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 3d5a_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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 0.720 121.197 120.500 -0.038 0.000 2.817 2 R HA 0.230 4.570 4.340 0.000 0.000 0.264 2 R C 0.588 176.663 176.300 -0.375 0.000 1.009 2 R CA 0.178 56.147 56.100 -0.218 0.000 1.133 2 R CB 0.951 31.071 30.300 -0.301 0.000 1.013 2 R HN 0.388 nan 8.270 nan 0.000 0.453 3 R N 1.860 122.095 120.500 -0.443 0.000 2.312 3 R HA 0.234 4.574 4.340 0.000 0.000 0.311 3 R C -1.207 174.781 176.300 -0.520 0.000 1.004 3 R CA -0.247 55.656 56.100 -0.329 0.000 0.902 3 R CB 0.611 30.824 30.300 -0.146 0.000 1.073 3 R HN 0.473 nan 8.270 nan 0.000 0.457 4 Y N 0.993 121.301 120.300 0.013 0.000 2.602 4 Y HA 0.322 4.872 4.550 0.000 0.000 0.342 4 Y C -0.374 175.544 175.900 0.031 0.000 1.029 4 Y CA -0.965 57.151 58.100 0.027 0.000 1.080 4 Y CB 2.131 40.596 38.460 0.009 0.000 1.284 4 Y HN 0.470 nan 8.280 nan 0.000 0.485 5 E N 1.279 121.641 120.200 0.271 0.000 2.141 5 E HA 0.442 4.792 4.350 0.000 0.000 0.259 5 E C -1.454 175.284 176.600 0.230 0.000 0.883 5 E CA -0.604 55.951 56.400 0.258 0.000 0.744 5 E CB 1.884 31.897 29.700 0.522 0.000 1.150 5 E HN 0.251 nan 8.360 nan 0.000 0.420 6 V N 3.616 123.588 119.914 0.097 0.000 2.461 6 V HA 0.191 4.311 4.120 0.000 0.000 0.275 6 V C -0.293 175.955 176.094 0.256 0.000 1.047 6 V CA -0.635 61.736 62.300 0.117 0.000 0.955 6 V CB 0.890 32.723 31.823 0.017 0.000 0.988 6 V HN 0.589 nan 8.190 nan 0.000 0.471 7 N N 4.935 123.784 118.700 0.247 0.000 2.442 7 N HA 0.647 5.387 4.740 0.000 0.000 0.274 7 N C -1.038 174.586 175.510 0.189 0.000 1.002 7 N CA -0.344 52.888 53.050 0.304 0.000 0.910 7 N CB 1.719 40.391 38.487 0.307 0.000 1.244 7 N HN 0.557 nan 8.380 nan 0.000 0.492 8 I N 1.640 122.328 120.570 0.196 0.000 2.410 8 I HA 0.393 4.563 4.170 0.000 0.000 0.286 8 I C -0.677 175.481 176.117 0.069 0.000 1.009 8 I CA -1.110 60.245 61.300 0.092 0.000 1.111 8 I CB 1.717 39.734 38.000 0.029 0.000 1.262 8 I HN 0.033 nan 8.210 nan 0.000 0.443 9 V N 7.137 127.030 119.914 -0.035 0.000 2.394 9 V HA 0.443 4.563 4.120 0.000 0.000 0.282 9 V C 0.004 176.031 176.094 -0.112 0.000 1.031 9 V CA -0.420 61.766 62.300 -0.191 0.000 0.881 9 V CB 1.682 33.294 31.823 -0.353 0.000 0.982 9 V HN 0.416 nan 8.190 nan 0.000 0.451 10 L N 3.186 124.366 121.223 -0.072 0.000 2.286 10 L HA 0.534 4.874 4.340 0.000 0.000 0.265 10 L C 0.358 177.209 176.870 -0.032 0.000 1.012 10 L CA -0.645 54.164 54.840 -0.051 0.000 0.818 10 L CB 1.108 43.113 42.059 -0.090 0.000 1.337 10 L HN 0.594 nan 8.230 nan 0.000 0.438 11 N N 2.437 121.115 118.700 -0.038 0.000 2.434 11 N HA 0.028 4.768 4.740 0.000 0.000 0.268 11 N C -1.858 173.669 175.510 0.027 0.000 1.256 11 N CA -1.116 51.924 53.050 -0.015 0.000 0.914 11 N CB 0.802 39.275 38.487 -0.022 0.000 1.088 11 N HN 0.300 nan 8.380 nan 0.000 0.478 12 P HA -0.142 nan 4.420 nan 0.000 0.211 12 P C -0.360 176.994 177.300 0.090 0.000 1.179 12 P CA 1.173 64.346 63.100 0.122 0.000 0.910 12 P CB -0.000 31.744 31.700 0.073 0.000 0.785 13 N N 1.267 119.997 118.700 0.049 0.000 2.543 13 N HA 0.180 4.921 4.740 0.000 0.000 0.289 13 N C -0.041 175.480 175.510 0.019 0.000 1.223 13 N CA 0.597 53.667 53.050 0.034 0.000 1.080 13 N CB -0.855 37.645 38.487 0.022 0.000 1.450 13 N HN 0.242 nan 8.380 nan 0.000 0.501 14 L N 1.358 122.592 121.223 0.019 0.000 2.611 14 L HA 0.187 4.527 4.340 0.000 0.000 0.260 14 L C -1.188 175.675 176.870 -0.010 0.000 0.924 14 L CA -1.045 53.791 54.840 -0.008 0.000 0.901 14 L CB 1.806 43.844 42.059 -0.035 0.000 1.369 14 L HN 0.253 nan 8.230 nan 0.000 0.415 15 D N 4.057 124.449 120.400 -0.013 0.000 2.443 15 D HA -0.039 4.601 4.640 0.000 0.000 0.239 15 D C 0.765 177.050 176.300 -0.026 0.000 1.136 15 D CA -0.286 53.708 54.000 -0.010 0.000 0.879 15 D CB 1.039 41.834 40.800 -0.008 0.000 1.195 15 D HN 0.571 nan 8.370 nan 0.000 0.443 16 Q N 1.863 121.655 119.800 -0.014 0.000 2.364 16 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 16 Q C 1.228 177.214 176.000 -0.023 0.000 0.977 16 Q CA 0.819 56.609 55.803 -0.022 0.000 0.885 16 Q CB -0.737 28.004 28.738 0.005 0.000 0.941 16 Q HN 0.439 nan 8.270 nan 0.000 0.464 17 S N 1.642 117.332 115.700 -0.016 0.000 2.343 17 S HA -0.127 4.343 4.470 0.000 0.000 0.219 17 S C 1.942 176.528 174.600 -0.023 0.000 1.033 17 S CA 1.359 59.550 58.200 -0.015 0.000 1.014 17 S CB -0.065 63.129 63.200 -0.010 0.000 0.915 17 S HN 0.390 nan 8.310 nan 0.000 0.435 18 Q N 0.733 120.515 119.800 -0.029 0.000 2.137 18 Q HA 0.138 4.478 4.340 0.000 0.000 0.198 18 Q C 2.299 178.267 176.000 -0.054 0.000 0.960 18 Q CA 0.504 56.285 55.803 -0.036 0.000 0.847 18 Q CB -0.728 27.990 28.738 -0.034 0.000 0.915 18 Q HN 0.475 nan 8.270 nan 0.000 0.448 19 L N 0.678 121.856 121.223 -0.074 0.000 2.043 19 L HA -0.242 4.098 4.340 0.000 0.000 0.212 19 L C 2.229 179.044 176.870 -0.092 0.000 1.075 19 L CA 1.629 56.396 54.840 -0.122 0.000 0.752 19 L CB -0.378 41.577 42.059 -0.174 0.000 0.891 19 L HN 0.183 nan 8.230 nan 0.000 0.432 20 A N -0.337 122.450 122.820 -0.056 0.000 1.908 20 A HA -0.209 4.111 4.320 0.000 0.000 0.218 20 A C 2.120 179.689 177.584 -0.025 0.000 1.181 20 A CA 1.649 53.669 52.037 -0.030 0.000 0.627 20 A CB -0.724 18.267 19.000 -0.015 0.000 0.818 20 A HN 0.430 nan 8.150 nan 0.000 0.445 21 L N -0.000 121.205 121.223 -0.029 0.000 2.017 21 L HA -0.157 4.183 4.340 0.000 0.000 0.208 21 L C 2.569 179.421 176.870 -0.031 0.000 1.073 21 L CA 1.844 56.669 54.840 -0.025 0.000 0.745 21 L CB -1.565 40.479 42.059 -0.025 0.000 0.894 21 L HN 0.461 nan 8.230 nan 0.000 0.432 22 E N 0.162 120.335 120.200 -0.045 0.000 2.118 22 E HA -0.210 4.140 4.350 0.000 0.000 0.195 22 E C 2.087 178.660 176.600 -0.044 0.000 0.992 22 E CA 0.905 57.273 56.400 -0.053 0.000 0.804 22 E CB -0.101 29.553 29.700 -0.077 0.000 0.741 22 E HN 0.524 nan 8.360 nan 0.000 0.458 23 K N 0.754 121.136 120.400 -0.031 0.000 2.001 23 K HA -0.148 4.173 4.320 0.000 0.000 0.208 23 K C 2.240 178.849 176.600 0.015 0.000 1.048 23 K CA 1.109 57.403 56.287 0.012 0.000 0.932 23 K CB -0.184 32.336 32.500 0.033 0.000 0.715 23 K HN 0.113 nan 8.250 nan 0.000 0.437 24 E N 0.761 120.965 120.200 0.007 0.000 2.204 24 E HA -0.176 4.174 4.350 0.000 0.000 0.195 24 E C 1.938 178.532 176.600 -0.010 0.000 0.990 24 E CA 0.549 56.952 56.400 0.005 0.000 0.821 24 E CB 0.180 29.881 29.700 0.001 0.000 0.750 24 E HN 0.136 nan 8.360 nan 0.000 0.477 25 I N 1.080 121.637 120.570 -0.021 0.000 2.142 25 I HA -0.285 3.885 4.170 0.000 0.000 0.240 25 I C 2.356 178.447 176.117 -0.042 0.000 1.078 25 I CA 1.229 62.511 61.300 -0.030 0.000 1.343 25 I CB -0.892 37.087 38.000 -0.035 0.000 1.046 25 I HN 0.262 nan 8.210 nan 0.000 0.405 26 I N 0.375 120.908 120.570 -0.062 0.000 2.163 26 I HA -0.339 3.831 4.170 0.000 0.000 0.243 26 I C 2.737 178.790 176.117 -0.107 0.000 1.085 26 I CA 1.253 62.479 61.300 -0.123 0.000 1.347 26 I CB -0.452 37.429 38.000 -0.197 0.000 1.044 26 I HN 0.327 nan 8.210 nan 0.000 0.408 27 Q N 0.812 120.589 119.800 -0.038 0.000 2.002 27 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 27 Q C 2.311 178.309 176.000 -0.002 0.000 0.988 27 Q CA 1.708 57.516 55.803 0.009 0.000 0.843 27 Q CB -0.639 28.128 28.738 0.048 0.000 0.908 27 Q HN 0.523 nan 8.270 nan 0.000 0.420 28 R N 0.484 120.980 120.500 -0.008 0.000 2.139 28 R HA -0.142 4.198 4.340 0.000 0.000 0.243 28 R C 2.290 178.581 176.300 -0.015 0.000 1.145 28 R CA 1.104 57.196 56.100 -0.014 0.000 0.976 28 R CB -0.477 29.810 30.300 -0.020 0.000 0.866 28 R HN 0.279 nan 8.270 nan 0.000 0.449 29 A N 1.675 124.490 122.820 -0.009 0.000 1.834 29 A HA -0.175 4.145 4.320 0.000 0.000 0.216 29 A C 2.202 179.841 177.584 0.091 0.000 1.203 29 A CA 1.392 53.448 52.037 0.031 0.000 0.621 29 A CB -0.832 18.177 19.000 0.016 0.000 0.841 29 A HN 0.198 nan 8.150 nan 0.000 0.446 30 L N -0.408 120.844 121.223 0.049 0.000 2.051 30 L HA -0.299 4.041 4.340 0.000 0.000 0.214 30 L C 2.680 179.600 176.870 0.084 0.000 1.076 30 L CA 2.222 57.103 54.840 0.068 0.000 0.758 30 L CB -0.967 41.097 42.059 0.009 0.000 0.890 30 L HN 0.707 nan 8.230 nan 0.000 0.433 31 E N 1.219 121.442 120.200 0.039 0.000 2.085 31 E HA -0.261 4.089 4.350 0.000 0.000 0.194 31 E C 1.738 178.333 176.600 -0.009 0.000 0.994 31 E CA 1.782 58.194 56.400 0.019 0.000 0.801 31 E CB -0.191 29.512 29.700 0.004 0.000 0.743 31 E HN 0.637 nan 8.360 nan 0.000 0.453 32 N N -1.486 117.183 118.700 -0.052 0.000 2.520 32 N HA -0.107 4.633 4.740 0.000 0.000 0.185 32 N C 0.888 176.210 175.510 -0.312 0.000 1.068 32 N CA 0.690 53.627 53.050 -0.188 0.000 0.911 32 N CB 0.087 38.414 38.487 -0.266 0.000 0.961 32 N HN 0.283 nan 8.380 nan 0.000 0.446 33 Y N -1.245 119.044 120.300 -0.019 0.000 2.576 33 Y HA 0.306 4.856 4.550 0.000 0.000 0.282 33 Y C 1.590 177.486 175.900 -0.007 0.000 1.139 33 Y CA 0.270 58.360 58.100 -0.017 0.000 1.265 33 Y CB 1.022 39.466 38.460 -0.026 0.000 1.376 33 Y HN -0.022 nan 8.280 nan 0.000 0.511 34 G N -0.077 108.819 108.800 0.159 0.000 2.334 34 G HA2 0.129 4.089 3.960 0.000 0.000 0.222 34 G HA3 0.129 4.089 3.960 0.000 0.000 0.222 34 G C -0.653 174.297 174.900 0.084 0.000 1.077 34 G CA -0.335 44.821 45.100 0.094 0.000 0.861 34 G HN 0.422 nan 8.290 nan 0.000 0.508 35 A N 1.131 124.000 122.820 0.082 0.000 2.910 35 A HA 0.670 4.990 4.320 0.000 0.000 0.316 35 A C 0.829 178.444 177.584 0.051 0.000 1.493 35 A CA -0.445 51.631 52.037 0.065 0.000 1.150 35 A CB 0.004 19.034 19.000 0.050 0.000 1.159 35 A HN 0.435 nan 8.150 nan 0.000 0.526 36 R N 2.303 122.830 120.500 0.044 0.000 2.446 36 R HA 0.167 4.507 4.340 0.000 0.000 0.325 36 R C -0.647 175.667 176.300 0.023 0.000 0.997 36 R CA 0.121 56.240 56.100 0.031 0.000 1.010 36 R CB 0.074 30.388 30.300 0.024 0.000 0.946 36 R HN 0.413 nan 8.270 nan 0.000 0.422 37 V N 5.897 125.826 119.914 0.026 0.000 2.470 37 V HA 0.003 4.123 4.120 0.000 0.000 0.276 37 V C 1.139 177.218 176.094 -0.025 0.000 1.040 37 V CA 0.165 62.472 62.300 0.012 0.000 1.008 37 V CB 1.201 33.057 31.823 0.056 0.000 0.990 37 V HN 0.857 nan 8.190 nan 0.000 0.477 38 E N 3.382 123.543 120.200 -0.065 0.000 2.041 38 E HA 0.165 4.515 4.350 0.000 0.000 0.202 38 E C 0.351 176.900 176.600 -0.085 0.000 0.945 38 E CA 0.209 56.570 56.400 -0.064 0.000 0.878 38 E CB 0.289 29.951 29.700 -0.063 0.000 0.886 38 E HN 0.557 nan 8.360 nan 0.000 0.487 39 K N 0.599 120.913 120.400 -0.145 0.000 2.139 39 K HA 0.555 4.875 4.320 0.000 0.000 0.243 39 K C -1.095 175.348 176.600 -0.263 0.000 0.983 39 K CA -0.548 55.670 56.287 -0.114 0.000 0.890 39 K CB 2.433 34.959 32.500 0.043 0.000 1.090 39 K HN -0.003 nan 8.250 nan 0.000 0.445 40 V N 0.902 120.746 119.914 -0.117 0.000 3.000 40 V HA 0.302 4.422 4.120 0.000 0.000 0.300 40 V C -2.111 174.009 176.094 0.043 0.000 1.251 40 V CA -0.451 61.739 62.300 -0.183 0.000 0.972 40 V CB 2.202 33.771 31.823 -0.423 0.000 1.065 40 V HN 0.829 nan 8.190 nan 0.000 0.431 41 E N 3.864 124.156 120.200 0.152 0.000 2.302 41 E HA 0.315 4.665 4.350 0.000 0.000 0.263 41 E C -1.280 175.399 176.600 0.131 0.000 0.897 41 E CA -0.341 56.150 56.400 0.152 0.000 0.809 41 E CB 2.195 32.010 29.700 0.193 0.000 1.270 41 E HN 0.742 nan 8.360 nan 0.000 0.410 42 E N 3.756 124.011 120.200 0.093 0.000 1.941 42 E HA 0.052 4.402 4.350 0.000 0.000 0.275 42 E C 0.471 177.109 176.600 0.063 0.000 1.113 42 E CA -0.198 56.283 56.400 0.135 0.000 0.878 42 E CB 0.517 30.319 29.700 0.169 0.000 1.070 42 E HN 0.411 nan 8.360 nan 0.000 0.399 43 L N 4.686 125.939 121.223 0.051 0.000 2.376 43 L HA 0.132 4.472 4.340 0.000 0.000 0.219 43 L C 1.000 177.773 176.870 -0.162 0.000 1.133 43 L CA 1.939 56.759 54.840 -0.033 0.000 0.816 43 L CB -0.660 41.391 42.059 -0.013 0.000 0.933 43 L HN 0.805 nan 8.230 nan 0.000 0.449 44 G N -0.746 107.799 108.800 -0.426 0.000 2.528 44 G HA2 -0.305 3.655 3.960 0.000 0.000 0.262 44 G HA3 -0.305 3.655 3.960 0.000 0.000 0.262 44 G C -0.384 174.027 174.900 -0.815 0.000 1.200 44 G CA 0.018 44.514 45.100 -1.007 0.000 0.951 44 G HN 0.252 nan 8.290 nan 0.000 0.566 45 L N 1.262 122.239 121.223 -0.409 0.000 2.350 45 L HA 0.751 5.091 4.340 0.000 0.000 0.275 45 L C 1.112 177.985 176.870 0.005 0.000 1.099 45 L CA 0.280 55.053 54.840 -0.112 0.000 0.808 45 L CB 1.324 43.375 42.059 -0.014 0.000 1.149 45 L HN 0.675 nan 8.230 nan 0.000 0.442 46 R N 1.768 122.346 120.500 0.130 0.000 2.707 46 R HA 0.439 4.779 4.340 0.000 0.000 0.272 46 R C -0.963 175.402 176.300 0.109 0.000 1.011 46 R CA -1.016 55.141 56.100 0.096 0.000 0.893 46 R CB 2.187 32.498 30.300 0.018 0.000 1.233 46 R HN 0.499 nan 8.270 nan 0.000 0.464 47 R N 2.989 123.510 120.500 0.035 0.000 2.296 47 R HA 0.155 4.495 4.340 0.000 0.000 0.327 47 R C 0.045 176.349 176.300 0.006 0.000 1.137 47 R CA -0.500 55.612 56.100 0.021 0.000 1.020 47 R CB -0.029 30.272 30.300 0.002 0.000 1.110 47 R HN 0.220 nan 8.270 nan 0.000 0.499 48 L N 0.341 121.573 121.223 0.015 0.000 2.475 48 L HA 0.382 4.722 4.340 0.000 0.000 0.250 48 L C 1.421 178.243 176.870 -0.081 0.000 1.224 48 L CA 0.024 54.839 54.840 -0.042 0.000 0.821 48 L CB -0.020 41.988 42.059 -0.085 0.000 1.141 48 L HN 0.360 nan 8.230 nan 0.000 0.494 49 A N 0.222 122.980 122.820 -0.103 0.000 1.823 49 A HA 0.053 4.373 4.320 0.000 0.000 0.214 49 A C 0.683 178.273 177.584 0.009 0.000 1.225 49 A CA 1.184 53.214 52.037 -0.011 0.000 0.604 49 A CB -1.192 17.859 19.000 0.086 0.000 0.878 49 A HN 0.826 nan 8.150 nan 0.000 0.450 50 Y N 0.181 120.504 120.300 0.038 0.000 2.336 50 Y HA 0.565 5.115 4.550 0.000 0.000 0.335 50 Y C -2.614 173.307 175.900 0.035 0.000 1.046 50 Y CA -4.100 54.019 58.100 0.032 0.000 1.198 50 Y CB -0.354 38.122 38.460 0.028 0.000 1.182 50 Y HN 0.113 nan 8.280 nan 0.000 0.502 51 P HA 0.036 nan 4.420 nan 0.000 0.260 51 P C -0.295 177.052 177.300 0.079 0.000 1.207 51 P CA 0.528 63.650 63.100 0.038 0.000 0.780 51 P CB 0.525 32.259 31.700 0.057 0.000 0.789 52 I N 2.929 123.500 120.570 0.002 0.000 2.379 52 I HA 0.158 4.328 4.170 0.000 0.000 0.290 52 I C 0.946 177.084 176.117 0.035 0.000 1.063 52 I CA -0.083 61.247 61.300 0.050 0.000 1.351 52 I CB 0.194 38.187 38.000 -0.012 0.000 1.410 52 I HN 0.498 nan 8.210 nan 0.000 0.505 53 A N 6.337 129.189 122.820 0.054 0.000 2.739 53 A HA -0.225 4.095 4.320 0.000 0.000 0.296 53 A C 1.087 178.687 177.584 0.027 0.000 1.488 53 A CA 0.776 52.833 52.037 0.033 0.000 0.746 53 A CB -1.329 17.682 19.000 0.018 0.000 1.047 53 A HN 0.835 nan 8.150 nan 0.000 0.477 54 K N -1.781 118.640 120.400 0.036 0.000 3.349 54 K HA -0.210 4.110 4.320 0.000 0.000 0.310 54 K C -0.331 176.282 176.600 0.021 0.000 1.267 54 K CA 1.590 57.895 56.287 0.029 0.000 0.920 54 K CB -1.858 30.655 32.500 0.022 0.000 1.240 54 K HN 0.989 nan 8.250 nan 0.000 0.453 55 D N 0.694 121.103 120.400 0.016 0.000 2.453 55 D HA 0.205 4.845 4.640 0.000 0.000 0.238 55 D C -1.551 174.746 176.300 -0.004 0.000 1.088 55 D CA -2.000 52.004 54.000 0.006 0.000 0.854 55 D CB 1.350 42.150 40.800 0.001 0.000 1.076 55 D HN -0.125 nan 8.370 nan 0.000 0.533 56 P HA -0.105 nan 4.420 nan 0.000 0.231 56 P C 0.277 177.573 177.300 -0.006 0.000 1.158 56 P CA 0.832 63.929 63.100 -0.006 0.000 0.763 56 P CB 0.846 32.550 31.700 0.006 0.000 0.805 57 Q N -0.539 119.263 119.800 0.003 0.000 2.838 57 Q HA 0.667 5.007 4.340 0.000 0.000 0.189 57 Q C 0.174 176.182 176.000 0.013 0.000 1.029 57 Q CA -0.740 55.077 55.803 0.023 0.000 0.919 57 Q CB 1.092 29.849 28.738 0.032 0.000 2.121 57 Q HN 0.020 nan 8.270 nan 0.000 0.455 58 G N -0.470 108.345 108.800 0.024 0.000 2.368 58 G HA2 0.162 4.122 3.960 0.000 0.000 0.301 58 G HA3 0.162 4.122 3.960 0.000 0.000 0.301 58 G C -2.413 172.427 174.900 -0.098 0.000 1.640 58 G CA -0.807 44.240 45.100 -0.088 0.000 0.941 58 G HN 0.364 nan 8.290 nan 0.000 0.695 59 Y N 0.238 120.374 120.300 -0.274 0.000 2.334 59 Y HA 0.764 5.314 4.550 0.000 0.000 0.328 59 Y C -0.465 175.217 175.900 -0.363 0.000 1.130 59 Y CA -0.433 57.576 58.100 -0.151 0.000 1.163 59 Y CB 1.309 39.730 38.460 -0.064 0.000 1.207 59 Y HN 0.413 nan 8.280 nan 0.000 0.471 60 F N 5.342 125.322 119.950 0.050 0.000 2.529 60 F HA 0.593 5.120 4.527 0.000 0.000 0.320 60 F C -1.355 174.576 175.800 0.218 0.000 1.118 60 F CA -0.738 57.335 58.000 0.121 0.000 0.915 60 F CB 1.367 40.376 39.000 0.014 0.000 1.161 60 F HN 0.170 nan 8.300 nan 0.000 0.445 61 L N 2.065 123.558 121.223 0.449 0.000 2.350 61 L HA 0.596 4.936 4.340 0.000 0.000 0.260 61 L C -1.662 175.531 176.870 0.539 0.000 1.015 61 L CA -0.764 54.353 54.840 0.463 0.000 0.821 61 L CB 2.089 44.490 42.059 0.570 0.000 1.370 61 L HN 0.674 nan 8.230 nan 0.000 0.416 62 W N 1.740 123.161 121.300 0.202 0.000 3.042 62 W HA 0.580 5.240 4.660 0.000 0.000 0.337 62 W C -2.013 174.545 176.519 0.066 0.000 1.086 62 W CA -0.780 56.684 57.345 0.198 0.000 1.236 62 W CB 1.198 30.718 29.460 0.100 0.000 1.381 62 W HN 0.337 nan 8.180 nan 0.000 0.472 63 Y N 5.260 125.239 120.300 -0.535 0.000 2.646 63 Y HA 0.205 4.755 4.550 0.000 0.000 0.334 63 Y C 0.418 175.893 175.900 -0.707 0.000 1.004 63 Y CA -0.992 56.790 58.100 -0.529 0.000 1.301 63 Y CB 1.286 39.620 38.460 -0.210 0.000 1.093 63 Y HN 0.364 nan 8.280 nan 0.000 0.530 64 Q N 3.850 123.057 119.800 -0.989 0.000 2.286 64 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 64 Q C -0.764 175.096 176.000 -0.234 0.000 1.028 64 Q CA -0.344 55.102 55.803 -0.595 0.000 0.901 64 Q CB 0.795 29.151 28.738 -0.637 0.000 1.183 64 Q HN 0.596 nan 8.270 nan 0.000 0.392 65 V N 0.773 120.639 119.914 -0.080 0.000 3.130 65 V HA 0.551 4.671 4.120 0.000 0.000 0.310 65 V C -1.003 175.109 176.094 0.030 0.000 1.158 65 V CA -0.952 61.345 62.300 -0.005 0.000 1.029 65 V CB 2.244 34.090 31.823 0.038 0.000 1.057 65 V HN 0.836 nan 8.190 nan 0.000 0.436 66 E N 3.205 123.425 120.200 0.032 0.000 2.751 66 E HA 0.485 4.835 4.350 0.000 0.000 0.219 66 E C -0.479 176.162 176.600 0.068 0.000 1.060 66 E CA -0.271 56.147 56.400 0.030 0.000 0.893 66 E CB 1.314 31.019 29.700 0.007 0.000 1.300 66 E HN 0.846 nan 8.360 nan 0.000 0.433 67 M N -0.422 119.261 119.600 0.139 0.000 2.705 67 M HA 0.666 5.146 4.480 0.000 0.000 0.311 67 M C -2.605 173.796 176.300 0.169 0.000 1.214 67 M CA -2.422 52.961 55.300 0.140 0.000 0.920 67 M CB 1.411 34.086 32.600 0.124 0.000 1.687 67 M HN -0.162 nan 8.290 nan 0.000 0.481 68 P HA -0.063 nan 4.420 nan 0.000 0.264 68 P C -0.076 177.306 177.300 0.138 0.000 1.183 68 P CA 0.351 63.513 63.100 0.102 0.000 0.763 68 P CB 0.229 31.971 31.700 0.070 0.000 0.807 69 E N 3.461 123.753 120.200 0.154 0.000 2.268 69 E HA -0.200 4.150 4.350 0.000 0.000 0.195 69 E C 0.620 177.263 176.600 0.071 0.000 0.995 69 E CA 1.446 57.967 56.400 0.203 0.000 0.836 69 E CB -0.644 29.157 29.700 0.168 0.000 0.763 69 E HN 0.477 nan 8.360 nan 0.000 0.491 70 D N 1.478 121.897 120.400 0.032 0.000 2.183 70 D HA -0.117 4.523 4.640 0.000 0.000 0.205 70 D C 1.796 178.061 176.300 -0.058 0.000 0.962 70 D CA 0.483 54.480 54.000 -0.006 0.000 0.849 70 D CB -0.678 40.129 40.800 0.011 0.000 0.978 70 D HN 0.193 nan 8.370 nan 0.000 0.488 71 R N 0.748 121.203 120.500 -0.074 0.000 2.307 71 R HA 0.092 4.432 4.340 0.000 0.000 0.199 71 R C 2.250 178.358 176.300 -0.321 0.000 1.000 71 R CA 0.161 56.153 56.100 -0.180 0.000 1.023 71 R CB -0.230 29.997 30.300 -0.122 0.000 0.908 71 R HN 0.106 nan 8.270 nan 0.000 0.473 72 V N 2.099 121.854 119.914 -0.266 0.000 2.215 72 V HA -0.388 3.732 4.120 0.000 0.000 0.249 72 V C 1.670 177.560 176.094 -0.341 0.000 1.054 72 V CA 2.249 64.321 62.300 -0.379 0.000 1.012 72 V CB -0.305 31.209 31.823 -0.516 0.000 0.639 72 V HN 0.370 nan 8.190 nan 0.000 0.448 73 N N 0.279 118.826 118.700 -0.256 0.000 2.036 73 N HA -0.192 4.548 4.740 0.000 0.000 0.195 73 N C 1.549 176.929 175.510 -0.216 0.000 1.037 73 N CA 2.095 55.027 53.050 -0.197 0.000 0.855 73 N CB -0.875 37.534 38.487 -0.131 0.000 1.033 73 N HN 0.635 nan 8.380 nan 0.000 0.423 74 D N 1.177 121.424 120.400 -0.255 0.000 2.116 74 D HA -0.167 4.473 4.640 0.000 0.000 0.193 74 D C 2.141 178.201 176.300 -0.399 0.000 0.998 74 D CA 0.460 54.292 54.000 -0.280 0.000 0.836 74 D CB -0.587 40.034 40.800 -0.299 0.000 0.951 74 D HN 0.241 nan 8.370 nan 0.000 0.449 75 L N 0.405 121.233 121.223 -0.658 0.000 2.012 75 L HA -0.234 4.106 4.340 0.000 0.000 0.210 75 L C 2.224 178.959 176.870 -0.225 0.000 1.073 75 L CA 1.908 56.430 54.840 -0.531 0.000 0.748 75 L CB -0.249 41.525 42.059 -0.475 0.000 0.891 75 L HN 0.004 nan 8.230 nan 0.000 0.431 76 A N -0.106 122.586 122.820 -0.214 0.000 1.902 76 A HA -0.284 4.036 4.320 0.000 0.000 0.217 76 A C 2.425 179.952 177.584 -0.095 0.000 1.181 76 A CA 1.860 53.815 52.037 -0.138 0.000 0.623 76 A CB -0.734 18.186 19.000 -0.133 0.000 0.818 76 A HN 0.553 nan 8.150 nan 0.000 0.443 77 R N -0.467 119.974 120.500 -0.098 0.000 2.096 77 R HA -0.236 4.104 4.340 0.000 0.000 0.240 77 R C 1.991 178.275 176.300 -0.027 0.000 1.139 77 R CA 2.064 58.130 56.100 -0.056 0.000 0.952 77 R CB -0.269 30.001 30.300 -0.050 0.000 0.854 77 R HN 0.496 nan 8.270 nan 0.000 0.436 78 E N 0.347 120.542 120.200 -0.008 0.000 2.110 78 E HA -0.145 4.205 4.350 0.000 0.000 0.193 78 E C 1.914 178.509 176.600 -0.009 0.000 0.988 78 E CA 1.192 57.606 56.400 0.023 0.000 0.804 78 E CB -0.096 29.662 29.700 0.097 0.000 0.745 78 E HN 0.382 nan 8.360 nan 0.000 0.458 79 L N 0.280 121.483 121.223 -0.033 0.000 2.056 79 L HA -0.139 4.201 4.340 0.000 0.000 0.207 79 L C 2.339 179.186 176.870 -0.039 0.000 1.078 79 L CA 0.954 55.764 54.840 -0.049 0.000 0.749 79 L CB -0.550 41.466 42.059 -0.073 0.000 0.901 79 L HN 0.084 nan 8.230 nan 0.000 0.433 80 R N 0.756 121.236 120.500 -0.034 0.000 2.096 80 R HA -0.158 4.182 4.340 0.000 0.000 0.240 80 R C 2.172 178.460 176.300 -0.020 0.000 1.139 80 R CA 1.503 57.588 56.100 -0.025 0.000 0.952 80 R CB -1.062 29.224 30.300 -0.024 0.000 0.854 80 R HN 0.381 nan 8.270 nan 0.000 0.436 81 I N 1.347 121.906 120.570 -0.018 0.000 2.093 81 I HA -0.306 3.864 4.170 0.000 0.000 0.239 81 I C 0.807 176.914 176.117 -0.016 0.000 1.026 81 I CA 1.344 62.636 61.300 -0.014 0.000 1.295 81 I CB -0.502 37.492 38.000 -0.009 0.000 1.007 81 I HN 0.058 nan 8.210 nan 0.000 0.401 82 R N 2.376 122.863 120.500 -0.021 0.000 2.523 82 R HA -0.093 4.247 4.340 0.000 0.000 0.281 82 R C 0.637 176.924 176.300 -0.023 0.000 0.969 82 R CA 0.544 56.629 56.100 -0.024 0.000 1.093 82 R CB -0.343 29.938 30.300 -0.032 0.000 0.917 82 R HN 0.483 nan 8.270 nan 0.000 0.408 83 D N 1.234 121.622 120.400 -0.021 0.000 2.183 83 D HA -0.094 4.546 4.640 0.000 0.000 0.205 83 D C 0.821 177.108 176.300 -0.022 0.000 0.962 83 D CA 0.470 54.459 54.000 -0.018 0.000 0.849 83 D CB -0.152 40.640 40.800 -0.014 0.000 0.978 83 D HN 0.350 nan 8.370 nan 0.000 0.488 84 N N 0.371 119.054 118.700 -0.028 0.000 2.348 84 N HA -0.070 4.670 4.740 0.000 0.000 0.185 84 N C -0.064 175.421 175.510 -0.041 0.000 1.019 84 N CA 0.413 53.442 53.050 -0.036 0.000 0.880 84 N CB 0.123 38.583 38.487 -0.045 0.000 0.965 84 N HN 0.151 nan 8.380 nan 0.000 0.437 85 V N 3.550 123.441 119.914 -0.038 0.000 2.356 85 V HA 0.113 4.233 4.120 0.000 0.000 0.258 85 V C 1.444 177.520 176.094 -0.031 0.000 1.065 85 V CA -0.278 61.999 62.300 -0.039 0.000 0.935 85 V CB 0.893 32.693 31.823 -0.038 0.000 1.061 85 V HN 0.114 nan 8.190 nan 0.000 0.484 86 R N 3.704 124.181 120.500 -0.038 0.000 2.061 86 R HA 0.099 4.439 4.340 0.000 0.000 0.230 86 R C 0.492 176.786 176.300 -0.011 0.000 1.140 86 R CA 1.035 57.119 56.100 -0.027 0.000 0.940 86 R CB 0.039 30.311 30.300 -0.047 0.000 0.839 86 R HN 0.484 nan 8.270 nan 0.000 0.429 87 R N 1.273 121.762 120.500 -0.018 0.000 2.521 87 R HA 0.328 4.668 4.340 0.000 0.000 0.295 87 R C -0.885 175.424 176.300 0.015 0.000 1.183 87 R CA -0.355 55.752 56.100 0.012 0.000 0.957 87 R CB 2.225 32.549 30.300 0.040 0.000 1.171 87 R HN -0.103 nan 8.270 nan 0.000 0.494 88 V N 3.624 123.543 119.914 0.009 0.000 2.881 88 V HA 0.426 4.546 4.120 0.000 0.000 0.303 88 V C 0.500 176.611 176.094 0.028 0.000 1.070 88 V CA -0.193 62.112 62.300 0.008 0.000 1.074 88 V CB 1.277 33.089 31.823 -0.019 0.000 1.012 88 V HN 0.651 nan 8.190 nan 0.000 0.482 89 M N 3.961 123.586 119.600 0.042 0.000 2.323 89 M HA 0.454 4.934 4.480 0.000 0.000 0.278 89 M C -2.086 174.256 176.300 0.070 0.000 1.069 89 M CA -0.166 55.170 55.300 0.061 0.000 0.950 89 M CB 1.846 34.505 32.600 0.098 0.000 1.879 89 M HN 0.458 nan 8.290 nan 0.000 0.491 90 V N 4.642 124.582 119.914 0.043 0.000 2.680 90 V HA 0.867 4.987 4.120 0.000 0.000 0.309 90 V C -0.733 175.415 176.094 0.090 0.000 1.052 90 V CA -0.707 61.620 62.300 0.046 0.000 0.908 90 V CB 2.268 34.052 31.823 -0.065 0.000 1.001 90 V HN 0.672 nan 8.190 nan 0.000 0.431 91 V N 3.280 123.294 119.914 0.168 0.000 2.808 91 V HA 0.405 4.525 4.120 0.000 0.000 0.308 91 V C -0.164 176.100 176.094 0.283 0.000 1.099 91 V CA -1.142 61.274 62.300 0.193 0.000 0.920 91 V CB 2.188 34.113 31.823 0.169 0.000 1.014 91 V HN 0.902 nan 8.190 nan 0.000 0.425 92 K N 2.614 123.172 120.400 0.263 0.000 2.447 92 K HA 0.219 4.539 4.320 0.000 0.000 0.281 92 K C 0.111 176.763 176.600 0.087 0.000 1.031 92 K CA 0.071 56.465 56.287 0.178 0.000 1.019 92 K CB 0.455 33.024 32.500 0.115 0.000 0.918 92 K HN 0.732 nan 8.250 nan 0.000 0.476 93 S N 3.842 119.555 115.700 0.023 0.000 2.531 93 S HA 0.088 4.558 4.470 0.000 0.000 0.279 93 S C -0.890 173.729 174.600 0.031 0.000 1.305 93 S CA -0.647 57.587 58.200 0.056 0.000 1.058 93 S CB 1.033 64.261 63.200 0.048 0.000 0.899 93 S HN 0.513 nan 8.310 nan 0.000 0.493 94 Q N 1.280 121.115 119.800 0.058 0.000 2.397 94 Q HA 0.398 4.738 4.340 0.000 0.000 0.275 94 Q C -0.837 175.203 176.000 0.067 0.000 1.090 94 Q CA -0.701 55.131 55.803 0.048 0.000 0.809 94 Q CB 1.175 29.938 28.738 0.042 0.000 1.362 94 Q HN 0.547 nan 8.270 nan 0.000 0.431 95 E N 2.549 122.789 120.200 0.066 0.000 2.415 95 E HA 0.092 4.442 4.350 0.000 0.000 0.263 95 E C -1.921 174.741 176.600 0.103 0.000 0.995 95 E CA -1.288 55.157 56.400 0.075 0.000 0.915 95 E CB 0.032 29.772 29.700 0.067 0.000 0.951 95 E HN 0.363 nan 8.360 nan 0.000 0.449 96 P HA -0.114 nan 4.420 nan 0.000 0.263 96 P C -0.986 176.397 177.300 0.139 0.000 1.175 96 P CA 0.542 63.697 63.100 0.091 0.000 0.761 96 P CB 0.201 31.925 31.700 0.039 0.000 0.794 97 F N 4.506 124.454 119.950 -0.003 0.000 2.325 97 F HA 0.312 4.839 4.527 0.000 0.000 0.369 97 F C -0.204 175.592 175.800 -0.007 0.000 1.095 97 F CA -1.344 56.654 58.000 -0.003 0.000 1.082 97 F CB 0.251 39.251 39.000 -0.001 0.000 1.289 97 F HN 0.057 nan 8.300 nan 0.000 0.462 98 L N 4.042 125.096 121.223 -0.282 0.000 2.426 98 L HA 0.708 5.048 4.340 0.000 0.000 0.271 98 L C -0.257 176.491 176.870 -0.204 0.000 1.169 98 L CA -0.359 54.367 54.840 -0.190 0.000 0.836 98 L CB 0.007 41.960 42.059 -0.175 0.000 1.112 98 L HN 0.559 nan 8.230 nan 0.000 0.465 99 A N 3.188 125.967 122.820 -0.069 0.000 2.318 99 A HA 0.527 4.847 4.320 0.000 0.000 0.317 99 A C 0.192 177.756 177.584 -0.034 0.000 1.159 99 A CA -0.449 51.572 52.037 -0.025 0.000 0.799 99 A CB 0.073 19.096 19.000 0.039 0.000 1.194 99 A HN 1.030 nan 8.150 nan 0.000 0.479 100 N N 0.557 119.235 118.700 -0.036 0.000 2.573 100 N HA -0.122 4.618 4.740 0.000 0.000 0.275 100 N C 0.397 175.881 175.510 -0.043 0.000 1.208 100 N CA -0.006 53.025 53.050 -0.031 0.000 0.688 100 N CB -0.442 38.035 38.487 -0.017 0.000 0.882 100 N HN 1.309 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.785 122.820 -0.058 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 101 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486