.981 122.995 119.914 0.166 0.000 2.398 40 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 40 V C 0.118 176.375 176.094 0.272 0.000 1.026 40 V CA 0.047 62.480 62.300 0.222 0.000 0.868 40 V CB 1.411 33.421 31.823 0.310 0.000 0.982 40 V HN 1.004 nan 8.190 nan 0.000 0.443 41 E N 3.294 123.710 120.200 0.360 0.000 2.068 41 E HA 0.229 4.579 4.350 -0.000 0.000 0.201 41 E C -0.273 176.412 176.600 0.141 0.000 0.947 41 E CA 0.373 56.934 56.400 0.269 0.000 0.909 41 E CB 0.166 30.025 29.700 0.266 0.000 1.015 41 E HN 0.896 nan 8.360 nan 0.000 0.484 42 E N 0.308 120.574 120.200 0.109 0.000 6.253 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.182 42 E C -0.300 176.309 176.600 0.015 0.000 1.242 42 E CA -0.203 56.242 56.400 0.075 0.000 1.417 42 E CB -0.871 28.905 29.700 0.126 0.000 0.969 42 E HN 0.275 nan 8.360 nan 0.000 0.317 43 L N 3.188 124.396 121.223 -0.025 0.000 2.591 43 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 43 L C 1.651 178.448 176.870 -0.121 0.000 1.133 43 L CA 0.718 55.511 54.840 -0.078 0.000 0.880 43 L CB -0.337 41.646 42.059 -0.127 0.000 1.033 43 L HN 0.870 nan 8.230 nan 0.000 0.450 44 G N 0.751 109.425 108.800 -0.211 0.000 2.527 44 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 44 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 44 G C -0.225 174.414 174.900 -0.435 0.000 1.175 44 G CA -0.350 44.424 45.100 -0.543 0.000 0.962 44 G HN 0.078 nan 8.290 nan 0.000 0.560 45 L N 1.056 122.082 121.223 -0.328 0.000 2.312 45 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 45 L C 0.994 177.871 176.870 0.011 0.000 1.070 45 L CA -0.404 54.367 54.840 -0.114 0.000 0.805 45 L CB 1.255 43.270 42.059 -0.074 0.000 1.174 45 L HN 0.573 nan 8.230 nan 0.000 0.434 46 R N 2.167 122.748 120.500 0.135 0.000 2.698 46 R HA 0.401 4.741 4.340 -0.000 0.000 0.275 46 R C -1.011 175.360 176.300 0.118 0.000 1.001 46 R CA -1.149 55.007 56.100 0.093 0.000 0.896 46 R CB 2.272 32.576 30.300 0.007 0.000 1.218 46 R HN 0.493 nan 8.270 nan 0.000 0.462 47 R N 3.158 123.686 120.500 0.047 0.000 2.399 47 R HA 0.122 4.461 4.340 -0.000 0.000 0.324 47 R C -0.039 176.284 176.300 0.039 0.000 1.030 47 R CA 0.006 56.126 56.100 0.033 0.000 0.984 47 R CB -0.339 29.968 30.300 0.013 0.000 0.961 47 R HN 0.368 nan 8.270 nan 0.000 0.433 48 L N 1.744 122.987 121.223 0.034 0.000 2.416 48 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 48 L C 1.725 178.576 176.870 -0.031 0.000 1.161 48 L CA -0.227 54.605 54.840 -0.014 0.000 0.845 48 L CB 0.464 42.446 42.059 -0.129 0.000 1.119 48 L HN 0.567 nan 8.230 nan 0.000 0.464 49 A N 3.427 126.261 122.820 0.022 0.000 1.972 49 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 49 A C 0.591 178.280 177.584 0.176 0.000 1.169 49 A CA 1.191 53.297 52.037 0.115 0.000 0.635 49 A CB -0.463 18.647 19.000 0.184 0.000 0.810 49 A HN 0.740 nan 8.150 nan 0.000 0.446 50 Y N -2.110 118.210 120.300 0.034 0.000 2.361 50 Y HA 0.652 5.202 4.550 -0.000 0.000 0.337 50 Y C -3.059 172.859 175.900 0.030 0.000 0.965 50 Y CA -4.638 53.479 58.100 0.027 0.000 1.091 50 Y CB 0.372 38.847 38.460 0.024 0.000 1.182 50 Y HN -0.099 nan 8.280 nan 0.000 0.450 51 P HA 0.109 nan 4.420 nan 0.000 0.259 51 P C -0.440 176.817 177.300 -0.072 0.000 1.211 51 P CA 0.675 63.746 63.100 -0.048 0.000 0.810 51 P CB 0.490 32.197 31.700 0.010 0.000 0.815 52 I N 2.359 122.827 120.570 -0.170 0.000 2.365 52 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 52 I C 0.942 177.017 176.117 -0.070 0.000 1.004 52 I CA -0.510 60.711 61.300 -0.130 0.000 1.311 52 I CB 0.870 38.742 38.000 -0.214 0.000 1.401 52 I HN 0.426 nan 8.210 nan 0.000 0.491 53 A N 4.966 127.769 122.820 -0.029 0.000 2.791 53 A HA -0.274 4.046 4.320 -0.000 0.000 0.292 53 A C 1.017 178.590 177.584 -0.018 0.000 1.487 53 A CA 1.009 53.033 52.037 -0.021 0.000 0.760 53 A CB -1.796 17.184 19.000 -0.033 0.000 1.031 53 A HN 0.887 nan 8.150 nan 0.000 0.503 54 K N -1.617 118.777 120.400 -0.010 0.000 3.193 54 K HA -0.189 4.131 4.320 -0.000 0.000 0.294 54 K C -0.664 175.929 176.600 -0.013 0.000 1.185 54 K CA 1.809 58.093 56.287 -0.005 0.000 0.866 54 K CB -1.242 31.257 32.500 -0.001 0.000 1.227 54 K HN 0.883 nan 8.250 nan 0.000 0.467 55 D N -0.743 119.641 120.400 -0.028 0.000 2.505 55 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 55 D C -1.732 174.543 176.300 -0.042 0.000 1.082 55 D CA -1.753 52.228 54.000 -0.031 0.000 0.839 55 D CB 1.651 42.428 40.800 -0.039 0.000 1.317 55 D HN -0.149 nan 8.370 nan 0.000 0.497 56 P HA -0.025 nan 4.420 nan 0.000 0.240 56 P C -0.235 177.052 177.300 -0.023 0.000 1.190 56 P CA 0.704 63.788 63.100 -0.026 0.000 0.781 56 P CB 0.780 32.476 31.700 -0.007 0.000 0.931 57 Q N -0.677 119.111 119.800 -0.021 0.000 2.495 57 Q HA 0.802 5.142 4.340 -0.000 0.000 0.283 57 Q C -0.119 175.853 176.000 -0.046 0.000 1.097 57 Q CA -0.866 54.933 55.803 -0.006 0.000 0.836 57 Q CB 1.313 30.057 28.738 0.010 0.000 1.426 57 Q HN -0.021 nan 8.270 nan 0.000 0.459 58 G N -0.656 108.108 108.800 -0.061 0.000 2.655 58 G HA2 0.354 4.314 3.960 -0.000 0.000 0.296 58 G HA3 0.354 4.314 3.960 -0.000 0.000 0.296 58 G C -2.239 172.500 174.900 -0.269 0.000 1.485 58 G CA -0.732 44.243 45.100 -0.207 0.000 0.869 58 G HN 0.407 nan 8.290 nan 0.000 0.540 59 Y N 0.835 120.957 120.300 -0.296 0.000 2.359 59 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 59 Y C -0.328 175.379 175.900 -0.321 0.000 1.058 59 Y CA 0.057 58.048 58.100 -0.182 0.000 1.244 59 Y CB 0.617 39.024 38.460 -0.087 0.000 1.187 59 Y HN 0.335 nan 8.280 nan 0.000 0.510 60 F N 6.067 126.000 119.950 -0.028 0.000 2.436 60 F HA 0.554 5.081 4.527 -0.000 0.000 0.340 60 F C -0.748 175.084 175.800 0.054 0.000 1.113 60 F CA -0.649 57.360 58.000 0.015 0.000 1.022 60 F CB 1.070 40.038 39.000 -0.053 0.000 1.128 60 F HN 0.185 nan 8.300 nan 0.000 0.466 61 L N 2.667 124.025 121.223 0.225 0.000 2.408 61 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 61 L C -1.547 175.289 176.870 -0.056 0.000 0.986 61 L CA -0.731 54.127 54.840 0.031 0.000 0.820 61 L CB 2.359 44.424 42.059 0.010 0.000 1.303 61 L HN 0.732 nan 8.230 nan 0.000 0.411 62 W N 3.669 124.672 121.300 -0.494 0.000 2.998 62 W HA 0.631 5.291 4.660 -0.000 0.000 0.335 62 W C -2.025 174.132 176.519 -0.603 0.000 1.110 62 W CA -0.612 56.496 57.345 -0.394 0.000 1.230 62 W CB 1.330 30.700 29.460 -0.151 0.000 1.405 62 W HN 0.237 nan 8.180 nan 0.000 0.493 63 Y N 3.891 123.606 120.300 -0.975 0.000 2.354 63 Y HA 0.223 4.773 4.550 -0.000 0.000 0.330 63 Y C -0.083 175.084 175.900 -1.221 0.000 1.011 63 Y CA -1.201 56.295 58.100 -1.007 0.000 1.099 63 Y CB 1.893 40.107 38.460 -0.411 0.000 1.179 63 Y HN 0.460 nan 8.280 nan 0.000 0.442 64 Q N 4.167 123.284 119.800 -1.138 0.000 2.324 64 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 64 Q C -1.112 174.772 176.000 -0.194 0.000 1.080 64 Q CA -0.403 55.119 55.803 -0.469 0.000 0.907 64 Q CB 0.436 29.075 28.738 -0.164 0.000 1.274 64 Q HN 0.656 nan 8.270 nan 0.000 0.434 65 V N 1.107 120.962 119.914 -0.100 0.000 3.007 65 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 65 V C -1.177 174.935 176.094 0.029 0.000 1.120 65 V CA -1.137 61.140 62.300 -0.038 0.000 0.980 65 V CB 1.928 33.721 31.823 -0.050 0.000 1.033 65 V HN 0.846 nan 8.190 nan 0.000 0.429 66 E N 4.038 124.255 120.200 0.028 0.000 2.238 66 E HA 0.873 5.223 4.350 -0.000 0.000 0.267 66 E C -0.760 175.889 176.600 0.082 0.000 0.887 66 E CA -1.074 55.358 56.400 0.053 0.000 0.769 66 E CB 2.393 32.095 29.700 0.004 0.000 1.187 66 E HN 0.961 nan 8.360 nan 0.000 0.416 67 M N -0.823 118.864 119.600 0.144 0.000 2.603 67 M HA 0.452 4.932 4.480 -0.000 0.000 0.275 67 M C -2.798 173.596 176.300 0.157 0.000 1.226 67 M CA -2.382 52.995 55.300 0.130 0.000 0.870 67 M CB 1.931 34.594 32.600 0.105 0.000 1.716 67 M HN 0.054 nan 8.290 nan 0.000 0.482 68 P HA 0.117 nan 4.420 nan 0.000 0.252 68 P C -0.526 176.845 177.300 0.119 0.000 1.635 68 P CA 0.739 63.899 63.100 0.100 0.000 1.206 68 P CB -0.228 31.517 31.700 0.075 0.000 1.911 69 E N 0.823 121.126 120.200 0.172 0.000 3.865 69 E HA -0.368 3.982 4.350 -0.000 0.000 0.284 69 E C 1.395 178.071 176.600 0.126 0.000 1.315 69 E CA 2.256 58.765 56.400 0.181 0.000 1.960 69 E CB -1.546 28.220 29.700 0.110 0.000 1.748 69 E HN 0.546 nan 8.360 nan 0.000 0.299 70 D N 1.223 121.671 120.400 0.079 0.000 2.144 70 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 70 D C 1.142 177.459 176.300 0.027 0.000 0.978 70 D CA 1.362 55.391 54.000 0.049 0.000 0.833 70 D CB -0.378 40.448 40.800 0.044 0.000 0.961 70 D HN 0.264 nan 8.370 nan 0.000 0.470 71 R N 0.807 121.335 120.500 0.046 0.000 3.298 71 R HA 0.178 4.518 4.340 -0.000 0.000 0.249 71 R C 1.335 177.607 176.300 -0.046 0.000 1.563 71 R CA -0.214 55.920 56.100 0.058 0.000 1.378 71 R CB 0.195 30.600 30.300 0.175 0.000 1.250 71 R HN 0.133 nan 8.270 nan 0.000 0.580 72 V N 0.733 120.575 119.914 -0.121 0.000 2.379 72 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 72 V C 1.765 177.732 176.094 -0.213 0.000 1.044 72 V CA 1.581 63.725 62.300 -0.261 0.000 1.036 72 V CB -0.235 31.351 31.823 -0.396 0.000 0.664 72 V HN 0.449 nan 8.190 nan 0.000 0.453 73 N N 0.293 118.916 118.700 -0.128 0.000 2.080 73 N HA -0.148 4.591 4.740 -0.000 0.000 0.189 73 N C 1.621 177.084 175.510 -0.078 0.000 1.036 73 N CA 1.566 54.561 53.050 -0.090 0.000 0.846 73 N CB -0.543 37.916 38.487 -0.047 0.000 1.015 73 N HN 0.381 nan 8.380 nan 0.000 0.423 74 D N 1.069 121.452 120.400 -0.028 0.000 2.149 74 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 74 D C 1.909 178.150 176.300 -0.099 0.000 0.990 74 D CA 0.283 54.315 54.000 0.052 0.000 0.839 74 D CB -0.168 40.771 40.800 0.232 0.000 0.948 74 D HN 0.112 nan 8.370 nan 0.000 0.460 75 L N 0.309 121.250 121.223 -0.470 0.000 2.072 75 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 75 L C 2.029 178.651 176.870 -0.413 0.000 1.079 75 L CA 1.549 55.834 54.840 -0.925 0.000 0.752 75 L CB -0.879 40.583 42.059 -0.995 0.000 0.906 75 L HN -0.036 nan 8.230 nan 0.000 0.436 76 A N 0.159 122.822 122.820 -0.262 0.000 1.933 76 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 76 A C 2.338 179.862 177.584 -0.101 0.000 1.175 76 A CA 1.515 53.458 52.037 -0.156 0.000 0.628 76 A CB -0.534 18.390 19.000 -0.126 0.000 0.814 76 A HN 0.459 nan 8.150 nan 0.000 0.444 77 R N -1.059 119.391 120.500 -0.083 0.000 2.115 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 77 R C 2.066 178.352 176.300 -0.022 0.000 1.111 77 R CA 1.316 57.395 56.100 -0.035 0.000 0.976 77 R CB -0.122 30.173 30.300 -0.008 0.000 0.870 77 R HN 0.572 nan 8.270 nan 0.000 0.445 78 E N 0.709 120.886 120.200 -0.039 0.000 2.268 78 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 78 E C 1.525 178.114 176.600 -0.018 0.000 0.995 78 E CA 0.918 57.321 56.400 0.005 0.000 0.836 78 E CB 0.022 29.753 29.700 0.050 0.000 0.763 78 E HN 0.300 nan 8.360 nan 0.000 0.491 79 L N -0.839 120.354 121.223 -0.049 0.000 2.127 79 L HA 0.095 4.435 4.340 -0.000 0.000 0.203 79 L C 2.431 179.292 176.870 -0.015 0.000 1.080 79 L CA 0.712 55.534 54.840 -0.030 0.000 0.768 79 L CB -0.337 41.700 42.059 -0.036 0.000 0.924 79 L HN -0.062 nan 8.230 nan 0.000 0.444 80 R N 0.564 121.053 120.500 -0.018 0.000 2.127 80 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 80 R C 2.241 178.538 176.300 -0.005 0.000 1.134 80 R CA 1.269 57.363 56.100 -0.009 0.000 0.975 80 R CB -0.580 29.714 30.300 -0.010 0.000 0.865 80 R HN 0.290 nan 8.270 nan 0.000 0.447 81 I N 0.730 121.299 120.570 -0.002 0.000 2.068 81 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 81 I C 0.998 177.114 176.117 -0.001 0.000 1.046 81 I CA 1.176 62.477 61.300 0.002 0.000 1.306 81 I CB -0.269 37.736 38.000 0.008 0.000 1.023 81 I HN 0.036 nan 8.210 nan 0.000 0.399 82 R N 2.552 123.050 120.500 -0.003 0.000 2.446 82 R HA -0.064 4.276 4.340 -0.000 0.000 0.325 82 R C 0.822 177.116 176.300 -0.010 0.000 0.997 82 R CA 0.258 56.354 56.100 -0.007 0.000 1.010 82 R CB -0.030 30.264 30.300 -0.009 0.000 0.946 82 R HN 0.426 nan 8.270 nan 0.000 0.422 83 D N 2.798 123.192 120.400 -0.010 0.000 2.170 83 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 83 D C 0.741 177.031 176.300 -0.016 0.000 1.004 83 D CA 1.417 55.410 54.000 -0.011 0.000 0.860 83 D CB -0.104 40.690 40.800 -0.010 0.000 0.931 83 D HN 0.360 nan 8.370 nan 0.000 0.448 84 N N 0.098 118.786 118.700 -0.021 0.000 2.364 84 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 84 N C 0.081 175.573 175.510 -0.031 0.000 1.022 84 N CA 0.320 53.353 53.050 -0.029 0.000 0.883 84 N CB 0.029 38.495 38.487 -0.035 0.000 0.965 84 N HN 0.168 nan 8.380 nan 0.000 0.438 85 V N 4.078 123.978 119.914 -0.023 0.000 2.377 85 V HA 0.009 4.129 4.120 -0.000 0.000 0.254 85 V C 1.555 177.636 176.094 -0.022 0.000 1.060 85 V CA 0.021 62.310 62.300 -0.019 0.000 1.068 85 V CB 0.232 32.050 31.823 -0.008 0.000 1.113 85 V HN 0.169 nan 8.190 nan 0.000 0.484 86 R N 3.494 123.971 120.500 -0.038 0.000 2.062 86 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 86 R C 0.630 176.917 176.300 -0.022 0.000 1.136 86 R CA 0.911 56.986 56.100 -0.041 0.000 0.948 86 R CB -0.002 30.249 30.300 -0.080 0.000 0.845 86 R HN 0.440 nan 8.270 nan 0.000 0.430 87 R N 0.547 121.036 120.500 -0.019 0.000 2.750 87 R HA 0.484 4.824 4.340 -0.000 0.000 0.281 87 R C -1.056 175.258 176.300 0.023 0.000 0.972 87 R CA -0.830 55.278 56.100 0.013 0.000 0.912 87 R CB 2.588 32.906 30.300 0.031 0.000 1.187 87 R HN -0.127 nan 8.270 nan 0.000 0.464 88 V N 3.597 123.528 119.914 0.028 0.000 2.443 88 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 88 V C -0.711 175.404 176.094 0.035 0.000 1.021 88 V CA -0.745 61.571 62.300 0.026 0.000 0.848 88 V CB 1.611 33.435 31.823 0.002 0.000 0.998 88 V HN 0.712 nan 8.190 nan 0.000 0.424 89 M N 7.151 126.782 119.600 0.051 0.000 2.213 89 M HA 0.686 5.166 4.480 -0.000 0.000 0.286 89 M C -1.914 174.421 176.300 0.059 0.000 1.008 89 M CA -0.388 54.947 55.300 0.059 0.000 0.937 89 M CB 1.820 34.473 32.600 0.089 0.000 1.600 89 M HN 0.405 nan 8.290 nan 0.000 0.450 90 V N 6.385 126.316 119.914 0.028 0.000 2.417 90 V HA 0.893 5.013 4.120 -0.000 0.000 0.291 90 V C -1.597 174.538 176.094 0.068 0.000 1.024 90 V CA -0.396 61.913 62.300 0.016 0.000 0.861 90 V CB 1.818 33.580 31.823 -0.102 0.000 0.985 90 V HN 0.758 nan 8.190 nan 0.000 0.436 91 V N 7.066 127.068 119.914 0.146 0.000 2.487 91 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 91 V C 0.097 176.364 176.094 0.289 0.000 1.028 91 V CA -1.111 61.300 62.300 0.185 0.000 0.860 91 V CB 1.733 33.660 31.823 0.172 0.000 0.991 91 V HN 0.908 nan 8.190 nan 0.000 0.427 92 K N 2.206 122.786 120.400 0.299 0.000 2.491 92 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 92 K C 0.458 177.118 176.600 0.100 0.000 1.026 92 K CA 0.200 56.621 56.287 0.224 0.000 1.070 92 K CB 0.255 32.834 32.500 0.130 0.000 0.887 92 K HN 0.638 nan 8.250 nan 0.000 0.481 93 S N 3.452 119.156 115.700 0.007 0.000 2.686 93 S HA 0.015 4.485 4.470 -0.000 0.000 0.324 93 S C -0.263 174.349 174.600 0.021 0.000 1.172 93 S CA -0.275 57.949 58.200 0.039 0.000 1.127 93 S CB 0.070 63.279 63.200 0.015 0.000 1.338 93 S HN 0.350 nan 8.310 nan 0.000 0.547 94 Q N 1.981 121.811 119.800 0.050 0.000 2.214 94 Q HA 0.389 4.729 4.340 -0.000 0.000 0.251 94 Q C 0.534 176.568 176.000 0.058 0.000 0.936 94 Q CA -0.768 55.060 55.803 0.042 0.000 0.894 94 Q CB 1.075 29.838 28.738 0.041 0.000 1.252 94 Q HN 0.636 nan 8.270 nan 0.000 0.448 95 E N 1.215 121.446 120.200 0.052 0.000 4.416 95 E HA 0.412 4.762 4.350 -0.000 0.000 0.416 95 E C -1.917 174.722 176.600 0.065 0.000 1.099 95 E CA -0.990 55.444 56.400 0.056 0.000 2.560 95 E CB -0.927 28.800 29.700 0.046 0.000 1.873 95 E HN 0.370 nan 8.360 nan 0.000 0.726 96 P HA 0.353 nan 4.420 nan 0.000 0.285 96 P C -1.607 175.781 177.300 0.146 0.000 1.280 96 P CA -0.639 62.506 63.100 0.076 0.000 0.862 96 P CB 0.615 32.332 31.700 0.027 0.000 1.153 97 F N 0.446 120.393 119.950 -0.005 0.000 2.551 97 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 97 F C -1.531 174.264 175.800 -0.008 0.000 1.089 97 F CA -1.191 56.806 58.000 -0.005 0.000 0.915 97 F CB 1.497 40.495 39.000 -0.003 0.000 1.186 97 F HN 0.148 nan 8.300 nan 0.000 0.456 98 L N 5.674 126.298 121.223 -0.998 0.000 2.257 98 L HA 0.748 5.088 4.340 -0.000 0.000 0.290 98 L C -0.641 175.547 176.870 -1.136 0.000 1.044 98 L CA -0.444 53.926 54.840 -0.783 0.000 0.810 98 L CB 0.810 42.612 42.059 -0.429 0.000 1.193 98 L HN 0.881 nan 8.230 nan 0.000 0.425 99 A N 4.127 126.598 122.820 -0.582 0.000 2.330 99 A HA 0.388 4.708 4.320 -0.000 0.000 0.327 99 A C 0.020 177.526 177.584 -0.132 0.000 1.155 99 A CA -0.550 51.337 52.037 -0.249 0.000 0.803 99 A CB 0.812 19.844 19.000 0.055 0.000 1.208 99 A HN 0.836 nan 8.150 nan 0.000 0.477 100 N N 0.120 118.774 118.700 -0.078 0.000 2.525 100 N HA -0.142 4.598 4.740 -0.000 0.000 0.283 100 N C 0.209 175.674 175.510 -0.075 0.000 1.259 100 N CA 0.624 53.641 53.050 -0.055 0.000 0.689 100 N CB -0.586 37.882 38.487 -0.031 0.000 0.899 100 N HN 1.288 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.771 122.820 -0.081 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 101 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486