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 1i4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKIPDFVVPG KcASVDRNKL WAEQTPNRNS YAGVWYQFAL TNNPYQLIEK DATA SEQUENCE cVRNEYSFDG KQFVIESTGI AYDGNLLKRN GKLYPNPFGE PHLSIDYENS DATA SEQUENCE FAAPLVILET DYSNYAcLYS cIDYNFGYHS DFSFIFSRSA NLADQYVKKc DATA SEQUENCE EAAFKNINVD TTRFVKTVQG SScPYDTQKT L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 K N 0.800 121.163 120.400 -0.062 0.000 2.318 2 K HA 0.828 5.175 4.320 0.044 0.000 0.249 2 K C -0.791 175.747 176.600 -0.104 0.000 0.942 2 K CA -0.778 55.468 56.287 -0.069 0.000 0.808 2 K CB 1.527 33.990 32.500 -0.060 0.000 1.189 2 K HN 0.666 nan 8.250 nan 0.000 0.428 3 I N -1.040 119.458 120.570 -0.121 0.000 3.174 3 I HA 0.665 4.862 4.170 0.044 0.000 0.313 3 I C -2.464 173.514 176.117 -0.232 0.000 1.155 3 I CA -2.876 58.313 61.300 -0.184 0.000 0.977 3 I CB 1.835 39.713 38.000 -0.203 0.000 1.248 3 I HN 0.482 nan 8.210 nan 0.000 0.453 4 P HA 0.119 nan 4.420 nan 0.000 0.267 4 P C -0.474 176.528 177.300 -0.497 0.000 1.200 4 P CA 0.039 62.814 63.100 -0.542 0.000 0.772 4 P CB 0.365 31.410 31.700 -1.092 0.000 0.855 5 D N 0.790 120.988 120.400 -0.336 0.000 2.378 5 D HA -0.134 4.532 4.640 0.044 0.000 0.227 5 D C 0.803 177.017 176.300 -0.143 0.000 1.012 5 D CA 0.618 54.513 54.000 -0.174 0.000 0.905 5 D CB -0.940 39.817 40.800 -0.071 0.000 0.895 5 D HN 0.476 nan 8.370 nan 0.000 0.532 6 F N -1.154 118.745 119.950 -0.086 0.000 2.664 6 F HA 0.406 4.960 4.527 0.045 0.000 0.303 6 F C -0.101 175.627 175.800 -0.120 0.000 1.092 6 F CA -1.043 56.859 58.000 -0.164 0.000 1.305 6 F CB -0.169 38.723 39.000 -0.179 0.000 1.054 6 F HN -0.247 nan 8.300 nan 0.000 0.565 7 V N 2.833 122.598 119.914 -0.248 0.000 2.328 7 V HA 0.460 4.607 4.120 0.044 0.000 0.278 7 V C -0.290 175.840 176.094 0.060 0.000 1.021 7 V CA -0.863 61.421 62.300 -0.027 0.000 0.838 7 V CB 1.198 32.960 31.823 -0.101 0.000 0.999 7 V HN 0.054 nan 8.190 nan 0.000 0.447 8 V N 7.378 127.281 119.914 -0.018 0.000 2.540 8 V HA 0.447 4.594 4.120 0.044 0.000 0.302 8 V C -2.397 173.581 176.094 -0.193 0.000 1.035 8 V CA -2.340 59.864 62.300 -0.160 0.000 0.873 8 V CB 2.299 33.839 31.823 -0.472 0.000 0.992 8 V HN 0.633 nan 8.190 nan 0.000 0.428 9 P HA 0.340 nan 4.420 nan 0.000 0.268 9 P C 0.487 177.689 177.300 -0.164 0.000 1.208 9 P CA 1.455 64.165 63.100 -0.650 0.000 0.777 9 P CB 0.421 31.841 31.700 -0.466 0.000 0.875 10 G N 0.309 109.017 108.800 -0.152 0.000 2.698 10 G HA2 -0.048 3.938 3.960 0.044 0.000 0.225 10 G HA3 -0.048 3.938 3.960 0.044 0.000 0.225 10 G C -0.947 174.022 174.900 0.115 0.000 1.345 10 G CA -0.550 44.547 45.100 -0.006 0.000 0.871 10 G HN 0.752 nan 8.290 nan 0.000 0.540 11 K N -0.447 119.920 120.400 -0.055 0.000 2.090 11 K HA 0.568 4.914 4.320 0.044 0.000 0.249 11 K C 0.540 176.838 176.600 -0.503 0.000 0.995 11 K CA -0.090 56.097 56.287 -0.168 0.000 0.914 11 K CB 0.893 33.324 32.500 -0.116 0.000 1.057 11 K HN 0.866 nan 8.250 nan 0.000 0.462 12 c N 1.828 120.161 118.600 -0.446 0.000 2.611 12 c HA 0.230 4.827 4.570 0.044 0.000 0.416 12 c C 1.056 175.001 174.090 -0.242 0.000 1.366 12 c CA -0.165 55.912 56.329 -0.421 0.000 1.761 12 c CB -0.888 41.511 42.510 -0.184 0.000 2.619 12 c HN 0.784 nan 8.230 nan 0.000 0.606 13 A N 3.244 125.963 122.820 -0.169 0.000 2.448 13 A HA 0.315 4.662 4.320 0.044 0.000 0.239 13 A C 1.574 179.127 177.584 -0.051 0.000 1.080 13 A CA 0.653 52.633 52.037 -0.095 0.000 0.779 13 A CB 0.088 19.039 19.000 -0.080 0.000 1.026 13 A HN 1.049 nan 8.150 nan 0.000 0.499 14 S N 0.335 116.004 115.700 -0.051 0.000 2.354 14 S HA -0.085 4.411 4.470 0.044 0.000 0.219 14 S C 0.628 175.215 174.600 -0.021 0.000 1.035 14 S CA 1.435 59.614 58.200 -0.035 0.000 1.037 14 S CB -0.891 62.288 63.200 -0.034 0.000 0.956 14 S HN 1.774 nan 8.310 nan 0.000 0.428 15 V N 2.512 122.405 119.914 -0.035 0.000 3.796 15 V HA -0.179 3.968 4.120 0.044 0.000 0.495 15 V C -0.106 175.987 176.094 -0.002 0.000 0.682 15 V CA 0.782 63.066 62.300 -0.027 0.000 1.997 15 V CB -1.377 30.451 31.823 0.008 0.000 2.406 15 V HN 0.776 nan 8.190 nan 0.000 0.506 16 D N 5.124 125.522 120.400 -0.004 0.000 2.598 16 D HA 0.071 4.738 4.640 0.044 0.000 0.231 16 D C 1.442 177.766 176.300 0.040 0.000 1.127 16 D CA 0.291 54.298 54.000 0.013 0.000 1.126 16 D CB 0.116 40.919 40.800 0.006 0.000 1.124 16 D HN 0.563 nan 8.370 nan 0.000 0.485 17 R N 0.957 121.490 120.500 0.054 0.000 2.096 17 R HA -0.121 4.246 4.340 0.044 0.000 0.235 17 R C 1.888 178.267 176.300 0.132 0.000 1.127 17 R CA 0.679 56.837 56.100 0.097 0.000 0.968 17 R CB -0.125 30.227 30.300 0.088 0.000 0.861 17 R HN 0.358 nan 8.270 nan 0.000 0.440 18 N N 1.374 120.132 118.700 0.096 0.000 2.166 18 N HA -0.190 4.576 4.740 0.044 0.000 0.186 18 N C 1.656 177.265 175.510 0.165 0.000 1.019 18 N CA 1.207 54.334 53.050 0.129 0.000 0.856 18 N CB 0.046 38.580 38.487 0.078 0.000 0.993 18 N HN 0.207 nan 8.380 nan 0.000 0.426 19 K N 0.947 121.412 120.400 0.108 0.000 2.026 19 K HA -0.090 4.257 4.320 0.044 0.000 0.208 19 K C 2.259 178.919 176.600 0.100 0.000 1.048 19 K CA 0.767 57.106 56.287 0.087 0.000 0.929 19 K CB -0.173 32.358 32.500 0.052 0.000 0.713 19 K HN 0.159 nan 8.250 nan 0.000 0.439 20 L N 0.094 121.383 121.223 0.110 0.000 2.046 20 L HA -0.192 4.174 4.340 0.044 0.000 0.208 20 L C 2.600 179.554 176.870 0.139 0.000 1.077 20 L CA 1.368 56.265 54.840 0.095 0.000 0.747 20 L CB -0.636 41.473 42.059 0.083 0.000 0.896 20 L HN 0.484 nan 8.230 nan 0.000 0.432 21 W N 1.140 122.447 121.300 0.012 0.000 2.333 21 W HA -0.278 4.410 4.660 0.046 0.000 0.316 21 W C 2.437 178.966 176.519 0.018 0.000 1.215 21 W CA 1.830 59.186 57.345 0.018 0.000 1.278 21 W CB -0.048 29.429 29.460 0.028 0.000 1.154 21 W HN 0.191 nan 8.180 nan 0.000 0.486 22 A N 0.616 123.519 122.820 0.139 0.000 1.933 22 A HA -0.234 4.113 4.320 0.044 0.000 0.218 22 A C 1.777 179.337 177.584 -0.040 0.000 1.175 22 A CA 1.883 53.932 52.037 0.020 0.000 0.628 22 A CB -0.914 18.140 19.000 0.089 0.000 0.814 22 A HN 0.499 nan 8.150 nan 0.000 0.444 23 E N -0.644 119.552 120.200 -0.007 0.000 2.150 23 E HA -0.209 4.168 4.350 0.044 0.000 0.193 23 E C 2.148 178.730 176.600 -0.030 0.000 0.985 23 E CA 1.380 57.778 56.400 -0.004 0.000 0.814 23 E CB -0.111 29.606 29.700 0.028 0.000 0.752 23 E HN 0.758 nan 8.360 nan 0.000 0.466 24 Q N -0.547 119.197 119.800 -0.092 0.000 2.339 24 Q HA 0.008 4.375 4.340 0.044 0.000 0.205 24 Q C 2.014 177.865 176.000 -0.248 0.000 0.925 24 Q CA 0.864 56.602 55.803 -0.108 0.000 0.898 24 Q CB 0.422 29.073 28.738 -0.146 0.000 1.013 24 Q HN 0.128 nan 8.270 nan 0.000 0.504 25 T N 1.794 116.107 114.554 -0.401 0.000 2.720 25 T HA -0.107 4.269 4.350 0.044 0.000 0.268 25 T C -1.052 173.494 174.700 -0.257 0.000 1.037 25 T CA 1.199 63.040 62.100 -0.431 0.000 1.144 25 T CB -1.031 67.546 68.868 -0.485 0.000 0.864 25 T HN 0.217 nan 8.240 nan 0.000 0.444 26 P HA 0.094 nan 4.420 nan 0.000 0.234 26 P C 0.729 177.920 177.300 -0.182 0.000 1.167 26 P CA 0.746 63.758 63.100 -0.147 0.000 0.763 26 P CB 0.090 31.725 31.700 -0.108 0.000 0.835 27 N N -0.930 117.636 118.700 -0.222 0.000 2.235 27 N HA 0.110 4.877 4.740 0.044 0.000 0.231 27 N C 1.219 176.578 175.510 -0.253 0.000 1.177 27 N CA -0.131 52.730 53.050 -0.315 0.000 0.874 27 N CB 0.260 38.438 38.487 -0.515 0.000 1.097 27 N HN -0.041 nan 8.380 nan 0.000 0.518 28 R N 0.997 121.311 120.500 -0.310 0.000 2.096 28 R HA 0.044 4.411 4.340 0.044 0.000 0.235 28 R C 1.414 177.553 176.300 -0.268 0.000 1.127 28 R CA 0.702 56.560 56.100 -0.404 0.000 0.968 28 R CB -0.561 28.931 30.300 -1.348 0.000 0.861 28 R HN 0.329 nan 8.270 nan 0.000 0.440 29 N N 0.466 119.000 118.700 -0.276 0.000 2.244 29 N HA -0.063 4.703 4.740 0.044 0.000 0.183 29 N C 1.411 176.954 175.510 0.054 0.000 1.016 29 N CA 1.058 54.093 53.050 -0.024 0.000 0.866 29 N CB 0.004 38.499 38.487 0.012 0.000 0.980 29 N HN 0.089 nan 8.380 nan 0.000 0.430 30 S N -0.200 115.476 115.700 -0.040 0.000 2.481 30 S HA -0.073 4.424 4.470 0.044 0.000 0.231 30 S C 1.441 176.200 174.600 0.264 0.000 0.996 30 S CA 0.169 58.349 58.200 -0.032 0.000 0.942 30 S CB -0.120 62.867 63.200 -0.356 0.000 0.768 30 S HN 0.416 nan 8.310 nan 0.000 0.520 31 Y N 2.184 122.668 120.300 0.306 0.000 2.523 31 Y HA 0.448 5.025 4.550 0.045 0.000 0.279 31 Y C 1.151 177.352 175.900 0.501 0.000 1.139 31 Y CA -0.422 58.004 58.100 0.543 0.000 1.296 31 Y CB -0.402 38.332 38.460 0.458 0.000 1.045 31 Y HN 0.202 nan 8.280 nan 0.000 0.538 32 A N 0.044 123.133 122.820 0.449 0.000 2.292 32 A HA 0.565 4.912 4.320 0.044 0.000 0.265 32 A C 1.055 178.672 177.584 0.055 0.000 1.133 32 A CA 0.499 52.778 52.037 0.402 0.000 0.807 32 A CB -0.825 18.456 19.000 0.468 0.000 1.102 32 A HN 0.871 nan 8.150 nan 0.000 0.502 33 G N -2.382 106.441 108.800 0.038 0.000 2.512 33 G HA2 0.125 4.112 3.960 0.044 0.000 0.210 33 G HA3 0.125 4.112 3.960 0.044 0.000 0.210 33 G C -0.557 174.154 174.900 -0.315 0.000 1.295 33 G CA -0.331 44.679 45.100 -0.151 0.000 0.934 33 G HN 1.630 nan 8.290 nan 0.000 0.554 34 V N 0.270 119.906 119.914 -0.464 0.000 2.394 34 V HA 0.668 4.815 4.120 0.044 0.000 0.282 34 V C -0.445 175.176 176.094 -0.789 0.000 1.031 34 V CA 0.037 62.004 62.300 -0.556 0.000 0.881 34 V CB 1.191 32.721 31.823 -0.488 0.000 0.982 34 V HN 0.613 nan 8.190 nan 0.000 0.451 35 W N 3.633 124.487 121.300 -0.743 0.000 2.656 35 W HA 0.637 5.324 4.660 0.046 0.000 0.327 35 W C -0.820 175.174 176.519 -0.876 0.000 1.041 35 W CA -0.575 56.335 57.345 -0.726 0.000 1.229 35 W CB 1.504 30.472 29.460 -0.819 0.000 1.397 35 W HN 0.455 nan 8.180 nan 0.000 0.479 36 Y N 1.377 121.575 120.300 -0.171 0.000 2.334 36 Y HA 0.230 4.806 4.550 0.044 0.000 0.328 36 Y C 0.532 176.339 175.900 -0.155 0.000 1.130 36 Y CA -0.964 57.039 58.100 -0.162 0.000 1.163 36 Y CB 1.223 39.650 38.460 -0.055 0.000 1.207 36 Y HN 0.288 nan 8.280 nan 0.000 0.471 37 Q N 3.342 123.151 119.800 0.015 0.000 2.344 37 Q HA 0.083 4.450 4.340 0.044 0.000 0.253 37 Q C 0.079 176.281 176.000 0.338 0.000 1.050 37 Q CA -0.157 55.758 55.803 0.187 0.000 0.912 37 Q CB 0.235 29.105 28.738 0.220 0.000 1.258 37 Q HN 0.889 nan 8.270 nan 0.000 0.443 38 F N 4.018 124.138 119.950 0.284 0.000 2.187 38 F HA 0.255 4.809 4.527 0.044 0.000 0.295 38 F C 0.088 176.015 175.800 0.213 0.000 1.091 38 F CA 1.001 59.134 58.000 0.222 0.000 1.308 38 F CB 0.459 39.586 39.000 0.211 0.000 1.030 38 F HN 0.569 nan 8.300 nan 0.000 0.487 39 A N 0.013 122.997 122.820 0.274 0.000 2.608 39 A HA 0.643 4.990 4.320 0.044 0.000 0.292 39 A C -1.724 176.118 177.584 0.429 0.000 1.066 39 A CA -0.276 51.879 52.037 0.198 0.000 0.676 39 A CB 1.076 20.157 19.000 0.135 0.000 1.277 39 A HN 0.543 nan 8.150 nan 0.000 0.413 40 L N -1.072 120.356 121.223 0.341 0.000 2.518 40 L HA 0.923 5.289 4.340 0.044 0.000 0.257 40 L C -0.271 176.506 176.870 -0.156 0.000 0.980 40 L CA -0.496 54.410 54.840 0.110 0.000 0.837 40 L CB 1.947 44.017 42.059 0.019 0.000 1.410 40 L HN 0.951 nan 8.230 nan 0.000 0.410 41 T N -1.313 112.918 114.554 -0.540 0.000 2.904 41 T HA 0.238 4.614 4.350 0.044 0.000 0.290 41 T C 0.350 174.912 174.700 -0.229 0.000 1.018 41 T CA -0.486 61.323 62.100 -0.486 0.000 1.075 41 T CB 0.777 69.243 68.868 -0.670 0.000 0.986 41 T HN 0.724 nan 8.240 nan 0.000 0.523 42 N N 2.568 121.204 118.700 -0.106 0.000 2.236 42 N HA -0.102 4.665 4.740 0.044 0.000 0.274 42 N C -0.698 174.739 175.510 -0.122 0.000 1.339 42 N CA 0.552 53.589 53.050 -0.021 0.000 0.845 42 N CB -0.533 38.048 38.487 0.156 0.000 1.091 42 N HN 0.743 nan 8.380 nan 0.000 0.489 43 N N 4.727 123.320 118.700 -0.179 0.000 2.540 43 N HA 0.312 5.078 4.740 0.044 0.000 0.275 43 N C -2.355 172.903 175.510 -0.421 0.000 1.053 43 N CA -1.588 51.284 53.050 -0.297 0.000 0.876 43 N CB 1.735 40.150 38.487 -0.119 0.000 1.284 43 N HN 0.368 nan 8.380 nan 0.000 0.518 44 P HA 0.080 nan 4.420 nan 0.000 0.249 44 P C 0.098 177.009 177.300 -0.649 0.000 1.229 44 P CA 0.485 63.191 63.100 -0.658 0.000 0.788 44 P CB 0.170 31.424 31.700 -0.744 0.000 1.072 45 Y N -0.426 119.680 120.300 -0.325 0.000 2.507 45 Y HA 0.207 4.782 4.550 0.042 0.000 0.263 45 Y C 1.481 177.278 175.900 -0.172 0.000 1.093 45 Y CA -0.376 57.564 58.100 -0.266 0.000 1.285 45 Y CB -0.644 37.613 38.460 -0.339 0.000 1.115 45 Y HN -0.062 nan 8.280 nan 0.000 0.533 46 Q N 1.773 121.582 119.800 0.015 0.000 2.286 46 Q HA 0.127 4.494 4.340 0.044 0.000 0.265 46 Q C 0.266 176.347 176.000 0.135 0.000 1.080 46 Q CA 0.498 56.340 55.803 0.066 0.000 0.906 46 Q CB 0.344 29.166 28.738 0.140 0.000 1.227 46 Q HN 0.529 nan 8.270 nan 0.000 0.409 47 L N 4.078 125.358 121.223 0.094 0.000 2.492 47 L HA 0.187 4.554 4.340 0.044 0.000 0.223 47 L C 0.256 177.247 176.870 0.200 0.000 1.132 47 L CA 0.069 55.012 54.840 0.171 0.000 0.850 47 L CB -0.082 42.023 42.059 0.077 0.000 0.966 47 L HN 0.628 nan 8.230 nan 0.000 0.454 48 I N -0.033 120.596 120.570 0.098 0.000 2.304 48 I HA 0.050 4.247 4.170 0.044 0.000 0.291 48 I C 1.178 177.233 176.117 -0.102 0.000 1.018 48 I CA 0.035 61.333 61.300 -0.003 0.000 1.260 48 I CB 1.653 39.661 38.000 0.013 0.000 1.390 48 I HN 0.070 nan 8.210 nan 0.000 0.475 49 E N 6.083 126.046 120.200 -0.395 0.000 2.075 49 E HA 0.062 4.439 4.350 0.044 0.000 0.190 49 E C 0.142 176.596 176.600 -0.244 0.000 0.969 49 E CA 0.851 56.886 56.400 -0.608 0.000 0.815 49 E CB 0.584 29.565 29.700 -1.198 0.000 0.776 49 E HN 0.533 nan 8.360 nan 0.000 0.457 50 K N -1.075 119.218 120.400 -0.178 0.000 2.328 50 K HA 0.363 4.709 4.320 0.044 0.000 0.246 50 K C -0.490 176.102 176.600 -0.015 0.000 0.955 50 K CA -0.460 55.777 56.287 -0.084 0.000 0.817 50 K CB 2.136 34.576 32.500 -0.100 0.000 1.208 50 K HN 0.148 nan 8.250 nan 0.000 0.432 51 c N 0.416 119.043 118.600 0.044 0.000 4.432 51 c HA -0.119 4.478 4.570 0.044 0.000 0.294 51 c C 0.525 174.761 174.090 0.244 0.000 1.398 51 c CA -0.405 56.010 56.329 0.143 0.000 1.988 51 c CB -3.029 39.478 42.510 -0.005 0.000 1.251 51 c HN 0.545 nan 8.230 nan 0.000 0.791 52 V N 1.772 121.788 119.914 0.170 0.000 2.450 52 V HA 0.178 4.324 4.120 0.044 0.000 0.281 52 V C 0.753 176.900 176.094 0.089 0.000 1.019 52 V CA 1.009 63.378 62.300 0.114 0.000 1.062 52 V CB 0.534 32.412 31.823 0.091 0.000 0.979 52 V HN 0.546 nan 8.190 nan 0.000 0.477 53 R N 4.864 125.375 120.500 0.018 0.000 2.451 53 R HA 0.380 4.747 4.340 0.044 0.000 0.307 53 R C -1.029 175.167 176.300 -0.173 0.000 0.965 53 R CA -0.544 55.448 56.100 -0.179 0.000 0.865 53 R CB 0.919 31.161 30.300 -0.096 0.000 1.174 53 R HN 0.735 nan 8.270 nan 0.000 0.455 54 N N 3.543 122.066 118.700 -0.296 0.000 2.476 54 N HA 0.106 4.872 4.740 0.044 0.000 0.257 54 N C -1.295 174.111 175.510 -0.172 0.000 0.970 54 N CA -0.414 52.562 53.050 -0.123 0.000 0.938 54 N CB 2.142 40.554 38.487 -0.125 0.000 1.144 54 N HN 0.610 nan 8.380 nan 0.000 0.500 55 E N 2.774 122.996 120.200 0.037 0.000 2.109 55 E HA 0.214 4.591 4.350 0.044 0.000 0.278 55 E C -1.036 175.770 176.600 0.344 0.000 0.954 55 E CA -0.498 55.934 56.400 0.054 0.000 0.779 55 E CB 0.585 30.295 29.700 0.017 0.000 1.093 55 E HN 0.286 nan 8.360 nan 0.000 0.401 56 Y N 1.678 122.020 120.300 0.071 0.000 2.341 56 Y HA 0.352 4.929 4.550 0.044 0.000 0.337 56 Y C -0.099 175.953 175.900 0.252 0.000 1.014 56 Y CA -1.579 56.633 58.100 0.185 0.000 1.111 56 Y CB 2.140 40.707 38.460 0.179 0.000 1.194 56 Y HN 0.321 nan 8.280 nan 0.000 0.462 57 S N 4.161 120.112 115.700 0.418 0.000 2.478 57 S HA 0.454 4.951 4.470 0.044 0.000 0.312 57 S C -1.294 173.515 174.600 0.349 0.000 1.094 57 S CA -0.577 57.810 58.200 0.311 0.000 1.081 57 S CB 0.870 64.168 63.200 0.164 0.000 1.007 57 S HN 0.412 nan 8.310 nan 0.000 0.475 58 F N 4.061 124.075 119.950 0.107 0.000 2.427 58 F HA 0.416 4.970 4.527 0.044 0.000 0.346 58 F C 0.455 176.184 175.800 -0.119 0.000 1.120 58 F CA -1.407 56.501 58.000 -0.154 0.000 1.033 58 F CB 1.088 39.925 39.000 -0.271 0.000 1.126 58 F HN 0.617 nan 8.300 nan 0.000 0.462 59 D N 2.364 122.287 120.400 -0.795 0.000 2.402 59 D HA 0.259 4.926 4.640 0.044 0.000 0.216 59 D C 1.444 177.289 176.300 -0.758 0.000 1.128 59 D CA 0.476 54.141 54.000 -0.559 0.000 0.833 59 D CB 0.275 40.884 40.800 -0.318 0.000 0.971 59 D HN 0.850 nan 8.370 nan 0.000 0.503 60 G N 0.514 108.371 108.800 -1.572 0.000 2.234 60 G HA2 -0.288 3.699 3.960 0.044 0.000 0.235 60 G HA3 -0.288 3.699 3.960 0.044 0.000 0.235 60 G C 1.141 175.633 174.900 -0.680 0.000 0.997 60 G CA 0.303 44.787 45.100 -1.027 0.000 0.623 60 G HN 0.283 nan 8.290 nan 0.000 0.514 61 K N 0.013 120.020 120.400 -0.655 0.000 2.544 61 K HA 0.273 4.620 4.320 0.044 0.000 0.213 61 K C 1.011 177.554 176.600 -0.096 0.000 1.392 61 K CA 1.283 57.436 56.287 -0.223 0.000 0.980 61 K CB 0.786 33.197 32.500 -0.148 0.000 1.177 61 K HN 0.875 nan 8.250 nan 0.000 0.570 62 Q N -1.182 118.477 119.800 -0.234 0.000 2.685 62 Q HA 0.450 4.817 4.340 0.044 0.000 0.301 62 Q C -1.375 174.577 176.000 -0.080 0.000 0.924 62 Q CA -0.860 54.952 55.803 0.016 0.000 0.755 62 Q CB 0.920 29.732 28.738 0.124 0.000 1.470 62 Q HN -0.160 nan 8.270 nan 0.000 0.434 63 F N 0.493 120.570 119.950 0.212 0.000 2.420 63 F HA 0.544 5.097 4.527 0.044 0.000 0.342 63 F C -0.216 175.583 175.800 -0.002 0.000 1.113 63 F CA -0.879 57.201 58.000 0.134 0.000 1.059 63 F CB 2.010 41.034 39.000 0.040 0.000 1.128 63 F HN 0.257 nan 8.300 nan 0.000 0.475 64 V N 5.068 125.087 119.914 0.174 0.000 2.439 64 V HA 0.403 4.550 4.120 0.044 0.000 0.282 64 V C 0.078 176.216 176.094 0.073 0.000 1.039 64 V CA -0.620 61.726 62.300 0.078 0.000 0.913 64 V CB 1.348 33.205 31.823 0.057 0.000 0.983 64 V HN 0.527 nan 8.190 nan 0.000 0.460 65 I N 4.124 124.691 120.570 -0.005 0.000 2.465 65 I HA 0.488 4.685 4.170 0.044 0.000 0.291 65 I C -0.249 175.920 176.117 0.087 0.000 1.014 65 I CA -0.505 60.818 61.300 0.039 0.000 1.093 65 I CB 2.067 40.010 38.000 -0.096 0.000 1.267 65 I HN 0.573 nan 8.210 nan 0.000 0.431 66 E N 4.529 124.821 120.200 0.154 0.000 2.145 66 E HA 0.409 4.785 4.350 0.044 0.000 0.262 66 E C -1.150 175.552 176.600 0.170 0.000 0.883 66 E CA -0.476 56.008 56.400 0.140 0.000 0.748 66 E CB 1.922 31.681 29.700 0.099 0.000 1.140 66 E HN 0.445 nan 8.360 nan 0.000 0.417 67 S N 2.009 117.839 115.700 0.218 0.000 2.437 67 S HA 0.485 4.981 4.470 0.044 0.000 0.305 67 S C -0.097 174.580 174.600 0.128 0.000 1.109 67 S CA -0.658 57.659 58.200 0.194 0.000 1.099 67 S CB 1.228 64.599 63.200 0.285 0.000 1.004 67 S HN 0.598 nan 8.310 nan 0.000 0.475 68 T N -0.041 114.565 114.554 0.086 0.000 2.883 68 T HA 0.976 5.353 4.350 0.044 0.000 0.296 68 T C 0.092 174.839 174.700 0.077 0.000 1.117 68 T CA -0.330 61.817 62.100 0.079 0.000 1.006 68 T CB 1.908 70.824 68.868 0.080 0.000 1.191 68 T HN 0.940 nan 8.240 nan 0.000 0.508 69 G N 0.302 109.139 108.800 0.063 0.000 2.368 69 G HA2 0.377 4.363 3.960 0.044 0.000 0.269 69 G HA3 0.377 4.363 3.960 0.044 0.000 0.269 69 G C -2.005 172.898 174.900 0.005 0.000 1.291 69 G CA -0.735 44.393 45.100 0.047 0.000 0.903 69 G HN 0.821 nan 8.290 nan 0.000 0.483 70 I N 1.973 122.524 120.570 -0.033 0.000 2.354 70 I HA 0.639 4.835 4.170 0.044 0.000 0.292 70 I C 1.123 177.179 176.117 -0.103 0.000 0.989 70 I CA -0.770 60.495 61.300 -0.059 0.000 1.188 70 I CB 0.485 38.439 38.000 -0.077 0.000 1.342 70 I HN 0.887 nan 8.210 nan 0.000 0.457 71 A N 5.360 128.142 122.820 -0.063 0.000 2.327 71 A HA 0.237 4.584 4.320 0.044 0.000 0.255 71 A C 0.591 178.120 177.584 -0.093 0.000 1.099 71 A CA 0.082 52.092 52.037 -0.044 0.000 0.801 71 A CB 0.013 19.035 19.000 0.036 0.000 1.062 71 A HN 0.659 nan 8.150 nan 0.000 0.496 72 Y N -0.147 120.153 120.300 -0.000 0.000 2.483 72 Y HA -0.166 4.411 4.550 0.045 0.000 0.291 72 Y C 1.762 177.661 175.900 -0.003 0.000 1.143 72 Y CA 1.829 59.927 58.100 -0.003 0.000 1.289 72 Y CB -0.036 38.419 38.460 -0.009 0.000 0.983 72 Y HN 0.778 nan 8.280 nan 0.000 0.556 73 D N -1.961 118.507 120.400 0.114 0.000 2.340 73 D HA 0.114 4.781 4.640 0.044 0.000 0.220 73 D C 1.836 178.153 176.300 0.029 0.000 1.039 73 D CA 0.837 54.877 54.000 0.066 0.000 0.866 73 D CB -0.111 40.722 40.800 0.055 0.000 0.913 73 D HN 0.273 nan 8.370 nan 0.000 0.523 74 G N -0.177 108.627 108.800 0.007 0.000 2.175 74 G HA2 -0.258 3.728 3.960 0.044 0.000 0.244 74 G HA3 -0.258 3.728 3.960 0.044 0.000 0.244 74 G C 0.025 174.919 174.900 -0.010 0.000 0.982 74 G CA -0.151 44.942 45.100 -0.011 0.000 0.641 74 G HN 0.395 nan 8.290 nan 0.000 0.527 75 N N 0.270 118.971 118.700 0.001 0.000 2.508 75 N HA 0.535 5.302 4.740 0.044 0.000 0.285 75 N C 0.776 176.287 175.510 0.001 0.000 1.144 75 N CA -0.463 52.590 53.050 0.004 0.000 0.978 75 N CB 1.077 39.572 38.487 0.015 0.000 1.180 75 N HN 0.266 nan 8.380 nan 0.000 0.484 76 L N 1.173 122.399 121.223 0.004 0.000 2.506 76 L HA 0.080 4.447 4.340 0.044 0.000 0.281 76 L C -0.003 176.880 176.870 0.022 0.000 1.228 76 L CA 0.284 55.130 54.840 0.010 0.000 0.850 76 L CB 0.073 42.141 42.059 0.014 0.000 1.110 76 L HN 0.317 nan 8.230 nan 0.000 0.496 77 L N 3.738 124.979 121.223 0.029 0.000 2.482 77 L HA 0.472 4.839 4.340 0.044 0.000 0.263 77 L C -0.885 176.018 176.870 0.055 0.000 0.957 77 L CA -0.384 54.481 54.840 0.041 0.000 0.836 77 L CB 1.754 43.837 42.059 0.040 0.000 1.324 77 L HN 0.503 nan 8.230 nan 0.000 0.406 78 K N 4.350 124.789 120.400 0.065 0.000 2.292 78 K HA 0.700 5.047 4.320 0.044 0.000 0.257 78 K C -1.158 175.506 176.600 0.106 0.000 0.940 78 K CA -0.659 55.678 56.287 0.084 0.000 0.811 78 K CB 1.285 33.831 32.500 0.076 0.000 1.120 78 K HN 0.717 nan 8.250 nan 0.000 0.428 79 R N 2.865 123.454 120.500 0.149 0.000 2.534 79 R HA 0.329 4.696 4.340 0.044 0.000 0.301 79 R C -0.810 175.658 176.300 0.281 0.000 0.961 79 R CA -1.015 55.218 56.100 0.222 0.000 0.871 79 R CB 1.395 31.836 30.300 0.235 0.000 1.170 79 R HN 0.587 nan 8.270 nan 0.000 0.446 80 N N 1.175 120.004 118.700 0.216 0.000 2.434 80 N HA 0.301 5.068 4.740 0.044 0.000 0.272 80 N C -0.319 175.162 175.510 -0.048 0.000 1.040 80 N CA 0.035 53.145 53.050 0.100 0.000 0.956 80 N CB 2.049 40.575 38.487 0.065 0.000 1.108 80 N HN 0.746 nan 8.380 nan 0.000 0.481 81 G N 0.854 109.466 108.800 -0.314 0.000 2.658 81 G HA2 0.667 4.654 3.960 0.044 0.000 0.292 81 G HA3 0.667 4.654 3.960 0.044 0.000 0.292 81 G C -0.929 173.735 174.900 -0.393 0.000 1.320 81 G CA -0.507 44.085 45.100 -0.847 0.000 0.933 81 G HN 0.345 nan 8.290 nan 0.000 0.476 82 K N -0.801 119.396 120.400 -0.338 0.000 2.502 82 K HA 0.574 4.920 4.320 0.044 0.000 0.257 82 K C -1.876 174.641 176.600 -0.138 0.000 0.938 82 K CA -0.767 55.469 56.287 -0.085 0.000 0.819 82 K CB 2.898 35.501 32.500 0.171 0.000 1.333 82 K HN 0.279 nan 8.250 nan 0.000 0.434 83 L N 3.435 124.657 121.223 -0.002 0.000 2.372 83 L HA 0.513 4.880 4.340 0.044 0.000 0.274 83 L C -1.789 175.195 176.870 0.190 0.000 0.988 83 L CA -0.282 54.542 54.840 -0.026 0.000 0.833 83 L CB 0.899 42.943 42.059 -0.024 0.000 1.236 83 L HN 0.619 nan 8.230 nan 0.000 0.410 84 Y N 2.742 123.143 120.300 0.168 0.000 2.588 84 Y HA 0.862 5.439 4.550 0.044 0.000 0.343 84 Y C -2.891 173.121 175.900 0.187 0.000 1.065 84 Y CA -3.488 54.709 58.100 0.162 0.000 1.038 84 Y CB 0.362 38.868 38.460 0.077 0.000 1.297 84 Y HN 0.387 nan 8.280 nan 0.000 0.467 85 P HA -0.017 nan 4.420 nan 0.000 0.268 85 P C -0.257 177.166 177.300 0.205 0.000 1.205 85 P CA -0.108 63.203 63.100 0.351 0.000 0.771 85 P CB 0.529 32.455 31.700 0.376 0.000 0.858 86 N N 4.220 122.908 118.700 -0.021 0.000 2.359 86 N HA -0.065 4.701 4.740 0.044 0.000 0.261 86 N C -1.493 174.008 175.510 -0.014 0.000 1.267 86 N CA -0.717 52.291 53.050 -0.069 0.000 0.864 86 N CB 0.324 38.566 38.487 -0.407 0.000 1.063 86 N HN 0.189 nan 8.380 nan 0.000 0.474 87 P HA -0.017 nan 4.420 nan 0.000 0.228 87 P C 0.146 177.251 177.300 -0.325 0.000 1.151 87 P CA 0.994 63.990 63.100 -0.174 0.000 0.770 87 P CB 0.010 31.542 31.700 -0.281 0.000 0.786 88 F N -1.617 118.292 119.950 -0.069 0.000 2.765 88 F HA 0.355 4.911 4.527 0.048 0.000 0.302 88 F C 1.777 177.512 175.800 -0.108 0.000 1.111 88 F CA 0.493 58.448 58.000 -0.076 0.000 1.359 88 F CB -0.502 38.455 39.000 -0.071 0.000 1.097 88 F HN -0.037 nan 8.300 nan 0.000 0.577 89 G N 0.418 109.207 108.800 -0.019 0.000 2.143 89 G HA2 -0.280 3.706 3.960 0.044 0.000 0.249 89 G HA3 -0.280 3.706 3.960 0.044 0.000 0.249 89 G C 0.105 174.871 174.900 -0.223 0.000 0.981 89 G CA -0.263 44.777 45.100 -0.099 0.000 0.665 89 G HN 0.389 nan 8.290 nan 0.000 0.528 90 E N 1.221 121.258 120.200 -0.273 0.000 2.398 90 E HA 0.281 4.658 4.350 0.044 0.000 0.263 90 E C -1.733 174.420 176.600 -0.745 0.000 1.046 90 E CA -1.099 55.059 56.400 -0.402 0.000 0.908 90 E CB 0.900 30.373 29.700 -0.377 0.000 0.963 90 E HN 0.156 nan 8.360 nan 0.000 0.431 91 P HA -0.012 nan 4.420 nan 0.000 0.238 91 P C -1.374 175.573 177.300 -0.589 0.000 1.714 91 P CA 0.465 62.945 63.100 -1.032 0.000 0.908 91 P CB -0.425 31.007 31.700 -0.447 0.000 1.893 92 H N -1.685 116.992 119.070 -0.656 0.000 2.981 92 H HA 0.551 5.134 4.556 0.045 0.000 0.327 92 H C -1.028 174.299 175.328 -0.002 0.000 1.342 92 H CA -1.190 54.789 56.048 -0.115 0.000 1.123 92 H CB 0.083 29.829 29.762 -0.026 0.000 1.851 92 H HN -0.212 nan 8.280 nan 0.000 0.531 93 L N 0.963 122.406 121.223 0.367 0.000 2.399 93 L HA 0.502 4.869 4.340 0.044 0.000 0.266 93 L C -0.055 176.905 176.870 0.152 0.000 1.114 93 L CA -0.775 54.214 54.840 0.249 0.000 0.804 93 L CB 1.528 43.715 42.059 0.214 0.000 1.146 93 L HN 0.633 nan 8.230 nan 0.000 0.451 94 S N 1.974 117.638 115.700 -0.060 0.000 2.480 94 S HA 0.473 4.970 4.470 0.044 0.000 0.286 94 S C -0.453 173.922 174.600 -0.375 0.000 1.180 94 S CA -0.414 57.663 58.200 -0.206 0.000 1.075 94 S CB 1.369 64.356 63.200 -0.355 0.000 0.996 94 S HN 0.351 nan 8.310 nan 0.000 0.487 95 I N 3.244 123.705 120.570 -0.183 0.000 2.336 95 I HA 0.482 4.679 4.170 0.044 0.000 0.292 95 I C -0.824 175.242 176.117 -0.085 0.000 0.991 95 I CA -0.103 61.112 61.300 -0.143 0.000 1.227 95 I CB 0.947 38.942 38.000 -0.009 0.000 1.366 95 I HN 0.431 nan 8.210 nan 0.000 0.466 96 D N 5.827 126.150 120.400 -0.128 0.000 2.738 96 D HA 0.412 5.079 4.640 0.044 0.000 0.237 96 D C -1.785 174.471 176.300 -0.073 0.000 1.123 96 D CA -0.117 53.886 54.000 0.004 0.000 0.856 96 D CB 1.352 42.200 40.800 0.079 0.000 1.552 96 D HN 0.331 nan 8.370 nan 0.000 0.480 97 Y N 0.470 120.805 120.300 0.060 0.000 2.512 97 Y HA 0.265 4.841 4.550 0.044 0.000 0.348 97 Y C 0.513 176.457 175.900 0.074 0.000 0.990 97 Y CA -0.862 57.276 58.100 0.063 0.000 1.033 97 Y CB 1.639 40.130 38.460 0.053 0.000 1.259 97 Y HN 0.200 nan 8.280 nan 0.000 0.461 98 E N 1.447 121.768 120.200 0.201 0.000 2.502 98 E HA -0.062 4.315 4.350 0.044 0.000 0.261 98 E C -0.405 176.290 176.600 0.158 0.000 0.974 98 E CA 0.642 57.132 56.400 0.149 0.000 0.936 98 E CB -0.074 29.698 29.700 0.120 0.000 0.926 98 E HN 0.672 nan 8.360 nan 0.000 0.459 99 N N 0.864 119.640 118.700 0.127 0.000 2.740 99 N HA -0.212 4.555 4.740 0.044 0.000 0.248 99 N C -1.234 174.356 175.510 0.134 0.000 1.062 99 N CA 0.761 53.882 53.050 0.117 0.000 0.704 99 N CB -0.449 38.096 38.487 0.095 0.000 0.968 99 N HN 0.240 nan 8.380 nan 0.000 0.547 100 S N -1.190 114.613 115.700 0.171 0.000 2.638 100 S HA 0.702 5.199 4.470 0.044 0.000 0.274 100 S C -0.827 173.951 174.600 0.298 0.000 1.157 100 S CA -0.789 57.523 58.200 0.187 0.000 0.826 100 S CB 0.684 63.984 63.200 0.166 0.000 1.139 100 S HN 0.124 nan 8.310 nan 0.000 0.474 101 F N 1.865 121.806 119.950 -0.015 0.000 2.435 101 F HA 0.637 5.189 4.527 0.042 0.000 0.316 101 F C 1.080 176.871 175.800 -0.015 0.000 1.220 101 F CA -0.767 57.212 58.000 -0.036 0.000 1.241 101 F CB 0.392 39.317 39.000 -0.126 0.000 1.234 101 F HN 0.653 nan 8.300 nan 0.000 0.569 102 A N 0.388 123.299 122.820 0.151 0.000 2.340 102 A HA 0.905 5.251 4.320 0.044 0.000 0.331 102 A C -1.046 176.573 177.584 0.059 0.000 1.140 102 A CA -0.127 51.962 52.037 0.087 0.000 0.801 102 A CB 1.177 20.224 19.000 0.077 0.000 1.234 102 A HN 1.006 nan 8.150 nan 0.000 0.469 103 A N 1.901 124.739 122.820 0.030 0.000 2.556 103 A HA 0.925 5.271 4.320 0.044 0.000 0.294 103 A C -3.114 174.488 177.584 0.031 0.000 1.091 103 A CA -1.715 50.339 52.037 0.028 0.000 0.704 103 A CB 1.288 20.291 19.000 0.005 0.000 1.300 103 A HN 0.586 nan 8.150 nan 0.000 0.406 104 P HA 0.305 nan 4.420 nan 0.000 0.272 104 P C -1.064 176.222 177.300 -0.023 0.000 1.223 104 P CA -0.027 63.074 63.100 0.001 0.000 0.784 104 P CB 0.897 32.423 31.700 -0.290 0.000 0.923 105 L N 3.428 124.666 121.223 0.024 0.000 2.491 105 L HA 0.320 4.687 4.340 0.044 0.000 0.267 105 L C -1.261 175.641 176.870 0.053 0.000 0.971 105 L CA -0.826 54.027 54.840 0.022 0.000 0.857 105 L CB 1.890 43.948 42.059 -0.002 0.000 1.226 105 L HN 0.038 nan 8.230 nan 0.000 0.408 106 V N 5.903 125.855 119.914 0.063 0.000 2.472 106 V HA 0.436 4.583 4.120 0.044 0.000 0.290 106 V C 0.522 176.643 176.094 0.045 0.000 1.037 106 V CA -0.489 61.866 62.300 0.091 0.000 0.908 106 V CB 2.084 33.986 31.823 0.132 0.000 0.985 106 V HN 0.546 nan 8.190 nan 0.000 0.454 107 I N 5.469 126.022 120.570 -0.028 0.000 2.282 107 I HA 0.185 4.382 4.170 0.044 0.000 0.290 107 I C 1.160 177.220 176.117 -0.095 0.000 1.090 107 I CA -0.050 61.173 61.300 -0.128 0.000 1.231 107 I CB 0.693 38.522 38.000 -0.284 0.000 1.434 107 I HN 0.597 nan 8.210 nan 0.000 0.487 108 L N 4.264 125.432 121.223 -0.092 0.000 2.141 108 L HA 0.025 4.392 4.340 0.044 0.000 0.209 108 L C 0.882 177.667 176.870 -0.142 0.000 1.094 108 L CA 1.420 56.178 54.840 -0.136 0.000 0.763 108 L CB -0.012 41.877 42.059 -0.283 0.000 0.908 108 L HN 0.656 nan 8.230 nan 0.000 0.437 109 E N -1.552 118.557 120.200 -0.151 0.000 2.422 109 E HA 0.230 4.606 4.350 0.044 0.000 0.289 109 E C -1.291 175.176 176.600 -0.222 0.000 0.985 109 E CA -0.223 56.106 56.400 -0.118 0.000 0.812 109 E CB 2.000 31.695 29.700 -0.009 0.000 1.226 109 E HN -0.183 nan 8.360 nan 0.000 0.419 110 T N 1.379 115.703 114.554 -0.383 0.000 2.889 110 T HA 0.229 4.605 4.350 0.044 0.000 0.315 110 T C -1.060 173.204 174.700 -0.728 0.000 1.291 110 T CA -0.304 61.365 62.100 -0.718 0.000 1.028 110 T CB 1.190 69.647 68.868 -0.684 0.000 1.235 110 T HN 0.585 nan 8.240 nan 0.000 0.491 111 D N 1.584 121.471 120.400 -0.854 0.000 2.398 111 D HA 0.106 4.773 4.640 0.044 0.000 0.210 111 D C 0.740 176.997 176.300 -0.071 0.000 1.094 111 D CA -0.017 53.789 54.000 -0.325 0.000 0.839 111 D CB -0.313 40.412 40.800 -0.124 0.000 0.963 111 D HN 0.690 nan 8.370 nan 0.000 0.506 112 Y N 0.275 120.588 120.300 0.022 0.000 3.049 112 Y HA -0.390 4.187 4.550 0.045 0.000 0.478 112 Y C 2.119 178.021 175.900 0.004 0.000 1.177 112 Y CA 1.852 60.052 58.100 0.167 0.000 2.663 112 Y CB -1.907 36.615 38.460 0.104 0.000 0.854 112 Y HN 0.297 nan 8.280 nan 0.000 0.525 113 S N -0.945 114.792 115.700 0.061 0.000 2.517 113 S HA 0.193 4.690 4.470 0.044 0.000 0.214 113 S C 1.163 175.676 174.600 -0.145 0.000 0.991 113 S CA 0.570 58.727 58.200 -0.071 0.000 0.906 113 S CB 0.231 63.416 63.200 -0.025 0.000 0.789 113 S HN 0.603 nan 8.310 nan 0.000 0.513 114 N N -0.136 118.486 118.700 -0.130 0.000 2.559 114 N HA 0.226 4.993 4.740 0.044 0.000 0.247 114 N C -0.470 175.084 175.510 0.074 0.000 1.063 114 N CA 0.507 53.434 53.050 -0.204 0.000 0.876 114 N CB 0.845 38.922 38.487 -0.684 0.000 1.608 114 N HN 0.615 nan 8.380 nan 0.000 0.467 115 Y N -0.293 120.045 120.300 0.063 0.000 2.615 115 Y HA 0.826 5.402 4.550 0.044 0.000 0.341 115 Y C -1.691 174.289 175.900 0.132 0.000 1.089 115 Y CA -1.584 56.624 58.100 0.180 0.000 1.049 115 Y CB 1.228 39.690 38.460 0.005 0.000 1.296 115 Y HN 0.006 nan 8.280 nan 0.000 0.470 116 A N 0.633 123.452 122.820 -0.002 0.000 2.520 116 A HA 0.709 5.056 4.320 0.044 0.000 0.298 116 A C -1.832 175.755 177.584 0.006 0.000 1.051 116 A CA -0.704 51.181 52.037 -0.254 0.000 0.690 116 A CB 0.855 19.452 19.000 -0.671 0.000 1.281 116 A HN 1.031 nan 8.150 nan 0.000 0.402 117 c N 2.651 121.256 118.600 0.007 0.000 2.293 117 c HA 0.697 5.294 4.570 0.044 0.000 0.323 117 c C -0.023 174.111 174.090 0.073 0.000 1.240 117 c CA -0.612 55.788 56.329 0.119 0.000 1.497 117 c CB -1.014 41.450 42.510 -0.078 0.000 2.171 117 c HN 0.694 nan 8.230 nan 0.000 0.465 118 L N 3.036 124.436 121.223 0.294 0.000 2.334 118 L HA 0.662 5.029 4.340 0.044 0.000 0.273 118 L C -0.817 176.426 176.870 0.622 0.000 1.013 118 L CA -0.693 54.291 54.840 0.239 0.000 0.816 118 L CB 1.507 43.515 42.059 -0.084 0.000 1.278 118 L HN 0.583 nan 8.230 nan 0.000 0.431 119 Y N 1.045 121.528 120.300 0.304 0.000 2.470 119 Y HA 0.561 5.136 4.550 0.042 0.000 0.341 119 Y C -0.828 175.209 175.900 0.227 0.000 1.021 119 Y CA -0.634 57.667 58.100 0.336 0.000 1.025 119 Y CB 2.326 40.955 38.460 0.281 0.000 1.266 119 Y HN 0.535 nan 8.280 nan 0.000 0.448 120 S N 4.763 120.262 115.700 -0.335 0.000 2.536 120 S HA 0.810 5.307 4.470 0.044 0.000 0.287 120 S C -1.742 172.532 174.600 -0.543 0.000 1.101 120 S CA -0.383 57.650 58.200 -0.279 0.000 0.950 120 S CB 1.014 64.271 63.200 0.095 0.000 1.056 120 S HN 0.886 nan 8.310 nan 0.000 0.481 121 c N 4.755 123.131 118.600 -0.374 0.000 2.783 121 c HA 0.845 5.442 4.570 0.044 0.000 0.312 121 c C -1.467 172.551 174.090 -0.120 0.000 1.182 121 c CA -0.555 55.617 56.329 -0.262 0.000 1.432 121 c CB 0.869 43.235 42.510 -0.241 0.000 1.933 121 c HN 0.905 nan 8.230 nan 0.000 0.473 122 I N 4.203 124.713 120.570 -0.100 0.000 2.533 122 I HA 0.502 4.698 4.170 0.044 0.000 0.290 122 I C -0.762 175.177 176.117 -0.296 0.000 1.056 122 I CA 0.121 61.325 61.300 -0.160 0.000 1.057 122 I CB 1.695 39.628 38.000 -0.112 0.000 1.240 122 I HN 0.625 nan 8.210 nan 0.000 0.423 123 D N 6.633 126.891 120.400 -0.237 0.000 2.256 123 D HA 0.215 4.882 4.640 0.044 0.000 0.250 123 D C -0.865 175.254 176.300 -0.300 0.000 1.093 123 D CA 0.314 54.170 54.000 -0.239 0.000 0.882 123 D CB 0.965 41.695 40.800 -0.117 0.000 1.185 123 D HN 0.301 nan 8.370 nan 0.000 0.437 124 Y N 0.921 121.161 120.300 -0.100 0.000 2.480 124 Y HA 0.076 4.647 4.550 0.034 0.000 0.323 124 Y C 1.676 177.479 175.900 -0.162 0.000 1.267 124 Y CA -0.970 57.017 58.100 -0.188 0.000 1.336 124 Y CB 0.435 38.526 38.460 -0.616 0.000 1.361 124 Y HN 0.282 nan 8.280 nan 0.000 0.518 125 N N 0.081 118.873 118.700 0.154 0.000 2.398 125 N HA -0.062 4.704 4.740 0.044 0.000 0.188 125 N C -0.216 175.418 175.510 0.207 0.000 1.122 125 N CA 0.365 53.510 53.050 0.158 0.000 0.866 125 N CB -0.713 37.889 38.487 0.191 0.000 0.970 125 N HN 0.552 nan 8.380 nan 0.000 0.462 126 F N -3.056 117.016 119.950 0.203 0.000 2.791 126 F HA 0.690 5.231 4.527 0.024 0.000 0.308 126 F C 1.041 177.023 175.800 0.302 0.000 1.138 126 F CA -0.838 57.274 58.000 0.187 0.000 1.294 126 F CB 0.273 39.336 39.000 0.105 0.000 0.975 126 F HN 0.003 nan 8.300 nan 0.000 0.512 127 G N -0.162 108.693 108.800 0.091 0.000 2.136 127 G HA2 -0.278 3.708 3.960 0.044 0.000 0.242 127 G HA3 -0.278 3.708 3.960 0.044 0.000 0.242 127 G C -0.590 174.316 174.900 0.010 0.000 0.989 127 G CA 0.212 45.366 45.100 0.090 0.000 0.682 127 G HN 0.471 nan 8.290 nan 0.000 0.522 128 Y N 0.227 120.422 120.300 -0.174 0.000 2.634 128 Y HA 0.800 5.372 4.550 0.036 0.000 0.340 128 Y C 0.531 176.433 175.900 0.003 0.000 1.058 128 Y CA -0.754 57.305 58.100 -0.068 0.000 1.081 128 Y CB 1.562 39.975 38.460 -0.078 0.000 1.295 128 Y HN 0.415 nan 8.280 nan 0.000 0.487 129 H N -1.905 117.234 119.070 0.115 0.000 2.946 129 H HA 0.772 5.351 4.556 0.037 0.000 0.365 129 H C -1.682 173.659 175.328 0.021 0.000 1.197 129 H CA -1.190 54.796 56.048 -0.103 0.000 1.131 129 H CB 1.789 31.479 29.762 -0.120 0.000 1.849 129 H HN 0.441 nan 8.280 nan 0.000 0.555 130 S N 1.157 116.798 115.700 -0.098 0.000 2.502 130 S HA 0.350 4.847 4.470 0.044 0.000 0.304 130 S C -1.106 173.323 174.600 -0.285 0.000 1.097 130 S CA -0.718 57.431 58.200 -0.085 0.000 1.045 130 S CB 1.326 64.681 63.200 0.258 0.000 1.019 130 S HN 0.753 nan 8.310 nan 0.000 0.481 131 D N 0.392 120.478 120.400 -0.524 0.000 2.547 131 D HA 0.671 5.337 4.640 0.044 0.000 0.231 131 D C -1.310 174.343 176.300 -1.079 0.000 1.099 131 D CA -0.642 52.993 54.000 -0.608 0.000 0.901 131 D CB 0.517 41.231 40.800 -0.144 0.000 1.478 131 D HN 0.278 nan 8.370 nan 0.000 0.471 132 F N -0.024 119.819 119.950 -0.179 0.000 2.579 132 F HA 0.549 5.103 4.527 0.046 0.000 0.325 132 F C -0.299 175.325 175.800 -0.292 0.000 1.162 132 F CA -0.630 57.212 58.000 -0.265 0.000 0.946 132 F CB 2.420 41.337 39.000 -0.138 0.000 1.211 132 F HN 0.201 nan 8.300 nan 0.000 0.447 133 S N 2.845 118.298 115.700 -0.411 0.000 2.566 133 S HA 0.865 5.362 4.470 0.044 0.000 0.298 133 S C -1.380 172.938 174.600 -0.470 0.000 1.083 133 S CA -0.701 57.355 58.200 -0.239 0.000 0.978 133 S CB 1.656 64.547 63.200 -0.515 0.000 1.073 133 S HN 0.332 nan 8.310 nan 0.000 0.491 134 F N 0.708 120.871 119.950 0.355 0.000 2.591 134 F HA 0.578 5.131 4.527 0.045 0.000 0.309 134 F C -0.579 175.488 175.800 0.445 0.000 1.098 134 F CA -0.842 57.400 58.000 0.403 0.000 0.937 134 F CB 1.091 40.219 39.000 0.212 0.000 1.250 134 F HN 0.303 nan 8.300 nan 0.000 0.447 135 I N 3.378 124.329 120.570 0.635 0.000 2.362 135 I HA 0.368 4.565 4.170 0.044 0.000 0.289 135 I C -1.157 175.374 176.117 0.691 0.000 0.994 135 I CA -0.504 61.105 61.300 0.516 0.000 1.158 135 I CB 1.013 39.230 38.000 0.361 0.000 1.315 135 I HN 0.308 nan 8.210 nan 0.000 0.451 136 F N 3.700 123.801 119.950 0.252 0.000 2.458 136 F HA 0.565 5.119 4.527 0.045 0.000 0.330 136 F C 0.545 176.549 175.800 0.340 0.000 1.082 136 F CA -1.136 56.995 58.000 0.219 0.000 0.995 136 F CB 1.998 40.913 39.000 -0.141 0.000 1.170 136 F HN 0.271 nan 8.300 nan 0.000 0.478 137 S N 1.786 117.835 115.700 0.581 0.000 2.568 137 S HA 0.482 4.979 4.470 0.044 0.000 0.293 137 S C 0.710 175.548 174.600 0.396 0.000 1.089 137 S CA -0.721 57.744 58.200 0.442 0.000 0.945 137 S CB 1.305 64.651 63.200 0.245 0.000 1.077 137 S HN 0.559 nan 8.310 nan 0.000 0.485 138 R N 1.356 121.921 120.500 0.109 0.000 2.323 138 R HA 0.159 4.526 4.340 0.044 0.000 0.198 138 R C 0.520 176.854 176.300 0.056 0.000 0.988 138 R CA 0.313 56.333 56.100 -0.132 0.000 1.041 138 R CB -0.845 29.251 30.300 -0.339 0.000 0.926 138 R HN 0.725 nan 8.270 nan 0.000 0.476 139 S N -2.495 113.236 115.700 0.052 0.000 2.704 139 S HA 0.625 5.122 4.470 0.044 0.000 0.296 139 S C 0.812 175.188 174.600 -0.373 0.000 1.138 139 S CA -0.355 57.740 58.200 -0.175 0.000 0.875 139 S CB 1.846 64.979 63.200 -0.111 0.000 1.151 139 S HN -0.031 nan 8.310 nan 0.000 0.500 140 A N 0.852 123.328 122.820 -0.573 0.000 1.972 140 A HA 0.079 4.425 4.320 0.044 0.000 0.219 140 A C 0.854 178.434 177.584 -0.006 0.000 1.169 140 A CA 0.862 52.667 52.037 -0.387 0.000 0.635 140 A CB -0.804 18.058 19.000 -0.229 0.000 0.810 140 A HN 0.737 nan 8.150 nan 0.000 0.446 141 N N -1.154 117.556 118.700 0.016 0.000 2.477 141 N HA 0.563 5.329 4.740 0.044 0.000 0.284 141 N C -1.421 174.114 175.510 0.041 0.000 1.182 141 N CA -0.325 52.797 53.050 0.121 0.000 0.949 141 N CB 1.800 40.330 38.487 0.072 0.000 1.204 141 N HN 0.180 nan 8.380 nan 0.000 0.526 142 L N 0.823 121.991 121.223 -0.092 0.000 2.476 142 L HA 0.512 4.878 4.340 0.044 0.000 0.269 142 L C -0.569 176.188 176.870 -0.189 0.000 0.965 142 L CA -0.545 54.132 54.840 -0.272 0.000 0.845 142 L CB 1.313 42.909 42.059 -0.772 0.000 1.259 142 L HN 0.661 nan 8.230 nan 0.000 0.403 143 A N 2.996 125.826 122.820 0.016 0.000 2.520 143 A HA 0.183 4.530 4.320 0.044 0.000 0.235 143 A C 0.771 178.281 177.584 -0.124 0.000 1.065 143 A CA 0.263 52.284 52.037 -0.026 0.000 0.764 143 A CB 0.031 19.020 19.000 -0.018 0.000 1.002 143 A HN 0.857 nan 8.150 nan 0.000 0.502 144 D N 0.480 120.808 120.400 -0.121 0.000 2.182 144 D HA -0.198 4.469 4.640 0.044 0.000 0.201 144 D C 2.202 178.379 176.300 -0.204 0.000 0.986 144 D CA 1.935 55.863 54.000 -0.120 0.000 0.847 144 D CB -0.115 40.643 40.800 -0.071 0.000 0.942 144 D HN 0.843 nan 8.370 nan 0.000 0.467 145 Q N -0.504 119.098 119.800 -0.330 0.000 2.170 145 Q HA -0.205 4.162 4.340 0.044 0.000 0.203 145 Q C 1.476 177.189 176.000 -0.479 0.000 0.976 145 Q CA 1.157 56.704 55.803 -0.425 0.000 0.858 145 Q CB -0.554 27.847 28.738 -0.561 0.000 0.907 145 Q HN 0.348 nan 8.270 nan 0.000 0.433 146 Y N 0.958 121.101 120.300 -0.262 0.000 2.286 146 Y HA -0.038 4.539 4.550 0.044 0.000 0.293 146 Y C 2.537 178.166 175.900 -0.452 0.000 1.124 146 Y CA 0.339 58.153 58.100 -0.477 0.000 1.178 146 Y CB -0.503 37.727 38.460 -0.384 0.000 1.010 146 Y HN -0.088 nan 8.280 nan 0.000 0.536 147 V N 0.563 120.369 119.914 -0.181 0.000 2.324 147 V HA -0.342 3.804 4.120 0.044 0.000 0.250 147 V C 2.135 178.158 176.094 -0.119 0.000 1.060 147 V CA 2.111 64.320 62.300 -0.151 0.000 1.042 147 V CB -0.617 31.143 31.823 -0.105 0.000 0.650 147 V HN 0.357 nan 8.190 nan 0.000 0.450 148 K N -0.221 120.102 120.400 -0.128 0.000 2.148 148 K HA -0.154 4.192 4.320 0.044 0.000 0.204 148 K C 2.212 178.752 176.600 -0.100 0.000 1.050 148 K CA 1.150 57.381 56.287 -0.093 0.000 0.942 148 K CB -0.170 32.271 32.500 -0.098 0.000 0.724 148 K HN 0.463 nan 8.250 nan 0.000 0.446 149 K N 0.255 120.550 120.400 -0.175 0.000 2.026 149 K HA -0.134 4.213 4.320 0.044 0.000 0.208 149 K C 2.233 178.772 176.600 -0.103 0.000 1.048 149 K CA 1.537 57.724 56.287 -0.168 0.000 0.929 149 K CB -0.222 32.089 32.500 -0.314 0.000 0.713 149 K HN 0.158 nan 8.250 nan 0.000 0.439 150 c N 1.109 119.652 118.600 -0.096 0.000 2.440 150 c HA -0.077 4.520 4.570 0.044 0.000 0.278 150 c C 2.612 176.781 174.090 0.131 0.000 1.295 150 c CA 0.520 56.863 56.329 0.023 0.000 1.738 150 c CB -0.627 41.973 42.510 0.151 0.000 1.987 150 c HN 0.566 nan 8.230 nan 0.000 0.492 151 E N 1.196 121.447 120.200 0.086 0.000 2.085 151 E HA -0.229 4.148 4.350 0.044 0.000 0.194 151 E C 2.198 178.871 176.600 0.122 0.000 0.994 151 E CA 1.514 57.996 56.400 0.137 0.000 0.801 151 E CB -0.176 29.558 29.700 0.057 0.000 0.743 151 E HN 0.597 nan 8.360 nan 0.000 0.453 152 A N 1.219 124.060 122.820 0.035 0.000 1.902 152 A HA -0.119 4.228 4.320 0.044 0.000 0.217 152 A C 2.418 179.996 177.584 -0.011 0.000 1.181 152 A CA 1.961 54.005 52.037 0.010 0.000 0.623 152 A CB -0.828 18.162 19.000 -0.016 0.000 0.818 152 A HN 0.436 nan 8.150 nan 0.000 0.443 153 A N -1.234 121.542 122.820 -0.073 0.000 1.902 153 A HA 0.017 4.364 4.320 0.044 0.000 0.217 153 A C 1.928 179.378 177.584 -0.224 0.000 1.181 153 A CA 1.582 53.502 52.037 -0.196 0.000 0.623 153 A CB -0.700 18.098 19.000 -0.336 0.000 0.818 153 A HN 0.456 nan 8.150 nan 0.000 0.443 154 F N 0.033 119.991 119.950 0.013 0.000 2.206 154 F HA -0.001 4.552 4.527 0.043 0.000 0.298 154 F C 2.235 178.032 175.800 -0.006 0.000 1.090 154 F CA 1.473 59.480 58.000 0.012 0.000 1.323 154 F CB -0.277 38.820 39.000 0.162 0.000 1.028 154 F HN 0.099 nan 8.300 nan 0.000 0.492 155 K N 0.007 120.515 120.400 0.180 0.000 2.097 155 K HA -0.228 4.118 4.320 0.044 0.000 0.206 155 K C 1.744 178.367 176.600 0.037 0.000 1.049 155 K CA 1.513 57.858 56.287 0.098 0.000 0.933 155 K CB -0.402 32.145 32.500 0.078 0.000 0.717 155 K HN 0.144 nan 8.250 nan 0.000 0.442 156 N N 1.459 120.162 118.700 0.004 0.000 2.364 156 N HA -0.126 4.641 4.740 0.044 0.000 0.183 156 N C 1.153 176.635 175.510 -0.047 0.000 1.022 156 N CA 0.822 53.855 53.050 -0.028 0.000 0.883 156 N CB 0.054 38.512 38.487 -0.050 0.000 0.965 156 N HN 0.290 nan 8.380 nan 0.000 0.438 157 I N -4.674 115.858 120.570 -0.064 0.000 3.877 157 I HA 0.427 4.624 4.170 0.044 0.000 0.332 157 I C -0.214 175.869 176.117 -0.056 0.000 1.525 157 I CA -0.431 60.809 61.300 -0.101 0.000 1.146 157 I CB -0.245 37.620 38.000 -0.225 0.000 1.137 157 I HN -0.172 nan 8.210 nan 0.000 0.424 158 N N 0.690 119.387 118.700 -0.006 0.000 2.747 158 N HA -0.139 4.628 4.740 0.044 0.000 0.249 158 N C -0.542 174.999 175.510 0.051 0.000 1.107 158 N CA 0.741 53.804 53.050 0.021 0.000 0.707 158 N CB -1.127 37.364 38.487 0.008 0.000 1.054 158 N HN 0.391 nan 8.380 nan 0.000 0.555 159 V N 0.605 120.563 119.914 0.074 0.000 2.432 159 V HA 0.133 4.280 4.120 0.044 0.000 0.275 159 V C 0.550 176.694 176.094 0.084 0.000 1.043 159 V CA -0.678 61.678 62.300 0.094 0.000 0.925 159 V CB 1.541 33.450 31.823 0.143 0.000 0.985 159 V HN 0.184 nan 8.190 nan 0.000 0.466 160 D N 3.964 124.387 120.400 0.038 0.000 2.367 160 D HA 0.003 4.670 4.640 0.044 0.000 0.255 160 D C 1.534 177.858 176.300 0.040 0.000 1.300 160 D CA 0.271 54.291 54.000 0.034 0.000 0.959 160 D CB 1.167 41.971 40.800 0.007 0.000 1.064 160 D HN 0.763 nan 8.370 nan 0.000 0.509 161 T N -0.542 114.088 114.554 0.126 0.000 3.098 161 T HA -0.179 4.198 4.350 0.044 0.000 0.266 161 T C 1.716 176.552 174.700 0.228 0.000 1.145 161 T CA 1.234 63.488 62.100 0.257 0.000 1.092 161 T CB -0.504 68.539 68.868 0.291 0.000 0.908 161 T HN 0.388 nan 8.240 nan 0.000 0.526 162 T N -0.165 114.455 114.554 0.111 0.000 3.098 162 T HA 0.017 4.394 4.350 0.044 0.000 0.266 162 T C 1.866 176.593 174.700 0.045 0.000 1.145 162 T CA 0.311 62.461 62.100 0.083 0.000 1.092 162 T CB -0.484 68.413 68.868 0.048 0.000 0.908 162 T HN 0.450 nan 8.240 nan 0.000 0.526 163 R N -0.530 119.955 120.500 -0.026 0.000 2.235 163 R HA 0.214 4.580 4.340 0.044 0.000 0.213 163 R C -0.130 176.058 176.300 -0.187 0.000 1.059 163 R CA 0.153 56.175 56.100 -0.131 0.000 0.997 163 R CB -0.235 29.926 30.300 -0.231 0.000 0.884 163 R HN 0.388 nan 8.270 nan 0.000 0.462 164 F N 0.294 120.211 119.950 -0.056 0.000 2.471 164 F HA 0.097 4.652 4.527 0.046 0.000 0.353 164 F C 0.428 176.208 175.800 -0.032 0.000 1.113 164 F CA -0.097 57.869 58.000 -0.056 0.000 1.262 164 F CB 0.844 39.823 39.000 -0.035 0.000 1.146 164 F HN -0.335 nan 8.300 nan 0.000 0.578 165 V N 3.764 123.772 119.914 0.155 0.000 2.540 165 V HA 0.278 4.425 4.120 0.044 0.000 0.302 165 V C -0.129 175.990 176.094 0.041 0.000 1.035 165 V CA -1.476 60.868 62.300 0.074 0.000 0.873 165 V CB 1.729 33.575 31.823 0.038 0.000 0.992 165 V HN 0.598 nan 8.190 nan 0.000 0.428 166 K N 2.078 122.448 120.400 -0.050 0.000 2.295 166 K HA 0.358 4.704 4.320 0.044 0.000 0.270 166 K C -0.126 176.401 176.600 -0.122 0.000 1.011 166 K CA -0.091 56.074 56.287 -0.204 0.000 0.953 166 K CB 0.678 33.013 32.500 -0.274 0.000 0.956 166 K HN 0.798 nan 8.250 nan 0.000 0.477 167 T N 2.545 117.018 114.554 -0.135 0.000 2.837 167 T HA 0.180 4.557 4.350 0.044 0.000 0.285 167 T C -0.532 174.141 174.700 -0.046 0.000 0.984 167 T CA -0.764 61.312 62.100 -0.039 0.000 1.049 167 T CB 1.327 70.219 68.868 0.039 0.000 0.947 167 T HN 0.305 nan 8.240 nan 0.000 0.472 168 V N 5.025 124.923 119.914 -0.027 0.000 2.557 168 V HA 0.124 4.270 4.120 0.044 0.000 0.301 168 V C 0.264 176.372 176.094 0.023 0.000 1.026 168 V CA 0.442 62.730 62.300 -0.020 0.000 1.137 168 V CB 0.049 31.851 31.823 -0.036 0.000 0.917 168 V HN 0.752 nan 8.190 nan 0.000 0.484 169 Q N 2.501 122.324 119.800 0.038 0.000 2.553 169 Q HA 0.749 5.116 4.340 0.044 0.000 0.293 169 Q C 0.236 176.273 176.000 0.062 0.000 1.038 169 Q CA 0.128 55.996 55.803 0.109 0.000 0.777 169 Q CB 2.477 31.308 28.738 0.155 0.000 1.487 169 Q HN 1.004 nan 8.270 nan 0.000 0.426 170 G N 0.543 109.410 108.800 0.111 0.000 2.416 170 G HA2 -0.259 3.727 3.960 0.044 0.000 0.203 170 G HA3 -0.259 3.727 3.960 0.044 0.000 0.203 170 G C 0.477 175.370 174.900 -0.011 0.000 1.227 170 G CA 0.314 45.458 45.100 0.073 0.000 1.041 170 G HN 0.856 nan 8.290 nan 0.000 0.546 171 S N -0.322 115.372 115.700 -0.011 0.000 2.474 171 S HA 0.026 4.522 4.470 0.044 0.000 0.235 171 S C 2.380 176.931 174.600 -0.082 0.000 0.997 171 S CA 2.128 60.311 58.200 -0.028 0.000 0.949 171 S CB -0.349 62.848 63.200 -0.005 0.000 0.766 171 S HN 2.188 nan 8.310 nan 0.000 0.517 172 S N -0.260 115.381 115.700 -0.100 0.000 2.561 172 S HA 0.148 4.645 4.470 0.044 0.000 0.225 172 S C 0.708 175.196 174.600 -0.187 0.000 0.977 172 S CA -0.233 57.900 58.200 -0.113 0.000 0.926 172 S CB -1.089 62.061 63.200 -0.082 0.000 0.769 172 S HN 0.561 nan 8.310 nan 0.000 0.533 173 c N 4.447 122.844 118.600 -0.338 0.000 2.435 173 c HA 0.506 5.103 4.570 0.044 0.000 0.375 173 c C -1.824 171.949 174.090 -0.529 0.000 1.281 173 c CA -1.533 54.467 56.329 -0.547 0.000 1.963 173 c CB 0.792 42.635 42.510 -1.111 0.000 2.490 173 c HN 0.423 nan 8.230 nan 0.000 0.557 174 P HA 0.117 nan 4.420 nan 0.000 0.214 174 P C 0.021 177.297 177.300 -0.040 0.000 1.826 174 P CA 0.072 63.089 63.100 -0.138 0.000 0.977 174 P CB -0.176 31.481 31.700 -0.072 0.000 1.930 175 Y N 0.582 120.908 120.300 0.043 0.000 2.224 175 Y HA -0.177 4.400 4.550 0.044 0.000 0.289 175 Y C 2.045 177.972 175.900 0.044 0.000 1.146 175 Y CA 1.430 59.568 58.100 0.064 0.000 1.182 175 Y CB -1.050 37.473 38.460 0.105 0.000 0.983 175 Y HN 0.157 nan 8.280 nan 0.000 0.524 176 D N -1.151 119.360 120.400 0.185 0.000 2.219 176 D HA -0.104 4.563 4.640 0.044 0.000 0.205 176 D C 2.029 178.375 176.300 0.077 0.000 0.970 176 D CA 1.487 55.553 54.000 0.111 0.000 0.851 176 D CB -0.275 40.574 40.800 0.081 0.000 0.943 176 D HN 0.296 nan 8.370 nan 0.000 0.488 177 T N 0.512 115.105 114.554 0.065 0.000 2.770 177 T HA -0.102 4.275 4.350 0.044 0.000 0.263 177 T C 1.932 176.665 174.700 0.057 0.000 1.039 177 T CA 0.794 62.922 62.100 0.046 0.000 1.142 177 T CB -0.133 68.751 68.868 0.026 0.000 0.868 177 T HN 0.197 nan 8.240 nan 0.000 0.435 178 Q N 1.117 120.963 119.800 0.077 0.000 2.112 178 Q HA -0.182 4.184 4.340 0.044 0.000 0.206 178 Q C 2.247 178.293 176.000 0.076 0.000 0.987 178 Q CA 1.457 57.311 55.803 0.085 0.000 0.858 178 Q CB -0.289 28.530 28.738 0.135 0.000 0.905 178 Q HN 0.615 nan 8.270 nan 0.000 0.420 179 K N 0.319 120.767 120.400 0.079 0.000 2.504 179 K HA -0.047 4.300 4.320 0.044 0.000 0.195 179 K C 1.367 177.994 176.600 0.044 0.000 1.036 179 K CA 1.578 57.898 56.287 0.054 0.000 0.984 179 K CB 0.049 32.577 32.500 0.048 0.000 0.788 179 K HN 0.150 nan 8.250 nan 0.000 0.488 180 T N -1.531 113.050 114.554 0.045 0.000 3.054 180 T HA 0.271 4.647 4.350 0.044 0.000 0.255 180 T C 0.859 175.581 174.700 0.036 0.000 1.035 180 T CA -0.595 61.527 62.100 0.036 0.000 0.941 180 T CB -0.137 68.751 68.868 0.032 0.000 1.026 180 T HN 0.032 nan 8.240 nan 0.000 0.533 181 L N 0.000 121.248 121.223 0.042 0.000 2.949 181 L HA 0.000 4.367 4.340 0.044 0.000 0.249 181 L CA 0.000 54.865 54.840 0.041 0.000 0.813 181 L CB 0.000 42.087 42.059 0.047 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502