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 3ck1_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTAVFRNTV LVRFKHCDAA GIVFYPRYFE XLNDFIEDWF AQALDWPFDA DATA SEQUENCE XHGAGQAGVP TADLHCRFVA PSRLGETLTR ELRVVKLGQS SFTVQVRFXG DATA SEQUENCE PDSGLRLEVT QRLVCVDTDK IAPRPLPDPV RQAXATYVDE TLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.897 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 A N 0.536 123.246 122.820 -0.184 0.000 2.549 3 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 3 A C -1.713 175.869 177.584 -0.003 0.000 1.061 3 A CA -0.472 51.430 52.037 -0.224 0.000 0.690 3 A CB 1.889 20.491 19.000 -0.664 0.000 1.287 3 A HN 0.910 nan 8.150 nan 0.000 0.402 4 V N 1.585 121.599 119.914 0.166 0.000 2.531 4 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 4 V C -0.926 175.413 176.094 0.408 0.000 1.034 4 V CA -0.376 62.102 62.300 0.297 0.000 0.865 4 V CB 1.497 33.412 31.823 0.153 0.000 0.995 4 V HN 0.833 nan 8.190 nan 0.000 0.424 5 F N 5.743 125.869 119.950 0.292 0.000 2.420 5 F HA 0.684 5.211 4.527 0.001 0.000 0.352 5 F C 0.214 176.155 175.800 0.235 0.000 1.108 5 F CA -0.067 58.050 58.000 0.196 0.000 1.162 5 F CB 0.502 39.416 39.000 -0.143 0.000 1.118 5 F HN 0.466 nan 8.300 nan 0.000 0.510 6 R N 5.131 125.430 120.500 -0.335 0.000 2.604 6 R HA 0.449 4.789 4.340 -0.000 0.000 0.281 6 R C -1.726 174.406 176.300 -0.280 0.000 1.020 6 R CA -0.616 55.400 56.100 -0.140 0.000 0.899 6 R CB 1.361 31.619 30.300 -0.069 0.000 1.205 6 R HN 0.921 nan 8.270 nan 0.000 0.450 7 N N -0.064 118.537 118.700 -0.165 0.000 3.277 7 N HA 0.304 5.044 4.740 -0.000 0.000 0.278 7 N C -1.631 173.754 175.510 -0.207 0.000 1.544 7 N CA -0.611 52.347 53.050 -0.153 0.000 0.869 7 N CB 1.585 40.032 38.487 -0.068 0.000 1.584 7 N HN 0.490 nan 8.380 nan 0.000 0.564 8 T N -3.110 111.355 114.554 -0.148 0.000 2.930 8 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 8 T C -1.009 173.608 174.700 -0.137 0.000 1.052 8 T CA -0.824 61.178 62.100 -0.164 0.000 1.017 8 T CB 1.369 70.177 68.868 -0.100 0.000 1.137 8 T HN 0.797 nan 8.240 nan 0.000 0.511 9 V N 1.891 121.718 119.914 -0.145 0.000 2.777 9 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 9 V C -1.337 174.739 176.094 -0.030 0.000 1.112 9 V CA -1.107 61.145 62.300 -0.080 0.000 0.917 9 V CB 1.780 33.531 31.823 -0.119 0.000 1.018 9 V HN 1.078 nan 8.190 nan 0.000 0.426 10 L N 7.267 128.508 121.223 0.029 0.000 2.331 10 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 10 L C -0.232 176.721 176.870 0.138 0.000 1.106 10 L CA 0.428 55.306 54.840 0.062 0.000 0.824 10 L CB 1.513 43.608 42.059 0.060 0.000 1.142 10 L HN 0.534 nan 8.230 nan 0.000 0.443 11 V N 6.869 126.857 119.914 0.124 0.000 2.427 11 V HA 0.366 4.486 4.120 -0.000 0.000 0.268 11 V C 0.628 176.856 176.094 0.223 0.000 1.046 11 V CA -0.256 62.166 62.300 0.203 0.000 0.970 11 V CB 0.250 32.129 31.823 0.093 0.000 1.001 11 V HN 0.769 nan 8.190 nan 0.000 0.476 12 R N 2.451 123.145 120.500 0.323 0.000 2.828 12 R HA 0.401 4.741 4.340 -0.000 0.000 0.264 12 R C 0.747 177.073 176.300 0.045 0.000 1.022 12 R CA -0.817 55.325 56.100 0.070 0.000 1.021 12 R CB 1.075 31.295 30.300 -0.133 0.000 1.163 12 R HN 0.585 nan 8.270 nan 0.000 0.494 13 F N 2.386 122.293 119.950 -0.071 0.000 2.154 13 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 13 F C 2.184 177.935 175.800 -0.082 0.000 1.087 13 F CA 2.011 59.977 58.000 -0.058 0.000 1.274 13 F CB 0.081 39.050 39.000 -0.053 0.000 1.009 13 F HN 0.486 nan 8.300 nan 0.000 0.485 14 K N -1.074 119.309 120.400 -0.027 0.000 2.283 14 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 14 K C 1.380 177.907 176.600 -0.123 0.000 1.048 14 K CA 2.089 58.312 56.287 -0.107 0.000 0.948 14 K CB -0.882 31.536 32.500 -0.137 0.000 0.742 14 K HN 0.444 nan 8.250 nan 0.000 0.458 15 H N -0.538 118.504 119.070 -0.047 0.000 2.544 15 H HA 0.172 4.728 4.556 -0.000 0.000 0.269 15 H C 0.146 175.414 175.328 -0.100 0.000 0.970 15 H CA -0.377 55.631 56.048 -0.067 0.000 1.219 15 H CB 0.357 30.067 29.762 -0.087 0.000 1.421 15 H HN 0.134 nan 8.280 nan 0.000 0.555 16 C N 1.991 121.255 119.300 -0.061 0.000 2.366 16 C HA 0.290 4.750 4.460 -0.000 0.000 0.345 16 C C 0.242 175.106 174.990 -0.210 0.000 1.209 16 C CA -0.959 57.982 59.018 -0.129 0.000 2.050 16 C CB 1.053 28.695 27.740 -0.164 0.000 2.359 16 C HN 0.572 nan 8.230 nan 0.000 0.527 17 D N 0.831 121.135 120.400 -0.160 0.000 2.650 17 D HA 0.547 5.187 4.640 -0.000 0.000 0.255 17 D C 0.543 176.743 176.300 -0.167 0.000 1.135 17 D CA -0.571 53.305 54.000 -0.206 0.000 1.099 17 D CB 0.683 41.350 40.800 -0.222 0.000 1.273 17 D HN 0.422 nan 8.370 nan 0.000 0.628 18 A N -0.860 121.861 122.820 -0.165 0.000 2.209 18 A HA 0.317 4.637 4.320 -0.000 0.000 0.212 18 A C 1.815 179.355 177.584 -0.072 0.000 1.158 18 A CA 1.222 53.191 52.037 -0.113 0.000 0.742 18 A CB -1.058 17.875 19.000 -0.111 0.000 0.790 18 A HN 0.617 nan 8.150 nan 0.000 0.472 19 A N -1.596 121.188 122.820 -0.061 0.000 2.218 19 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 19 A C 1.743 179.310 177.584 -0.028 0.000 1.168 19 A CA 1.089 53.107 52.037 -0.031 0.000 0.804 19 A CB -0.713 18.280 19.000 -0.012 0.000 0.834 19 A HN 1.756 nan 8.150 nan 0.000 0.482 20 G N -0.471 108.303 108.800 -0.044 0.000 2.137 20 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 20 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 20 G C 0.188 175.071 174.900 -0.028 0.000 1.002 20 G CA 0.568 45.645 45.100 -0.039 0.000 0.702 20 G HN 1.340 nan 8.290 nan 0.000 0.515 21 I N -3.877 116.677 120.570 -0.027 0.000 3.457 21 I HA 0.822 4.992 4.170 -0.000 0.000 0.307 21 I C 0.540 176.631 176.117 -0.042 0.000 1.138 21 I CA -1.747 59.543 61.300 -0.017 0.000 0.974 21 I CB 1.393 39.399 38.000 0.009 0.000 1.324 21 I HN -0.132 nan 8.210 nan 0.000 0.485 22 V N 2.265 122.125 119.914 -0.090 0.000 2.599 22 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 22 V C -0.114 175.897 176.094 -0.139 0.000 1.034 22 V CA 0.296 62.457 62.300 -0.232 0.000 1.115 22 V CB 0.123 31.555 31.823 -0.652 0.000 0.934 22 V HN 0.482 nan 8.190 nan 0.000 0.485 23 F N 7.378 127.181 119.950 -0.246 0.000 2.438 23 F HA 0.302 4.829 4.527 0.000 0.000 0.356 23 F C 0.985 176.654 175.800 -0.219 0.000 1.099 23 F CA -1.620 56.267 58.000 -0.190 0.000 1.185 23 F CB 0.460 39.356 39.000 -0.174 0.000 1.115 23 F HN 0.631 nan 8.300 nan 0.000 0.526 24 Y N 5.475 125.495 120.300 -0.466 0.000 2.207 24 Y HA 0.013 4.563 4.550 -0.001 0.000 0.287 24 Y C -1.294 174.379 175.900 -0.378 0.000 1.156 24 Y CA 0.905 58.778 58.100 -0.378 0.000 1.182 24 Y CB -2.592 35.605 38.460 -0.439 0.000 0.979 24 Y HN 0.429 nan 8.280 nan 0.000 0.521 25 P HA -0.156 nan 4.420 nan 0.000 0.219 25 P C 1.193 178.396 177.300 -0.161 0.000 1.146 25 P CA 1.668 64.516 63.100 -0.420 0.000 0.808 25 P CB -0.007 31.294 31.700 -0.665 0.000 0.779 26 R N -1.652 118.690 120.500 -0.264 0.000 2.115 26 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 26 R C 2.127 178.362 176.300 -0.108 0.000 1.111 26 R CA 1.221 57.270 56.100 -0.085 0.000 0.976 26 R CB -1.567 28.727 30.300 -0.011 0.000 0.870 26 R HN 0.326 nan 8.270 nan 0.000 0.445 27 Y N 0.194 120.352 120.300 -0.236 0.000 2.207 27 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 27 Y C 2.084 177.829 175.900 -0.259 0.000 1.156 27 Y CA 1.016 58.930 58.100 -0.310 0.000 1.182 27 Y CB -0.523 37.621 38.460 -0.526 0.000 0.979 27 Y HN -0.094 nan 8.280 nan 0.000 0.521 28 F N 0.020 120.078 119.950 0.180 0.000 2.259 28 F HA -0.050 4.478 4.527 0.000 0.000 0.298 28 F C 1.441 177.327 175.800 0.142 0.000 1.088 28 F CA 0.143 58.222 58.000 0.132 0.000 1.358 28 F CB -0.959 38.096 39.000 0.092 0.000 1.040 28 F HN 0.011 nan 8.300 nan 0.000 0.505 32 N N 0.536 119.437 118.700 0.335 0.000 2.120 32 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 32 N C 1.167 176.809 175.510 0.219 0.000 1.024 32 N CA 2.129 55.344 53.050 0.275 0.000 0.852 32 N CB 0.045 38.674 38.487 0.236 0.000 1.003 32 N HN 0.490 nan 8.380 nan 0.000 0.424 33 D N -0.577 119.952 120.400 0.216 0.000 2.149 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 33 D C 1.492 177.924 176.300 0.220 0.000 0.990 33 D CA 0.673 54.771 54.000 0.163 0.000 0.839 33 D CB -0.412 40.490 40.800 0.171 0.000 0.948 33 D HN 0.301 nan 8.370 nan 0.000 0.460 34 F N 1.197 121.222 119.950 0.124 0.000 2.146 34 F HA -0.041 4.486 4.527 0.001 0.000 0.298 34 F C 2.138 178.061 175.800 0.205 0.000 1.096 34 F CA 0.775 58.872 58.000 0.162 0.000 1.275 34 F CB -0.387 38.691 39.000 0.129 0.000 1.008 34 F HN -0.127 nan 8.300 nan 0.000 0.480 35 I N 0.088 120.757 120.570 0.165 0.000 2.286 35 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 35 I C 2.469 178.678 176.117 0.153 0.000 1.115 35 I CA 1.651 63.081 61.300 0.216 0.000 1.392 35 I CB -0.578 37.656 38.000 0.390 0.000 1.065 35 I HN 0.222 nan 8.210 nan 0.000 0.418 36 E N 1.183 121.272 120.200 -0.186 0.000 2.058 36 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 36 E C 1.655 178.075 176.600 -0.300 0.000 0.997 36 E CA 1.801 57.744 56.400 -0.763 0.000 0.801 36 E CB 0.073 29.331 29.700 -0.737 0.000 0.746 36 E HN 0.398 nan 8.360 nan 0.000 0.450 37 D N -0.144 120.214 120.400 -0.069 0.000 2.104 37 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 37 D C 1.376 177.623 176.300 -0.088 0.000 0.994 37 D CA 0.966 55.006 54.000 0.066 0.000 0.830 37 D CB -0.623 40.371 40.800 0.324 0.000 0.959 37 D HN 0.378 nan 8.370 nan 0.000 0.452 38 W N 0.952 121.868 121.300 -0.640 0.000 2.335 38 W HA -0.213 4.447 4.660 0.000 0.000 0.311 38 W C 2.104 178.206 176.519 -0.695 0.000 1.213 38 W CA 1.223 57.822 57.345 -1.243 0.000 1.274 38 W CB -0.945 27.778 29.460 -1.229 0.000 1.148 38 W HN -0.113 nan 8.180 nan 0.000 0.498 39 F N 0.404 120.100 119.950 -0.423 0.000 2.126 39 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 39 F C 2.579 178.240 175.800 -0.232 0.000 1.096 39 F CA 2.569 60.357 58.000 -0.353 0.000 1.255 39 F CB -1.280 37.678 39.000 -0.070 0.000 0.997 39 F HN -0.028 nan 8.300 nan 0.000 0.479 40 A N -0.917 121.893 122.820 -0.018 0.000 1.897 40 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 40 A C 2.137 179.713 177.584 -0.012 0.000 1.181 40 A CA 1.185 53.229 52.037 0.012 0.000 0.620 40 A CB -0.385 18.622 19.000 0.012 0.000 0.821 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 Q N -0.831 118.948 119.800 -0.035 0.000 2.107 41 Q HA 0.171 4.511 4.340 -0.000 0.000 0.195 41 Q C 2.280 178.278 176.000 -0.004 0.000 0.964 41 Q CA 1.704 57.538 55.803 0.053 0.000 0.833 41 Q CB -0.659 28.226 28.738 0.246 0.000 0.910 41 Q HN 0.584 nan 8.270 nan 0.000 0.465 42 A N 0.061 122.768 122.820 -0.189 0.000 1.956 42 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 42 A C 1.886 179.278 177.584 -0.320 0.000 1.188 42 A CA 0.408 52.327 52.037 -0.197 0.000 0.675 42 A CB -0.103 18.709 19.000 -0.312 0.000 0.845 42 A HN 0.254 nan 8.150 nan 0.000 0.455 43 L N -0.835 120.061 121.223 -0.545 0.000 2.616 43 L HA 0.133 4.472 4.340 -0.000 0.000 0.229 43 L C -0.405 176.337 176.870 -0.213 0.000 1.110 43 L CA -0.029 54.502 54.840 -0.515 0.000 0.884 43 L CB -0.164 41.302 42.059 -0.988 0.000 1.115 43 L HN 0.199 nan 8.230 nan 0.000 0.481 44 D N -0.271 120.065 120.400 -0.106 0.000 2.708 44 D HA -0.236 4.404 4.640 -0.000 0.000 0.236 44 D C -0.601 175.795 176.300 0.161 0.000 1.146 44 D CA 0.804 54.813 54.000 0.014 0.000 0.662 44 D CB -1.032 39.758 40.800 -0.016 0.000 1.059 44 D HN 0.417 nan 8.370 nan 0.000 0.428 45 W N 1.391 122.677 121.300 -0.024 0.000 1.949 45 W HA 0.287 4.946 4.660 -0.002 0.000 0.299 45 W C -2.519 174.122 176.519 0.203 0.000 0.959 45 W CA -2.177 55.217 57.345 0.083 0.000 1.665 45 W CB 0.728 30.253 29.460 0.108 0.000 1.829 45 W HN -0.139 nan 8.180 nan 0.000 0.375 46 P HA -0.002 nan 4.420 nan 0.000 0.269 46 P C 1.074 178.446 177.300 0.119 0.000 1.215 46 P CA 0.159 63.348 63.100 0.148 0.000 0.780 46 P CB 0.986 32.751 31.700 0.108 0.000 0.898 47 F N 1.672 121.560 119.950 -0.105 0.000 2.216 47 F HA -0.181 4.347 4.527 0.002 0.000 0.300 47 F C 2.060 177.864 175.800 0.007 0.000 1.085 47 F CA 1.808 59.758 58.000 -0.084 0.000 1.326 47 F CB -1.247 37.755 39.000 0.004 0.000 1.027 47 F HN 0.356 nan 8.300 nan 0.000 0.497 48 D N 0.008 120.514 120.400 0.176 0.000 2.117 48 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 48 D C 1.382 177.718 176.300 0.060 0.000 0.987 48 D CA 1.135 55.198 54.000 0.106 0.000 0.829 48 D CB -1.119 39.729 40.800 0.081 0.000 0.961 48 D HN 0.140 nan 8.370 nan 0.000 0.460 52 G N 0.367 109.182 108.800 0.024 0.000 2.908 52 G HA2 0.272 4.232 3.960 -0.000 0.000 0.188 52 G HA3 0.272 4.232 3.960 -0.000 0.000 0.188 52 G C 1.699 176.618 174.900 0.031 0.000 1.903 52 G CA 0.484 45.604 45.100 0.035 0.000 0.883 52 G HN 0.292 nan 8.290 nan 0.000 0.515 53 A N 0.163 123.010 122.820 0.045 0.000 1.940 53 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 53 A C 2.558 180.182 177.584 0.067 0.000 1.176 53 A CA 2.297 54.365 52.037 0.053 0.000 0.631 53 A CB -1.136 17.901 19.000 0.062 0.000 0.814 53 A HN 0.818 nan 8.150 nan 0.000 0.446 54 G N -1.749 107.104 108.800 0.089 0.000 2.471 54 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 54 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 54 G C 0.681 175.630 174.900 0.081 0.000 1.125 54 G CA 0.685 45.876 45.100 0.151 0.000 0.775 54 G HN 0.648 nan 8.290 nan 0.000 0.548 55 Q N -1.073 118.736 119.800 0.015 0.000 2.434 55 Q HA -0.189 4.150 4.340 -0.000 0.000 0.299 55 Q C 0.297 176.275 176.000 -0.035 0.000 1.286 55 Q CA 0.083 55.883 55.803 -0.006 0.000 0.872 55 Q CB -1.632 27.116 28.738 0.016 0.000 1.193 55 Q HN 0.700 nan 8.270 nan 0.000 0.466 56 A N -0.970 121.768 122.820 -0.138 0.000 2.532 56 A HA 0.986 5.305 4.320 -0.000 0.000 0.290 56 A C 0.067 177.341 177.584 -0.516 0.000 1.143 56 A CA 0.021 51.938 52.037 -0.200 0.000 0.728 56 A CB 2.196 21.175 19.000 -0.035 0.000 1.317 56 A HN 0.369 nan 8.150 nan 0.000 0.414 57 G N -1.844 106.699 108.800 -0.428 0.000 2.649 57 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 57 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 57 G C -0.978 173.723 174.900 -0.333 0.000 1.426 57 G CA 0.225 44.999 45.100 -0.543 0.000 0.794 57 G HN 1.906 nan 8.290 nan 0.000 0.483 58 V N -1.489 118.227 119.914 -0.330 0.000 2.454 58 V HA 0.495 4.615 4.120 -0.000 0.000 0.255 58 V C -2.250 173.792 176.094 -0.087 0.000 1.009 58 V CA -1.726 60.497 62.300 -0.129 0.000 1.149 58 V CB 0.242 32.035 31.823 -0.050 0.000 1.418 58 V HN 0.553 nan 8.190 nan 0.000 0.567 59 P HA 0.194 nan 4.420 nan 0.000 0.269 59 P C 0.106 177.364 177.300 -0.070 0.000 1.215 59 P CA 0.554 63.619 63.100 -0.058 0.000 0.780 59 P CB 0.805 32.476 31.700 -0.048 0.000 0.898 60 T N 1.601 116.119 114.554 -0.060 0.000 2.780 60 T HA 0.336 4.686 4.350 -0.000 0.000 0.294 60 T C 1.360 176.015 174.700 -0.075 0.000 0.949 60 T CA 0.055 62.109 62.100 -0.077 0.000 1.074 60 T CB 0.998 69.828 68.868 -0.063 0.000 0.910 60 T HN 0.437 nan 8.240 nan 0.000 0.501 61 A N 2.984 125.754 122.820 -0.084 0.000 1.956 61 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 61 A C 0.816 178.366 177.584 -0.057 0.000 1.188 61 A CA 0.373 52.371 52.037 -0.064 0.000 0.675 61 A CB 0.183 19.146 19.000 -0.061 0.000 0.845 61 A HN 0.874 nan 8.150 nan 0.000 0.455 62 D N -1.790 118.573 120.400 -0.062 0.000 2.663 62 D HA 0.421 5.061 4.640 -0.000 0.000 0.233 62 D C -1.694 174.578 176.300 -0.047 0.000 1.240 62 D CA -0.344 53.628 54.000 -0.048 0.000 0.774 62 D CB 1.106 41.889 40.800 -0.029 0.000 1.443 62 D HN 0.282 nan 8.370 nan 0.000 0.441 63 L N 2.242 123.440 121.223 -0.042 0.000 2.639 63 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 63 L C -2.010 174.853 176.870 -0.012 0.000 0.948 63 L CA -0.535 54.275 54.840 -0.049 0.000 0.912 63 L CB 1.815 43.788 42.059 -0.143 0.000 1.294 63 L HN 0.610 nan 8.230 nan 0.000 0.412 64 H N 5.039 124.075 119.070 -0.056 0.000 2.481 64 H HA 0.556 5.112 4.556 -0.000 0.000 0.333 64 H C -1.636 173.643 175.328 -0.081 0.000 1.066 64 H CA -0.334 55.681 56.048 -0.056 0.000 1.209 64 H CB 1.613 31.345 29.762 -0.051 0.000 1.445 64 H HN 0.798 nan 8.280 nan 0.000 0.488 65 C N 5.593 124.375 119.300 -0.864 0.000 2.408 65 C HA 0.479 4.939 4.460 -0.000 0.000 0.321 65 C C 0.202 174.627 174.990 -0.940 0.000 1.245 65 C CA -0.981 57.564 59.018 -0.789 0.000 1.523 65 C CB 0.914 28.348 27.740 -0.510 0.000 2.178 65 C HN 0.832 nan 8.230 nan 0.000 0.488 66 R N 1.680 121.730 120.500 -0.749 0.000 2.337 66 R HA 0.572 4.912 4.340 -0.000 0.000 0.319 66 R C -1.706 174.284 176.300 -0.517 0.000 0.954 66 R CA -0.353 55.488 56.100 -0.431 0.000 0.840 66 R CB 0.434 30.640 30.300 -0.157 0.000 1.164 66 R HN 0.662 nan 8.270 nan 0.000 0.472 67 F N 4.584 124.408 119.950 -0.210 0.000 2.390 67 F HA 0.190 4.717 4.527 -0.000 0.000 0.361 67 F C 1.032 176.752 175.800 -0.133 0.000 1.124 67 F CA -0.455 57.416 58.000 -0.216 0.000 1.149 67 F CB 1.575 40.458 39.000 -0.197 0.000 1.160 67 F HN 0.277 nan 8.300 nan 0.000 0.501 68 V N 2.258 122.174 119.914 0.003 0.000 2.575 68 V HA 0.332 4.452 4.120 -0.000 0.000 0.242 68 V C 0.896 177.006 176.094 0.026 0.000 1.045 68 V CA 0.925 63.226 62.300 0.002 0.000 1.065 68 V CB -0.169 31.635 31.823 -0.032 0.000 0.717 68 V HN 0.757 nan 8.190 nan 0.000 0.467 69 A N -0.002 122.839 122.820 0.036 0.000 2.594 69 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 69 A C -3.074 174.559 177.584 0.081 0.000 1.071 69 A CA -1.186 50.880 52.037 0.048 0.000 0.685 69 A CB 1.255 20.276 19.000 0.035 0.000 1.285 69 A HN 0.082 nan 8.150 nan 0.000 0.405 70 P HA 0.521 nan 4.420 nan 0.000 0.276 70 P C -0.433 176.945 177.300 0.131 0.000 1.252 70 P CA -0.107 63.064 63.100 0.118 0.000 0.802 70 P CB 1.266 33.008 31.700 0.070 0.000 1.035 71 S N 0.389 116.189 115.700 0.166 0.000 2.566 71 S HA 0.629 5.099 4.470 -0.000 0.000 0.298 71 S C -0.237 174.397 174.600 0.057 0.000 1.083 71 S CA -0.748 57.529 58.200 0.130 0.000 0.978 71 S CB 1.705 65.033 63.200 0.213 0.000 1.073 71 S HN 0.342 nan 8.310 nan 0.000 0.491 72 R N 0.462 120.990 120.500 0.046 0.000 2.837 72 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 72 R C -1.227 175.094 176.300 0.035 0.000 0.993 72 R CA -1.088 55.029 56.100 0.028 0.000 0.931 72 R CB 1.127 31.444 30.300 0.029 0.000 1.206 72 R HN 0.477 nan 8.270 nan 0.000 0.474 73 L N 1.632 122.874 121.223 0.032 0.000 2.615 73 L HA 0.045 4.385 4.340 -0.000 0.000 0.284 73 L C 1.100 178.005 176.870 0.059 0.000 1.237 73 L CA 2.386 57.259 54.840 0.055 0.000 0.905 73 L CB 0.134 42.229 42.059 0.060 0.000 1.149 73 L HN 0.963 nan 8.230 nan 0.000 0.499 74 G N 2.476 111.317 108.800 0.068 0.000 2.195 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 74 G C 0.327 175.253 174.900 0.044 0.000 0.984 74 G CA 0.256 45.389 45.100 0.055 0.000 0.633 74 G HN 0.670 nan 8.290 nan 0.000 0.525 75 E N 0.966 121.193 120.200 0.045 0.000 2.366 75 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 75 E C -0.218 176.401 176.600 0.031 0.000 1.051 75 E CA 0.249 56.671 56.400 0.036 0.000 0.884 75 E CB 0.665 30.390 29.700 0.041 0.000 1.006 75 E HN 0.138 nan 8.360 nan 0.000 0.417 76 T N 3.391 117.954 114.554 0.015 0.000 2.749 76 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 76 T C 0.002 174.690 174.700 -0.020 0.000 0.970 76 T CA -0.520 61.578 62.100 -0.004 0.000 0.980 76 T CB 0.272 69.133 68.868 -0.012 0.000 0.924 76 T HN 0.191 nan 8.240 nan 0.000 0.456 77 L N 2.739 123.935 121.223 -0.046 0.000 2.334 77 L HA 0.522 4.861 4.340 -0.000 0.000 0.275 77 L C 0.543 177.308 176.870 -0.175 0.000 1.036 77 L CA -0.896 53.897 54.840 -0.079 0.000 0.807 77 L CB 1.425 43.449 42.059 -0.059 0.000 1.231 77 L HN 0.520 nan 8.230 nan 0.000 0.438 78 T N 2.060 116.506 114.554 -0.181 0.000 2.795 78 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 78 T C -0.149 174.315 174.700 -0.393 0.000 0.980 78 T CA -0.603 61.353 62.100 -0.241 0.000 1.012 78 T CB 0.944 69.726 68.868 -0.143 0.000 0.936 78 T HN 0.433 nan 8.240 nan 0.000 0.457 79 R N 2.387 122.525 120.500 -0.604 0.000 2.393 79 R HA 0.500 4.840 4.340 -0.000 0.000 0.310 79 R C -0.355 175.622 176.300 -0.538 0.000 0.968 79 R CA -0.700 54.827 56.100 -0.955 0.000 0.867 79 R CB 1.723 30.843 30.300 -1.967 0.000 1.124 79 R HN 0.631 nan 8.270 nan 0.000 0.450 80 E N 2.815 122.914 120.200 -0.168 0.000 2.248 80 E HA 0.343 4.693 4.350 -0.000 0.000 0.267 80 E C -1.297 175.514 176.600 0.353 0.000 0.877 80 E CA -0.797 55.703 56.400 0.167 0.000 0.759 80 E CB 2.849 32.595 29.700 0.077 0.000 1.182 80 E HN 0.249 nan 8.360 nan 0.000 0.418 81 L N 2.836 124.270 121.223 0.352 0.000 2.346 81 L HA 0.592 4.931 4.340 -0.000 0.000 0.276 81 L C -1.126 175.735 176.870 -0.015 0.000 1.006 81 L CA -0.491 54.384 54.840 0.057 0.000 0.817 81 L CB 1.079 42.891 42.059 -0.411 0.000 1.272 81 L HN 0.488 nan 8.230 nan 0.000 0.421 82 R N 3.327 123.806 120.500 -0.035 0.000 2.744 82 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 82 R C -1.459 174.832 176.300 -0.014 0.000 0.977 82 R CA -0.903 55.213 56.100 0.027 0.000 0.906 82 R CB 2.541 32.878 30.300 0.062 0.000 1.197 82 R HN 0.365 nan 8.270 nan 0.000 0.463 83 V N 2.969 122.925 119.914 0.070 0.000 2.465 83 V HA 0.090 4.210 4.120 -0.000 0.000 0.279 83 V C 0.989 177.145 176.094 0.103 0.000 1.045 83 V CA -0.179 62.183 62.300 0.104 0.000 0.938 83 V CB 1.624 33.572 31.823 0.209 0.000 0.986 83 V HN 0.669 nan 8.190 nan 0.000 0.467 84 V N 3.714 123.686 119.914 0.096 0.000 2.426 84 V HA 0.138 4.258 4.120 -0.000 0.000 0.242 84 V C 0.681 176.827 176.094 0.087 0.000 1.036 84 V CA 1.187 63.533 62.300 0.078 0.000 1.044 84 V CB -0.118 31.741 31.823 0.061 0.000 0.688 84 V HN 0.850 nan 8.190 nan 0.000 0.462 85 K N -0.121 120.348 120.400 0.114 0.000 2.542 85 K HA 0.538 4.858 4.320 -0.000 0.000 0.259 85 K C -2.334 174.366 176.600 0.166 0.000 0.932 85 K CA -0.645 55.710 56.287 0.113 0.000 0.820 85 K CB 2.238 34.789 32.500 0.085 0.000 1.345 85 K HN 0.045 nan 8.250 nan 0.000 0.432 86 L N 3.105 124.417 121.223 0.148 0.000 2.441 86 L HA 0.632 4.972 4.340 -0.000 0.000 0.270 86 L C -0.396 176.552 176.870 0.129 0.000 0.973 86 L CA 0.073 55.016 54.840 0.172 0.000 0.842 86 L CB 1.551 43.695 42.059 0.141 0.000 1.239 86 L HN 0.791 nan 8.230 nan 0.000 0.406 87 G N 2.340 111.229 108.800 0.149 0.000 2.890 87 G HA2 0.313 4.273 3.960 -0.000 0.000 0.189 87 G HA3 0.313 4.273 3.960 -0.000 0.000 0.189 87 G C -0.022 174.939 174.900 0.102 0.000 1.342 87 G CA -0.063 45.102 45.100 0.108 0.000 1.026 87 G HN 0.491 nan 8.290 nan 0.000 0.579 88 Q N -0.855 118.995 119.800 0.084 0.000 2.204 88 Q HA 0.065 4.405 4.340 -0.000 0.000 0.198 88 Q C 2.333 178.390 176.000 0.096 0.000 0.946 88 Q CA 1.392 57.236 55.803 0.067 0.000 0.859 88 Q CB 0.297 29.062 28.738 0.044 0.000 0.946 88 Q HN 0.442 nan 8.270 nan 0.000 0.474 89 S N -0.673 115.101 115.700 0.123 0.000 2.641 89 S HA 0.105 4.575 4.470 -0.000 0.000 0.239 89 S C 0.882 175.634 174.600 0.253 0.000 1.081 89 S CA -0.104 58.193 58.200 0.161 0.000 0.904 89 S CB 0.253 63.517 63.200 0.106 0.000 0.803 89 S HN 0.183 nan 8.310 nan 0.000 0.510 90 S N 0.939 116.760 115.700 0.202 0.000 2.586 90 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 90 S C -0.869 173.928 174.600 0.328 0.000 1.281 90 S CA -0.648 57.655 58.200 0.172 0.000 1.035 90 S CB 0.313 63.557 63.200 0.074 0.000 0.962 90 S HN 0.425 nan 8.310 nan 0.000 0.512 91 F N 0.026 120.047 119.950 0.119 0.000 2.628 91 F HA 0.641 5.167 4.527 -0.002 0.000 0.309 91 F C -0.836 175.041 175.800 0.129 0.000 1.108 91 F CA -0.836 57.247 58.000 0.139 0.000 0.971 91 F CB 1.093 40.212 39.000 0.199 0.000 1.279 91 F HN 0.313 nan 8.300 nan 0.000 0.441 92 T N 3.254 117.926 114.554 0.198 0.000 2.792 92 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 92 T C -0.572 174.212 174.700 0.140 0.000 0.990 92 T CA -0.648 61.507 62.100 0.091 0.000 0.960 92 T CB 1.460 70.363 68.868 0.058 0.000 0.939 92 T HN 0.936 nan 8.240 nan 0.000 0.439 93 V N 1.534 121.504 119.914 0.094 0.000 2.919 93 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 93 V C -0.767 175.345 176.094 0.030 0.000 1.077 93 V CA -1.036 61.291 62.300 0.045 0.000 0.977 93 V CB 2.048 33.854 31.823 -0.029 0.000 1.039 93 V HN 0.852 nan 8.190 nan 0.000 0.441 94 Q N 1.802 121.613 119.800 0.017 0.000 2.333 94 Q HA 0.696 5.036 4.340 -0.000 0.000 0.268 94 Q C -1.898 174.136 176.000 0.056 0.000 1.007 94 Q CA -0.566 55.258 55.803 0.036 0.000 0.810 94 Q CB 2.186 30.945 28.738 0.036 0.000 1.264 94 Q HN 0.824 nan 8.270 nan 0.000 0.452 95 V N 4.661 124.630 119.914 0.092 0.000 2.495 95 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 95 V C -0.482 175.695 176.094 0.139 0.000 1.031 95 V CA -0.696 61.716 62.300 0.187 0.000 0.871 95 V CB 1.876 33.894 31.823 0.325 0.000 0.988 95 V HN 0.751 nan 8.190 nan 0.000 0.432 96 R N 3.606 124.200 120.500 0.157 0.000 2.514 96 R HA 0.674 5.013 4.340 -0.000 0.000 0.301 96 R C -1.340 175.108 176.300 0.245 0.000 0.962 96 R CA -0.440 55.731 56.100 0.119 0.000 0.882 96 R CB 1.728 32.057 30.300 0.049 0.000 1.143 96 R HN 0.463 nan 8.270 nan 0.000 0.452 100 P HA 0.114 nan 4.420 nan 0.000 0.225 100 P C 0.139 177.437 177.300 -0.003 0.000 1.156 100 P CA 0.951 64.048 63.100 -0.004 0.000 0.787 100 P CB 0.361 32.062 31.700 0.002 0.000 0.802 101 D N -0.651 119.751 120.400 0.002 0.000 2.427 101 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 101 D C 0.206 176.506 176.300 0.000 0.000 1.157 101 D CA -0.117 53.884 54.000 0.001 0.000 0.828 101 D CB 0.077 40.879 40.800 0.004 0.000 0.974 101 D HN -0.093 nan 8.370 nan 0.000 0.498 102 S N -0.865 114.833 115.700 -0.002 0.000 3.228 102 S HA -0.130 4.340 4.470 -0.000 0.000 0.282 102 S C 0.996 175.596 174.600 0.001 0.000 1.286 102 S CA 0.514 58.712 58.200 -0.004 0.000 1.066 102 S CB -1.537 61.660 63.200 -0.005 0.000 1.277 102 S HN 0.557 nan 8.310 nan 0.000 0.661 103 G N 0.693 109.496 108.800 0.006 0.000 2.378 103 G HA2 0.451 4.411 3.960 -0.000 0.000 0.255 103 G HA3 0.451 4.411 3.960 -0.000 0.000 0.255 103 G C -0.184 174.721 174.900 0.008 0.000 1.270 103 G CA -0.452 44.653 45.100 0.008 0.000 0.876 103 G HN 0.409 nan 8.290 nan 0.000 0.521 104 L N 2.485 123.709 121.223 0.002 0.000 2.410 104 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 104 L C 1.348 178.211 176.870 -0.012 0.000 1.144 104 L CA -0.035 54.801 54.840 -0.007 0.000 0.863 104 L CB 0.783 42.832 42.059 -0.017 0.000 1.140 104 L HN 0.510 nan 8.230 nan 0.000 0.463 105 R N 4.530 125.019 120.500 -0.019 0.000 2.121 105 R HA 0.401 4.741 4.340 -0.000 0.000 0.206 105 R C -0.593 175.608 176.300 -0.165 0.000 1.094 105 R CA 0.524 56.601 56.100 -0.038 0.000 1.055 105 R CB -0.606 29.712 30.300 0.029 0.000 0.964 105 R HN 0.644 nan 8.270 nan 0.000 0.473 106 L N -2.115 118.948 121.223 -0.266 0.000 2.582 106 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 106 L C -1.149 175.501 176.870 -0.368 0.000 0.974 106 L CA -0.917 53.639 54.840 -0.473 0.000 0.851 106 L CB 2.333 43.840 42.059 -0.920 0.000 1.424 106 L HN -0.046 nan 8.230 nan 0.000 0.412 107 E N 1.222 121.201 120.200 -0.369 0.000 2.241 107 E HA 0.724 5.074 4.350 -0.000 0.000 0.263 107 E C -1.813 174.627 176.600 -0.267 0.000 0.882 107 E CA -0.790 55.474 56.400 -0.228 0.000 0.769 107 E CB 2.283 31.916 29.700 -0.111 0.000 1.185 107 E HN 0.656 nan 8.360 nan 0.000 0.415 108 V N 3.383 123.187 119.914 -0.184 0.000 2.483 108 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 108 V C -0.249 175.839 176.094 -0.010 0.000 1.035 108 V CA -0.529 61.697 62.300 -0.123 0.000 0.896 108 V CB 1.968 33.753 31.823 -0.064 0.000 0.986 108 V HN 0.748 nan 8.190 nan 0.000 0.447 109 T N 5.030 119.602 114.554 0.029 0.000 2.786 109 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 109 T C -0.674 174.050 174.700 0.040 0.000 0.992 109 T CA -0.410 61.722 62.100 0.054 0.000 0.954 109 T CB 1.223 70.140 68.868 0.082 0.000 0.934 109 T HN 0.727 nan 8.240 nan 0.000 0.440 110 Q N 2.516 122.331 119.800 0.026 0.000 2.285 110 Q HA 0.499 4.839 4.340 -0.000 0.000 0.269 110 Q C -1.119 174.857 176.000 -0.039 0.000 1.030 110 Q CA -0.876 54.926 55.803 -0.000 0.000 0.788 110 Q CB 1.887 30.640 28.738 0.026 0.000 1.266 110 Q HN 0.563 nan 8.270 nan 0.000 0.438 111 R N 3.949 124.404 120.500 -0.075 0.000 2.338 111 R HA 0.533 4.873 4.340 -0.000 0.000 0.317 111 R C -1.473 174.694 176.300 -0.221 0.000 0.968 111 R CA -0.336 55.682 56.100 -0.137 0.000 0.849 111 R CB 0.650 30.901 30.300 -0.082 0.000 1.128 111 R HN 0.509 nan 8.270 nan 0.000 0.448 112 L N 3.735 124.680 121.223 -0.463 0.000 2.333 112 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 112 L C -0.839 175.739 176.870 -0.485 0.000 1.010 112 L CA -0.895 53.625 54.840 -0.533 0.000 0.818 112 L CB 2.176 43.757 42.059 -0.797 0.000 1.306 112 L HN 0.287 nan 8.230 nan 0.000 0.430 113 V N -0.017 119.779 119.914 -0.197 0.000 2.638 113 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 113 V C -0.625 175.522 176.094 0.088 0.000 1.052 113 V CA -0.815 61.474 62.300 -0.018 0.000 0.885 113 V CB 1.996 33.811 31.823 -0.013 0.000 0.999 113 V HN 0.907 nan 8.190 nan 0.000 0.424 114 C N 6.589 126.013 119.300 0.206 0.000 2.576 114 C HA 0.695 5.155 4.460 -0.000 0.000 0.401 114 C C 0.294 175.343 174.990 0.098 0.000 1.314 114 C CA -0.014 59.123 59.018 0.198 0.000 1.855 114 C CB -0.686 27.224 27.740 0.283 0.000 2.537 114 C HN 0.888 nan 8.230 nan 0.000 0.578 115 V N 4.114 124.053 119.914 0.041 0.000 3.040 115 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 115 V C -0.640 175.458 176.094 0.007 0.000 1.115 115 V CA -0.597 61.714 62.300 0.018 0.000 0.998 115 V CB 1.887 33.706 31.823 -0.006 0.000 1.042 115 V HN 0.783 nan 8.190 nan 0.000 0.433 116 D N 2.118 122.525 120.400 0.012 0.000 2.317 116 D HA 0.272 4.911 4.640 -0.000 0.000 0.234 116 D C 1.184 177.481 176.300 -0.004 0.000 1.112 116 D CA 0.394 54.400 54.000 0.009 0.000 0.840 116 D CB 2.111 42.922 40.800 0.018 0.000 1.078 116 D HN 0.962 nan 8.370 nan 0.000 0.486 117 T N -0.565 113.980 114.554 -0.015 0.000 3.160 117 T HA 0.096 4.446 4.350 -0.000 0.000 0.257 117 T C 0.655 175.353 174.700 -0.004 0.000 1.147 117 T CA 0.492 62.584 62.100 -0.012 0.000 1.064 117 T CB -0.169 68.691 68.868 -0.013 0.000 0.949 117 T HN 0.381 nan 8.240 nan 0.000 0.526 118 D N 0.077 120.477 120.400 0.000 0.000 2.502 118 D HA 0.626 5.266 4.640 -0.000 0.000 0.301 118 D C 0.069 176.371 176.300 0.004 0.000 1.202 118 D CA -0.291 53.711 54.000 0.003 0.000 0.878 118 D CB 0.023 40.827 40.800 0.005 0.000 1.062 118 D HN 0.778 nan 8.370 nan 0.000 0.499 119 K N 0.683 121.084 120.400 0.002 0.000 2.316 119 K HA 0.823 5.143 4.320 -0.000 0.000 0.234 119 K C 0.427 177.027 176.600 -0.000 0.000 1.054 119 K CA -0.617 55.670 56.287 0.000 0.000 0.879 119 K CB 0.372 32.872 32.500 -0.000 0.000 1.252 119 K HN 0.438 nan 8.250 nan 0.000 0.471 120 I N 1.171 121.740 120.570 -0.003 0.000 3.089 120 I HA 0.240 4.410 4.170 -0.000 0.000 0.321 120 I C 0.597 176.714 176.117 0.000 0.000 1.222 120 I CA 0.950 62.248 61.300 -0.004 0.000 1.452 120 I CB -1.263 36.733 38.000 -0.006 0.000 1.321 120 I HN 0.880 nan 8.210 nan 0.000 0.539 121 A N 7.984 130.806 122.820 0.003 0.000 2.572 121 A HA 0.604 4.924 4.320 -0.000 0.000 0.303 121 A C -2.876 174.717 177.584 0.014 0.000 1.059 121 A CA -1.023 51.019 52.037 0.008 0.000 0.788 121 A CB 1.143 20.148 19.000 0.008 0.000 1.282 121 A HN 0.436 nan 8.150 nan 0.000 0.397 122 P HA 0.421 nan 4.420 nan 0.000 0.267 122 P C -0.383 176.938 177.300 0.036 0.000 1.200 122 P CA 0.235 63.353 63.100 0.030 0.000 0.772 122 P CB 0.407 32.124 31.700 0.029 0.000 0.855 123 R N 1.534 122.066 120.500 0.052 0.000 2.764 123 R HA 0.719 5.059 4.340 -0.000 0.000 0.270 123 R C -3.145 173.196 176.300 0.068 0.000 1.014 123 R CA -2.504 53.627 56.100 0.051 0.000 0.904 123 R CB 0.161 30.492 30.300 0.051 0.000 1.236 123 R HN 0.087 nan 8.270 nan 0.000 0.466 124 P HA 0.134 nan 4.420 nan 0.000 0.275 124 P C -0.480 176.845 177.300 0.042 0.000 1.228 124 P CA -0.420 62.706 63.100 0.043 0.000 0.786 124 P CB 0.505 32.212 31.700 0.010 0.000 0.927 125 L N 4.478 125.733 121.223 0.054 0.000 2.483 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.276 125 L C -1.786 175.005 176.870 -0.132 0.000 1.213 125 L CA -1.486 53.360 54.840 0.010 0.000 0.843 125 L CB -0.617 41.448 42.059 0.009 0.000 1.107 125 L HN 0.271 nan 8.230 nan 0.000 0.487 126 P HA -0.009 nan 4.420 nan 0.000 0.266 126 P C -0.207 176.941 177.300 -0.254 0.000 1.195 126 P CA -0.130 62.747 63.100 -0.371 0.000 0.768 126 P CB 0.502 31.784 31.700 -0.697 0.000 0.838 127 D N 3.868 124.154 120.400 -0.190 0.000 2.116 127 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 127 D C -0.697 175.513 176.300 -0.150 0.000 0.998 127 D CA 2.028 55.945 54.000 -0.139 0.000 0.836 127 D CB -1.908 38.829 40.800 -0.105 0.000 0.951 127 D HN 0.408 nan 8.370 nan 0.000 0.449 128 P HA -0.069 nan 4.420 nan 0.000 0.218 128 P C 1.764 178.949 177.300 -0.190 0.000 1.149 128 P CA 0.591 63.592 63.100 -0.165 0.000 0.817 128 P CB 0.144 31.740 31.700 -0.173 0.000 0.785 129 V N -0.117 119.647 119.914 -0.250 0.000 2.307 129 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 129 V C 2.653 178.592 176.094 -0.259 0.000 1.045 129 V CA 1.783 63.916 62.300 -0.278 0.000 1.024 129 V CB -0.955 30.702 31.823 -0.276 0.000 0.651 129 V HN 0.020 nan 8.190 nan 0.000 0.449 130 R N -0.277 120.107 120.500 -0.193 0.000 2.091 130 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 130 R C 2.420 178.662 176.300 -0.096 0.000 1.136 130 R CA 1.766 57.786 56.100 -0.134 0.000 0.959 130 R CB -0.172 30.079 30.300 -0.082 0.000 0.856 130 R HN 0.628 nan 8.270 nan 0.000 0.437 131 Q N -0.051 119.692 119.800 -0.096 0.000 2.079 131 Q HA -0.014 4.325 4.340 -0.000 0.000 0.200 131 Q C 1.019 176.987 176.000 -0.053 0.000 0.974 131 Q CA 0.886 56.651 55.803 -0.064 0.000 0.840 131 Q CB -0.160 28.538 28.738 -0.066 0.000 0.898 131 Q HN 0.335 nan 8.270 nan 0.000 0.430 135 T N -2.372 112.213 114.554 0.051 0.000 3.007 135 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 135 T C 1.339 175.930 174.700 -0.181 0.000 1.107 135 T CA 1.853 63.900 62.100 -0.088 0.000 1.118 135 T CB -0.583 68.173 68.868 -0.187 0.000 0.889 135 T HN 0.418 nan 8.240 nan 0.000 0.506 136 Y N 0.971 121.341 120.300 0.117 0.000 2.466 136 Y HA 0.450 4.999 4.550 -0.001 0.000 0.272 136 Y C 1.018 176.968 175.900 0.084 0.000 1.169 136 Y CA -0.920 57.257 58.100 0.128 0.000 1.285 136 Y CB 0.086 38.673 38.460 0.211 0.000 1.078 136 Y HN 0.028 nan 8.280 nan 0.000 0.523 137 V N 2.033 122.048 119.914 0.168 0.000 2.540 137 V HA -0.100 4.019 4.120 -0.000 0.000 0.297 137 V C 0.074 176.216 176.094 0.081 0.000 1.024 137 V CA 0.155 62.528 62.300 0.122 0.000 1.105 137 V CB 0.515 32.395 31.823 0.095 0.000 0.938 137 V HN 0.153 nan 8.190 nan 0.000 0.482 138 D N 4.358 124.804 120.400 0.076 0.000 2.454 138 D HA 0.170 4.810 4.640 -0.000 0.000 0.225 138 D C 0.955 177.281 176.300 0.044 0.000 1.081 138 D CA -0.415 53.617 54.000 0.054 0.000 0.864 138 D CB 1.188 42.021 40.800 0.054 0.000 1.040 138 D HN 0.526 nan 8.370 nan 0.000 0.517 139 E N 1.408 121.629 120.200 0.035 0.000 2.409 139 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 139 E C 1.611 178.226 176.600 0.023 0.000 1.024 139 E CA 0.629 57.047 56.400 0.029 0.000 0.861 139 E CB 0.090 29.804 29.700 0.023 0.000 0.788 139 E HN 0.621 nan 8.360 nan 0.000 0.521 140 T N -2.016 112.551 114.554 0.023 0.000 3.055 140 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 140 T C 1.877 176.588 174.700 0.019 0.000 1.111 140 T CA 0.230 62.341 62.100 0.018 0.000 1.118 140 T CB -0.103 68.775 68.868 0.017 0.000 0.909 140 T HN 0.078 nan 8.240 nan 0.000 0.501 141 L N 0.560 121.797 121.223 0.025 0.000 2.477 141 L HA 0.458 4.798 4.340 -0.000 0.000 0.220 141 L C 2.068 178.951 176.870 0.022 0.000 1.106 141 L CA -0.186 54.668 54.840 0.024 0.000 0.851 141 L CB -0.728 41.350 42.059 0.031 0.000 0.994 141 L HN 0.307 nan 8.230 nan 0.000 0.462 142 A N 0.000 122.835 122.820 0.025 0.000 2.254 142 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 142 A CA 0.000 52.052 52.037 0.024 0.000 0.836 142 A CB 0.000 19.015 19.000 0.025 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486