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 3hza_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHMS TTLAIVRLDP GLPLPSRAHD GDAGVDLYSA EDVELAPGRR DATA SEQUENCE ALVRTGVAVA VPFGMVGLVH PRSGLATRVG LSIVNSPGTI DAGYRGEIKV DATA SEQUENCE ALINLDPAAP IVVHRGDRIA QLLVQRVELV ELVEVSSFDE AGLASTSRGD DATA SEQUENCE GGWGSSGGHA SL 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 -7 G C 0.000 174.912 174.900 0.021 0.000 0.946 -7 G CA 0.000 45.109 45.100 0.015 0.000 0.502 -6 L N 2.775 124.014 121.223 0.025 0.000 2.360 -6 L HA 0.636 4.982 4.340 0.011 0.000 0.276 -6 L C 0.263 177.164 176.870 0.053 0.000 1.121 -6 L CA -0.486 54.376 54.840 0.038 0.000 0.845 -6 L CB 1.391 43.471 42.059 0.036 0.000 1.143 -6 L HN -0.088 nan 8.230 nan 0.000 0.452 -5 V N 8.405 128.366 119.914 0.079 0.000 2.439 -5 V HA 0.249 4.376 4.120 0.011 0.000 0.271 -5 V C -1.696 174.489 176.094 0.151 0.000 1.040 -5 V CA -1.213 61.158 62.300 0.118 0.000 1.002 -5 V CB 0.305 32.214 31.823 0.143 0.000 1.000 -5 V HN 0.776 nan 8.190 nan 0.000 0.477 -4 P HA 0.188 nan 4.420 nan 0.000 0.271 -4 P C 0.931 178.151 177.300 -0.133 0.000 1.218 -4 P CA -0.141 62.956 63.100 -0.005 0.000 0.780 -4 P CB 0.684 32.374 31.700 -0.017 0.000 0.901 -3 R N 2.976 123.298 120.500 -0.298 0.000 2.117 -3 R HA -0.160 4.186 4.340 0.011 0.000 0.243 -3 R C 2.476 178.480 176.300 -0.493 0.000 1.143 -3 R CA 2.503 58.152 56.100 -0.752 0.000 0.968 -3 R CB -2.313 27.737 30.300 -0.417 0.000 0.863 -3 R HN 0.724 nan 8.270 nan 0.000 0.444 -2 G N -0.259 108.410 108.800 -0.217 0.000 2.469 -2 G HA2 -0.194 3.773 3.960 0.011 0.000 0.220 -2 G HA3 -0.194 3.773 3.960 0.011 0.000 0.220 -2 G C 1.545 176.410 174.900 -0.059 0.000 1.136 -2 G CA 1.196 46.231 45.100 -0.109 0.000 0.759 -2 G HN 0.573 nan 8.290 nan 0.000 0.562 -1 S N -0.119 115.563 115.700 -0.030 0.000 2.614 -1 S HA 0.177 4.654 4.470 0.011 0.000 0.230 -1 S C 1.514 176.186 174.600 0.119 0.000 0.952 -1 S CA -0.435 57.787 58.200 0.037 0.000 0.949 -1 S CB -0.083 63.143 63.200 0.042 0.000 0.786 -1 S HN 0.392 nan 8.310 nan 0.000 0.478 0 H N 1.123 120.196 119.070 0.005 0.000 2.353 0 H HA 0.067 4.629 4.556 0.011 0.000 0.298 0 H C 1.262 176.594 175.328 0.006 0.000 1.103 0 H CA 1.144 57.195 56.048 0.005 0.000 1.293 0 H CB -0.043 29.722 29.762 0.005 0.000 1.372 0 H HN 0.302 nan 8.280 nan 0.000 0.501 1 M N 0.780 120.460 119.600 0.133 0.000 2.866 1 M HA 0.190 4.676 4.480 0.011 0.000 0.319 1 M C -0.286 176.044 176.300 0.050 0.000 1.244 1 M CA -0.176 55.168 55.300 0.073 0.000 0.974 1 M CB -0.166 32.470 32.600 0.061 0.000 1.291 1 M HN -0.177 nan 8.290 nan 0.000 0.513 2 S N -0.176 115.554 115.700 0.051 0.000 2.565 2 S HA 0.341 4.818 4.470 0.011 0.000 0.276 2 S C 0.298 174.915 174.600 0.028 0.000 1.326 2 S CA -0.385 57.836 58.200 0.035 0.000 1.045 2 S CB 0.693 63.913 63.200 0.034 0.000 0.918 2 S HN 0.436 nan 8.310 nan 0.000 0.505 3 T N 3.308 117.875 114.554 0.022 0.000 2.817 3 T HA 0.376 4.732 4.350 0.011 0.000 0.293 3 T C 0.641 175.352 174.700 0.018 0.000 0.964 3 T CA -0.540 61.572 62.100 0.020 0.000 1.085 3 T CB 0.476 69.354 68.868 0.018 0.000 0.921 3 T HN 0.736 nan 8.240 nan 0.000 0.502 4 T N 1.505 116.070 114.554 0.019 0.000 2.882 4 T HA 0.609 4.965 4.350 0.011 0.000 0.287 4 T C -0.457 174.254 174.700 0.019 0.000 0.992 4 T CA -0.951 61.159 62.100 0.017 0.000 1.076 4 T CB 0.871 69.748 68.868 0.015 0.000 0.961 4 T HN 0.312 nan 8.240 nan 0.000 0.490 5 L N 3.144 124.377 121.223 0.017 0.000 2.345 5 L HA 0.703 5.049 4.340 0.011 0.000 0.274 5 L C 0.147 177.028 176.870 0.019 0.000 0.999 5 L CA -0.608 54.243 54.840 0.019 0.000 0.849 5 L CB 0.750 42.820 42.059 0.018 0.000 1.220 5 L HN 1.036 nan 8.230 nan 0.000 0.422 6 A N 5.811 128.642 122.820 0.019 0.000 2.511 6 A HA 0.476 4.803 4.320 0.011 0.000 0.242 6 A C -0.354 177.240 177.584 0.016 0.000 1.069 6 A CA 0.137 52.183 52.037 0.015 0.000 0.763 6 A CB 0.011 19.018 19.000 0.012 0.000 1.001 6 A HN 0.821 nan 8.150 nan 0.000 0.498 7 I N 2.588 123.167 120.570 0.014 0.000 2.656 7 I HA 0.507 4.684 4.170 0.011 0.000 0.292 7 I C -1.319 174.803 176.117 0.009 0.000 1.144 7 I CA -0.730 60.579 61.300 0.015 0.000 1.038 7 I CB 2.158 40.172 38.000 0.023 0.000 1.244 7 I HN 0.358 nan 8.210 nan 0.000 0.420 8 V N 7.364 127.281 119.914 0.006 0.000 2.384 8 V HA 0.468 4.594 4.120 0.011 0.000 0.287 8 V C 0.127 176.225 176.094 0.007 0.000 1.020 8 V CA -0.654 61.646 62.300 0.001 0.000 0.850 8 V CB 1.516 33.333 31.823 -0.010 0.000 0.987 8 V HN 0.628 nan 8.190 nan 0.000 0.436 9 R N 4.583 125.086 120.500 0.006 0.000 2.429 9 R HA 0.307 4.653 4.340 0.011 0.000 0.302 9 R C 0.919 177.220 176.300 0.001 0.000 1.268 9 R CA -0.250 55.854 56.100 0.007 0.000 1.090 9 R CB 0.333 30.633 30.300 0.001 0.000 1.102 9 R HN 0.692 nan 8.270 nan 0.000 0.522 10 L N 0.452 121.678 121.223 0.005 0.000 2.131 10 L HA -0.136 4.211 4.340 0.011 0.000 0.210 10 L C 0.942 177.813 176.870 0.002 0.000 1.092 10 L CA 1.214 56.055 54.840 0.002 0.000 0.759 10 L CB -0.100 41.962 42.059 0.005 0.000 0.903 10 L HN 0.465 nan 8.230 nan 0.000 0.435 11 D N -0.464 119.938 120.400 0.004 0.000 2.477 11 D HA 0.181 4.827 4.640 0.011 0.000 0.239 11 D C -1.903 174.387 176.300 -0.017 0.000 1.102 11 D CA -2.008 51.990 54.000 -0.004 0.000 0.901 11 D CB 1.483 42.284 40.800 0.002 0.000 1.026 11 D HN -0.101 nan 8.370 nan 0.000 0.515 12 P HA 0.073 nan 4.420 nan 0.000 0.234 12 P C 1.236 178.510 177.300 -0.043 0.000 1.167 12 P CA 0.376 63.460 63.100 -0.027 0.000 0.763 12 P CB 0.375 32.063 31.700 -0.020 0.000 0.835 13 G N -1.030 107.742 108.800 -0.047 0.000 2.813 13 G HA2 0.041 4.007 3.960 0.011 0.000 0.209 13 G HA3 0.041 4.007 3.960 0.011 0.000 0.209 13 G C 0.368 175.203 174.900 -0.107 0.000 1.150 13 G CA 0.031 45.094 45.100 -0.062 0.000 0.785 13 G HN 0.222 nan 8.290 nan 0.000 0.535 14 L N 0.794 121.938 121.223 -0.132 0.000 2.343 14 L HA 0.380 4.727 4.340 0.011 0.000 0.275 14 L C -2.172 174.525 176.870 -0.288 0.000 1.056 14 L CA -2.198 52.482 54.840 -0.266 0.000 0.804 14 L CB 1.741 43.665 42.059 -0.225 0.000 1.203 14 L HN -0.150 nan 8.230 nan 0.000 0.440 15 P HA 0.104 nan 4.420 nan 0.000 0.270 15 P C -0.525 176.729 177.300 -0.076 0.000 1.223 15 P CA -0.377 62.574 63.100 -0.248 0.000 0.785 15 P CB 0.463 32.010 31.700 -0.255 0.000 0.923 16 L N 3.517 124.754 121.223 0.024 0.000 2.485 16 L HA 0.111 4.458 4.340 0.011 0.000 0.275 16 L C -1.772 175.218 176.870 0.201 0.000 1.207 16 L CA -1.474 53.420 54.840 0.091 0.000 0.855 16 L CB -0.466 41.626 42.059 0.054 0.000 1.114 16 L HN 0.279 nan 8.230 nan 0.000 0.485 17 P HA 0.011 nan 4.420 nan 0.000 0.265 17 P C -0.937 176.411 177.300 0.080 0.000 1.187 17 P CA 0.082 63.270 63.100 0.147 0.000 0.766 17 P CB 0.701 32.441 31.700 0.068 0.000 0.820 18 S N 1.876 117.600 115.700 0.041 0.000 2.588 18 S HA 0.569 5.046 4.470 0.011 0.000 0.275 18 S C -0.638 173.953 174.600 -0.016 0.000 1.130 18 S CA -1.183 57.028 58.200 0.019 0.000 0.855 18 S CB 1.645 64.867 63.200 0.037 0.000 1.116 18 S HN 0.211 nan 8.310 nan 0.000 0.472 19 R N 0.509 121.001 120.500 -0.014 0.000 2.438 19 R HA 0.515 4.861 4.340 0.011 0.000 0.287 19 R C 1.396 177.671 176.300 -0.042 0.000 1.077 19 R CA 0.217 56.307 56.100 -0.018 0.000 1.034 19 R CB 0.677 30.977 30.300 -0.001 0.000 0.993 19 R HN 0.867 nan 8.270 nan 0.000 0.459 20 A N 3.493 126.284 122.820 -0.047 0.000 1.930 20 A HA -0.063 4.263 4.320 0.011 0.000 0.217 20 A C 0.396 177.778 177.584 -0.337 0.000 1.175 20 A CA 1.157 53.106 52.037 -0.146 0.000 0.627 20 A CB -0.012 18.950 19.000 -0.064 0.000 0.815 20 A HN 0.631 nan 8.150 nan 0.000 0.443 21 H N -1.503 117.566 119.070 -0.002 0.000 2.961 21 H HA 0.233 4.795 4.556 0.011 0.000 0.371 21 H C -1.533 173.794 175.328 -0.001 0.000 1.190 21 H CA -1.268 54.780 56.048 -0.000 0.000 1.138 21 H CB 1.114 30.875 29.762 -0.001 0.000 1.816 21 H HN 0.277 nan 8.280 nan 0.000 0.551 22 D N 0.051 120.527 120.400 0.127 0.000 2.583 22 D HA 0.118 4.764 4.640 0.011 0.000 0.232 22 D C 1.329 177.667 176.300 0.063 0.000 1.128 22 D CA 2.368 56.410 54.000 0.071 0.000 0.859 22 D CB 0.269 41.102 40.800 0.056 0.000 1.169 22 D HN 0.859 nan 8.370 nan 0.000 0.481 23 G N 3.013 111.836 108.800 0.039 0.000 2.225 23 G HA2 -0.273 3.693 3.960 0.011 0.000 0.254 23 G HA3 -0.273 3.693 3.960 0.011 0.000 0.254 23 G C 0.185 175.102 174.900 0.027 0.000 0.988 23 G CA 0.174 45.290 45.100 0.027 0.000 0.625 23 G HN 0.644 nan 8.290 nan 0.000 0.527 24 D N 0.218 120.644 120.400 0.044 0.000 2.423 24 D HA 0.520 5.167 4.640 0.011 0.000 0.238 24 D C 1.515 177.822 176.300 0.012 0.000 1.142 24 D CA 0.674 54.696 54.000 0.037 0.000 0.884 24 D CB 1.012 41.845 40.800 0.055 0.000 1.199 24 D HN 0.433 nan 8.370 nan 0.000 0.438 25 A N 2.070 124.892 122.820 0.004 0.000 2.014 25 A HA 0.259 4.585 4.320 0.011 0.000 0.218 25 A C 1.093 178.653 177.584 -0.040 0.000 1.163 25 A CA 1.348 53.376 52.037 -0.015 0.000 0.652 25 A CB -0.129 18.864 19.000 -0.011 0.000 0.808 25 A HN 0.506 nan 8.150 nan 0.000 0.449 26 G N -1.341 107.434 108.800 -0.041 0.000 2.569 26 G HA2 0.528 4.495 3.960 0.011 0.000 0.300 26 G HA3 0.528 4.495 3.960 0.011 0.000 0.300 26 G C -0.646 174.227 174.900 -0.045 0.000 1.269 26 G CA 0.095 45.156 45.100 -0.064 0.000 0.959 26 G HN 0.820 nan 8.290 nan 0.000 0.478 27 V N -1.146 118.738 119.914 -0.051 0.000 2.472 27 V HA 0.539 4.665 4.120 0.011 0.000 0.290 27 V C -0.832 175.217 176.094 -0.075 0.000 1.037 27 V CA -1.214 61.058 62.300 -0.045 0.000 0.908 27 V CB 1.636 33.446 31.823 -0.022 0.000 0.985 27 V HN 0.471 nan 8.190 nan 0.000 0.454 28 D N 4.121 124.453 120.400 -0.113 0.000 2.308 28 D HA 0.470 5.117 4.640 0.011 0.000 0.251 28 D C -0.096 176.035 176.300 -0.281 0.000 1.127 28 D CA 0.220 54.103 54.000 -0.194 0.000 0.876 28 D CB 1.546 42.198 40.800 -0.247 0.000 1.176 28 D HN 0.584 nan 8.370 nan 0.000 0.446 29 L N 2.508 123.600 121.223 -0.217 0.000 2.312 29 L HA 0.274 4.621 4.340 0.011 0.000 0.281 29 L C -0.119 176.601 176.870 -0.250 0.000 1.070 29 L CA -0.757 53.992 54.840 -0.152 0.000 0.805 29 L CB 0.407 42.439 42.059 -0.044 0.000 1.174 29 L HN 0.280 nan 8.230 nan 0.000 0.434 30 Y N 0.788 121.097 120.300 0.016 0.000 2.335 30 Y HA 0.194 4.750 4.550 0.010 0.000 0.323 30 Y C 0.773 176.686 175.900 0.021 0.000 1.224 30 Y CA -0.036 58.076 58.100 0.019 0.000 1.241 30 Y CB 1.577 40.047 38.460 0.017 0.000 1.235 30 Y HN 0.470 nan 8.280 nan 0.000 0.492 31 S N 0.873 116.682 115.700 0.183 0.000 2.523 31 S HA 0.439 4.915 4.470 0.011 0.000 0.275 31 S C 0.778 175.450 174.600 0.119 0.000 1.281 31 S CA -0.204 58.068 58.200 0.120 0.000 1.050 31 S CB 0.565 63.816 63.200 0.085 0.000 0.937 31 S HN 0.827 nan 8.310 nan 0.000 0.492 32 A N 3.924 126.795 122.820 0.084 0.000 2.208 32 A HA 0.231 4.557 4.320 0.011 0.000 0.209 32 A C 0.569 178.181 177.584 0.047 0.000 1.161 32 A CA 0.282 52.355 52.037 0.059 0.000 0.782 32 A CB -0.205 18.823 19.000 0.047 0.000 0.816 32 A HN 0.896 nan 8.150 nan 0.000 0.477 33 E N -0.538 119.690 120.200 0.047 0.000 2.416 33 E HA 0.439 4.796 4.350 0.011 0.000 0.273 33 E C -1.922 174.695 176.600 0.029 0.000 0.935 33 E CA -1.141 55.280 56.400 0.035 0.000 0.784 33 E CB 0.866 30.581 29.700 0.025 0.000 1.301 33 E HN -0.006 nan 8.360 nan 0.000 0.454 34 D N 1.070 121.482 120.400 0.019 0.000 2.312 34 D HA 0.361 5.008 4.640 0.011 0.000 0.252 34 D C -0.680 175.596 176.300 -0.040 0.000 1.150 34 D CA -0.159 53.829 54.000 -0.020 0.000 0.870 34 D CB 1.789 42.592 40.800 0.005 0.000 1.153 34 D HN 0.183 nan 8.370 nan 0.000 0.457 35 V N 2.002 121.870 119.914 -0.076 0.000 2.760 35 V HA 0.296 4.422 4.120 0.011 0.000 0.309 35 V C -0.193 175.851 176.094 -0.084 0.000 1.077 35 V CA -0.889 61.376 62.300 -0.059 0.000 0.910 35 V CB 2.412 34.214 31.823 -0.035 0.000 1.008 35 V HN 0.436 nan 8.190 nan 0.000 0.424 36 E N 3.976 124.141 120.200 -0.059 0.000 2.176 36 E HA 0.628 4.984 4.350 0.011 0.000 0.267 36 E C -1.638 174.942 176.600 -0.033 0.000 0.893 36 E CA -0.633 55.734 56.400 -0.054 0.000 0.761 36 E CB 1.595 31.266 29.700 -0.048 0.000 1.133 36 E HN 0.654 nan 8.360 nan 0.000 0.409 37 L N 4.016 125.222 121.223 -0.029 0.000 2.295 37 L HA 0.533 4.880 4.340 0.011 0.000 0.281 37 L C 0.315 177.176 176.870 -0.014 0.000 1.018 37 L CA -0.784 54.045 54.840 -0.018 0.000 0.841 37 L CB 1.379 43.428 42.059 -0.016 0.000 1.218 37 L HN 0.625 nan 8.230 nan 0.000 0.424 38 A N 5.558 128.371 122.820 -0.011 0.000 2.448 38 A HA 0.408 4.735 4.320 0.011 0.000 0.239 38 A C -2.277 175.303 177.584 -0.006 0.000 1.080 38 A CA -0.989 51.044 52.037 -0.007 0.000 0.779 38 A CB -0.418 18.579 19.000 -0.006 0.000 1.026 38 A HN 0.454 nan 8.150 nan 0.000 0.499 39 P HA 0.172 nan 4.420 nan 0.000 0.260 39 P C 1.000 178.298 177.300 -0.003 0.000 1.172 39 P CA 2.209 65.307 63.100 -0.004 0.000 0.760 39 P CB 0.374 32.072 31.700 -0.002 0.000 0.773 40 G N 2.182 110.979 108.800 -0.004 0.000 2.225 40 G HA2 -0.222 3.745 3.960 0.011 0.000 0.254 40 G HA3 -0.222 3.745 3.960 0.011 0.000 0.254 40 G C 0.308 175.206 174.900 -0.004 0.000 0.988 40 G CA -0.385 44.713 45.100 -0.004 0.000 0.625 40 G HN 0.484 nan 8.290 nan 0.000 0.527 41 R N 0.680 121.178 120.500 -0.004 0.000 2.528 41 R HA 0.671 5.017 4.340 0.011 0.000 0.271 41 R C 0.900 177.197 176.300 -0.005 0.000 1.056 41 R CA -0.196 55.901 56.100 -0.005 0.000 1.117 41 R CB 0.783 31.080 30.300 -0.005 0.000 1.085 41 R HN 0.787 nan 8.270 nan 0.000 0.530 42 R N -0.563 119.934 120.500 -0.004 0.000 2.888 42 R HA 0.877 5.223 4.340 0.011 0.000 0.266 42 R C -1.288 175.010 176.300 -0.003 0.000 1.020 42 R CA -1.023 55.075 56.100 -0.004 0.000 0.963 42 R CB 1.966 32.264 30.300 -0.003 0.000 1.197 42 R HN 0.558 nan 8.270 nan 0.000 0.481 43 A N 1.395 124.214 122.820 -0.002 0.000 2.572 43 A HA 0.537 4.864 4.320 0.011 0.000 0.295 43 A C -1.883 175.703 177.584 0.003 0.000 1.072 43 A CA -0.833 51.204 52.037 0.000 0.000 0.691 43 A CB 2.033 21.032 19.000 -0.002 0.000 1.291 43 A HN 0.572 nan 8.150 nan 0.000 0.404 44 L N 2.143 123.370 121.223 0.007 0.000 2.264 44 L HA 0.628 4.975 4.340 0.011 0.000 0.287 44 L C -1.017 175.863 176.870 0.016 0.000 1.039 44 L CA -0.191 54.656 54.840 0.011 0.000 0.829 44 L CB 1.000 43.067 42.059 0.013 0.000 1.211 44 L HN 0.419 nan 8.230 nan 0.000 0.427 45 V N 5.735 125.660 119.914 0.019 0.000 2.398 45 V HA 0.510 4.637 4.120 0.011 0.000 0.286 45 V C 0.437 176.551 176.094 0.034 0.000 1.026 45 V CA -0.800 61.514 62.300 0.023 0.000 0.868 45 V CB 1.472 33.306 31.823 0.019 0.000 0.982 45 V HN 0.622 nan 8.190 nan 0.000 0.443 46 R N 2.074 122.597 120.500 0.038 0.000 2.438 46 R HA 0.288 4.635 4.340 0.011 0.000 0.287 46 R C 1.147 177.481 176.300 0.057 0.000 1.077 46 R CA 0.345 56.474 56.100 0.048 0.000 1.034 46 R CB 0.866 31.191 30.300 0.043 0.000 0.993 46 R HN 0.918 nan 8.270 nan 0.000 0.459 47 T N -1.424 113.170 114.554 0.066 0.000 3.060 47 T HA 0.144 4.501 4.350 0.011 0.000 0.249 47 T C 1.314 176.067 174.700 0.088 0.000 1.079 47 T CA 0.301 62.450 62.100 0.083 0.000 1.013 47 T CB 0.465 69.381 68.868 0.080 0.000 0.975 47 T HN 0.816 nan 8.240 nan 0.000 0.518 48 G N 1.057 109.896 108.800 0.065 0.000 2.148 48 G HA2 -0.176 3.791 3.960 0.011 0.000 0.254 48 G HA3 -0.176 3.791 3.960 0.011 0.000 0.254 48 G C 0.122 175.051 174.900 0.048 0.000 0.981 48 G CA 0.438 45.568 45.100 0.050 0.000 0.670 48 G HN 1.666 nan 8.290 nan 0.000 0.528 49 V N -3.612 116.336 119.914 0.057 0.000 3.007 49 V HA 1.010 5.136 4.120 0.011 0.000 0.311 49 V C -0.089 176.033 176.094 0.046 0.000 1.120 49 V CA -0.513 61.817 62.300 0.050 0.000 0.980 49 V CB 1.976 33.837 31.823 0.063 0.000 1.033 49 V HN 1.872 nan 8.190 nan 0.000 0.429 50 A N 2.847 125.682 122.820 0.024 0.000 2.386 50 A HA 1.001 5.328 4.320 0.011 0.000 0.311 50 A C -0.420 177.173 177.584 0.015 0.000 1.068 50 A CA -0.175 51.864 52.037 0.003 0.000 0.743 50 A CB 1.815 20.782 19.000 -0.055 0.000 1.258 50 A HN 2.384 nan 8.150 nan 0.000 0.429 51 V N -1.732 118.201 119.914 0.032 0.000 3.102 51 V HA 0.962 5.088 4.120 0.011 0.000 0.312 51 V C -0.053 176.063 176.094 0.036 0.000 1.135 51 V CA -0.458 61.864 62.300 0.037 0.000 1.022 51 V CB 1.733 33.587 31.823 0.052 0.000 1.056 51 V HN 1.832 nan 8.190 nan 0.000 0.436 52 A N 2.106 124.946 122.820 0.034 0.000 2.644 52 A HA 0.714 5.040 4.320 0.011 0.000 0.343 52 A C -0.277 177.337 177.584 0.050 0.000 1.324 52 A CA -0.509 51.553 52.037 0.042 0.000 0.846 52 A CB 0.206 19.223 19.000 0.029 0.000 1.128 52 A HN 1.171 nan 8.150 nan 0.000 0.484 53 V N 3.820 123.770 119.914 0.060 0.000 2.599 53 V HA 0.071 4.198 4.120 0.011 0.000 0.300 53 V C -1.881 174.246 176.094 0.054 0.000 1.034 53 V CA -0.523 61.805 62.300 0.046 0.000 1.115 53 V CB 0.541 32.386 31.823 0.038 0.000 0.934 53 V HN 0.672 nan 8.190 nan 0.000 0.485 54 P HA 0.028 nan 4.420 nan 0.000 0.267 54 P C -0.326 177.031 177.300 0.096 0.000 1.200 54 P CA -0.231 62.917 63.100 0.081 0.000 0.772 54 P CB 0.295 32.033 31.700 0.064 0.000 0.855 55 F N 2.291 122.251 119.950 0.016 0.000 2.608 55 F HA 0.270 4.802 4.527 0.008 0.000 0.380 55 F C 1.552 177.360 175.800 0.014 0.000 1.083 55 F CA 1.945 59.955 58.000 0.016 0.000 1.266 55 F CB -0.129 38.880 39.000 0.014 0.000 1.076 55 F HN 0.651 nan 8.300 nan 0.000 0.574 56 G N 4.819 113.347 108.800 -0.454 0.000 2.175 56 G HA2 -0.250 3.716 3.960 0.011 0.000 0.244 56 G HA3 -0.250 3.716 3.960 0.011 0.000 0.244 56 G C -0.151 174.669 174.900 -0.134 0.000 0.982 56 G CA 0.177 45.139 45.100 -0.231 0.000 0.641 56 G HN 0.632 nan 8.290 nan 0.000 0.527 57 M N -0.776 118.750 119.600 -0.123 0.000 2.755 57 M HA 0.793 5.280 4.480 0.011 0.000 0.298 57 M C -0.703 175.550 176.300 -0.078 0.000 1.251 57 M CA -1.108 54.150 55.300 -0.070 0.000 0.817 57 M CB 2.720 35.304 32.600 -0.027 0.000 1.760 57 M HN 0.253 nan 8.290 nan 0.000 0.473 58 V N 0.147 120.031 119.914 -0.051 0.000 2.841 58 V HA 0.859 4.985 4.120 0.011 0.000 0.310 58 V C -0.762 175.315 176.094 -0.029 0.000 1.090 58 V CA -0.285 61.990 62.300 -0.042 0.000 0.930 58 V CB 2.222 34.020 31.823 -0.042 0.000 1.014 58 V HN 0.914 nan 8.190 nan 0.000 0.425 59 G N 5.101 113.888 108.800 -0.021 0.000 2.389 59 G HA2 0.675 4.642 3.960 0.011 0.000 0.317 59 G HA3 0.675 4.642 3.960 0.011 0.000 0.317 59 G C -1.352 173.528 174.900 -0.034 0.000 1.137 59 G CA -0.580 44.505 45.100 -0.026 0.000 0.870 59 G HN 0.769 nan 8.290 nan 0.000 0.496 60 L N 1.737 122.921 121.223 -0.065 0.000 2.406 60 L HA 0.355 4.702 4.340 0.011 0.000 0.272 60 L C -0.528 176.288 176.870 -0.090 0.000 0.980 60 L CA -0.983 53.828 54.840 -0.049 0.000 0.831 60 L CB 2.516 44.550 42.059 -0.043 0.000 1.253 60 L HN 0.200 nan 8.230 nan 0.000 0.406 61 V N 2.695 122.633 119.914 0.040 0.000 2.348 61 V HA 0.337 4.463 4.120 0.011 0.000 0.270 61 V C -0.180 176.040 176.094 0.210 0.000 1.037 61 V CA -0.324 62.008 62.300 0.053 0.000 0.872 61 V CB 0.553 32.394 31.823 0.030 0.000 1.002 61 V HN 0.640 nan 8.190 nan 0.000 0.464 62 H N 5.108 124.165 119.070 -0.021 0.000 2.569 62 H HA 0.422 4.984 4.556 0.010 0.000 0.357 62 H C -2.469 172.846 175.328 -0.022 0.000 1.153 62 H CA -2.372 53.663 56.048 -0.021 0.000 1.193 62 H CB 2.545 32.294 29.762 -0.020 0.000 1.602 62 H HN 0.415 nan 8.280 nan 0.000 0.523 63 P HA 0.072 nan 4.420 nan 0.000 0.272 63 P C -0.437 176.887 177.300 0.039 0.000 1.230 63 P CA -0.258 62.864 63.100 0.038 0.000 0.788 63 P CB 0.837 32.541 31.700 0.006 0.000 0.949 64 R N 0.617 121.128 120.500 0.018 0.000 2.441 64 R HA 0.169 4.516 4.340 0.011 0.000 0.284 64 R C 1.571 177.877 176.300 0.009 0.000 1.070 64 R CA -0.042 56.066 56.100 0.013 0.000 1.047 64 R CB 0.421 30.721 30.300 -0.001 0.000 1.016 64 R HN 0.560 nan 8.270 nan 0.000 0.477 65 S N 1.469 117.175 115.700 0.011 0.000 2.387 65 S HA -0.089 4.387 4.470 0.011 0.000 0.226 65 S C 1.930 176.533 174.600 0.005 0.000 1.026 65 S CA 0.851 59.054 58.200 0.005 0.000 0.972 65 S CB -0.198 63.006 63.200 0.006 0.000 0.814 65 S HN 0.777 nan 8.310 nan 0.000 0.477 66 G N 2.095 110.899 108.800 0.007 0.000 2.421 66 G HA2 -0.028 3.939 3.960 0.011 0.000 0.216 66 G HA3 -0.028 3.939 3.960 0.011 0.000 0.216 66 G C 1.466 176.370 174.900 0.007 0.000 1.171 66 G CA 0.886 45.991 45.100 0.008 0.000 0.775 66 G HN 0.501 nan 8.290 nan 0.000 0.543 67 L N 0.783 122.010 121.223 0.006 0.000 2.131 67 L HA -0.018 4.329 4.340 0.011 0.000 0.210 67 L C 3.367 180.239 176.870 0.003 0.000 1.092 67 L CA 0.809 55.652 54.840 0.006 0.000 0.759 67 L CB -0.313 41.749 42.059 0.005 0.000 0.903 67 L HN 0.307 nan 8.230 nan 0.000 0.435 68 A N -0.813 122.008 122.820 0.001 0.000 1.877 68 A HA -0.246 4.081 4.320 0.011 0.000 0.216 68 A C 2.457 180.040 177.584 -0.002 0.000 1.186 68 A CA 2.511 54.547 52.037 -0.002 0.000 0.620 68 A CB -0.900 18.097 19.000 -0.005 0.000 0.822 68 A HN 0.342 nan 8.150 nan 0.000 0.443 69 T N -1.486 113.067 114.554 -0.000 0.000 2.851 69 T HA -0.056 4.300 4.350 0.011 0.000 0.262 69 T C 2.114 176.816 174.700 0.002 0.000 1.043 69 T CA 1.172 63.272 62.100 -0.000 0.000 1.140 69 T CB -0.230 68.638 68.868 0.000 0.000 0.872 69 T HN 0.466 nan 8.240 nan 0.000 0.446 70 R N 0.383 120.885 120.500 0.004 0.000 2.090 70 R HA 0.016 4.363 4.340 0.011 0.000 0.228 70 R C 2.113 178.417 176.300 0.006 0.000 1.110 70 R CA 1.735 57.838 56.100 0.006 0.000 0.973 70 R CB -0.115 30.191 30.300 0.009 0.000 0.869 70 R HN 0.511 nan 8.270 nan 0.000 0.440 71 V N -5.142 114.775 119.914 0.005 0.000 3.382 71 V HA 0.462 4.588 4.120 0.011 0.000 0.296 71 V C 0.692 176.787 176.094 0.001 0.000 1.529 71 V CA 0.316 62.619 62.300 0.004 0.000 1.048 71 V CB 0.669 32.495 31.823 0.006 0.000 0.878 71 V HN 0.361 nan 8.190 nan 0.000 0.442 72 G N 1.206 110.005 108.800 -0.000 0.000 2.147 72 G HA2 -0.238 3.728 3.960 0.011 0.000 0.244 72 G HA3 -0.238 3.728 3.960 0.011 0.000 0.244 72 G C -0.277 174.621 174.900 -0.003 0.000 1.005 72 G CA 0.381 45.480 45.100 -0.002 0.000 0.713 72 G HN 0.830 nan 8.290 nan 0.000 0.515 73 L N 1.237 122.459 121.223 -0.002 0.000 2.410 73 L HA 0.757 5.104 4.340 0.011 0.000 0.273 73 L C 0.500 177.367 176.870 -0.004 0.000 1.152 73 L CA 0.954 55.792 54.840 -0.003 0.000 0.855 73 L CB 1.443 43.501 42.059 -0.001 0.000 1.129 73 L HN 0.328 nan 8.230 nan 0.000 0.463 74 S N 4.168 119.864 115.700 -0.005 0.000 2.806 74 S HA 0.738 5.214 4.470 0.011 0.000 0.306 74 S C -1.023 173.574 174.600 -0.005 0.000 1.167 74 S CA -0.710 57.486 58.200 -0.007 0.000 0.847 74 S CB 0.941 64.134 63.200 -0.011 0.000 1.216 74 S HN 0.475 nan 8.310 nan 0.000 0.532 75 I N 2.116 122.681 120.570 -0.007 0.000 2.478 75 I HA 0.323 4.499 4.170 0.011 0.000 0.287 75 I C 0.824 176.936 176.117 -0.008 0.000 1.042 75 I CA -0.620 60.678 61.300 -0.004 0.000 1.067 75 I CB 2.117 40.118 38.000 0.002 0.000 1.233 75 I HN 0.461 nan 8.210 nan 0.000 0.431 76 V N 4.347 124.256 119.914 -0.007 0.000 2.295 76 V HA -0.227 3.899 4.120 0.011 0.000 0.246 76 V C 1.730 177.819 176.094 -0.010 0.000 1.049 76 V CA 1.966 64.261 62.300 -0.008 0.000 1.024 76 V CB -0.619 31.201 31.823 -0.006 0.000 0.648 76 V HN 0.952 nan 8.190 nan 0.000 0.447 77 N N -0.301 118.392 118.700 -0.010 0.000 2.295 77 N HA 0.034 4.781 4.740 0.011 0.000 0.221 77 N C 0.481 175.984 175.510 -0.013 0.000 1.129 77 N CA 0.164 53.207 53.050 -0.012 0.000 0.836 77 N CB 0.179 38.656 38.487 -0.016 0.000 1.040 77 N HN 0.323 nan 8.380 nan 0.000 0.494 78 S N 2.387 118.078 115.700 -0.016 0.000 2.560 78 S HA 0.160 4.637 4.470 0.011 0.000 0.284 78 S C -2.085 172.490 174.600 -0.042 0.000 1.327 78 S CA -0.837 57.349 58.200 -0.024 0.000 1.055 78 S CB 0.100 63.275 63.200 -0.042 0.000 0.868 78 S HN 0.294 nan 8.310 nan 0.000 0.506 79 P HA 0.271 nan 4.420 nan 0.000 0.281 79 P C -0.027 177.298 177.300 0.041 0.000 1.252 79 P CA -0.377 62.734 63.100 0.018 0.000 0.778 79 P CB 0.446 32.162 31.700 0.027 0.000 0.895 80 G N 2.133 110.965 108.800 0.053 0.000 2.398 80 G HA2 0.321 4.287 3.960 0.011 0.000 0.246 80 G HA3 0.321 4.287 3.960 0.011 0.000 0.246 80 G C -0.372 174.529 174.900 0.001 0.000 1.289 80 G CA -0.138 44.968 45.100 0.010 0.000 0.869 80 G HN 0.446 nan 8.290 nan 0.000 0.543 81 T N 3.842 118.375 114.554 -0.034 0.000 2.874 81 T HA 0.290 4.647 4.350 0.011 0.000 0.321 81 T C 0.163 174.814 174.700 -0.081 0.000 1.075 81 T CA -0.387 61.688 62.100 -0.041 0.000 0.966 81 T CB 0.654 69.500 68.868 -0.036 0.000 1.001 81 T HN 0.253 nan 8.240 nan 0.000 0.476 82 I N 3.803 124.333 120.570 -0.066 0.000 2.301 82 I HA 0.242 4.418 4.170 0.011 0.000 0.292 82 I C 0.569 176.666 176.117 -0.033 0.000 1.046 82 I CA -0.868 60.386 61.300 -0.077 0.000 1.282 82 I CB 0.354 38.345 38.000 -0.015 0.000 1.409 82 I HN 0.506 nan 8.210 nan 0.000 0.484 83 D N 4.862 125.241 120.400 -0.035 0.000 2.362 83 D HA 0.176 4.823 4.640 0.011 0.000 0.242 83 D C 1.090 177.426 176.300 0.060 0.000 1.132 83 D CA -0.104 53.898 54.000 0.004 0.000 0.907 83 D CB 1.706 42.514 40.800 0.013 0.000 1.195 83 D HN 0.589 nan 8.370 nan 0.000 0.429 84 A N 2.029 124.862 122.820 0.021 0.000 1.978 84 A HA -0.103 4.224 4.320 0.011 0.000 0.220 84 A C 1.938 179.590 177.584 0.113 0.000 1.170 84 A CA 1.860 53.928 52.037 0.052 0.000 0.636 84 A CB -0.567 18.429 19.000 -0.006 0.000 0.810 84 A HN 0.645 nan 8.150 nan 0.000 0.448 85 G N -2.733 106.143 108.800 0.127 0.000 2.813 85 G HA2 0.142 4.109 3.960 0.011 0.000 0.209 85 G HA3 0.142 4.109 3.960 0.011 0.000 0.209 85 G C 0.370 175.362 174.900 0.154 0.000 1.150 85 G CA 0.000 45.183 45.100 0.137 0.000 0.785 85 G HN 0.434 nan 8.290 nan 0.000 0.535 86 Y N 1.759 122.076 120.300 0.028 0.000 2.465 86 Y HA 0.341 4.894 4.550 0.005 0.000 0.331 86 Y C 1.076 176.989 175.900 0.021 0.000 1.102 86 Y CA -0.709 57.403 58.100 0.021 0.000 1.358 86 Y CB 0.779 39.248 38.460 0.015 0.000 1.213 86 Y HN -0.078 nan 8.280 nan 0.000 0.525 87 R N 3.928 124.156 120.500 -0.453 0.000 2.535 87 R HA 0.245 4.591 4.340 0.011 0.000 0.323 87 R C 0.568 176.514 176.300 -0.590 0.000 0.979 87 R CA 0.326 56.194 56.100 -0.386 0.000 1.120 87 R CB 0.469 30.663 30.300 -0.177 0.000 1.306 87 R HN 0.838 nan 8.270 nan 0.000 0.540 88 G N 0.690 108.726 108.800 -1.273 0.000 2.563 88 G HA2 0.097 4.064 3.960 0.011 0.000 0.283 88 G HA3 0.097 4.064 3.960 0.011 0.000 0.283 88 G C -0.587 174.064 174.900 -0.415 0.000 1.309 88 G CA -0.407 44.215 45.100 -0.797 0.000 1.022 88 G HN 0.105 nan 8.290 nan 0.000 0.501 89 E N -0.537 119.626 120.200 -0.062 0.000 2.360 89 E HA 0.093 4.449 4.350 0.011 0.000 0.269 89 E C 0.226 176.971 176.600 0.241 0.000 1.022 89 E CA -0.583 55.861 56.400 0.074 0.000 0.887 89 E CB 0.408 30.145 29.700 0.062 0.000 0.990 89 E HN 0.074 nan 8.360 nan 0.000 0.426 90 I N 4.731 125.426 120.570 0.207 0.000 2.533 90 I HA 0.061 4.237 4.170 0.011 0.000 0.284 90 I C 0.406 176.592 176.117 0.114 0.000 1.109 90 I CA 0.523 61.936 61.300 0.189 0.000 1.412 90 I CB 0.300 38.378 38.000 0.130 0.000 1.396 90 I HN 0.525 nan 8.210 nan 0.000 0.543 91 K N 4.811 125.262 120.400 0.084 0.000 2.340 91 K HA 0.758 5.085 4.320 0.011 0.000 0.244 91 K C -1.166 175.450 176.600 0.027 0.000 0.973 91 K CA -0.846 55.473 56.287 0.053 0.000 0.828 91 K CB 2.817 35.348 32.500 0.052 0.000 1.226 91 K HN 0.243 nan 8.250 nan 0.000 0.437 92 V N 1.258 121.186 119.914 0.023 0.000 2.487 92 V HA 0.361 4.487 4.120 0.011 0.000 0.298 92 V C -0.489 175.610 176.094 0.009 0.000 1.028 92 V CA -0.986 61.322 62.300 0.014 0.000 0.860 92 V CB 1.522 33.355 31.823 0.016 0.000 0.991 92 V HN 0.909 nan 8.190 nan 0.000 0.427 93 A N 6.555 129.377 122.820 0.003 0.000 3.004 93 A HA 0.561 4.887 4.320 0.011 0.000 0.286 93 A C 0.032 177.616 177.584 0.000 0.000 1.632 93 A CA -0.197 51.841 52.037 0.001 0.000 1.339 93 A CB -0.577 18.421 19.000 -0.004 0.000 1.136 93 A HN 0.804 nan 8.150 nan 0.000 0.577 94 L N 1.447 122.671 121.223 0.001 0.000 2.439 94 L HA 0.430 4.776 4.340 0.011 0.000 0.269 94 L C 0.175 177.043 176.870 -0.003 0.000 1.179 94 L CA 0.155 54.994 54.840 -0.001 0.000 0.828 94 L CB 0.901 42.959 42.059 -0.001 0.000 1.106 94 L HN 0.642 nan 8.230 nan 0.000 0.467 95 I N 2.086 122.654 120.570 -0.004 0.000 2.722 95 I HA 0.280 4.456 4.170 0.011 0.000 0.295 95 I C -0.940 175.174 176.117 -0.006 0.000 1.161 95 I CA -0.619 60.678 61.300 -0.005 0.000 1.032 95 I CB 2.226 40.223 38.000 -0.005 0.000 1.244 95 I HN 0.514 nan 8.210 nan 0.000 0.421 96 N N 7.286 125.982 118.700 -0.006 0.000 2.500 96 N HA 0.317 5.063 4.740 0.011 0.000 0.236 96 N C -0.093 175.414 175.510 -0.005 0.000 1.022 96 N CA -0.197 52.849 53.050 -0.006 0.000 0.935 96 N CB 0.734 39.217 38.487 -0.006 0.000 1.147 96 N HN 0.678 nan 8.380 nan 0.000 0.512 97 L N 1.244 122.464 121.223 -0.005 0.000 2.611 97 L HA 0.203 4.549 4.340 0.011 0.000 0.229 97 L C 0.409 177.277 176.870 -0.003 0.000 1.137 97 L CA -0.116 54.722 54.840 -0.004 0.000 0.901 97 L CB -0.340 41.716 42.059 -0.005 0.000 1.098 97 L HN 0.460 nan 8.230 nan 0.000 0.456 98 D N 0.706 121.105 120.400 -0.003 0.000 2.341 98 D HA 0.095 4.741 4.640 0.011 0.000 0.245 98 D C -1.384 174.916 176.300 -0.001 0.000 1.106 98 D CA -1.485 52.514 54.000 -0.002 0.000 0.905 98 D CB 1.404 42.204 40.800 -0.001 0.000 1.202 98 D HN -0.124 nan 8.370 nan 0.000 0.426 99 P HA 0.114 nan 4.420 nan 0.000 0.240 99 P C -0.125 177.175 177.300 -0.000 0.000 1.190 99 P CA 0.452 63.551 63.100 -0.000 0.000 0.781 99 P CB 0.608 32.309 31.700 0.000 0.000 0.931 100 A N -1.229 121.591 122.820 0.000 0.000 2.167 100 A HA 0.595 4.921 4.320 0.011 0.000 0.184 100 A C 0.966 178.550 177.584 0.001 0.000 1.675 100 A CA 0.424 52.462 52.037 0.001 0.000 1.215 100 A CB -0.165 18.836 19.000 0.002 0.000 1.427 100 A HN 0.159 nan 8.150 nan 0.000 0.457 101 A N 1.444 124.265 122.820 0.001 0.000 2.276 101 A HA 0.708 5.034 4.320 0.011 0.000 0.316 101 A C -2.938 174.645 177.584 -0.001 0.000 1.229 101 A CA -1.540 50.498 52.037 0.001 0.000 0.851 101 A CB 0.162 19.164 19.000 0.003 0.000 1.165 101 A HN 0.145 nan 8.150 nan 0.000 0.513 102 P HA 0.352 nan 4.420 nan 0.000 0.274 102 P C -0.761 176.535 177.300 -0.008 0.000 1.237 102 P CA -0.065 63.031 63.100 -0.006 0.000 0.793 102 P CB 0.595 32.291 31.700 -0.008 0.000 0.977 103 I N 1.174 121.736 120.570 -0.014 0.000 2.354 103 I HA 0.265 4.442 4.170 0.011 0.000 0.292 103 I C -0.492 175.602 176.117 -0.038 0.000 0.989 103 I CA -0.899 60.391 61.300 -0.017 0.000 1.188 103 I CB 1.626 39.617 38.000 -0.014 0.000 1.342 103 I HN -0.059 nan 8.210 nan 0.000 0.457 104 V N 7.364 127.247 119.914 -0.051 0.000 2.370 104 V HA 0.332 4.458 4.120 0.011 0.000 0.283 104 V C 0.033 176.035 176.094 -0.153 0.000 1.023 104 V CA -0.648 61.577 62.300 -0.126 0.000 0.857 104 V CB 1.809 33.546 31.823 -0.144 0.000 0.985 104 V HN 0.384 nan 8.190 nan 0.000 0.443 105 V N 5.278 125.084 119.914 -0.180 0.000 2.435 105 V HA 0.458 4.584 4.120 0.011 0.000 0.290 105 V C -0.173 175.779 176.094 -0.237 0.000 1.030 105 V CA -0.640 61.584 62.300 -0.125 0.000 0.881 105 V CB 1.333 33.127 31.823 -0.048 0.000 0.983 105 V HN 0.784 nan 8.190 nan 0.000 0.445 106 H N 3.660 122.748 119.070 0.030 0.000 2.479 106 H HA 0.378 4.940 4.556 0.011 0.000 0.335 106 H C 0.312 175.666 175.328 0.043 0.000 1.142 106 H CA -0.720 55.347 56.048 0.031 0.000 1.234 106 H CB 1.397 31.176 29.762 0.028 0.000 1.503 106 H HN 0.570 nan 8.280 nan 0.000 0.510 107 R N 0.670 121.267 120.500 0.161 0.000 2.523 107 R HA -0.016 4.331 4.340 0.011 0.000 0.281 107 R C 0.723 177.094 176.300 0.119 0.000 0.969 107 R CA 1.392 57.560 56.100 0.113 0.000 1.093 107 R CB -0.218 30.128 30.300 0.077 0.000 0.917 107 R HN 1.046 nan 8.270 nan 0.000 0.408 108 G N 2.954 111.832 108.800 0.131 0.000 2.195 108 G HA2 -0.230 3.736 3.960 0.011 0.000 0.246 108 G HA3 -0.230 3.736 3.960 0.011 0.000 0.246 108 G C -0.376 174.696 174.900 0.287 0.000 0.984 108 G CA 0.212 45.403 45.100 0.152 0.000 0.633 108 G HN 0.691 nan 8.290 nan 0.000 0.525 109 D N 0.473 121.006 120.400 0.221 0.000 2.372 109 D HA 0.429 5.075 4.640 0.011 0.000 0.243 109 D C 0.960 177.337 176.300 0.128 0.000 1.121 109 D CA 0.025 54.127 54.000 0.170 0.000 0.898 109 D CB 0.451 41.325 40.800 0.124 0.000 1.202 109 D HN 0.319 nan 8.370 nan 0.000 0.428 110 R N 1.712 122.215 120.500 0.005 0.000 2.196 110 R HA 0.280 4.626 4.340 0.011 0.000 0.340 110 R C 0.875 177.127 176.300 -0.080 0.000 1.043 110 R CA -0.153 55.847 56.100 -0.167 0.000 0.883 110 R CB 0.474 30.618 30.300 -0.260 0.000 1.078 110 R HN 0.502 nan 8.270 nan 0.000 0.462 111 I N -1.350 119.180 120.570 -0.066 0.000 4.082 111 I HA 0.500 4.676 4.170 0.011 0.000 0.337 111 I C 0.253 176.355 176.117 -0.025 0.000 1.352 111 I CA -0.222 61.063 61.300 -0.025 0.000 1.097 111 I CB 0.801 38.802 38.000 0.001 0.000 1.048 111 I HN 0.426 nan 8.210 nan 0.000 0.393 112 A N 1.530 124.323 122.820 -0.045 0.000 2.483 112 A HA 0.677 5.003 4.320 0.011 0.000 0.294 112 A C -1.707 175.850 177.584 -0.046 0.000 1.077 112 A CA -0.671 51.352 52.037 -0.023 0.000 0.633 112 A CB 0.977 19.974 19.000 -0.005 0.000 1.318 112 A HN 0.377 nan 8.150 nan 0.000 0.455 113 Q N -0.145 119.640 119.800 -0.025 0.000 2.389 113 Q HA 0.778 5.125 4.340 0.011 0.000 0.277 113 Q C -1.862 174.090 176.000 -0.080 0.000 1.082 113 Q CA -0.863 54.907 55.803 -0.056 0.000 0.810 113 Q CB 2.129 30.841 28.738 -0.045 0.000 1.374 113 Q HN 0.990 nan 8.270 nan 0.000 0.422 114 L N 2.472 123.639 121.223 -0.093 0.000 2.305 114 L HA 0.502 4.848 4.340 0.011 0.000 0.284 114 L C -1.858 174.930 176.870 -0.138 0.000 1.013 114 L CA -0.502 54.274 54.840 -0.106 0.000 0.819 114 L CB 1.408 43.436 42.059 -0.052 0.000 1.227 114 L HN 0.702 nan 8.230 nan 0.000 0.417 115 L N 5.220 126.314 121.223 -0.215 0.000 2.352 115 L HA 0.709 5.055 4.340 0.011 0.000 0.269 115 L C -0.555 176.247 176.870 -0.114 0.000 1.034 115 L CA -0.512 54.215 54.840 -0.187 0.000 0.806 115 L CB 2.059 43.940 42.059 -0.297 0.000 1.244 115 L HN 0.321 nan 8.230 nan 0.000 0.447 116 V N 1.546 121.416 119.914 -0.073 0.000 2.588 116 V HA 0.593 4.719 4.120 0.011 0.000 0.304 116 V C -0.505 175.568 176.094 -0.035 0.000 1.042 116 V CA -0.635 61.639 62.300 -0.044 0.000 0.877 116 V CB 1.682 33.491 31.823 -0.024 0.000 0.996 116 V HN 0.759 nan 8.190 nan 0.000 0.425 117 Q N 2.681 122.463 119.800 -0.030 0.000 2.456 117 Q HA 0.575 4.922 4.340 0.011 0.000 0.283 117 Q C -0.817 175.169 176.000 -0.023 0.000 1.084 117 Q CA -1.045 54.745 55.803 -0.022 0.000 0.801 117 Q CB 3.153 31.880 28.738 -0.018 0.000 1.434 117 Q HN 0.612 nan 8.270 nan 0.000 0.419 118 R N 0.274 120.763 120.500 -0.018 0.000 2.694 118 R HA 0.368 4.715 4.340 0.011 0.000 0.268 118 R C -0.599 175.682 176.300 -0.032 0.000 1.061 118 R CA -0.081 56.004 56.100 -0.024 0.000 1.133 118 R CB 0.691 30.983 30.300 -0.013 0.000 1.020 118 R HN 0.289 nan 8.270 nan 0.000 0.475 119 V N 1.758 121.643 119.914 -0.049 0.000 2.876 119 V HA 0.191 4.317 4.120 0.011 0.000 0.312 119 V C -0.999 175.062 176.094 -0.055 0.000 1.085 119 V CA -0.818 61.450 62.300 -0.053 0.000 0.945 119 V CB 2.308 34.090 31.823 -0.069 0.000 1.017 119 V HN 0.661 nan 8.190 nan 0.000 0.428 120 E N 5.250 125.426 120.200 -0.040 0.000 2.194 120 E HA 0.306 4.662 4.350 0.011 0.000 0.284 120 E C -0.757 175.819 176.600 -0.041 0.000 1.035 120 E CA -0.120 56.261 56.400 -0.031 0.000 0.836 120 E CB 1.370 31.061 29.700 -0.016 0.000 1.070 120 E HN 0.514 nan 8.360 nan 0.000 0.401 121 L N 4.196 125.392 121.223 -0.044 0.000 2.328 121 L HA 0.133 4.479 4.340 0.011 0.000 0.280 121 L C 0.424 177.292 176.870 -0.003 0.000 1.111 121 L CA -0.788 54.025 54.840 -0.045 0.000 0.909 121 L CB 0.222 42.228 42.059 -0.087 0.000 1.277 121 L HN 0.248 nan 8.230 nan 0.000 0.433 122 V N 0.393 120.306 119.914 -0.001 0.000 2.834 122 V HA 0.339 4.465 4.120 0.011 0.000 0.301 122 V C 0.082 176.188 176.094 0.021 0.000 1.066 122 V CA -0.676 61.631 62.300 0.012 0.000 1.052 122 V CB 1.647 33.477 31.823 0.011 0.000 1.021 122 V HN 0.768 nan 8.190 nan 0.000 0.480 123 E N 3.383 123.598 120.200 0.026 0.000 2.092 123 E HA 0.453 4.809 4.350 0.011 0.000 0.271 123 E C -0.820 175.797 176.600 0.029 0.000 0.919 123 E CA -0.680 55.737 56.400 0.029 0.000 0.760 123 E CB 1.170 30.888 29.700 0.030 0.000 1.106 123 E HN 0.813 nan 8.360 nan 0.000 0.408 124 L N 4.034 125.274 121.223 0.028 0.000 2.416 124 L HA 0.199 4.546 4.340 0.011 0.000 0.272 124 L C -0.446 176.442 176.870 0.029 0.000 1.161 124 L CA -0.490 54.368 54.840 0.031 0.000 0.845 124 L CB 1.006 43.082 42.059 0.028 0.000 1.119 124 L HN 0.391 nan 8.230 nan 0.000 0.464 125 V N 3.132 123.067 119.914 0.035 0.000 2.325 125 V HA 0.176 4.302 4.120 0.011 0.000 0.280 125 V C 0.131 176.239 176.094 0.024 0.000 1.016 125 V CA -0.659 61.658 62.300 0.029 0.000 0.818 125 V CB 1.259 33.103 31.823 0.035 0.000 1.019 125 V HN 0.716 nan 8.190 nan 0.000 0.434 126 E N 3.784 123.989 120.200 0.008 0.000 2.344 126 E HA 0.443 4.799 4.350 0.011 0.000 0.270 126 E C -0.481 176.103 176.600 -0.027 0.000 1.021 126 E CA -0.239 56.154 56.400 -0.011 0.000 0.887 126 E CB 1.329 31.020 29.700 -0.014 0.000 0.997 126 E HN 0.659 nan 8.360 nan 0.000 0.429 127 V N 1.024 120.901 119.914 -0.062 0.000 3.001 127 V HA 0.371 4.497 4.120 0.011 0.000 0.314 127 V C 0.481 176.495 176.094 -0.132 0.000 1.099 127 V CA -0.649 61.602 62.300 -0.082 0.000 0.989 127 V CB 1.856 33.636 31.823 -0.072 0.000 1.040 127 V HN 0.645 nan 8.190 nan 0.000 0.434 128 S N 1.219 116.854 115.700 -0.108 0.000 2.446 128 S HA 0.195 4.671 4.470 0.011 0.000 0.225 128 S C 0.704 175.205 174.600 -0.164 0.000 1.016 128 S CA 0.881 59.014 58.200 -0.112 0.000 0.943 128 S CB -0.243 62.917 63.200 -0.067 0.000 0.786 128 S HN 1.416 nan 8.310 nan 0.000 0.508 129 S N -0.862 114.722 115.700 -0.193 0.000 2.567 129 S HA 0.512 4.989 4.470 0.011 0.000 0.270 129 S C -0.082 174.392 174.600 -0.210 0.000 1.152 129 S CA -0.744 57.309 58.200 -0.246 0.000 0.835 129 S CB 0.057 63.198 63.200 -0.098 0.000 1.115 129 S HN -0.018 nan 8.310 nan 0.000 0.459 130 F N 1.468 121.422 119.950 0.007 0.000 2.293 130 F HA 0.029 4.562 4.527 0.010 0.000 0.300 130 F C 1.951 177.755 175.800 0.006 0.000 1.086 130 F CA 1.084 59.088 58.000 0.007 0.000 1.375 130 F CB -0.749 38.256 39.000 0.007 0.000 1.045 130 F HN 0.574 nan 8.300 nan 0.000 0.516 131 D N 0.172 120.664 120.400 0.153 0.000 2.133 131 D HA -0.210 4.437 4.640 0.011 0.000 0.195 131 D C 2.215 178.550 176.300 0.059 0.000 0.997 131 D CA 1.312 55.364 54.000 0.087 0.000 0.840 131 D CB -0.437 40.397 40.800 0.056 0.000 0.947 131 D HN 0.313 nan 8.370 nan 0.000 0.452 132 E N 0.196 120.417 120.200 0.036 0.000 2.150 132 E HA -0.095 4.262 4.350 0.011 0.000 0.193 132 E C 1.597 178.216 176.600 0.031 0.000 0.985 132 E CA 0.810 57.221 56.400 0.018 0.000 0.814 132 E CB 0.018 29.713 29.700 -0.008 0.000 0.752 132 E HN 0.183 nan 8.360 nan 0.000 0.466 133 A N 0.049 122.903 122.820 0.057 0.000 2.235 133 A HA 0.185 4.512 4.320 0.011 0.000 0.208 133 A C 1.534 179.157 177.584 0.065 0.000 1.172 133 A CA 0.968 53.048 52.037 0.070 0.000 0.786 133 A CB -0.435 18.638 19.000 0.120 0.000 0.804 133 A HN 0.355 nan 8.150 nan 0.000 0.479 134 G N -0.721 108.115 108.800 0.060 0.000 2.249 134 G HA2 -0.235 3.731 3.960 0.011 0.000 0.273 134 G HA3 -0.235 3.731 3.960 0.011 0.000 0.273 134 G C 0.017 174.948 174.900 0.051 0.000 1.036 134 G CA 0.432 45.561 45.100 0.048 0.000 0.824 134 G HN 0.469 nan 8.290 nan 0.000 0.504 135 L N 0.242 121.510 121.223 0.075 0.000 2.397 135 L HA 0.594 4.941 4.340 0.011 0.000 0.271 135 L C 1.250 178.140 176.870 0.033 0.000 1.148 135 L CA -0.145 54.726 54.840 0.051 0.000 0.825 135 L CB 1.062 43.158 42.059 0.061 0.000 1.117 135 L HN 0.377 nan 8.230 nan 0.000 0.456 136 A N 2.206 125.031 122.820 0.009 0.000 2.386 136 A HA 0.554 4.881 4.320 0.011 0.000 0.248 136 A C 0.651 178.231 177.584 -0.006 0.000 1.082 136 A CA 0.076 52.115 52.037 0.004 0.000 0.789 136 A CB 0.095 19.092 19.000 -0.004 0.000 1.025 136 A HN 0.878 nan 8.150 nan 0.000 0.490 137 S N 0.209 115.909 115.700 0.001 0.000 2.566 137 S HA 0.467 4.944 4.470 0.011 0.000 0.280 137 S C 0.677 175.264 174.600 -0.022 0.000 1.343 137 S CA 0.701 58.899 58.200 -0.005 0.000 1.036 137 S CB -0.258 62.945 63.200 0.005 0.000 0.866 137 S HN 1.721 nan 8.310 nan 0.000 0.526 138 T N -1.539 112.996 114.554 -0.032 0.000 2.924 138 T HA 0.585 4.942 4.350 0.011 0.000 0.291 138 T C 1.039 175.722 174.700 -0.028 0.000 1.045 138 T CA 0.074 62.151 62.100 -0.039 0.000 1.015 138 T CB 1.218 70.046 68.868 -0.065 0.000 1.103 138 T HN 0.565 nan 8.240 nan 0.000 0.496 139 S N 0.069 115.753 115.700 -0.027 0.000 2.370 139 S HA -0.170 4.306 4.470 0.011 0.000 0.226 139 S C 2.080 176.668 174.600 -0.020 0.000 1.033 139 S CA 1.688 59.876 58.200 -0.020 0.000 1.011 139 S CB -0.618 62.570 63.200 -0.021 0.000 0.852 139 S HN 0.785 nan 8.310 nan 0.000 0.457 140 R N 0.235 120.717 120.500 -0.030 0.000 2.092 140 R HA 0.088 4.435 4.340 0.011 0.000 0.231 140 R C 1.736 178.025 176.300 -0.018 0.000 1.119 140 R CA 1.257 57.340 56.100 -0.028 0.000 0.970 140 R CB -0.933 29.341 30.300 -0.043 0.000 0.864 140 R HN 0.495 nan 8.270 nan 0.000 0.440 141 G N 0.973 109.760 108.800 -0.022 0.000 2.651 141 G HA2 -0.445 3.522 3.960 0.011 0.000 0.315 141 G HA3 -0.445 3.522 3.960 0.011 0.000 0.315 141 G C 0.102 175.002 174.900 0.001 0.000 1.258 141 G CA 0.781 45.875 45.100 -0.010 0.000 1.002 141 G HN 0.667 nan 8.290 nan 0.000 0.551 142 D N 1.681 122.098 120.400 0.028 0.000 2.358 142 D HA 0.415 5.061 4.640 0.011 0.000 0.224 142 D C 1.109 177.444 176.300 0.058 0.000 1.123 142 D CA 0.759 54.789 54.000 0.051 0.000 0.833 142 D CB -0.584 40.258 40.800 0.071 0.000 0.946 142 D HN 0.843 nan 8.370 nan 0.000 0.505 143 G N -0.632 108.189 108.800 0.036 0.000 2.378 143 G HA2 0.495 4.462 3.960 0.011 0.000 0.255 143 G HA3 0.495 4.462 3.960 0.011 0.000 0.255 143 G C 0.214 175.132 174.900 0.030 0.000 1.270 143 G CA -0.003 45.121 45.100 0.040 0.000 0.876 143 G HN 0.428 nan 8.290 nan 0.000 0.521 144 G N 0.019 108.860 108.800 0.069 0.000 2.619 144 G HA2 0.473 4.439 3.960 0.011 0.000 0.305 144 G HA3 0.473 4.439 3.960 0.011 0.000 0.305 144 G C -0.766 174.188 174.900 0.089 0.000 1.330 144 G CA -0.796 44.298 45.100 -0.010 0.000 0.789 144 G HN 0.853 nan 8.290 nan 0.000 0.487 145 W N -0.542 120.754 121.300 -0.006 0.000 5.963 145 W HA -0.034 4.631 4.660 0.010 0.000 0.400 145 W C 1.553 178.070 176.519 -0.004 0.000 1.530 145 W CA 1.186 58.527 57.345 -0.007 0.000 1.004 145 W CB -1.217 28.241 29.460 -0.004 0.000 2.706 145 W HN 2.285 nan 8.180 nan 0.000 1.495 146 G N -1.690 107.154 108.800 0.073 0.000 2.159 146 G HA2 -0.336 3.630 3.960 0.011 0.000 0.227 146 G HA3 -0.336 3.630 3.960 0.011 0.000 0.227 146 G C 1.091 176.023 174.900 0.053 0.000 0.986 146 G CA 0.421 45.558 45.100 0.062 0.000 0.651 146 G HN 1.066 nan 8.290 nan 0.000 0.523 147 S N 0.488 116.217 115.700 0.048 0.000 2.419 147 S HA -0.066 4.410 4.470 0.011 0.000 0.235 147 S C 2.364 176.978 174.600 0.023 0.000 1.019 147 S CA 2.034 60.259 58.200 0.042 0.000 0.982 147 S CB -0.410 62.813 63.200 0.039 0.000 0.789 147 S HN 1.762 nan 8.310 nan 0.000 0.490 148 S N 0.481 116.187 115.700 0.010 0.000 2.593 148 S HA 0.493 4.970 4.470 0.011 0.000 0.217 148 S C 1.319 175.927 174.600 0.013 0.000 0.966 148 S CA 0.270 58.472 58.200 0.004 0.000 0.914 148 S CB -0.943 62.251 63.200 -0.010 0.000 0.776 148 S HN 1.493 nan 8.310 nan 0.000 0.523 149 G N 0.934 109.750 108.800 0.026 0.000 2.593 149 G HA2 0.274 4.241 3.960 0.011 0.000 0.237 149 G HA3 0.274 4.241 3.960 0.011 0.000 0.237 149 G C 0.588 175.515 174.900 0.046 0.000 1.312 149 G CA 0.042 45.164 45.100 0.037 0.000 0.896 149 G HN 1.799 nan 8.290 nan 0.000 0.574 150 G N -1.868 106.963 108.800 0.051 0.000 2.148 150 G HA2 0.192 4.158 3.960 0.011 0.000 0.203 150 G HA3 0.192 4.158 3.960 0.011 0.000 0.203 150 G C 0.073 175.049 174.900 0.126 0.000 0.993 150 G CA 1.513 46.649 45.100 0.061 0.000 0.661 150 G HN 2.331 nan 8.290 nan 0.000 0.518 151 H N -1.564 117.508 119.070 0.004 0.000 3.094 151 H HA 0.499 5.062 4.556 0.011 0.000 0.346 151 H C 0.982 176.315 175.328 0.008 0.000 1.238 151 H CA 0.224 56.276 56.048 0.006 0.000 1.209 151 H CB 1.390 31.157 29.762 0.008 0.000 1.911 151 H HN 0.456 nan 8.280 nan 0.000 0.540 152 A N 2.357 124.931 122.820 -0.410 0.000 2.070 152 A HA -0.152 4.175 4.320 0.011 0.000 0.220 152 A C 2.040 179.609 177.584 -0.026 0.000 1.159 152 A CA 2.006 53.925 52.037 -0.196 0.000 0.656 152 A CB -0.501 18.346 19.000 -0.255 0.000 0.800 152 A HN 0.633 nan 8.150 nan 0.000 0.453 153 S N -1.195 114.589 115.700 0.139 0.000 2.496 153 S HA 0.290 4.766 4.470 0.011 0.000 0.224 153 S C 0.681 175.361 174.600 0.134 0.000 0.996 153 S CA -0.160 58.153 58.200 0.188 0.000 0.927 153 S CB -0.444 62.923 63.200 0.279 0.000 0.774 153 S HN 0.378 nan 8.310 nan 0.000 0.524 154 L N 0.000 121.304 121.223 0.134 0.000 2.949 154 L HA 0.000 4.346 4.340 0.011 0.000 0.249 154 L CA 0.000 54.898 54.840 0.097 0.000 0.813 154 L CB 0.000 42.121 42.059 0.103 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502