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 3bbn_1_H DATA FIRST_RESID 1 DATA SEQUENCE MGKDTIADII TCIRNADMNR KGTVRIVSTN ITENIVKILL REGFIENARK DATA SEQUENCE HQERNKYFLV LTLRHRRNKK GPYLNTFHLK RVSRPGLRIY SNYQRIPRIL DATA SEQUENCE GGMGIAILST SRGIMTDREA RLEGIGGEIL CYIW 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 G N 4.208 113.010 108.800 0.004 0.000 2.531 2 G HA2 -0.175 3.785 3.960 0.000 0.000 0.283 2 G HA3 -0.175 3.785 3.960 0.000 0.000 0.283 2 G C -0.006 174.892 174.900 -0.002 0.000 1.068 2 G CA 0.432 45.532 45.100 0.000 0.000 1.273 2 G HN 0.463 nan 8.290 nan 0.000 0.532 3 K N -0.215 120.184 120.400 -0.001 0.000 2.148 3 K HA -0.007 4.313 4.320 0.000 0.000 0.204 3 K C 0.660 177.257 176.600 -0.005 0.000 1.050 3 K CA 1.408 57.694 56.287 -0.002 0.000 0.942 3 K CB 0.244 32.744 32.500 -0.001 0.000 0.724 3 K HN 0.641 nan 8.250 nan 0.000 0.446 4 D N -0.822 119.573 120.400 -0.007 0.000 2.616 4 D HA 0.063 4.704 4.640 0.000 0.000 0.238 4 D C 0.302 176.593 176.300 -0.014 0.000 1.354 4 D CA -0.134 53.859 54.000 -0.011 0.000 0.970 4 D CB 1.299 42.092 40.800 -0.012 0.000 1.369 4 D HN -0.016 nan 8.370 nan 0.000 0.585 5 T N 0.602 115.146 114.554 -0.017 0.000 3.085 5 T HA 0.033 4.383 4.350 0.000 0.000 0.263 5 T C 1.759 176.446 174.700 -0.023 0.000 1.127 5 T CA 0.388 62.476 62.100 -0.021 0.000 1.103 5 T CB -0.179 68.672 68.868 -0.028 0.000 0.921 5 T HN 0.468 nan 8.240 nan 0.000 0.510 6 I N 0.732 121.289 120.570 -0.023 0.000 3.226 6 I HA 0.250 4.421 4.170 0.000 0.000 0.277 6 I C 2.727 178.824 176.117 -0.032 0.000 1.243 6 I CA 0.561 61.845 61.300 -0.027 0.000 1.459 6 I CB -0.196 37.790 38.000 -0.024 0.000 1.093 6 I HN 0.293 nan 8.210 nan 0.000 0.453 7 A N 1.168 123.971 122.820 -0.028 0.000 2.063 7 A HA -0.070 4.251 4.320 0.000 0.000 0.211 7 A C 1.744 179.309 177.584 -0.031 0.000 1.177 7 A CA 0.938 52.956 52.037 -0.033 0.000 0.759 7 A CB -0.321 18.664 19.000 -0.025 0.000 0.857 7 A HN 0.476 nan 8.150 nan 0.000 0.468 8 D N -0.084 120.303 120.400 -0.021 0.000 2.317 8 D HA -0.068 4.572 4.640 0.000 0.000 0.211 8 D C 1.546 177.838 176.300 -0.012 0.000 0.966 8 D CA 0.600 54.592 54.000 -0.012 0.000 0.876 8 D CB -0.386 40.414 40.800 0.000 0.000 0.927 8 D HN 0.443 nan 8.370 nan 0.000 0.519 9 I N 0.122 120.680 120.570 -0.020 0.000 2.353 9 I HA -0.112 4.058 4.170 0.000 0.000 0.248 9 I C 1.860 177.953 176.117 -0.041 0.000 1.119 9 I CA 0.814 62.102 61.300 -0.020 0.000 1.417 9 I CB 0.054 38.041 38.000 -0.022 0.000 1.078 9 I HN -0.063 nan 8.210 nan 0.000 0.421 10 I N 0.810 121.344 120.570 -0.061 0.000 2.361 10 I HA -0.258 3.912 4.170 0.000 0.000 0.251 10 I C 2.165 178.229 176.117 -0.089 0.000 1.133 10 I CA 1.616 62.858 61.300 -0.096 0.000 1.413 10 I CB -0.429 37.501 38.000 -0.116 0.000 1.073 10 I HN 0.272 nan 8.210 nan 0.000 0.424 11 T N -0.925 113.594 114.554 -0.058 0.000 3.009 11 T HA -0.065 4.285 4.350 0.000 0.000 0.258 11 T C 1.899 176.582 174.700 -0.029 0.000 1.063 11 T CA 0.702 62.776 62.100 -0.043 0.000 1.139 11 T CB -0.293 68.559 68.868 -0.027 0.000 0.890 11 T HN 0.374 nan 8.240 nan 0.000 0.471 12 C N 1.134 120.423 119.300 -0.018 0.000 2.448 12 C HA 0.165 4.625 4.460 0.000 0.000 0.280 12 C C 2.451 177.436 174.990 -0.010 0.000 1.398 12 C CA -0.050 58.966 59.018 -0.004 0.000 1.774 12 C CB -1.052 26.697 27.740 0.015 0.000 1.888 12 C HN 0.464 nan 8.230 nan 0.000 0.519 13 I N 0.595 121.150 120.570 -0.025 0.000 2.585 13 I HA 0.006 4.177 4.170 0.000 0.000 0.254 13 I C 2.602 178.698 176.117 -0.034 0.000 1.129 13 I CA 1.057 62.341 61.300 -0.028 0.000 1.455 13 I CB -1.198 36.776 38.000 -0.042 0.000 1.111 13 I HN 0.322 nan 8.210 nan 0.000 0.433 14 R N 1.324 121.792 120.500 -0.053 0.000 2.092 14 R HA -0.106 4.234 4.340 0.000 0.000 0.231 14 R C 1.734 178.016 176.300 -0.029 0.000 1.119 14 R CA 1.377 57.442 56.100 -0.058 0.000 0.970 14 R CB 0.065 30.314 30.300 -0.084 0.000 0.864 14 R HN 0.334 nan 8.270 nan 0.000 0.440 15 N N -0.098 118.590 118.700 -0.021 0.000 2.446 15 N HA -0.023 4.717 4.740 0.000 0.000 0.179 15 N C 1.173 176.679 175.510 -0.007 0.000 1.054 15 N CA 0.927 53.970 53.050 -0.012 0.000 0.905 15 N CB 0.404 38.886 38.487 -0.010 0.000 0.973 15 N HN 0.269 nan 8.380 nan 0.000 0.448 16 A N 1.397 124.216 122.820 -0.001 0.000 1.935 16 A HA -0.097 4.224 4.320 0.000 0.000 0.214 16 A C 1.724 179.328 177.584 0.033 0.000 1.178 16 A CA 1.348 53.393 52.037 0.012 0.000 0.640 16 A CB -0.229 18.780 19.000 0.015 0.000 0.825 16 A HN 0.344 nan 8.150 nan 0.000 0.447 17 D N -0.905 119.517 120.400 0.037 0.000 2.234 17 D HA -0.081 4.559 4.640 0.000 0.000 0.205 17 D C 1.726 178.025 176.300 -0.003 0.000 0.962 17 D CA 0.812 54.854 54.000 0.070 0.000 0.855 17 D CB -0.439 40.402 40.800 0.068 0.000 0.951 17 D HN 0.391 nan 8.370 nan 0.000 0.500 18 M N -0.345 119.247 119.600 -0.013 0.000 2.229 18 M HA -0.027 4.453 4.480 0.000 0.000 0.264 18 M C 1.261 177.534 176.300 -0.044 0.000 1.063 18 M CA 0.778 56.062 55.300 -0.027 0.000 1.114 18 M CB 0.015 32.606 32.600 -0.015 0.000 1.387 18 M HN 0.055 nan 8.290 nan 0.000 0.420 19 N N 0.884 119.561 118.700 -0.039 0.000 2.328 19 N HA 0.063 4.803 4.740 0.000 0.000 0.247 19 N C -0.855 174.620 175.510 -0.058 0.000 1.165 19 N CA -0.077 52.946 53.050 -0.045 0.000 0.873 19 N CB 0.388 38.859 38.487 -0.027 0.000 1.125 19 N HN 0.288 nan 8.380 nan 0.000 0.513 20 R N 0.383 120.824 120.500 -0.098 0.000 2.503 20 R HA -0.223 4.117 4.340 0.000 0.000 0.252 20 R C -0.743 175.551 176.300 -0.011 0.000 0.890 20 R CA 0.784 56.783 56.100 -0.167 0.000 0.732 20 R CB -1.667 28.389 30.300 -0.407 0.000 1.838 20 R HN 0.241 nan 8.270 nan 0.000 0.533 21 K N 0.892 121.350 120.400 0.096 0.000 2.166 21 K HA 0.445 4.765 4.320 0.000 0.000 0.245 21 K C 1.165 177.846 176.600 0.135 0.000 0.967 21 K CA -0.063 56.275 56.287 0.086 0.000 0.863 21 K CB 1.476 33.999 32.500 0.037 0.000 1.107 21 K HN 0.350 nan 8.250 nan 0.000 0.436 22 G N 0.398 109.237 108.800 0.064 0.000 2.437 22 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 22 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 22 G C -0.242 174.648 174.900 -0.016 0.000 1.174 22 G CA 0.555 45.670 45.100 0.024 0.000 0.811 22 G HN 0.562 nan 8.290 nan 0.000 0.537 23 T N 0.009 114.551 114.554 -0.019 0.000 2.886 23 T HA 0.569 4.919 4.350 0.000 0.000 0.292 23 T C -1.056 173.627 174.700 -0.029 0.000 1.012 23 T CA -0.421 61.657 62.100 -0.036 0.000 0.982 23 T CB 2.735 71.567 68.868 -0.061 0.000 1.018 23 T HN 0.020 nan 8.240 nan 0.000 0.451 24 V N 2.881 122.784 119.914 -0.019 0.000 2.680 24 V HA 0.593 4.713 4.120 0.000 0.000 0.309 24 V C -0.190 175.915 176.094 0.019 0.000 1.052 24 V CA -1.143 61.156 62.300 -0.002 0.000 0.908 24 V CB 2.041 33.870 31.823 0.010 0.000 1.001 24 V HN 0.728 nan 8.190 nan 0.000 0.431 25 R N 3.792 124.314 120.500 0.037 0.000 2.288 25 R HA 0.671 5.011 4.340 0.000 0.000 0.326 25 R C -0.762 175.721 176.300 0.304 0.000 0.959 25 R CA -0.388 55.790 56.100 0.130 0.000 0.834 25 R CB 1.474 31.754 30.300 -0.033 0.000 1.157 25 R HN 0.812 nan 8.270 nan 0.000 0.470 26 I N -0.618 120.138 120.570 0.310 0.000 2.863 26 I HA 0.514 4.684 4.170 0.000 0.000 0.311 26 I C 0.507 176.692 176.117 0.114 0.000 1.026 26 I CA -1.460 59.975 61.300 0.226 0.000 1.077 26 I CB 1.324 39.378 38.000 0.091 0.000 1.262 26 I HN 0.173 nan 8.210 nan 0.000 0.461 27 V N 1.222 121.083 119.914 -0.089 0.000 2.740 27 V HA 0.295 4.415 4.120 0.000 0.000 0.303 27 V C 0.634 176.618 176.094 -0.184 0.000 1.054 27 V CA -0.276 61.830 62.300 -0.324 0.000 1.106 27 V CB 0.629 32.306 31.823 -0.243 0.000 0.957 27 V HN 0.932 nan 8.190 nan 0.000 0.486 28 S N 2.636 118.211 115.700 -0.208 0.000 2.400 28 S HA 0.549 5.019 4.470 0.000 0.000 0.295 28 S C 0.009 174.558 174.600 -0.085 0.000 1.113 28 S CA 0.105 58.248 58.200 -0.096 0.000 1.064 28 S CB 0.496 63.668 63.200 -0.048 0.000 0.990 28 S HN 1.532 nan 8.310 nan 0.000 0.502 29 T N 1.636 116.152 114.554 -0.063 0.000 2.956 29 T HA 0.356 4.706 4.350 0.000 0.000 0.312 29 T C 0.752 175.427 174.700 -0.042 0.000 1.151 29 T CA -0.829 61.239 62.100 -0.054 0.000 1.024 29 T CB 1.437 70.276 68.868 -0.049 0.000 1.140 29 T HN 0.541 nan 8.240 nan 0.000 0.473 30 N N 2.764 121.440 118.700 -0.040 0.000 2.149 30 N HA -0.103 4.637 4.740 0.000 0.000 0.188 30 N C 1.616 177.113 175.510 -0.022 0.000 1.019 30 N CA 1.120 54.151 53.050 -0.032 0.000 0.857 30 N CB -0.023 38.446 38.487 -0.031 0.000 0.997 30 N HN 0.718 nan 8.380 nan 0.000 0.426 31 I N 0.995 121.553 120.570 -0.020 0.000 2.439 31 I HA -0.150 4.020 4.170 0.000 0.000 0.251 31 I C 1.086 177.194 176.117 -0.016 0.000 1.139 31 I CA 1.172 62.463 61.300 -0.014 0.000 1.438 31 I CB -0.554 37.439 38.000 -0.011 0.000 1.085 31 I HN 0.065 nan 8.210 nan 0.000 0.427 32 T N 0.124 114.666 114.554 -0.020 0.000 3.043 32 T HA -0.095 4.255 4.350 0.000 0.000 0.263 32 T C 1.664 176.355 174.700 -0.016 0.000 1.094 32 T CA 0.607 62.695 62.100 -0.020 0.000 1.127 32 T CB -0.057 68.797 68.868 -0.024 0.000 0.905 32 T HN 0.403 nan 8.240 nan 0.000 0.490 33 E N 1.082 121.273 120.200 -0.015 0.000 2.285 33 E HA -0.054 4.296 4.350 0.000 0.000 0.194 33 E C 1.590 178.186 176.600 -0.006 0.000 0.997 33 E CA 0.367 56.761 56.400 -0.009 0.000 0.845 33 E CB 0.113 29.805 29.700 -0.012 0.000 0.782 33 E HN 0.300 nan 8.360 nan 0.000 0.491 34 N N 0.347 119.042 118.700 -0.008 0.000 2.416 34 N HA -0.023 4.717 4.740 0.000 0.000 0.177 34 N C 1.762 177.268 175.510 -0.006 0.000 1.036 34 N CA 0.560 53.607 53.050 -0.005 0.000 0.901 34 N CB 0.151 38.636 38.487 -0.004 0.000 0.976 34 N HN 0.275 nan 8.380 nan 0.000 0.444 35 I N 0.596 121.158 120.570 -0.012 0.000 2.480 35 I HA -0.123 4.047 4.170 0.000 0.000 0.251 35 I C 2.075 178.180 176.117 -0.021 0.000 1.124 35 I CA 0.547 61.834 61.300 -0.021 0.000 1.444 35 I CB -0.100 37.882 38.000 -0.030 0.000 1.098 35 I HN -0.066 nan 8.210 nan 0.000 0.428 36 V N -1.623 118.284 119.914 -0.012 0.000 3.217 36 V HA -0.084 4.036 4.120 0.000 0.000 0.264 36 V C 2.199 178.298 176.094 0.008 0.000 1.135 36 V CA 1.198 63.496 62.300 -0.004 0.000 1.142 36 V CB -0.678 31.145 31.823 0.001 0.000 0.754 36 V HN 0.339 nan 8.190 nan 0.000 0.484 37 K N 1.270 121.675 120.400 0.007 0.000 2.076 37 K HA 0.129 4.449 4.320 0.000 0.000 0.204 37 K C 1.877 178.490 176.600 0.022 0.000 1.051 37 K CA 1.677 57.972 56.287 0.014 0.000 0.949 37 K CB -0.139 32.367 32.500 0.010 0.000 0.726 37 K HN 0.754 nan 8.250 nan 0.000 0.443 38 I N -0.635 119.946 120.570 0.017 0.000 3.749 38 I HA 0.024 4.194 4.170 0.000 0.000 0.314 38 I C 1.194 177.332 176.117 0.035 0.000 1.267 38 I CA 0.125 61.441 61.300 0.026 0.000 1.169 38 I CB 0.129 38.139 38.000 0.017 0.000 1.009 38 I HN 0.020 nan 8.210 nan 0.000 0.444 39 L N 0.899 122.143 121.223 0.035 0.000 2.316 39 L HA 0.138 4.478 4.340 0.000 0.000 0.207 39 L C 2.066 179.023 176.870 0.145 0.000 1.070 39 L CA 1.084 55.960 54.840 0.060 0.000 0.820 39 L CB 0.055 42.123 42.059 0.014 0.000 0.992 39 L HN 0.419 nan 8.230 nan 0.000 0.466 40 L N -3.492 117.783 121.223 0.087 0.000 2.375 40 L HA 0.164 4.504 4.340 0.000 0.000 0.215 40 L C 2.210 179.120 176.870 0.067 0.000 1.108 40 L CA 1.013 55.897 54.840 0.073 0.000 0.830 40 L CB -0.694 41.389 42.059 0.040 0.000 0.959 40 L HN -0.064 nan 8.230 nan 0.000 0.457 41 R N 0.190 120.732 120.500 0.070 0.000 2.193 41 R HA 0.021 4.361 4.340 0.000 0.000 0.213 41 R C 1.596 177.944 176.300 0.079 0.000 1.055 41 R CA 0.890 57.026 56.100 0.060 0.000 0.995 41 R CB -0.029 30.301 30.300 0.050 0.000 0.893 41 R HN 0.485 nan 8.270 nan 0.000 0.459 42 E N -0.883 119.396 120.200 0.132 0.000 2.276 42 E HA 0.057 4.407 4.350 0.000 0.000 0.193 42 E C 1.004 177.676 176.600 0.120 0.000 0.983 42 E CA 0.750 57.256 56.400 0.177 0.000 0.861 42 E CB 0.774 30.673 29.700 0.331 0.000 0.817 42 E HN 0.458 nan 8.360 nan 0.000 0.485 43 G N 0.975 109.847 108.800 0.120 0.000 2.135 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.183 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.183 43 G C 0.522 175.388 174.900 -0.057 0.000 1.004 43 G CA 0.051 45.155 45.100 0.007 0.000 0.677 43 G HN 0.235 nan 8.290 nan 0.000 0.512 44 F N 0.556 120.494 119.950 -0.019 0.000 2.558 44 F HA 0.347 4.874 4.527 0.000 0.000 0.298 44 F C 1.740 177.504 175.800 -0.060 0.000 1.119 44 F CA 1.383 59.360 58.000 -0.038 0.000 1.451 44 F CB 0.103 39.084 39.000 -0.032 0.000 1.091 44 F HN 0.479 nan 8.300 nan 0.000 0.563 45 I N -5.674 114.953 120.570 0.095 0.000 3.354 45 I HA 0.383 4.553 4.170 0.000 0.000 0.316 45 I C 0.742 176.853 176.117 -0.010 0.000 1.182 45 I CA -0.974 60.337 61.300 0.017 0.000 0.942 45 I CB 1.115 39.128 38.000 0.022 0.000 1.299 45 I HN -0.423 nan 8.210 nan 0.000 0.473 46 E N 0.953 121.134 120.200 -0.032 0.000 2.011 46 E HA 0.133 4.483 4.350 0.000 0.000 0.191 46 E C -0.045 176.548 176.600 -0.013 0.000 0.979 46 E CA 1.140 57.522 56.400 -0.031 0.000 0.822 46 E CB 0.026 29.699 29.700 -0.045 0.000 0.782 46 E HN 0.632 nan 8.360 nan 0.000 0.459 47 N N -1.624 117.069 118.700 -0.011 0.000 3.020 47 N HA 0.437 5.178 4.740 0.000 0.000 0.248 47 N C -1.965 173.545 175.510 0.000 0.000 1.480 47 N CA -0.208 52.841 53.050 -0.002 0.000 0.874 47 N CB 1.879 40.365 38.487 -0.002 0.000 1.433 47 N HN 0.055 nan 8.380 nan 0.000 0.530 48 A N 0.892 123.717 122.820 0.008 0.000 2.393 48 A HA 0.809 5.129 4.320 0.000 0.000 0.306 48 A C -0.645 176.953 177.584 0.023 0.000 1.050 48 A CA -0.521 51.525 52.037 0.015 0.000 0.724 48 A CB 1.383 20.393 19.000 0.017 0.000 1.248 48 A HN 0.599 nan 8.150 nan 0.000 0.424 49 R N 0.819 121.338 120.500 0.033 0.000 2.905 49 R HA 0.505 4.845 4.340 0.000 0.000 0.260 49 R C -0.957 175.395 176.300 0.085 0.000 1.086 49 R CA -0.881 55.249 56.100 0.050 0.000 0.978 49 R CB 1.463 31.789 30.300 0.043 0.000 1.215 49 R HN 0.663 nan 8.270 nan 0.000 0.480 50 K N 1.342 121.806 120.400 0.108 0.000 2.143 50 K HA 0.294 4.614 4.320 0.000 0.000 0.272 50 K C -0.655 176.094 176.600 0.247 0.000 1.001 50 K CA -0.377 56.004 56.287 0.156 0.000 0.915 50 K CB 1.289 33.862 32.500 0.123 0.000 1.047 50 K HN 0.537 nan 8.250 nan 0.000 0.458 51 H N -0.006 119.151 119.070 0.145 0.000 2.990 51 H HA 0.314 4.870 4.556 0.000 0.000 0.343 51 H C -1.595 173.833 175.328 0.166 0.000 1.270 51 H CA -0.497 55.629 56.048 0.131 0.000 1.118 51 H CB 1.943 31.769 29.762 0.107 0.000 1.861 51 H HN 0.499 nan 8.280 nan 0.000 0.544 52 Q N 1.513 121.097 119.800 -0.361 0.000 2.268 52 Q HA 0.267 4.607 4.340 0.000 0.000 0.266 52 Q C -0.574 175.244 176.000 -0.303 0.000 1.006 52 Q CA -0.464 55.191 55.803 -0.247 0.000 0.824 52 Q CB 1.761 30.307 28.738 -0.320 0.000 1.306 52 Q HN 0.851 nan 8.270 nan 0.000 0.424 53 E N 1.827 121.970 120.200 -0.095 0.000 2.046 53 E HA 0.118 4.468 4.350 0.000 0.000 0.199 53 E C -0.049 176.493 176.600 -0.096 0.000 0.948 53 E CA 0.166 56.507 56.400 -0.099 0.000 0.876 53 E CB 0.473 30.104 29.700 -0.114 0.000 0.901 53 E HN 0.192 nan 8.360 nan 0.000 0.479 54 R N 0.767 121.235 120.500 -0.054 0.000 2.547 54 R HA 0.191 4.531 4.340 0.000 0.000 0.280 54 R C -0.990 175.274 176.300 -0.059 0.000 1.630 54 R CA -0.099 55.966 56.100 -0.057 0.000 1.470 54 R CB -0.607 29.674 30.300 -0.032 0.000 1.178 54 R HN 0.253 nan 8.270 nan 0.000 0.591 55 N N 0.621 119.244 118.700 -0.128 0.000 2.900 55 N HA -0.236 4.504 4.740 0.000 0.000 0.240 55 N C -1.027 174.364 175.510 -0.197 0.000 0.953 55 N CA 1.404 54.352 53.050 -0.169 0.000 0.950 55 N CB -0.558 37.881 38.487 -0.080 0.000 1.102 55 N HN 0.565 nan 8.380 nan 0.000 0.593 56 K N 0.440 120.773 120.400 -0.111 0.000 2.235 56 K HA 0.326 4.646 4.320 0.000 0.000 0.266 56 K C -0.635 175.960 176.600 -0.009 0.000 0.980 56 K CA -0.446 55.840 56.287 -0.003 0.000 0.849 56 K CB 0.798 33.422 32.500 0.208 0.000 1.098 56 K HN 0.009 nan 8.250 nan 0.000 0.445 57 Y N 2.404 122.713 120.300 0.015 0.000 2.393 57 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 57 Y C -0.117 175.742 175.900 -0.069 0.000 1.029 57 Y CA -0.085 58.029 58.100 0.024 0.000 1.239 57 Y CB 0.382 38.828 38.460 -0.023 0.000 1.170 57 Y HN 0.400 nan 8.280 nan 0.000 0.515 58 F N 2.582 122.633 119.950 0.168 0.000 2.579 58 F HA 0.607 5.134 4.527 0.000 0.000 0.324 58 F C -0.688 175.199 175.800 0.146 0.000 1.058 58 F CA -1.070 57.011 58.000 0.135 0.000 0.944 58 F CB 1.446 40.516 39.000 0.118 0.000 1.245 58 F HN 0.143 nan 8.300 nan 0.000 0.477 59 L N 2.693 124.090 121.223 0.289 0.000 2.313 59 L HA 0.504 4.844 4.340 0.000 0.000 0.283 59 L C -0.784 176.176 176.870 0.150 0.000 1.013 59 L CA -1.005 53.943 54.840 0.180 0.000 0.816 59 L CB 1.646 43.763 42.059 0.097 0.000 1.236 59 L HN 0.240 nan 8.230 nan 0.000 0.419 60 V N 5.118 125.091 119.914 0.099 0.000 2.555 60 V HA 0.185 4.305 4.120 0.000 0.000 0.286 60 V C 0.046 176.150 176.094 0.017 0.000 1.044 60 V CA 0.014 62.327 62.300 0.022 0.000 1.026 60 V CB 1.429 33.231 31.823 -0.035 0.000 0.981 60 V HN 0.488 nan 8.190 nan 0.000 0.480 61 L N 5.661 126.886 121.223 0.003 0.000 2.427 61 L HA 0.427 4.767 4.340 0.000 0.000 0.264 61 L C 0.130 176.987 176.870 -0.022 0.000 0.989 61 L CA -0.289 54.550 54.840 -0.002 0.000 0.865 61 L CB 1.917 43.982 42.059 0.009 0.000 1.209 61 L HN 0.804 nan 8.230 nan 0.000 0.430 62 T N 2.254 116.788 114.554 -0.032 0.000 2.743 62 T HA 0.508 4.858 4.350 0.000 0.000 0.293 62 T C 0.082 174.737 174.700 -0.075 0.000 0.945 62 T CA -0.855 61.214 62.100 -0.052 0.000 1.030 62 T CB 0.965 69.802 68.868 -0.051 0.000 0.912 62 T HN 0.107 nan 8.240 nan 0.000 0.483 63 L N 2.255 123.409 121.223 -0.115 0.000 2.454 63 L HA 0.629 4.969 4.340 0.000 0.000 0.256 63 L C 0.794 177.471 176.870 -0.323 0.000 1.136 63 L CA -0.658 54.071 54.840 -0.185 0.000 0.804 63 L CB 0.212 42.161 42.059 -0.184 0.000 1.181 63 L HN 0.656 nan 8.230 nan 0.000 0.469 64 R N 0.305 120.594 120.500 -0.351 0.000 2.561 64 R HA 0.433 4.773 4.340 0.000 0.000 0.297 64 R C -0.985 175.090 176.300 -0.375 0.000 0.969 64 R CA -0.633 55.262 56.100 -0.342 0.000 0.879 64 R CB 1.462 31.664 30.300 -0.164 0.000 1.178 64 R HN 0.613 nan 8.270 nan 0.000 0.445 65 H N 1.758 120.811 119.070 -0.029 0.000 2.670 65 H HA 0.438 4.994 4.556 0.000 0.000 0.361 65 H C 0.344 175.668 175.328 -0.007 0.000 1.169 65 H CA -0.671 55.365 56.048 -0.021 0.000 1.198 65 H CB 2.028 31.782 29.762 -0.013 0.000 1.700 65 H HN 0.343 nan 8.280 nan 0.000 0.542 66 R N 0.298 120.889 120.500 0.153 0.000 2.568 66 R HA 0.257 4.597 4.340 0.000 0.000 0.206 66 R C 0.227 176.588 176.300 0.101 0.000 1.178 66 R CA -0.668 55.495 56.100 0.106 0.000 1.040 66 R CB 0.643 31.023 30.300 0.132 0.000 1.562 66 R HN 0.485 nan 8.270 nan 0.000 0.512 67 R N 1.186 121.743 120.500 0.095 0.000 2.707 67 R HA 0.110 4.450 4.340 0.000 0.000 0.270 67 R C -0.329 176.015 176.300 0.074 0.000 1.083 67 R CA -0.338 55.807 56.100 0.075 0.000 1.182 67 R CB -0.124 30.217 30.300 0.069 0.000 1.084 67 R HN 0.510 nan 8.270 nan 0.000 0.528 68 N N 1.968 120.697 118.700 0.049 0.000 2.470 68 N HA 0.099 4.839 4.740 0.000 0.000 0.268 68 N C 0.287 175.816 175.510 0.031 0.000 1.136 68 N CA 0.295 53.362 53.050 0.029 0.000 0.961 68 N CB 0.973 39.471 38.487 0.017 0.000 1.067 68 N HN 0.220 nan 8.380 nan 0.000 0.468 69 K N 1.245 121.652 120.400 0.013 0.000 1.763 69 K HA 0.277 4.597 4.320 0.000 0.000 0.265 69 K C 0.963 177.548 176.600 -0.024 0.000 0.886 69 K CA -0.586 55.705 56.287 0.006 0.000 0.737 69 K CB 0.688 33.195 32.500 0.011 0.000 2.312 69 K HN 0.244 nan 8.250 nan 0.000 0.831 70 K N -0.093 120.282 120.400 -0.042 0.000 2.186 70 K HA 0.064 4.384 4.320 0.000 0.000 0.202 70 K C 0.167 176.723 176.600 -0.073 0.000 1.052 70 K CA 0.987 57.244 56.287 -0.049 0.000 0.965 70 K CB 0.216 32.688 32.500 -0.046 0.000 0.746 70 K HN 0.561 nan 8.250 nan 0.000 0.457 71 G N 3.086 111.819 108.800 -0.112 0.000 2.618 71 G HA2 0.223 4.184 3.960 0.000 0.000 0.289 71 G HA3 0.223 4.184 3.960 0.000 0.000 0.289 71 G C -2.907 171.880 174.900 -0.188 0.000 1.493 71 G CA -0.904 44.113 45.100 -0.139 0.000 1.133 71 G HN 0.000 nan 8.290 nan 0.000 0.578 72 P HA -0.008 nan 4.420 nan 0.000 0.262 72 P C -0.629 176.636 177.300 -0.058 0.000 1.182 72 P CA 0.076 63.135 63.100 -0.068 0.000 0.761 72 P CB 0.778 32.453 31.700 -0.042 0.000 0.795 73 Y N 2.228 122.558 120.300 0.050 0.000 2.632 73 Y HA -0.022 4.528 4.550 0.000 0.000 0.329 73 Y C 1.212 177.129 175.900 0.028 0.000 1.174 73 Y CA 0.269 58.427 58.100 0.096 0.000 1.469 73 Y CB 0.100 38.649 38.460 0.148 0.000 1.242 73 Y HN 0.179 nan 8.280 nan 0.000 0.540 74 L N 3.377 124.677 121.223 0.128 0.000 2.439 74 L HA 0.086 4.426 4.340 0.000 0.000 0.261 74 L C 1.403 178.068 176.870 -0.341 0.000 1.153 74 L CA -0.172 54.635 54.840 -0.055 0.000 0.808 74 L CB 0.737 42.754 42.059 -0.071 0.000 1.126 74 L HN 0.735 nan 8.230 nan 0.000 0.460 75 N N 0.777 119.339 118.700 -0.231 0.000 2.080 75 N HA -0.087 4.653 4.740 0.000 0.000 0.189 75 N C -0.049 175.241 175.510 -0.365 0.000 1.036 75 N CA 1.000 53.883 53.050 -0.278 0.000 0.846 75 N CB 0.445 38.854 38.487 -0.131 0.000 1.015 75 N HN 0.633 nan 8.380 nan 0.000 0.423 76 T N 1.011 115.424 114.554 -0.234 0.000 2.770 76 T HA 0.327 4.677 4.350 0.000 0.000 0.297 76 T C 0.739 175.259 174.700 -0.300 0.000 0.997 76 T CA -0.547 61.460 62.100 -0.155 0.000 0.949 76 T CB 0.657 69.509 68.868 -0.027 0.000 0.941 76 T HN 0.012 nan 8.240 nan 0.000 0.457 77 F N 0.786 120.680 119.950 -0.093 0.000 2.234 77 F HA 0.126 4.653 4.527 0.000 0.000 0.296 77 F C 1.322 176.923 175.800 -0.333 0.000 1.089 77 F CA 0.464 58.353 58.000 -0.185 0.000 1.343 77 F CB 0.166 39.063 39.000 -0.171 0.000 1.040 77 F HN 0.515 nan 8.300 nan 0.000 0.498 78 H N -0.704 118.002 119.070 -0.606 0.000 2.974 78 H HA 0.611 5.167 4.556 0.000 0.000 0.366 78 H C -1.543 173.410 175.328 -0.626 0.000 1.155 78 H CA -1.220 54.425 56.048 -0.672 0.000 1.186 78 H CB 1.509 30.709 29.762 -0.938 0.000 1.799 78 H HN -0.089 nan 8.280 nan 0.000 0.541 79 L N 4.352 125.036 121.223 -0.899 0.000 2.406 79 L HA 0.497 4.837 4.340 0.000 0.000 0.272 79 L C -1.258 175.110 176.870 -0.838 0.000 0.980 79 L CA -0.635 53.772 54.840 -0.723 0.000 0.831 79 L CB 1.231 43.049 42.059 -0.402 0.000 1.253 79 L HN 0.556 nan 8.230 nan 0.000 0.406 80 K N 2.762 122.674 120.400 -0.814 0.000 2.523 80 K HA 0.493 4.813 4.320 0.000 0.000 0.257 80 K C -1.116 175.316 176.600 -0.279 0.000 0.932 80 K CA -0.694 55.274 56.287 -0.532 0.000 0.812 80 K CB 2.059 34.274 32.500 -0.475 0.000 1.326 80 K HN 0.405 nan 8.250 nan 0.000 0.433 81 R N 2.489 122.932 120.500 -0.096 0.000 2.357 81 R HA 0.330 4.670 4.340 0.000 0.000 0.296 81 R C 0.040 176.394 176.300 0.089 0.000 1.052 81 R CA -0.135 55.963 56.100 -0.004 0.000 0.988 81 R CB 0.806 31.092 30.300 -0.023 0.000 1.025 81 R HN 0.504 nan 8.270 nan 0.000 0.469 82 V N 1.470 121.451 119.914 0.111 0.000 2.581 82 V HA 0.066 4.186 4.120 0.000 0.000 0.240 82 V C 0.838 176.941 176.094 0.015 0.000 1.054 82 V CA 0.878 63.237 62.300 0.099 0.000 1.076 82 V CB 0.174 32.053 31.823 0.093 0.000 0.748 82 V HN 0.739 nan 8.190 nan 0.000 0.474 83 S N 1.730 117.418 115.700 -0.019 0.000 4.087 83 S HA 0.281 4.751 4.470 0.000 0.000 0.213 83 S C 0.399 174.968 174.600 -0.052 0.000 1.415 83 S CA -0.525 57.631 58.200 -0.073 0.000 0.893 83 S CB -0.755 62.375 63.200 -0.117 0.000 1.529 83 S HN 0.405 nan 8.310 nan 0.000 0.457 84 R N 3.358 123.838 120.500 -0.033 0.000 2.438 84 R HA 0.255 4.596 4.340 0.000 0.000 0.287 84 R C -2.385 173.899 176.300 -0.027 0.000 1.077 84 R CA -1.773 54.315 56.100 -0.021 0.000 1.034 84 R CB 0.090 30.387 30.300 -0.005 0.000 0.993 84 R HN 0.374 nan 8.270 nan 0.000 0.459 85 P HA -0.045 nan 4.420 nan 0.000 0.259 85 P C 0.338 177.633 177.300 -0.008 0.000 1.211 85 P CA 0.721 63.813 63.100 -0.014 0.000 0.810 85 P CB 0.509 32.204 31.700 -0.008 0.000 0.815 86 G N 2.287 111.082 108.800 -0.009 0.000 2.227 86 G HA2 -0.133 3.827 3.960 0.000 0.000 0.168 86 G HA3 -0.133 3.827 3.960 0.000 0.000 0.168 86 G C -0.374 174.523 174.900 -0.005 0.000 1.006 86 G CA -0.216 44.883 45.100 -0.001 0.000 0.684 86 G HN 0.557 nan 8.290 nan 0.000 0.489 87 L N 1.720 122.930 121.223 -0.020 0.000 2.400 87 L HA 0.503 4.843 4.340 0.000 0.000 0.261 87 L C 0.082 176.907 176.870 -0.075 0.000 1.554 87 L CA -0.675 54.147 54.840 -0.029 0.000 0.774 87 L CB 0.466 42.515 42.059 -0.017 0.000 0.964 87 L HN 0.126 nan 8.230 nan 0.000 0.524 88 R N 2.404 122.838 120.500 -0.109 0.000 2.296 88 R HA 0.372 4.713 4.340 0.000 0.000 0.323 88 R C -0.318 175.738 176.300 -0.406 0.000 1.067 88 R CA -0.379 55.556 56.100 -0.276 0.000 0.946 88 R CB 1.373 31.503 30.300 -0.282 0.000 0.991 88 R HN 0.342 nan 8.270 nan 0.000 0.448 89 I N 4.374 124.693 120.570 -0.418 0.000 2.353 89 I HA 0.258 4.428 4.170 0.000 0.000 0.293 89 I C -0.972 174.868 176.117 -0.461 0.000 0.992 89 I CA -0.762 60.354 61.300 -0.307 0.000 1.268 89 I CB 0.790 38.709 38.000 -0.134 0.000 1.387 89 I HN 0.468 nan 8.210 nan 0.000 0.478 90 Y N 4.720 125.027 120.300 0.012 0.000 2.406 90 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 90 Y C 0.237 176.144 175.900 0.012 0.000 0.975 90 Y CA -0.741 57.368 58.100 0.014 0.000 1.056 90 Y CB 2.067 40.536 38.460 0.015 0.000 1.210 90 Y HN 0.527 nan 8.280 nan 0.000 0.448 91 S N 2.531 118.337 115.700 0.177 0.000 2.599 91 S HA 0.640 5.110 4.470 0.000 0.000 0.287 91 S C -0.705 173.958 174.600 0.105 0.000 1.105 91 S CA -1.070 57.191 58.200 0.103 0.000 0.899 91 S CB 2.015 65.247 63.200 0.054 0.000 1.100 91 S HN 0.720 nan 8.310 nan 0.000 0.482 92 N N 0.224 118.975 118.700 0.086 0.000 2.645 92 N HA 0.144 4.884 4.740 0.000 0.000 0.308 92 N C 0.875 176.478 175.510 0.155 0.000 1.335 92 N CA -0.455 52.677 53.050 0.137 0.000 0.909 92 N CB -0.361 38.218 38.487 0.154 0.000 1.109 92 N HN 0.811 nan 8.380 nan 0.000 0.555 93 Y N -1.749 118.559 120.300 0.013 0.000 2.457 93 Y HA 0.235 4.785 4.550 0.000 0.000 0.292 93 Y C 1.859 177.763 175.900 0.007 0.000 1.125 93 Y CA 0.737 58.843 58.100 0.010 0.000 1.254 93 Y CB -0.308 38.156 38.460 0.007 0.000 1.012 93 Y HN 0.285 nan 8.280 nan 0.000 0.555 94 Q N 0.569 120.102 119.800 -0.444 0.000 2.396 94 Q HA 0.173 4.514 4.340 0.000 0.000 0.220 94 Q C 1.392 177.286 176.000 -0.176 0.000 0.900 94 Q CA 0.349 55.926 55.803 -0.377 0.000 0.925 94 Q CB 0.218 28.637 28.738 -0.531 0.000 1.065 94 Q HN 0.536 nan 8.270 nan 0.000 0.535 95 R N 0.737 121.164 120.500 -0.122 0.000 2.363 95 R HA 0.222 4.562 4.340 0.000 0.000 0.236 95 R C 0.485 176.762 176.300 -0.039 0.000 0.966 95 R CA -0.165 55.895 56.100 -0.066 0.000 1.100 95 R CB -0.130 30.147 30.300 -0.039 0.000 1.125 95 R HN 0.151 nan 8.270 nan 0.000 0.514 96 I N 2.571 123.122 120.570 -0.032 0.000 2.436 96 I HA 0.160 4.330 4.170 0.000 0.000 0.289 96 I C -2.207 173.891 176.117 -0.031 0.000 1.083 96 I CA -2.194 59.098 61.300 -0.013 0.000 1.372 96 I CB 0.973 38.980 38.000 0.012 0.000 1.408 96 I HN -0.129 nan 8.210 nan 0.000 0.516 97 P HA 0.129 nan 4.420 nan 0.000 0.268 97 P C -1.314 175.954 177.300 -0.053 0.000 1.204 97 P CA -0.120 62.940 63.100 -0.067 0.000 0.768 97 P CB 0.424 32.060 31.700 -0.106 0.000 0.842 98 R N 3.309 123.771 120.500 -0.063 0.000 2.522 98 R HA 0.294 4.634 4.340 0.000 0.000 0.290 98 R C -0.267 175.990 176.300 -0.072 0.000 1.216 98 R CA -0.272 55.799 56.100 -0.049 0.000 1.250 98 R CB -0.273 30.000 30.300 -0.045 0.000 1.143 98 R HN 0.404 nan 8.270 nan 0.000 0.553 99 I N 4.297 124.833 120.570 -0.057 0.000 2.517 99 I HA -0.016 4.155 4.170 0.000 0.000 0.285 99 I C 1.163 177.228 176.117 -0.087 0.000 1.106 99 I CA 0.132 61.382 61.300 -0.085 0.000 1.402 99 I CB -0.013 37.995 38.000 0.012 0.000 1.399 99 I HN 0.712 nan 8.210 nan 0.000 0.535 100 L N 5.812 126.928 121.223 -0.179 0.000 4.555 100 L HA -0.319 4.021 4.340 0.000 0.000 0.431 100 L C 1.212 178.033 176.870 -0.082 0.000 1.136 100 L CA 0.761 55.499 54.840 -0.169 0.000 0.972 100 L CB -2.220 39.739 42.059 -0.166 0.000 1.999 100 L HN 1.028 nan 8.230 nan 0.000 0.900 101 G N -1.378 107.384 108.800 -0.063 0.000 2.136 101 G HA2 0.054 4.014 3.960 0.000 0.000 0.242 101 G HA3 0.054 4.014 3.960 0.000 0.000 0.242 101 G C 0.982 175.876 174.900 -0.010 0.000 0.989 101 G CA 0.713 45.791 45.100 -0.037 0.000 0.682 101 G HN 1.710 nan 8.290 nan 0.000 0.522 102 G N -1.684 107.120 108.800 0.006 0.000 2.255 102 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 102 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 102 G C 1.202 176.138 174.900 0.060 0.000 0.998 102 G CA 0.752 45.870 45.100 0.031 0.000 0.656 102 G HN 0.682 nan 8.290 nan 0.000 0.490 103 M N 0.591 120.230 119.600 0.066 0.000 2.134 103 M HA 0.243 4.723 4.480 0.000 0.000 0.262 103 M C 1.728 178.146 176.300 0.197 0.000 1.076 103 M CA 1.820 57.187 55.300 0.111 0.000 1.143 103 M CB -0.109 32.551 32.600 0.100 0.000 1.346 103 M HN 0.317 nan 8.290 nan 0.000 0.421 104 G N 0.648 109.572 108.800 0.208 0.000 2.410 104 G HA2 0.633 4.593 3.960 0.000 0.000 0.330 104 G HA3 0.633 4.593 3.960 0.000 0.000 0.330 104 G C -0.844 174.189 174.900 0.222 0.000 1.142 104 G CA -0.730 44.563 45.100 0.322 0.000 0.902 104 G HN 0.334 nan 8.290 nan 0.000 0.491 105 I N -1.404 119.299 120.570 0.222 0.000 2.910 105 I HA 0.876 5.047 4.170 0.000 0.000 0.310 105 I C -0.004 176.182 176.117 0.115 0.000 1.043 105 I CA -1.466 59.915 61.300 0.135 0.000 1.053 105 I CB 2.621 40.691 38.000 0.115 0.000 1.242 105 I HN 0.563 nan 8.210 nan 0.000 0.452 106 A N 5.307 128.182 122.820 0.092 0.000 2.319 106 A HA 0.718 5.038 4.320 0.000 0.000 0.310 106 A C -0.296 177.320 177.584 0.054 0.000 1.152 106 A CA -0.657 51.441 52.037 0.100 0.000 0.783 106 A CB 0.672 19.729 19.000 0.095 0.000 1.184 106 A HN 0.726 nan 8.150 nan 0.000 0.474 107 I N 2.245 122.835 120.570 0.032 0.000 2.352 107 I HA 0.592 4.762 4.170 0.000 0.000 0.290 107 I C -0.603 175.527 176.117 0.023 0.000 1.036 107 I CA -0.210 61.099 61.300 0.013 0.000 1.336 107 I CB -0.028 37.961 38.000 -0.019 0.000 1.407 107 I HN 0.565 nan 8.210 nan 0.000 0.497 108 L N 3.307 124.546 121.223 0.027 0.000 2.370 108 L HA 0.680 5.020 4.340 0.000 0.000 0.266 108 L C 0.028 176.916 176.870 0.031 0.000 1.002 108 L CA -0.792 54.067 54.840 0.031 0.000 0.818 108 L CB 1.862 43.945 42.059 0.040 0.000 1.325 108 L HN 0.537 nan 8.230 nan 0.000 0.418 109 S N 1.169 116.890 115.700 0.034 0.000 2.399 109 S HA 0.487 4.958 4.470 0.000 0.000 0.301 109 S C 0.183 174.813 174.600 0.049 0.000 1.093 109 S CA -0.248 57.974 58.200 0.036 0.000 1.077 109 S CB -0.075 63.145 63.200 0.034 0.000 0.980 109 S HN 0.888 nan 8.310 nan 0.000 0.494 110 T N 2.315 116.893 114.554 0.041 0.000 2.884 110 T HA 0.388 4.738 4.350 0.000 0.000 0.277 110 T C 1.327 176.047 174.700 0.032 0.000 0.976 110 T CA -0.694 61.431 62.100 0.042 0.000 0.956 110 T CB 0.788 69.678 68.868 0.037 0.000 1.113 110 T HN 0.336 nan 8.240 nan 0.000 0.554 111 S N -0.004 115.712 115.700 0.026 0.000 2.453 111 S HA 0.001 4.471 4.470 0.000 0.000 0.231 111 S C 1.969 176.575 174.600 0.010 0.000 1.005 111 S CA 0.139 58.348 58.200 0.015 0.000 0.949 111 S CB -0.190 63.015 63.200 0.007 0.000 0.774 111 S HN 0.499 nan 8.310 nan 0.000 0.510 112 R N 0.654 121.161 120.500 0.011 0.000 2.254 112 R HA 0.341 4.681 4.340 0.000 0.000 0.195 112 R C 1.325 177.631 176.300 0.010 0.000 0.957 112 R CA 0.672 56.777 56.100 0.008 0.000 1.024 112 R CB -0.221 30.084 30.300 0.008 0.000 0.952 112 R HN 0.456 nan 8.270 nan 0.000 0.484 113 G N 0.973 109.781 108.800 0.013 0.000 2.480 113 G HA2 0.042 4.002 3.960 0.000 0.000 0.109 113 G HA3 0.042 4.002 3.960 0.000 0.000 0.109 113 G C -1.506 173.404 174.900 0.016 0.000 1.172 113 G CA -0.485 44.622 45.100 0.013 0.000 1.091 113 G HN 0.102 nan 8.290 nan 0.000 0.464 114 I N -0.918 119.661 120.570 0.015 0.000 2.437 114 I HA 0.776 4.946 4.170 0.000 0.000 0.279 114 I C -0.113 176.015 176.117 0.019 0.000 1.028 114 I CA -0.771 60.538 61.300 0.016 0.000 1.142 114 I CB 1.527 39.534 38.000 0.011 0.000 1.266 114 I HN 0.299 nan 8.210 nan 0.000 0.461 115 M N 3.702 123.316 119.600 0.023 0.000 2.706 115 M HA 0.594 5.074 4.480 0.000 0.000 0.304 115 M C 0.632 176.949 176.300 0.029 0.000 1.217 115 M CA -0.427 54.889 55.300 0.027 0.000 0.922 115 M CB 2.114 34.732 32.600 0.030 0.000 1.637 115 M HN 0.829 nan 8.290 nan 0.000 0.492 116 T N -3.059 111.515 114.554 0.033 0.000 2.906 116 T HA 0.344 4.694 4.350 0.000 0.000 0.283 116 T C 0.677 175.402 174.700 0.042 0.000 1.098 116 T CA -0.368 61.754 62.100 0.037 0.000 0.960 116 T CB 0.621 69.516 68.868 0.045 0.000 1.776 116 T HN 0.460 nan 8.240 nan 0.000 0.594 117 D N -0.255 120.173 120.400 0.047 0.000 2.137 117 D HA 0.075 4.715 4.640 0.000 0.000 0.202 117 D C 2.374 178.700 176.300 0.042 0.000 0.970 117 D CA 0.874 54.900 54.000 0.044 0.000 0.837 117 D CB -0.005 40.824 40.800 0.048 0.000 0.981 117 D HN 0.436 nan 8.370 nan 0.000 0.475 118 R N 0.348 120.876 120.500 0.046 0.000 2.100 118 R HA 0.083 4.423 4.340 0.000 0.000 0.220 118 R C 2.065 178.389 176.300 0.039 0.000 1.091 118 R CA 0.541 56.667 56.100 0.042 0.000 0.986 118 R CB 0.042 30.370 30.300 0.046 0.000 0.888 118 R HN 0.225 nan 8.270 nan 0.000 0.444 119 E N 0.831 121.055 120.200 0.040 0.000 2.208 119 E HA -0.082 4.268 4.350 0.000 0.000 0.193 119 E C 1.761 178.382 176.600 0.035 0.000 0.988 119 E CA 0.964 57.385 56.400 0.035 0.000 0.828 119 E CB 0.075 29.796 29.700 0.034 0.000 0.763 119 E HN 0.319 nan 8.360 nan 0.000 0.478 120 A N 0.891 123.735 122.820 0.039 0.000 2.123 120 A HA -0.009 4.312 4.320 0.000 0.000 0.214 120 A C 1.933 179.548 177.584 0.052 0.000 1.152 120 A CA 0.427 52.490 52.037 0.044 0.000 0.728 120 A CB 0.000 19.029 19.000 0.047 0.000 0.814 120 A HN 0.013 nan 8.150 nan 0.000 0.464 121 R N -0.777 119.753 120.500 0.050 0.000 2.161 121 R HA 0.196 4.536 4.340 0.000 0.000 0.213 121 R C 1.563 177.893 176.300 0.050 0.000 1.055 121 R CA 0.643 56.777 56.100 0.058 0.000 0.996 121 R CB -0.185 30.144 30.300 0.048 0.000 0.901 121 R HN 0.463 nan 8.270 nan 0.000 0.456 122 L N 0.319 121.565 121.223 0.038 0.000 2.270 122 L HA -0.045 4.295 4.340 0.000 0.000 0.210 122 L C 1.964 178.848 176.870 0.023 0.000 1.104 122 L CA 0.810 55.667 54.840 0.030 0.000 0.804 122 L CB -0.042 42.032 42.059 0.026 0.000 0.937 122 L HN 0.090 nan 8.230 nan 0.000 0.450 123 E N 0.205 120.420 120.200 0.024 0.000 2.190 123 E HA 0.027 4.377 4.350 0.000 0.000 0.191 123 E C 1.277 177.881 176.600 0.007 0.000 0.978 123 E CA 0.858 57.266 56.400 0.014 0.000 0.839 123 E CB 0.197 29.907 29.700 0.015 0.000 0.787 123 E HN 0.399 nan 8.360 nan 0.000 0.473 124 G N 1.999 110.812 108.800 0.021 0.000 2.248 124 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 124 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 124 G C -0.210 174.687 174.900 -0.004 0.000 1.085 124 G CA 0.504 45.610 45.100 0.010 0.000 0.845 124 G HN 0.212 nan 8.290 nan 0.000 0.494 125 I N -0.273 120.318 120.570 0.035 0.000 2.934 125 I HA 0.917 5.087 4.170 0.000 0.000 0.306 125 I C 0.504 176.664 176.117 0.072 0.000 1.110 125 I CA 0.020 61.341 61.300 0.035 0.000 1.019 125 I CB 2.109 40.121 38.000 0.020 0.000 1.227 125 I HN 0.473 nan 8.210 nan 0.000 0.434 126 G N 1.807 110.652 108.800 0.074 0.000 2.949 126 G HA2 0.843 4.803 3.960 0.000 0.000 0.285 126 G HA3 0.843 4.803 3.960 0.000 0.000 0.285 126 G C -0.875 174.075 174.900 0.083 0.000 1.395 126 G CA -0.344 44.810 45.100 0.089 0.000 0.901 126 G HN 1.150 nan 8.290 nan 0.000 0.519 127 G N -1.382 107.480 108.800 0.104 0.000 2.441 127 G HA2 0.382 4.342 3.960 0.000 0.000 0.225 127 G HA3 0.382 4.342 3.960 0.000 0.000 0.225 127 G C -1.395 173.617 174.900 0.186 0.000 1.200 127 G CA -0.406 44.777 45.100 0.137 0.000 0.947 127 G HN 0.674 nan 8.290 nan 0.000 0.484 128 E N 0.449 120.757 120.200 0.180 0.000 2.194 128 E HA 0.437 4.787 4.350 0.000 0.000 0.284 128 E C -0.221 176.395 176.600 0.027 0.000 1.035 128 E CA -0.458 55.997 56.400 0.092 0.000 0.836 128 E CB 0.492 30.243 29.700 0.084 0.000 1.070 128 E HN 0.299 nan 8.360 nan 0.000 0.401 129 I N 6.434 127.001 120.570 -0.006 0.000 2.347 129 I HA -0.024 4.146 4.170 0.000 0.000 0.294 129 I C 0.820 176.938 176.117 0.001 0.000 1.090 129 I CA -0.458 60.846 61.300 0.008 0.000 1.314 129 I CB 0.433 38.438 38.000 0.008 0.000 1.423 129 I HN 0.592 nan 8.210 nan 0.000 0.503 130 L N 7.000 128.231 121.223 0.013 0.000 1.982 130 L HA -0.018 4.322 4.340 0.000 0.000 0.206 130 L C 0.854 177.740 176.870 0.028 0.000 1.078 130 L CA 1.326 56.170 54.840 0.006 0.000 0.749 130 L CB -0.399 41.659 42.059 -0.002 0.000 0.894 130 L HN 0.829 nan 8.230 nan 0.000 0.436 131 C N -3.685 115.644 119.300 0.048 0.000 3.318 131 C HA 0.631 5.091 4.460 0.000 0.000 0.322 131 C C -1.143 173.943 174.990 0.160 0.000 1.398 131 C CA -1.426 57.637 59.018 0.075 0.000 1.339 131 C CB 0.962 28.672 27.740 -0.050 0.000 1.668 131 C HN 0.376 nan 8.230 nan 0.000 0.462 132 Y N 0.862 121.162 120.300 -0.000 0.000 2.338 132 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 132 Y C -0.489 175.457 175.900 0.077 0.000 0.968 132 Y CA -1.919 56.218 58.100 0.061 0.000 1.123 132 Y CB 0.402 38.945 38.460 0.138 0.000 1.165 132 Y HN 0.882 nan 8.280 nan 0.000 0.452 133 I N 3.405 124.003 120.570 0.046 0.000 2.377 133 I HA 0.743 4.913 4.170 0.000 0.000 0.293 133 I C -0.896 175.339 176.117 0.196 0.000 0.987 133 I CA -0.689 60.528 61.300 -0.138 0.000 1.185 133 I CB 1.273 38.913 38.000 -0.601 0.000 1.341 133 I HN 0.893 nan 8.210 nan 0.000 0.455 134 W N 0.000 121.369 121.300 0.114 0.000 2.388 134 W HA 0.000 4.660 4.660 0.000 0.000 0.303 134 W CA 0.000 57.574 57.345 0.381 0.000 1.226 134 W CB 0.000 29.665 29.460 0.341 0.000 1.126 134 W HN 0.000 nan 8.180 nan 0.000 0.535