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 2dy0_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATAQQLEYLK NSIKSIQDYP KPGILFRDVT SLLEDPKAYA LSIDLLVERY DATA SEQUENCE KNAGITKVVG TEARGFLFGA PVALGLGVGF VPVRKPGKLP RETISETYDL DATA SEQUENCE EYGTDQLEIH VDAIKPGDKV LVVDDLLATG GTIEATVKLI RRLGGEVADA DATA SEQUENCE AFIINLFDLG GEQRLEKQGI TSYSLVPFPG H 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.607 177.584 0.039 0.000 1.274 3 A CA 0.000 52.074 52.037 0.062 0.000 0.836 3 A CB 0.000 19.054 19.000 0.089 0.000 0.831 4 T N -0.077 114.494 114.554 0.028 0.000 2.849 4 T HA 0.603 4.880 4.350 -0.121 0.000 0.284 4 T C 1.494 176.207 174.700 0.022 0.000 1.004 4 T CA 0.310 62.422 62.100 0.020 0.000 1.021 4 T CB 1.417 70.293 68.868 0.013 0.000 1.013 4 T HN 1.982 nan 8.240 nan 0.000 0.527 5 A N 0.335 123.164 122.820 0.016 0.000 1.940 5 A HA -0.124 4.123 4.320 -0.121 0.000 0.219 5 A C 2.416 180.016 177.584 0.027 0.000 1.176 5 A CA 1.968 54.014 52.037 0.015 0.000 0.631 5 A CB -1.151 17.855 19.000 0.009 0.000 0.814 5 A HN 0.989 nan 8.150 nan 0.000 0.446 6 Q N -0.671 119.148 119.800 0.031 0.000 2.079 6 Q HA -0.228 4.039 4.340 -0.121 0.000 0.200 6 Q C 2.212 178.257 176.000 0.076 0.000 0.974 6 Q CA 1.761 57.592 55.803 0.047 0.000 0.840 6 Q CB -0.156 28.601 28.738 0.031 0.000 0.898 6 Q HN 0.802 nan 8.270 nan 0.000 0.430 7 Q N -0.035 119.801 119.800 0.059 0.000 2.079 7 Q HA -0.126 4.142 4.340 -0.121 0.000 0.200 7 Q C 2.205 178.272 176.000 0.112 0.000 0.974 7 Q CA 1.299 57.153 55.803 0.083 0.000 0.840 7 Q CB -0.035 28.733 28.738 0.050 0.000 0.898 7 Q HN 0.416 nan 8.270 nan 0.000 0.430 8 L N 0.517 121.776 121.223 0.060 0.000 2.131 8 L HA -0.185 4.082 4.340 -0.121 0.000 0.210 8 L C 2.446 179.330 176.870 0.023 0.000 1.092 8 L CA 1.131 55.986 54.840 0.025 0.000 0.759 8 L CB -0.395 41.658 42.059 -0.010 0.000 0.903 8 L HN 0.329 nan 8.230 nan 0.000 0.435 9 E N -0.300 119.929 120.200 0.048 0.000 2.106 9 E HA -0.264 4.013 4.350 -0.121 0.000 0.192 9 E C 2.199 178.840 176.600 0.069 0.000 0.984 9 E CA 1.022 57.448 56.400 0.043 0.000 0.806 9 E CB -0.109 29.623 29.700 0.053 0.000 0.750 9 E HN 0.424 nan 8.360 nan 0.000 0.458 10 Y N 1.172 121.479 120.300 0.011 0.000 2.145 10 Y HA -0.203 4.273 4.550 -0.124 0.000 0.286 10 Y C 1.944 177.863 175.900 0.032 0.000 1.145 10 Y CA 1.693 59.808 58.100 0.025 0.000 1.148 10 Y CB -0.168 38.309 38.460 0.029 0.000 0.981 10 Y HN 0.029 nan 8.280 nan 0.000 0.507 11 L N 0.207 121.498 121.223 0.113 0.000 2.046 11 L HA -0.250 4.017 4.340 -0.121 0.000 0.208 11 L C 2.596 179.446 176.870 -0.035 0.000 1.077 11 L CA 1.918 56.783 54.840 0.041 0.000 0.747 11 L CB -0.619 41.482 42.059 0.071 0.000 0.896 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 K N 0.239 120.609 120.400 -0.050 0.000 2.063 12 K HA -0.178 4.070 4.320 -0.121 0.000 0.208 12 K C 1.783 178.402 176.600 0.032 0.000 1.048 12 K CA 1.475 57.730 56.287 -0.053 0.000 0.928 12 K CB 0.031 32.466 32.500 -0.109 0.000 0.713 12 K HN 0.317 nan 8.250 nan 0.000 0.442 13 N N 0.372 119.044 118.700 -0.048 0.000 2.457 13 N HA -0.093 4.574 4.740 -0.121 0.000 0.180 13 N C 1.597 177.037 175.510 -0.117 0.000 1.050 13 N CA 1.218 54.228 53.050 -0.067 0.000 0.906 13 N CB 0.149 38.573 38.487 -0.106 0.000 0.968 13 N HN 0.311 nan 8.380 nan 0.000 0.445 14 S N -0.050 115.545 115.700 -0.176 0.000 2.522 14 S HA 0.108 4.505 4.470 -0.121 0.000 0.227 14 S C 0.830 175.411 174.600 -0.031 0.000 0.986 14 S CA -0.091 58.015 58.200 -0.157 0.000 0.929 14 S CB -0.118 62.970 63.200 -0.187 0.000 0.769 14 S HN 0.107 nan 8.310 nan 0.000 0.529 15 I N 2.238 122.825 120.570 0.029 0.000 2.331 15 I HA 0.289 4.386 4.170 -0.121 0.000 0.292 15 I C -0.009 176.129 176.117 0.035 0.000 0.998 15 I CA -0.595 60.746 61.300 0.070 0.000 1.267 15 I CB 1.290 39.398 38.000 0.179 0.000 1.386 15 I HN -0.005 nan 8.210 nan 0.000 0.476 16 K N 4.476 124.880 120.400 0.006 0.000 2.249 16 K HA 0.396 4.644 4.320 -0.121 0.000 0.280 16 K C -0.477 176.091 176.600 -0.055 0.000 1.033 16 K CA -0.342 55.933 56.287 -0.019 0.000 0.946 16 K CB 1.151 33.645 32.500 -0.010 0.000 1.005 16 K HN 0.485 nan 8.250 nan 0.000 0.469 17 S N 2.869 118.516 115.700 -0.088 0.000 2.456 17 S HA 0.401 4.798 4.470 -0.121 0.000 0.316 17 S C -0.122 174.448 174.600 -0.051 0.000 1.089 17 S CA -0.746 57.375 58.200 -0.131 0.000 1.101 17 S CB 0.487 63.549 63.200 -0.230 0.000 0.995 17 S HN 0.381 nan 8.310 nan 0.000 0.468 18 I N 3.263 123.843 120.570 0.016 0.000 2.307 18 I HA 0.255 4.352 4.170 -0.121 0.000 0.289 18 I C 0.217 176.364 176.117 0.050 0.000 1.021 18 I CA -0.696 60.616 61.300 0.021 0.000 1.224 18 I CB 1.080 39.080 38.000 0.000 0.000 1.376 18 I HN 0.472 nan 8.210 nan 0.000 0.470 19 Q N 5.443 125.250 119.800 0.012 0.000 2.337 19 Q HA 0.031 4.298 4.340 -0.121 0.000 0.270 19 Q C -0.232 175.797 176.000 0.048 0.000 1.002 19 Q CA 0.559 56.370 55.803 0.014 0.000 0.888 19 Q CB 0.408 29.144 28.738 -0.004 0.000 1.222 19 Q HN 0.526 nan 8.270 nan 0.000 0.400 20 D N 2.298 122.721 120.400 0.039 0.000 2.723 20 D HA -0.266 4.302 4.640 -0.121 0.000 0.236 20 D C -1.586 174.777 176.300 0.106 0.000 1.138 20 D CA 0.999 55.026 54.000 0.045 0.000 0.676 20 D CB -1.547 39.273 40.800 0.034 0.000 1.069 20 D HN 0.524 nan 8.370 nan 0.000 0.430 21 Y N -0.820 119.465 120.300 -0.025 0.000 2.421 21 Y HA 0.422 4.898 4.550 -0.124 0.000 0.339 21 Y C -2.134 173.787 175.900 0.035 0.000 0.996 21 Y CA -1.986 56.098 58.100 -0.028 0.000 1.046 21 Y CB 1.988 40.405 38.460 -0.071 0.000 1.226 21 Y HN -0.258 nan 8.280 nan 0.000 0.445 22 P HA -0.013 nan 4.420 nan 0.000 0.237 22 P C -1.083 176.002 177.300 -0.359 0.000 1.178 22 P CA 0.922 63.451 63.100 -0.952 0.000 0.766 22 P CB 0.383 31.625 31.700 -0.764 0.000 0.876 23 K N -1.536 118.760 120.400 -0.174 0.000 2.533 23 K HA 0.609 4.856 4.320 -0.121 0.000 0.272 23 K C -3.408 173.172 176.600 -0.032 0.000 0.985 23 K CA -2.762 53.479 56.287 -0.077 0.000 0.876 23 K CB 0.859 33.324 32.500 -0.059 0.000 1.452 23 K HN -0.401 nan 8.250 nan 0.000 0.439 24 P HA -0.011 nan 4.420 nan 0.000 0.262 24 P C 0.499 177.806 177.300 0.013 0.000 1.182 24 P CA 1.756 64.860 63.100 0.007 0.000 0.761 24 P CB 0.513 32.220 31.700 0.012 0.000 0.795 25 G N 2.442 111.246 108.800 0.006 0.000 2.213 25 G HA2 -0.219 3.668 3.960 -0.121 0.000 0.236 25 G HA3 -0.219 3.668 3.960 -0.121 0.000 0.236 25 G C 0.103 174.955 174.900 -0.081 0.000 0.991 25 G CA -0.386 44.723 45.100 0.015 0.000 0.629 25 G HN 0.482 nan 8.290 nan 0.000 0.517 26 I N 1.193 121.684 120.570 -0.132 0.000 2.460 26 I HA 0.534 4.631 4.170 -0.121 0.000 0.298 26 I C 0.164 176.210 176.117 -0.119 0.000 0.989 26 I CA -0.940 60.209 61.300 -0.250 0.000 1.173 26 I CB 1.717 39.575 38.000 -0.237 0.000 1.338 26 I HN -0.070 nan 8.210 nan 0.000 0.456 27 L N 6.137 127.270 121.223 -0.151 0.000 2.294 27 L HA 0.370 4.637 4.340 -0.121 0.000 0.283 27 L C -0.611 176.213 176.870 -0.078 0.000 1.015 27 L CA -0.501 54.281 54.840 -0.096 0.000 0.831 27 L CB 1.132 43.090 42.059 -0.168 0.000 1.217 27 L HN 0.432 nan 8.230 nan 0.000 0.420 28 F N 4.633 124.536 119.950 -0.077 0.000 2.472 28 F HA 0.269 4.728 4.527 -0.114 0.000 0.364 28 F C 0.512 176.239 175.800 -0.122 0.000 1.090 28 F CA -0.414 57.563 58.000 -0.038 0.000 1.188 28 F CB 0.386 39.484 39.000 0.164 0.000 1.105 28 F HN 0.349 nan 8.300 nan 0.000 0.536 29 R N 4.404 124.579 120.500 -0.542 0.000 2.205 29 R HA 0.130 4.398 4.340 -0.121 0.000 0.342 29 R C -0.986 175.134 176.300 -0.300 0.000 1.058 29 R CA -0.571 55.281 56.100 -0.413 0.000 0.904 29 R CB 0.210 30.246 30.300 -0.441 0.000 1.089 29 R HN 0.554 nan 8.270 nan 0.000 0.471 30 D N 2.906 123.315 120.400 0.016 0.000 2.380 30 D HA 0.021 4.589 4.640 -0.121 0.000 0.230 30 D C 1.274 177.628 176.300 0.090 0.000 1.154 30 D CA -0.436 53.672 54.000 0.181 0.000 0.859 30 D CB 1.175 42.116 40.800 0.236 0.000 1.045 30 D HN 0.288 nan 8.370 nan 0.000 0.495 31 V N 1.836 121.807 119.914 0.094 0.000 3.380 31 V HA -0.061 3.986 4.120 -0.121 0.000 0.268 31 V C 1.842 177.989 176.094 0.087 0.000 1.168 31 V CA 1.461 63.823 62.300 0.103 0.000 1.156 31 V CB -1.221 30.697 31.823 0.159 0.000 0.785 31 V HN 0.628 nan 8.190 nan 0.000 0.487 32 T N -0.265 114.331 114.554 0.070 0.000 2.881 32 T HA -0.176 4.101 4.350 -0.121 0.000 0.270 32 T C 1.950 176.648 174.700 -0.003 0.000 1.068 32 T CA 1.742 63.852 62.100 0.016 0.000 1.131 32 T CB -0.781 68.097 68.868 0.018 0.000 0.871 32 T HN 0.811 nan 8.240 nan 0.000 0.479 33 S N 1.320 117.029 115.700 0.016 0.000 2.453 33 S HA 0.114 4.512 4.470 -0.121 0.000 0.231 33 S C 1.940 176.546 174.600 0.011 0.000 1.005 33 S CA 0.570 58.774 58.200 0.007 0.000 0.949 33 S CB -0.680 62.524 63.200 0.006 0.000 0.774 33 S HN 0.555 nan 8.310 nan 0.000 0.510 34 L N 0.617 121.854 121.223 0.024 0.000 2.131 34 L HA 0.223 4.490 4.340 -0.121 0.000 0.206 34 L C 2.213 179.081 176.870 -0.002 0.000 1.087 34 L CA 0.902 55.772 54.840 0.051 0.000 0.767 34 L CB -0.261 41.859 42.059 0.101 0.000 0.917 34 L HN 0.270 nan 8.230 nan 0.000 0.441 35 L N -0.207 120.935 121.223 -0.135 0.000 2.131 35 L HA -0.194 4.074 4.340 -0.121 0.000 0.210 35 L C 2.403 179.194 176.870 -0.131 0.000 1.092 35 L CA 1.305 55.913 54.840 -0.387 0.000 0.759 35 L CB -0.544 41.278 42.059 -0.396 0.000 0.903 35 L HN 0.338 nan 8.230 nan 0.000 0.435 36 E N -0.434 119.742 120.200 -0.039 0.000 2.208 36 E HA -0.150 4.128 4.350 -0.121 0.000 0.193 36 E C 0.280 176.916 176.600 0.060 0.000 0.988 36 E CA 0.403 56.810 56.400 0.013 0.000 0.828 36 E CB 0.056 29.759 29.700 0.006 0.000 0.763 36 E HN 0.311 nan 8.360 nan 0.000 0.478 37 D N 0.090 120.540 120.400 0.084 0.000 2.359 37 D HA 0.067 4.634 4.640 -0.121 0.000 0.230 37 D C -1.900 174.512 176.300 0.187 0.000 1.118 37 D CA -2.325 51.751 54.000 0.127 0.000 0.844 37 D CB 1.446 42.323 40.800 0.127 0.000 1.059 37 D HN -0.255 nan 8.370 nan 0.000 0.493 38 P HA -0.220 nan 4.420 nan 0.000 0.215 38 P C 1.123 178.522 177.300 0.165 0.000 1.163 38 P CA 1.408 64.602 63.100 0.155 0.000 0.894 38 P CB 0.208 31.968 31.700 0.100 0.000 0.791 39 K N -0.520 119.979 120.400 0.164 0.000 2.026 39 K HA -0.124 4.124 4.320 -0.121 0.000 0.208 39 K C 2.022 178.766 176.600 0.239 0.000 1.048 39 K CA 1.543 57.910 56.287 0.135 0.000 0.929 39 K CB -0.675 31.850 32.500 0.042 0.000 0.713 39 K HN -0.040 nan 8.250 nan 0.000 0.439 40 A N 0.609 123.674 122.820 0.408 0.000 1.877 40 A HA -0.207 4.040 4.320 -0.121 0.000 0.216 40 A C 2.141 179.945 177.584 0.366 0.000 1.186 40 A CA 1.448 53.744 52.037 0.432 0.000 0.620 40 A CB -0.982 18.201 19.000 0.305 0.000 0.822 40 A HN 0.564 nan 8.150 nan 0.000 0.443 41 Y N 0.640 121.049 120.300 0.181 0.000 2.145 41 Y HA -0.080 4.388 4.550 -0.136 0.000 0.286 41 Y C 2.769 178.759 175.900 0.150 0.000 1.145 41 Y CA 0.876 59.082 58.100 0.176 0.000 1.148 41 Y CB -1.056 37.476 38.460 0.119 0.000 0.981 41 Y HN 0.317 nan 8.280 nan 0.000 0.507 42 A N -0.016 122.883 122.820 0.131 0.000 1.902 42 A HA -0.182 4.065 4.320 -0.121 0.000 0.217 42 A C 2.259 179.876 177.584 0.055 0.000 1.181 42 A CA 1.699 53.733 52.037 -0.005 0.000 0.623 42 A CB -1.235 17.764 19.000 -0.002 0.000 0.818 42 A HN 0.489 nan 8.150 nan 0.000 0.443 43 L N 0.074 121.364 121.223 0.110 0.000 2.046 43 L HA -0.106 4.162 4.340 -0.121 0.000 0.208 43 L C 2.485 179.435 176.870 0.135 0.000 1.077 43 L CA 2.607 57.509 54.840 0.103 0.000 0.747 43 L CB -0.751 41.377 42.059 0.115 0.000 0.896 43 L HN 0.292 nan 8.230 nan 0.000 0.432 44 S N -0.151 115.668 115.700 0.197 0.000 2.368 44 S HA -0.128 4.269 4.470 -0.121 0.000 0.225 44 S C 1.925 176.646 174.600 0.202 0.000 1.030 44 S CA 1.537 59.861 58.200 0.207 0.000 0.999 44 S CB -0.363 63.010 63.200 0.288 0.000 0.844 44 S HN 0.383 nan 8.310 nan 0.000 0.459 45 I N 2.252 122.935 120.570 0.188 0.000 2.202 45 I HA -0.114 3.983 4.170 -0.121 0.000 0.242 45 I C 1.885 178.061 176.117 0.099 0.000 1.091 45 I CA 1.266 62.647 61.300 0.135 0.000 1.368 45 I CB -1.544 36.460 38.000 0.007 0.000 1.058 45 I HN 0.182 nan 8.210 nan 0.000 0.410 46 D N 0.961 121.402 120.400 0.068 0.000 2.149 46 D HA -0.144 4.424 4.640 -0.121 0.000 0.198 46 D C 2.458 178.803 176.300 0.074 0.000 0.990 46 D CA 0.999 55.031 54.000 0.053 0.000 0.839 46 D CB -0.239 40.580 40.800 0.031 0.000 0.948 46 D HN 0.283 nan 8.370 nan 0.000 0.460 47 L N 0.124 121.408 121.223 0.102 0.000 2.056 47 L HA -0.108 4.159 4.340 -0.121 0.000 0.207 47 L C 2.522 179.492 176.870 0.166 0.000 1.078 47 L CA 0.594 55.508 54.840 0.124 0.000 0.749 47 L CB -0.282 41.865 42.059 0.146 0.000 0.901 47 L HN 0.051 nan 8.230 nan 0.000 0.433 48 L N -1.119 120.233 121.223 0.214 0.000 2.056 48 L HA -0.175 4.092 4.340 -0.121 0.000 0.207 48 L C 2.537 179.554 176.870 0.246 0.000 1.078 48 L CA 0.772 55.788 54.840 0.294 0.000 0.749 48 L CB -0.521 41.718 42.059 0.300 0.000 0.901 48 L HN 0.062 nan 8.230 nan 0.000 0.433 49 V N 0.028 120.041 119.914 0.165 0.000 2.343 49 V HA -0.289 3.758 4.120 -0.121 0.000 0.247 49 V C 2.504 178.642 176.094 0.074 0.000 1.051 49 V CA 2.022 64.399 62.300 0.127 0.000 1.036 49 V CB -0.419 31.450 31.823 0.077 0.000 0.654 49 V HN 0.438 nan 8.190 nan 0.000 0.451 50 E N 0.598 120.817 120.200 0.032 0.000 2.077 50 E HA -0.261 4.017 4.350 -0.121 0.000 0.193 50 E C 2.222 178.758 176.600 -0.107 0.000 0.989 50 E CA 1.462 57.849 56.400 -0.022 0.000 0.800 50 E CB -0.260 29.429 29.700 -0.017 0.000 0.746 50 E HN 0.423 nan 8.360 nan 0.000 0.452 51 R N -0.822 119.557 120.500 -0.203 0.000 2.096 51 R HA -0.118 4.149 4.340 -0.121 0.000 0.235 51 R C 1.062 176.990 176.300 -0.621 0.000 1.127 51 R CA 1.641 57.419 56.100 -0.537 0.000 0.968 51 R CB -0.467 29.272 30.300 -0.934 0.000 0.861 51 R HN 0.333 nan 8.270 nan 0.000 0.440 52 Y N 0.356 120.607 120.300 -0.082 0.000 2.467 52 Y HA 0.214 4.699 4.550 -0.107 0.000 0.250 52 Y C 1.347 177.226 175.900 -0.034 0.000 1.155 52 Y CA -0.004 58.062 58.100 -0.056 0.000 1.249 52 Y CB 0.156 38.596 38.460 -0.033 0.000 1.146 52 Y HN 0.131 nan 8.280 nan 0.000 0.524 53 K N 0.136 120.573 120.400 0.062 0.000 2.211 53 K HA -0.175 4.073 4.320 -0.121 0.000 0.204 53 K C 0.365 176.982 176.600 0.028 0.000 1.047 53 K CA 2.224 58.537 56.287 0.043 0.000 0.935 53 K CB -0.394 32.115 32.500 0.015 0.000 0.728 53 K HN 0.346 nan 8.250 nan 0.000 0.452 54 N N 0.008 118.715 118.700 0.012 0.000 2.187 54 N HA 0.180 4.848 4.740 -0.121 0.000 0.212 54 N C 0.714 176.235 175.510 0.019 0.000 1.152 54 N CA 0.117 53.171 53.050 0.006 0.000 0.872 54 N CB 0.970 39.448 38.487 -0.015 0.000 1.025 54 N HN 0.269 nan 8.380 nan 0.000 0.514 55 A N 0.648 123.499 122.820 0.051 0.000 2.238 55 A HA 0.339 4.586 4.320 -0.121 0.000 0.208 55 A C 1.654 179.269 177.584 0.052 0.000 1.177 55 A CA 0.559 52.639 52.037 0.071 0.000 0.804 55 A CB -0.460 18.642 19.000 0.170 0.000 0.823 55 A HN 0.274 nan 8.150 nan 0.000 0.482 56 G N -0.292 108.531 108.800 0.038 0.000 2.176 56 G HA2 -0.202 3.685 3.960 -0.121 0.000 0.252 56 G HA3 -0.202 3.685 3.960 -0.121 0.000 0.252 56 G C -0.009 174.902 174.900 0.018 0.000 1.024 56 G CA 0.150 45.264 45.100 0.023 0.000 0.755 56 G HN 0.314 nan 8.290 nan 0.000 0.507 57 I N 1.301 121.885 120.570 0.023 0.000 2.648 57 I HA 0.215 4.313 4.170 -0.121 0.000 0.284 57 I C 1.782 177.898 176.117 -0.002 0.000 1.153 57 I CA 1.252 62.552 61.300 -0.000 0.000 1.426 57 I CB 0.763 38.755 38.000 -0.013 0.000 1.381 57 I HN 0.372 nan 8.210 nan 0.000 0.571 58 T N 2.218 116.765 114.554 -0.012 0.000 2.975 58 T HA 0.261 4.538 4.350 -0.121 0.000 0.257 58 T C 0.558 175.249 174.700 -0.016 0.000 1.003 58 T CA -0.099 61.995 62.100 -0.009 0.000 0.932 58 T CB 0.612 69.475 68.868 -0.009 0.000 1.087 58 T HN 0.423 nan 8.240 nan 0.000 0.512 59 K N 0.953 121.335 120.400 -0.029 0.000 2.542 59 K HA 0.619 4.866 4.320 -0.121 0.000 0.259 59 K C -1.793 174.772 176.600 -0.058 0.000 0.932 59 K CA -0.520 55.741 56.287 -0.043 0.000 0.820 59 K CB 2.919 35.383 32.500 -0.061 0.000 1.345 59 K HN 0.011 nan 8.250 nan 0.000 0.432 60 V N 2.092 121.976 119.914 -0.050 0.000 2.495 60 V HA 0.435 4.483 4.120 -0.121 0.000 0.298 60 V C -0.356 175.634 176.094 -0.174 0.000 1.031 60 V CA -0.927 61.350 62.300 -0.038 0.000 0.871 60 V CB 1.974 33.863 31.823 0.110 0.000 0.988 60 V HN 0.440 nan 8.190 nan 0.000 0.432 61 V N 3.657 123.471 119.914 -0.167 0.000 2.459 61 V HA 0.883 4.931 4.120 -0.121 0.000 0.295 61 V C 0.507 176.553 176.094 -0.080 0.000 1.029 61 V CA -0.160 61.986 62.300 -0.257 0.000 0.874 61 V CB 1.856 33.583 31.823 -0.160 0.000 0.985 61 V HN 0.992 nan 8.190 nan 0.000 0.438 62 G N 1.862 110.637 108.800 -0.043 0.000 2.662 62 G HA2 0.622 4.509 3.960 -0.121 0.000 0.302 62 G HA3 0.622 4.509 3.960 -0.121 0.000 0.302 62 G C -0.397 174.750 174.900 0.412 0.000 1.389 62 G CA -0.409 44.902 45.100 0.353 0.000 0.998 62 G HN 0.755 nan 8.290 nan 0.000 0.502 63 T N -0.841 113.869 114.554 0.260 0.000 2.909 63 T HA 0.510 4.788 4.350 -0.121 0.000 0.289 63 T C 0.525 175.170 174.700 -0.093 0.000 1.005 63 T CA -0.609 61.573 62.100 0.138 0.000 1.084 63 T CB 1.453 70.338 68.868 0.029 0.000 0.975 63 T HN 0.791 nan 8.240 nan 0.000 0.509 64 E N 1.421 121.393 120.200 -0.381 0.000 2.415 64 E HA 0.345 4.622 4.350 -0.121 0.000 0.262 64 E C 0.560 176.909 176.600 -0.419 0.000 1.038 64 E CA -0.522 55.304 56.400 -0.957 0.000 0.921 64 E CB 0.686 30.063 29.700 -0.538 0.000 0.950 64 E HN 0.723 nan 8.360 nan 0.000 0.438 65 A N 3.600 126.202 122.820 -0.363 0.000 1.997 65 A HA 0.093 4.341 4.320 -0.121 0.000 0.198 65 A C 2.071 179.506 177.584 -0.249 0.000 1.449 65 A CA 0.023 51.742 52.037 -0.531 0.000 0.908 65 A CB 0.044 18.892 19.000 -0.254 0.000 0.984 65 A HN 0.663 nan 8.150 nan 0.000 0.487 66 R N 0.099 120.562 120.500 -0.061 0.000 2.159 66 R HA -0.118 4.149 4.340 -0.121 0.000 0.237 66 R C 2.127 178.537 176.300 0.183 0.000 1.131 66 R CA 1.079 57.223 56.100 0.072 0.000 0.982 66 R CB -0.414 29.969 30.300 0.138 0.000 0.868 66 R HN 0.525 nan 8.270 nan 0.000 0.453 67 G N 0.659 109.552 108.800 0.155 0.000 2.450 67 G HA2 -0.240 3.647 3.960 -0.121 0.000 0.220 67 G HA3 -0.240 3.647 3.960 -0.121 0.000 0.220 67 G C 1.067 176.210 174.900 0.404 0.000 1.130 67 G CA 0.371 45.647 45.100 0.294 0.000 0.760 67 G HN 0.166 nan 8.290 nan 0.000 0.557 68 F N 0.955 120.975 119.950 0.117 0.000 2.161 68 F HA 0.038 4.472 4.527 -0.155 0.000 0.300 68 F C 2.603 178.304 175.800 -0.166 0.000 1.089 68 F CA 0.138 58.126 58.000 -0.020 0.000 1.282 68 F CB -0.882 38.102 39.000 -0.028 0.000 1.010 68 F HN 0.080 nan 8.300 nan 0.000 0.485 69 L N -2.092 119.141 121.223 0.017 0.000 2.353 69 L HA -0.199 4.069 4.340 -0.121 0.000 0.220 69 L C 1.835 178.397 176.870 -0.512 0.000 1.133 69 L CA 0.966 55.622 54.840 -0.308 0.000 0.798 69 L CB -0.502 41.220 42.059 -0.561 0.000 0.922 69 L HN 0.025 nan 8.230 nan 0.000 0.445 70 F N -1.808 118.243 119.950 0.168 0.000 2.619 70 F HA 0.244 4.671 4.527 -0.167 0.000 0.281 70 F C 2.363 178.221 175.800 0.096 0.000 1.065 70 F CA 0.414 58.511 58.000 0.162 0.000 1.304 70 F CB -0.985 38.111 39.000 0.160 0.000 1.059 70 F HN -0.150 nan 8.300 nan 0.000 0.648 71 G N 0.204 109.161 108.800 0.262 0.000 2.402 71 G HA2 -0.133 3.754 3.960 -0.121 0.000 0.216 71 G HA3 -0.133 3.754 3.960 -0.121 0.000 0.216 71 G C 1.863 176.787 174.900 0.041 0.000 1.162 71 G CA 0.984 46.242 45.100 0.263 0.000 0.777 71 G HN 0.381 nan 8.290 nan 0.000 0.539 72 A N 1.611 124.175 122.820 -0.427 0.000 1.877 72 A HA 0.076 4.323 4.320 -0.121 0.000 0.216 72 A C 0.745 178.192 177.584 -0.229 0.000 1.186 72 A CA 1.902 53.550 52.037 -0.648 0.000 0.620 72 A CB -1.136 17.366 19.000 -0.829 0.000 0.822 72 A HN 0.368 nan 8.150 nan 0.000 0.443 73 P HA -0.069 nan 4.420 nan 0.000 0.218 73 P C 1.539 178.822 177.300 -0.029 0.000 1.149 73 P CA 0.987 64.025 63.100 -0.104 0.000 0.817 73 P CB -0.042 31.571 31.700 -0.145 0.000 0.785 74 V N 0.111 120.044 119.914 0.032 0.000 2.358 74 V HA -0.219 3.828 4.120 -0.121 0.000 0.246 74 V C 2.436 178.566 176.094 0.060 0.000 1.047 74 V CA 2.131 64.474 62.300 0.072 0.000 1.035 74 V CB -1.643 30.249 31.823 0.116 0.000 0.658 74 V HN 0.092 nan 8.190 nan 0.000 0.452 75 A N -0.102 122.762 122.820 0.073 0.000 1.908 75 A HA -0.184 4.063 4.320 -0.121 0.000 0.218 75 A C 2.209 179.818 177.584 0.042 0.000 1.181 75 A CA 1.889 53.978 52.037 0.088 0.000 0.627 75 A CB -0.562 18.548 19.000 0.183 0.000 0.818 75 A HN 0.499 nan 8.150 nan 0.000 0.445 76 L N -0.762 120.465 121.223 0.007 0.000 2.046 76 L HA -0.115 4.152 4.340 -0.121 0.000 0.208 76 L C 2.815 179.684 176.870 -0.002 0.000 1.077 76 L CA 1.089 55.924 54.840 -0.009 0.000 0.747 76 L CB -0.719 41.316 42.059 -0.041 0.000 0.896 76 L HN 0.490 nan 8.230 nan 0.000 0.432 77 G N -0.203 108.598 108.800 0.003 0.000 2.422 77 G HA2 -0.171 3.717 3.960 -0.121 0.000 0.218 77 G HA3 -0.171 3.717 3.960 -0.121 0.000 0.218 77 G C 1.558 176.472 174.900 0.023 0.000 1.140 77 G CA 0.418 45.524 45.100 0.010 0.000 0.775 77 G HN 0.268 nan 8.290 nan 0.000 0.545 78 L N 0.082 121.325 121.223 0.034 0.000 2.509 78 L HA 0.253 4.520 4.340 -0.121 0.000 0.222 78 L C 1.939 178.824 176.870 0.026 0.000 1.123 78 L CA 0.417 55.280 54.840 0.037 0.000 0.856 78 L CB -0.011 42.077 42.059 0.048 0.000 0.985 78 L HN 0.349 nan 8.230 nan 0.000 0.456 79 G N 1.217 110.030 108.800 0.021 0.000 2.198 79 G HA2 -0.219 3.669 3.960 -0.121 0.000 0.257 79 G HA3 -0.219 3.669 3.960 -0.121 0.000 0.257 79 G C 0.042 174.953 174.900 0.018 0.000 1.042 79 G CA 0.304 45.413 45.100 0.015 0.000 0.791 79 G HN 0.286 nan 8.290 nan 0.000 0.502 80 V N -2.711 117.219 119.914 0.026 0.000 3.074 80 V HA 1.009 5.057 4.120 -0.121 0.000 0.314 80 V C 0.919 177.038 176.094 0.042 0.000 1.117 80 V CA -0.410 61.906 62.300 0.026 0.000 1.014 80 V CB 1.668 33.503 31.823 0.020 0.000 1.057 80 V HN 1.369 nan 8.190 nan 0.000 0.438 81 G N 0.665 109.484 108.800 0.032 0.000 2.544 81 G HA2 0.425 4.312 3.960 -0.121 0.000 0.242 81 G HA3 0.425 4.312 3.960 -0.121 0.000 0.242 81 G C -1.081 173.863 174.900 0.074 0.000 1.247 81 G CA -0.119 45.009 45.100 0.046 0.000 0.840 81 G HN 0.954 nan 8.290 nan 0.000 0.578 82 F N 2.157 122.079 119.950 -0.047 0.000 2.436 82 F HA 0.581 5.006 4.527 -0.170 0.000 0.340 82 F C -0.425 175.334 175.800 -0.067 0.000 1.113 82 F CA -0.915 57.045 58.000 -0.066 0.000 1.022 82 F CB 2.004 40.944 39.000 -0.100 0.000 1.128 82 F HN 0.272 nan 8.300 nan 0.000 0.466 83 V N 8.185 127.503 119.914 -0.993 0.000 2.407 83 V HA 0.408 4.455 4.120 -0.121 0.000 0.291 83 V C -2.234 173.320 176.094 -0.899 0.000 1.018 83 V CA -1.643 60.255 62.300 -0.670 0.000 0.842 83 V CB 1.451 33.070 31.823 -0.339 0.000 0.996 83 V HN 0.627 nan 8.190 nan 0.000 0.426 84 P HA 0.376 nan 4.420 nan 0.000 0.284 84 P C -0.966 176.315 177.300 -0.032 0.000 1.253 84 P CA -0.315 62.673 63.100 -0.187 0.000 0.800 84 P CB 2.230 33.913 31.700 -0.028 0.000 0.961 85 V N 4.957 124.945 119.914 0.123 0.000 2.448 85 V HA 0.459 4.507 4.120 -0.121 0.000 0.295 85 V C 0.556 176.722 176.094 0.119 0.000 1.025 85 V CA -0.443 61.895 62.300 0.064 0.000 0.859 85 V CB 1.391 33.234 31.823 0.033 0.000 0.988 85 V HN 0.584 nan 8.190 nan 0.000 0.431 86 R N 2.929 123.473 120.500 0.073 0.000 2.855 86 R HA 0.584 4.852 4.340 -0.121 0.000 0.266 86 R C -0.928 175.406 176.300 0.058 0.000 1.034 86 R CA -1.192 54.951 56.100 0.072 0.000 0.944 86 R CB 2.345 32.703 30.300 0.097 0.000 1.219 86 R HN 0.503 nan 8.270 nan 0.000 0.474 87 K N 1.425 121.859 120.400 0.057 0.000 2.276 87 K HA 0.177 4.424 4.320 -0.121 0.000 0.259 87 K C -2.258 174.369 176.600 0.045 0.000 1.001 87 K CA -1.336 54.989 56.287 0.064 0.000 0.927 87 K CB 0.136 32.670 32.500 0.056 0.000 0.969 87 K HN 0.222 nan 8.250 nan 0.000 0.490 88 P HA -0.067 nan 4.420 nan 0.000 0.267 88 P C 0.395 177.713 177.300 0.029 0.000 1.200 88 P CA 0.776 63.895 63.100 0.031 0.000 0.772 88 P CB 0.479 32.194 31.700 0.025 0.000 0.855 89 G N 1.067 109.885 108.800 0.030 0.000 2.176 89 G HA2 -0.248 3.639 3.960 -0.121 0.000 0.232 89 G HA3 -0.248 3.639 3.960 -0.121 0.000 0.232 89 G C 0.980 175.902 174.900 0.037 0.000 0.986 89 G CA 0.641 45.760 45.100 0.032 0.000 0.643 89 G HN 0.601 nan 8.290 nan 0.000 0.522 90 K N 0.023 120.446 120.400 0.038 0.000 2.273 90 K HA 0.460 4.708 4.320 -0.121 0.000 0.206 90 K C 1.223 177.850 176.600 0.045 0.000 1.072 90 K CA 0.082 56.397 56.287 0.046 0.000 0.953 90 K CB -0.194 32.341 32.500 0.057 0.000 1.043 90 K HN 0.323 nan 8.250 nan 0.000 0.477 91 L N 4.056 125.284 121.223 0.008 0.000 2.513 91 L HA 0.108 4.375 4.340 -0.121 0.000 0.272 91 L C -1.384 175.568 176.870 0.137 0.000 1.187 91 L CA -0.988 53.839 54.840 -0.022 0.000 0.895 91 L CB 0.577 42.453 42.059 -0.305 0.000 1.147 91 L HN 0.295 nan 8.230 nan 0.000 0.483 92 P HA 0.007 nan 4.420 nan 0.000 0.226 92 P C 0.459 177.858 177.300 0.164 0.000 1.161 92 P CA 0.809 64.014 63.100 0.175 0.000 0.804 92 P CB 0.487 32.262 31.700 0.125 0.000 0.829 93 R N 0.284 120.930 120.500 0.243 0.000 2.541 93 R HA 0.296 4.564 4.340 -0.121 0.000 0.254 93 R C 0.584 176.952 176.300 0.113 0.000 1.130 93 R CA -0.842 55.251 56.100 -0.011 0.000 1.152 93 R CB 0.347 30.387 30.300 -0.433 0.000 1.222 93 R HN 0.021 nan 8.270 nan 0.000 0.579 94 E N 1.324 121.544 120.200 0.033 0.000 2.452 94 E HA -0.050 4.228 4.350 -0.121 0.000 0.261 94 E C -0.831 175.855 176.600 0.142 0.000 0.987 94 E CA 0.480 56.922 56.400 0.069 0.000 0.926 94 E CB 0.554 30.268 29.700 0.024 0.000 0.934 94 E HN 0.575 nan 8.360 nan 0.000 0.452 95 T N 1.629 116.252 114.554 0.115 0.000 2.865 95 T HA 0.652 4.929 4.350 -0.121 0.000 0.294 95 T C -0.010 174.726 174.700 0.060 0.000 1.119 95 T CA -0.974 61.188 62.100 0.104 0.000 1.007 95 T CB 0.911 69.829 68.868 0.084 0.000 1.225 95 T HN 0.474 nan 8.240 nan 0.000 0.515 96 I N -0.851 119.748 120.570 0.049 0.000 2.846 96 I HA 0.878 4.975 4.170 -0.121 0.000 0.307 96 I C -0.408 175.731 176.117 0.036 0.000 1.053 96 I CA -1.139 60.184 61.300 0.037 0.000 1.050 96 I CB 2.468 40.486 38.000 0.031 0.000 1.239 96 I HN 0.917 nan 8.210 nan 0.000 0.439 97 S N 1.759 117.480 115.700 0.035 0.000 2.599 97 S HA 0.686 5.083 4.470 -0.121 0.000 0.287 97 S C -0.964 173.664 174.600 0.047 0.000 1.105 97 S CA -0.775 57.450 58.200 0.042 0.000 0.899 97 S CB 2.356 65.579 63.200 0.038 0.000 1.100 97 S HN 0.718 nan 8.310 nan 0.000 0.482 98 E N 0.822 121.062 120.200 0.067 0.000 2.314 98 E HA 0.497 4.774 4.350 -0.121 0.000 0.272 98 E C -1.154 175.514 176.600 0.113 0.000 0.884 98 E CA -0.550 55.898 56.400 0.081 0.000 0.753 98 E CB 2.363 32.115 29.700 0.087 0.000 1.213 98 E HN 0.732 nan 8.360 nan 0.000 0.432 99 T N 2.556 117.159 114.554 0.082 0.000 2.829 99 T HA 0.527 4.805 4.350 -0.121 0.000 0.282 99 T C -0.559 174.208 174.700 0.111 0.000 0.990 99 T CA -0.475 61.650 62.100 0.042 0.000 1.028 99 T CB 0.185 69.045 68.868 -0.013 0.000 0.951 99 T HN 0.349 nan 8.240 nan 0.000 0.460 100 Y N -0.438 119.869 120.300 0.012 0.000 2.545 100 Y HA 0.689 5.179 4.550 -0.099 0.000 0.348 100 Y C -0.555 175.350 175.900 0.008 0.000 1.002 100 Y CA -1.568 56.538 58.100 0.010 0.000 1.039 100 Y CB 1.004 39.473 38.460 0.014 0.000 1.271 100 Y HN 0.353 nan 8.280 nan 0.000 0.467 101 D N 2.572 123.052 120.400 0.132 0.000 2.313 101 D HA 0.505 5.073 4.640 -0.121 0.000 0.247 101 D C -0.444 175.909 176.300 0.088 0.000 1.094 101 D CA 0.111 54.137 54.000 0.042 0.000 0.925 101 D CB 1.900 42.721 40.800 0.036 0.000 1.188 101 D HN 0.591 nan 8.370 nan 0.000 0.430 102 L N 0.447 121.678 121.223 0.014 0.000 2.303 102 L HA 0.226 4.494 4.340 -0.121 0.000 0.256 102 L C 1.702 178.566 176.870 -0.010 0.000 1.034 102 L CA -0.855 54.008 54.840 0.038 0.000 0.832 102 L CB 1.906 43.981 42.059 0.027 0.000 1.403 102 L HN 0.377 nan 8.230 nan 0.000 0.419 103 E N 0.548 120.742 120.200 -0.010 0.000 2.035 103 E HA -0.238 4.039 4.350 -0.121 0.000 0.204 103 E C -0.027 176.403 176.600 -0.283 0.000 1.025 103 E CA 2.147 58.466 56.400 -0.135 0.000 0.835 103 E CB -0.006 29.669 29.700 -0.042 0.000 0.764 103 E HN 0.504 nan 8.360 nan 0.000 0.457 104 Y N -0.557 119.740 120.300 -0.006 0.000 2.724 104 Y HA 0.451 4.928 4.550 -0.122 0.000 0.370 104 Y C 0.462 176.349 175.900 -0.022 0.000 0.978 104 Y CA 0.081 58.174 58.100 -0.012 0.000 1.443 104 Y CB 1.324 39.777 38.460 -0.012 0.000 1.386 104 Y HN 0.307 nan 8.280 nan 0.000 0.557 105 G N -0.309 108.520 108.800 0.048 0.000 2.373 105 G HA2 0.343 4.231 3.960 -0.121 0.000 0.250 105 G HA3 0.343 4.231 3.960 -0.121 0.000 0.250 105 G C -0.788 174.083 174.900 -0.049 0.000 1.304 105 G CA -0.277 44.828 45.100 0.008 0.000 0.948 105 G HN 0.282 nan 8.290 nan 0.000 0.474 106 T N -2.477 112.019 114.554 -0.097 0.000 2.787 106 T HA 0.773 5.050 4.350 -0.121 0.000 0.297 106 T C -1.587 172.929 174.700 -0.306 0.000 1.221 106 T CA -0.097 61.879 62.100 -0.207 0.000 1.006 106 T CB 2.921 71.693 68.868 -0.160 0.000 1.328 106 T HN 0.926 nan 8.240 nan 0.000 0.509 107 D N -1.051 119.001 120.400 -0.580 0.000 2.692 107 D HA 0.426 4.994 4.640 -0.121 0.000 0.303 107 D C -1.416 174.566 176.300 -0.530 0.000 1.278 107 D CA -0.359 53.318 54.000 -0.538 0.000 0.852 107 D CB 2.467 42.927 40.800 -0.565 0.000 1.375 107 D HN 0.737 nan 8.370 nan 0.000 0.453 108 Q N -0.031 119.661 119.800 -0.180 0.000 2.451 108 Q HA 0.722 4.989 4.340 -0.121 0.000 0.281 108 Q C -0.900 175.218 176.000 0.196 0.000 1.099 108 Q CA -0.823 54.997 55.803 0.029 0.000 0.806 108 Q CB 2.993 31.738 28.738 0.012 0.000 1.419 108 Q HN 0.289 nan 8.270 nan 0.000 0.427 109 L N 0.992 122.340 121.223 0.208 0.000 2.401 109 L HA 0.561 4.829 4.340 -0.121 0.000 0.266 109 L C -0.737 176.185 176.870 0.085 0.000 0.991 109 L CA -0.572 54.361 54.840 0.154 0.000 0.818 109 L CB 2.297 44.441 42.059 0.141 0.000 1.321 109 L HN 0.621 nan 8.230 nan 0.000 0.413 110 E N 2.691 122.922 120.200 0.052 0.000 2.336 110 E HA 0.670 4.948 4.350 -0.121 0.000 0.267 110 E C -1.306 175.289 176.600 -0.007 0.000 0.906 110 E CA -0.794 55.621 56.400 0.025 0.000 0.781 110 E CB 3.652 33.362 29.700 0.017 0.000 1.261 110 E HN 0.373 nan 8.360 nan 0.000 0.436 111 I N 0.311 120.873 120.570 -0.013 0.000 2.802 111 I HA 0.240 4.337 4.170 -0.121 0.000 0.298 111 I C -1.071 175.055 176.117 0.015 0.000 1.176 111 I CA -0.657 60.621 61.300 -0.037 0.000 1.025 111 I CB 1.984 39.975 38.000 -0.016 0.000 1.243 111 I HN 0.601 nan 8.210 nan 0.000 0.424 112 H N 4.753 123.819 119.070 -0.007 0.000 2.848 112 H HA 0.081 4.566 4.556 -0.118 0.000 0.317 112 H C 1.281 176.602 175.328 -0.012 0.000 1.046 112 H CA -0.030 56.013 56.048 -0.007 0.000 1.470 112 H CB 1.421 31.175 29.762 -0.013 0.000 1.483 112 H HN 0.518 nan 8.280 nan 0.000 0.548 113 V N 0.734 120.722 119.914 0.124 0.000 2.469 113 V HA -0.225 3.822 4.120 -0.121 0.000 0.251 113 V C 1.163 177.275 176.094 0.030 0.000 1.064 113 V CA 1.793 64.126 62.300 0.055 0.000 1.066 113 V CB -0.003 31.842 31.823 0.036 0.000 0.667 113 V HN 0.761 nan 8.190 nan 0.000 0.461 114 D N 0.725 121.134 120.400 0.016 0.000 2.355 114 D HA 0.230 4.797 4.640 -0.121 0.000 0.218 114 D C 2.074 178.372 176.300 -0.002 0.000 1.004 114 D CA 1.158 55.152 54.000 -0.010 0.000 0.880 114 D CB 0.525 41.298 40.800 -0.046 0.000 0.911 114 D HN 0.625 nan 8.370 nan 0.000 0.528 115 A N 0.393 123.229 122.820 0.026 0.000 2.067 115 A HA 0.021 4.269 4.320 -0.121 0.000 0.217 115 A C 0.949 178.526 177.584 -0.012 0.000 1.156 115 A CA 0.535 52.581 52.037 0.014 0.000 0.683 115 A CB 0.259 19.282 19.000 0.038 0.000 0.808 115 A HN 0.044 nan 8.150 nan 0.000 0.455 116 I N 1.163 121.728 120.570 -0.008 0.000 2.418 116 I HA 0.342 4.439 4.170 -0.121 0.000 0.287 116 I C -0.833 175.278 176.117 -0.010 0.000 1.008 116 I CA -0.618 60.672 61.300 -0.017 0.000 1.104 116 I CB 1.526 39.514 38.000 -0.019 0.000 1.264 116 I HN 0.093 nan 8.210 nan 0.000 0.438 117 K N 6.206 126.599 120.400 -0.011 0.000 2.208 117 K HA 0.577 4.825 4.320 -0.121 0.000 0.247 117 K C -2.709 173.886 176.600 -0.007 0.000 0.953 117 K CA -2.067 54.215 56.287 -0.008 0.000 0.837 117 K CB 1.314 33.809 32.500 -0.009 0.000 1.131 117 K HN 0.139 nan 8.250 nan 0.000 0.431 118 P HA -0.027 nan 4.420 nan 0.000 0.261 118 P C 0.745 178.042 177.300 -0.004 0.000 1.183 118 P CA 1.099 64.196 63.100 -0.004 0.000 0.761 118 P CB 0.259 31.958 31.700 -0.002 0.000 0.785 119 G N 2.421 111.219 108.800 -0.004 0.000 2.284 119 G HA2 -0.187 3.700 3.960 -0.121 0.000 0.216 119 G HA3 -0.187 3.700 3.960 -0.121 0.000 0.216 119 G C 0.082 174.979 174.900 -0.006 0.000 1.009 119 G CA -0.381 44.717 45.100 -0.004 0.000 0.625 119 G HN 0.496 nan 8.290 nan 0.000 0.501 120 D N 1.261 121.655 120.400 -0.009 0.000 2.472 120 D HA 0.342 4.909 4.640 -0.121 0.000 0.237 120 D C 0.461 176.752 176.300 -0.015 0.000 1.141 120 D CA 0.661 54.652 54.000 -0.014 0.000 0.875 120 D CB 0.979 41.768 40.800 -0.019 0.000 1.192 120 D HN 0.490 nan 8.370 nan 0.000 0.450 121 K N 1.868 122.258 120.400 -0.016 0.000 2.339 121 K HA 0.405 4.652 4.320 -0.121 0.000 0.264 121 K C -1.253 175.327 176.600 -0.034 0.000 0.986 121 K CA -0.696 55.581 56.287 -0.018 0.000 0.866 121 K CB 0.911 33.406 32.500 -0.008 0.000 1.103 121 K HN 0.087 nan 8.250 nan 0.000 0.441 122 V N 5.058 124.946 119.914 -0.045 0.000 2.547 122 V HA 0.416 4.464 4.120 -0.121 0.000 0.299 122 V C -0.676 175.356 176.094 -0.104 0.000 1.040 122 V CA -1.069 61.189 62.300 -0.069 0.000 0.913 122 V CB 1.439 33.223 31.823 -0.065 0.000 0.992 122 V HN 0.667 nan 8.190 nan 0.000 0.449 123 L N 5.400 126.536 121.223 -0.145 0.000 2.333 123 L HA 0.684 4.952 4.340 -0.121 0.000 0.280 123 L C -0.514 176.243 176.870 -0.188 0.000 1.004 123 L CA 0.019 54.713 54.840 -0.243 0.000 0.820 123 L CB 1.746 43.574 42.059 -0.385 0.000 1.247 123 L HN 0.434 nan 8.230 nan 0.000 0.416 124 V N 5.857 125.658 119.914 -0.188 0.000 2.439 124 V HA 0.581 4.629 4.120 -0.121 0.000 0.282 124 V C -0.259 175.702 176.094 -0.221 0.000 1.039 124 V CA -0.507 61.704 62.300 -0.149 0.000 0.913 124 V CB 1.642 33.398 31.823 -0.112 0.000 0.983 124 V HN 0.583 nan 8.190 nan 0.000 0.460 125 V N 3.859 123.700 119.914 -0.121 0.000 2.656 125 V HA 0.654 4.702 4.120 -0.121 0.000 0.307 125 V C -0.729 175.347 176.094 -0.030 0.000 1.051 125 V CA -0.440 61.784 62.300 -0.127 0.000 0.893 125 V CB 2.083 33.933 31.823 0.045 0.000 0.999 125 V HN 0.949 nan 8.190 nan 0.000 0.426 126 D N 0.956 121.289 120.400 -0.111 0.000 2.596 126 D HA 0.310 4.877 4.640 -0.121 0.000 0.262 126 D C 0.293 176.698 176.300 0.175 0.000 1.210 126 D CA -0.303 53.773 54.000 0.126 0.000 0.873 126 D CB 2.370 43.305 40.800 0.224 0.000 1.408 126 D HN 0.602 nan 8.370 nan 0.000 0.441 127 D N 0.626 121.160 120.400 0.223 0.000 2.123 127 D HA -0.014 4.553 4.640 -0.121 0.000 0.200 127 D C 0.694 177.019 176.300 0.041 0.000 0.976 127 D CA 0.552 54.579 54.000 0.046 0.000 0.831 127 D CB 0.678 41.607 40.800 0.216 0.000 0.974 127 D HN 0.243 nan 8.370 nan 0.000 0.469 128 L N -0.268 121.037 121.223 0.138 0.000 2.482 128 L HA 0.369 4.636 4.340 -0.121 0.000 0.263 128 L C -1.912 174.914 176.870 -0.073 0.000 0.957 128 L CA -1.174 53.684 54.840 0.031 0.000 0.836 128 L CB 2.369 44.396 42.059 -0.054 0.000 1.324 128 L HN -0.067 nan 8.230 nan 0.000 0.406 129 L N 4.992 125.988 121.223 -0.378 0.000 2.255 129 L HA 0.750 5.017 4.340 -0.121 0.000 0.289 129 L C 0.029 176.699 176.870 -0.334 0.000 1.046 129 L CA 0.721 55.156 54.840 -0.675 0.000 0.816 129 L CB 0.719 42.000 42.059 -1.298 0.000 1.197 129 L HN 0.829 nan 8.230 nan 0.000 0.427 130 A N 3.101 125.787 122.820 -0.223 0.000 2.523 130 A HA 0.274 4.522 4.320 -0.121 0.000 0.212 130 A C 1.521 179.035 177.584 -0.117 0.000 2.213 130 A CA 0.698 52.646 52.037 -0.148 0.000 1.683 130 A CB -0.492 18.445 19.000 -0.105 0.000 1.169 130 A HN 0.695 nan 8.150 nan 0.000 0.397 131 T N -3.163 111.346 114.554 -0.076 0.000 2.904 131 T HA 0.321 4.599 4.350 -0.121 0.000 0.267 131 T C 1.532 176.199 174.700 -0.055 0.000 1.059 131 T CA 1.702 63.771 62.100 -0.050 0.000 1.137 131 T CB -0.286 68.570 68.868 -0.020 0.000 0.879 131 T HN 2.256 nan 8.240 nan 0.000 0.467 132 G N 0.138 108.895 108.800 -0.072 0.000 2.176 132 G HA2 -0.179 3.708 3.960 -0.121 0.000 0.253 132 G HA3 -0.179 3.708 3.960 -0.121 0.000 0.253 132 G C 1.132 176.011 174.900 -0.036 0.000 0.979 132 G CA 0.201 45.269 45.100 -0.054 0.000 0.641 132 G HN 0.942 nan 8.290 nan 0.000 0.530 133 G N 0.602 109.374 108.800 -0.046 0.000 2.446 133 G HA2 -0.061 3.827 3.960 -0.121 0.000 0.217 133 G HA3 -0.061 3.827 3.960 -0.121 0.000 0.217 133 G C 1.977 176.769 174.900 -0.180 0.000 1.168 133 G CA 2.691 47.763 45.100 -0.047 0.000 0.771 133 G HN 1.481 nan 8.290 nan 0.000 0.551 134 T N -0.150 114.205 114.554 -0.332 0.000 2.821 134 T HA -0.010 4.267 4.350 -0.121 0.000 0.267 134 T C 2.270 176.860 174.700 -0.184 0.000 1.046 134 T CA 1.006 62.822 62.100 -0.474 0.000 1.139 134 T CB -0.119 68.485 68.868 -0.440 0.000 0.871 134 T HN 0.102 nan 8.240 nan 0.000 0.454 135 I N 1.910 122.444 120.570 -0.060 0.000 2.353 135 I HA -0.017 4.081 4.170 -0.121 0.000 0.248 135 I C 2.627 178.753 176.117 0.015 0.000 1.119 135 I CA 1.126 62.442 61.300 0.026 0.000 1.417 135 I CB -1.308 36.780 38.000 0.147 0.000 1.078 135 I HN 0.451 nan 8.210 nan 0.000 0.421 136 E N 1.365 121.568 120.200 0.005 0.000 2.085 136 E HA -0.219 4.059 4.350 -0.121 0.000 0.194 136 E C 2.303 178.913 176.600 0.017 0.000 0.994 136 E CA 1.577 57.988 56.400 0.018 0.000 0.801 136 E CB 0.102 29.814 29.700 0.021 0.000 0.743 136 E HN 0.424 nan 8.360 nan 0.000 0.453 137 A N 0.136 122.958 122.820 0.003 0.000 1.930 137 A HA -0.144 4.103 4.320 -0.121 0.000 0.217 137 A C 2.367 179.962 177.584 0.018 0.000 1.175 137 A CA 1.900 53.956 52.037 0.031 0.000 0.627 137 A CB -0.833 18.202 19.000 0.059 0.000 0.815 137 A HN 0.324 nan 8.150 nan 0.000 0.443 138 T N -0.333 114.218 114.554 -0.006 0.000 2.746 138 T HA -0.109 4.168 4.350 -0.121 0.000 0.267 138 T C 1.863 176.563 174.700 0.001 0.000 1.039 138 T CA 1.525 63.622 62.100 -0.004 0.000 1.142 138 T CB -0.382 68.479 68.868 -0.012 0.000 0.866 138 T HN 0.149 nan 8.240 nan 0.000 0.444 139 V N 1.333 121.251 119.914 0.007 0.000 2.407 139 V HA -0.184 3.864 4.120 -0.121 0.000 0.248 139 V C 2.434 178.535 176.094 0.011 0.000 1.055 139 V CA 1.617 63.923 62.300 0.009 0.000 1.049 139 V CB -0.453 31.382 31.823 0.019 0.000 0.662 139 V HN 0.459 nan 8.190 nan 0.000 0.455 140 K N -0.409 120.001 120.400 0.017 0.000 2.097 140 K HA -0.076 4.172 4.320 -0.121 0.000 0.205 140 K C 2.082 178.693 176.600 0.017 0.000 1.050 140 K CA 1.180 57.479 56.287 0.020 0.000 0.938 140 K CB -0.239 32.278 32.500 0.029 0.000 0.718 140 K HN 0.358 nan 8.250 nan 0.000 0.442 141 L N 0.703 121.936 121.223 0.017 0.000 2.017 141 L HA -0.209 4.059 4.340 -0.121 0.000 0.208 141 L C 2.308 179.181 176.870 0.005 0.000 1.073 141 L CA 1.258 56.107 54.840 0.014 0.000 0.745 141 L CB -0.438 41.629 42.059 0.013 0.000 0.894 141 L HN 0.170 nan 8.230 nan 0.000 0.432 142 I N -0.468 120.101 120.570 -0.003 0.000 2.163 142 I HA -0.316 3.781 4.170 -0.121 0.000 0.243 142 I C 2.728 178.842 176.117 -0.004 0.000 1.085 142 I CA 1.444 62.737 61.300 -0.010 0.000 1.347 142 I CB -0.306 37.682 38.000 -0.019 0.000 1.044 142 I HN 0.190 nan 8.210 nan 0.000 0.408 143 R N 0.227 120.727 120.500 0.001 0.000 2.148 143 R HA -0.067 4.201 4.340 -0.121 0.000 0.227 143 R C 2.345 178.648 176.300 0.006 0.000 1.103 143 R CA 0.795 56.897 56.100 0.004 0.000 0.983 143 R CB -0.215 30.089 30.300 0.007 0.000 0.874 143 R HN 0.334 nan 8.270 nan 0.000 0.451 144 R N 0.368 120.873 120.500 0.008 0.000 2.189 144 R HA -0.021 4.246 4.340 -0.121 0.000 0.223 144 R C 1.536 177.840 176.300 0.008 0.000 1.092 144 R CA 0.842 56.947 56.100 0.010 0.000 0.989 144 R CB -0.006 30.302 30.300 0.014 0.000 0.876 144 R HN 0.203 nan 8.270 nan 0.000 0.457 145 L N -0.695 120.532 121.223 0.006 0.000 2.611 145 L HA 0.228 4.495 4.340 -0.121 0.000 0.229 145 L C 1.023 177.893 176.870 0.001 0.000 1.137 145 L CA 0.250 55.093 54.840 0.004 0.000 0.901 145 L CB 0.452 42.513 42.059 0.004 0.000 1.098 145 L HN 0.408 nan 8.230 nan 0.000 0.456 146 G N -0.039 108.762 108.800 0.001 0.000 2.157 146 G HA2 -0.228 3.660 3.960 -0.121 0.000 0.248 146 G HA3 -0.228 3.660 3.960 -0.121 0.000 0.248 146 G C 0.566 175.465 174.900 -0.003 0.000 0.979 146 G CA -0.133 44.967 45.100 -0.000 0.000 0.650 146 G HN 0.507 nan 8.290 nan 0.000 0.529 147 G N -0.473 108.323 108.800 -0.006 0.000 2.539 147 G HA2 0.513 4.400 3.960 -0.121 0.000 0.258 147 G HA3 0.513 4.400 3.960 -0.121 0.000 0.258 147 G C -0.224 174.671 174.900 -0.008 0.000 1.202 147 G CA 0.296 45.390 45.100 -0.010 0.000 0.851 147 G HN 0.505 nan 8.290 nan 0.000 0.556 148 E N -0.363 119.831 120.200 -0.010 0.000 2.156 148 E HA 0.460 4.737 4.350 -0.121 0.000 0.279 148 E C -1.330 175.264 176.600 -0.011 0.000 0.965 148 E CA -0.651 55.745 56.400 -0.006 0.000 0.789 148 E CB 1.778 31.476 29.700 -0.003 0.000 1.098 148 E HN 0.263 nan 8.360 nan 0.000 0.397 149 V N 3.625 123.535 119.914 -0.007 0.000 2.612 149 V HA 0.695 4.742 4.120 -0.121 0.000 0.301 149 V C -0.619 175.476 176.094 0.002 0.000 1.059 149 V CA 0.140 62.432 62.300 -0.013 0.000 0.886 149 V CB 1.453 33.264 31.823 -0.020 0.000 1.007 149 V HN 0.793 nan 8.190 nan 0.000 0.426 150 A N 4.508 127.332 122.820 0.007 0.000 2.628 150 A HA 0.540 4.788 4.320 -0.121 0.000 0.267 150 A C 0.071 177.683 177.584 0.046 0.000 1.159 150 A CA -0.168 51.886 52.037 0.029 0.000 0.972 150 A CB 0.248 19.268 19.000 0.033 0.000 1.211 150 A HN 0.727 nan 8.150 nan 0.000 0.576 151 D N 0.126 120.536 120.400 0.016 0.000 2.738 151 D HA 0.610 5.178 4.640 -0.121 0.000 0.237 151 D C -0.803 175.463 176.300 -0.057 0.000 1.123 151 D CA 0.028 54.043 54.000 0.025 0.000 0.856 151 D CB 2.134 42.932 40.800 -0.003 0.000 1.552 151 D HN 0.237 nan 8.370 nan 0.000 0.480 152 A N 0.780 123.596 122.820 -0.007 0.000 2.398 152 A HA 0.753 5.000 4.320 -0.121 0.000 0.301 152 A C -1.209 176.244 177.584 -0.219 0.000 1.041 152 A CA -0.606 51.333 52.037 -0.164 0.000 0.711 152 A CB 1.819 20.808 19.000 -0.018 0.000 1.240 152 A HN 0.567 nan 8.150 nan 0.000 0.420 153 A N 1.542 124.071 122.820 -0.485 0.000 2.350 153 A HA 0.947 5.194 4.320 -0.121 0.000 0.324 153 A C -1.144 176.026 177.584 -0.691 0.000 1.118 153 A CA -0.388 51.498 52.037 -0.251 0.000 0.783 153 A CB 0.598 19.666 19.000 0.112 0.000 1.236 153 A HN 0.852 nan 8.150 nan 0.000 0.457 154 F N 1.235 121.204 119.950 0.032 0.000 2.599 154 F HA 0.459 5.066 4.527 0.133 0.000 0.311 154 F C 0.932 176.640 175.800 -0.154 0.000 1.076 154 F CA -0.794 57.170 58.000 -0.060 0.000 0.937 154 F CB 1.392 40.358 39.000 -0.057 0.000 1.282 154 F HN 0.356 nan 8.300 nan 0.000 0.460 155 I N 1.178 121.702 120.570 -0.077 0.000 2.339 155 I HA 0.064 4.161 4.170 -0.121 0.000 0.245 155 I C 0.609 176.657 176.117 -0.114 0.000 1.096 155 I CA 1.203 62.372 61.300 -0.219 0.000 1.408 155 I CB -0.319 37.358 38.000 -0.539 0.000 1.092 155 I HN 0.304 nan 8.210 nan 0.000 0.423 156 I N 0.967 121.503 120.570 -0.058 0.000 2.474 156 I HA 0.234 4.331 4.170 -0.121 0.000 0.294 156 I C -0.299 175.788 176.117 -0.050 0.000 1.005 156 I CA -0.609 60.671 61.300 -0.034 0.000 1.113 156 I CB 1.940 39.963 38.000 0.038 0.000 1.289 156 I HN 0.009 nan 8.210 nan 0.000 0.436 157 N N 6.631 125.296 118.700 -0.058 0.000 2.483 157 N HA 0.377 5.044 4.740 -0.121 0.000 0.267 157 N C -1.291 174.200 175.510 -0.031 0.000 0.998 157 N CA -0.441 52.557 53.050 -0.087 0.000 0.918 157 N CB 1.111 39.568 38.487 -0.050 0.000 1.215 157 N HN 0.523 nan 8.380 nan 0.000 0.500 158 L N 5.356 126.516 121.223 -0.105 0.000 2.387 158 L HA 0.233 4.500 4.340 -0.121 0.000 0.267 158 L C 0.795 177.561 176.870 -0.173 0.000 1.197 158 L CA -0.600 54.134 54.840 -0.177 0.000 1.070 158 L CB -0.510 41.446 42.059 -0.172 0.000 1.349 158 L HN 0.634 nan 8.230 nan 0.000 0.422 159 F N -1.269 118.657 119.950 -0.039 0.000 2.373 159 F HA -0.125 4.326 4.527 -0.126 0.000 0.300 159 F C 1.503 177.287 175.800 -0.026 0.000 1.080 159 F CA 0.609 58.583 58.000 -0.043 0.000 1.417 159 F CB -0.558 38.420 39.000 -0.037 0.000 1.070 159 F HN 0.316 nan 8.300 nan 0.000 0.546 160 D N 1.001 121.307 120.400 -0.156 0.000 2.277 160 D HA 0.019 4.586 4.640 -0.121 0.000 0.208 160 D C 1.956 178.244 176.300 -0.020 0.000 0.962 160 D CA 0.789 54.757 54.000 -0.054 0.000 0.865 160 D CB -0.062 40.639 40.800 -0.165 0.000 0.939 160 D HN 0.402 nan 8.370 nan 0.000 0.510 161 L N -0.920 120.277 121.223 -0.044 0.000 2.592 161 L HA 0.212 4.480 4.340 -0.121 0.000 0.227 161 L C 1.439 178.295 176.870 -0.024 0.000 1.127 161 L CA 0.261 55.080 54.840 -0.035 0.000 0.884 161 L CB 0.023 42.047 42.059 -0.058 0.000 1.065 161 L HN 0.039 nan 8.230 nan 0.000 0.457 162 G N 0.219 109.016 108.800 -0.005 0.000 2.168 162 G HA2 -0.307 3.581 3.960 -0.121 0.000 0.257 162 G HA3 -0.307 3.581 3.960 -0.121 0.000 0.257 162 G C 0.979 175.867 174.900 -0.020 0.000 0.997 162 G CA 0.328 45.427 45.100 -0.001 0.000 0.708 162 G HN 0.474 nan 8.290 nan 0.000 0.520 163 G N -0.109 108.660 108.800 -0.052 0.000 2.418 163 G HA2 -0.086 3.802 3.960 -0.121 0.000 0.217 163 G HA3 -0.086 3.802 3.960 -0.121 0.000 0.217 163 G C 1.250 176.114 174.900 -0.059 0.000 1.158 163 G CA 1.551 46.602 45.100 -0.081 0.000 0.771 163 G HN 0.687 nan 8.290 nan 0.000 0.545 164 E N -0.067 120.102 120.200 -0.052 0.000 2.058 164 E HA -0.224 4.054 4.350 -0.121 0.000 0.194 164 E C 2.565 179.177 176.600 0.020 0.000 0.997 164 E CA 1.370 57.767 56.400 -0.006 0.000 0.801 164 E CB -0.043 29.663 29.700 0.010 0.000 0.746 164 E HN 0.393 nan 8.360 nan 0.000 0.450 165 Q N 0.196 120.005 119.800 0.015 0.000 2.119 165 Q HA -0.125 4.142 4.340 -0.121 0.000 0.201 165 Q C 2.087 178.099 176.000 0.019 0.000 0.972 165 Q CA 1.550 57.365 55.803 0.019 0.000 0.847 165 Q CB -0.268 28.480 28.738 0.016 0.000 0.903 165 Q HN 0.189 nan 8.270 nan 0.000 0.433 166 R N 0.162 120.669 120.500 0.012 0.000 2.081 166 R HA -0.091 4.177 4.340 -0.121 0.000 0.235 166 R C 1.838 178.153 176.300 0.025 0.000 1.131 166 R CA 1.119 57.227 56.100 0.014 0.000 0.960 166 R CB -0.202 30.101 30.300 0.005 0.000 0.856 166 R HN 0.269 nan 8.270 nan 0.000 0.436 167 L N 0.269 121.513 121.223 0.035 0.000 2.156 167 L HA -0.081 4.186 4.340 -0.121 0.000 0.208 167 L C 2.112 179.015 176.870 0.055 0.000 1.095 167 L CA 1.168 56.042 54.840 0.057 0.000 0.770 167 L CB -0.354 41.762 42.059 0.095 0.000 0.914 167 L HN 0.293 nan 8.230 nan 0.000 0.439 168 E N 0.138 120.367 120.200 0.049 0.000 2.204 168 E HA -0.181 4.097 4.350 -0.121 0.000 0.195 168 E C 1.857 178.478 176.600 0.035 0.000 0.990 168 E CA 0.638 57.065 56.400 0.045 0.000 0.821 168 E CB 0.113 29.837 29.700 0.039 0.000 0.750 168 E HN 0.281 nan 8.360 nan 0.000 0.477 169 K N 0.618 121.036 120.400 0.030 0.000 2.362 169 K HA -0.111 4.137 4.320 -0.121 0.000 0.200 169 K C 1.531 178.147 176.600 0.026 0.000 1.046 169 K CA 0.921 57.223 56.287 0.024 0.000 0.952 169 K CB -0.014 32.498 32.500 0.021 0.000 0.753 169 K HN 0.282 nan 8.250 nan 0.000 0.466 170 Q N -0.714 119.104 119.800 0.031 0.000 2.319 170 Q HA 0.132 4.399 4.340 -0.121 0.000 0.202 170 Q C 0.319 176.338 176.000 0.031 0.000 0.896 170 Q CA 0.297 56.118 55.803 0.030 0.000 0.942 170 Q CB 0.724 29.482 28.738 0.033 0.000 1.083 170 Q HN 0.434 nan 8.270 nan 0.000 0.510 171 G N 1.262 110.082 108.800 0.034 0.000 2.137 171 G HA2 -0.194 3.693 3.960 -0.121 0.000 0.237 171 G HA3 -0.194 3.693 3.960 -0.121 0.000 0.237 171 G C -0.058 174.868 174.900 0.044 0.000 1.002 171 G CA -0.316 44.804 45.100 0.035 0.000 0.702 171 G HN 0.222 nan 8.290 nan 0.000 0.515 172 I N 1.492 122.095 120.570 0.055 0.000 2.359 172 I HA 0.401 4.498 4.170 -0.121 0.000 0.294 172 I C 0.568 176.742 176.117 0.095 0.000 0.987 172 I CA -0.284 61.059 61.300 0.073 0.000 1.225 172 I CB 1.148 39.199 38.000 0.085 0.000 1.366 172 I HN -0.022 nan 8.210 nan 0.000 0.466 173 T N 5.270 119.889 114.554 0.109 0.000 2.749 173 T HA 0.336 4.613 4.350 -0.121 0.000 0.287 173 T C 0.364 175.182 174.700 0.196 0.000 0.970 173 T CA -0.293 61.887 62.100 0.132 0.000 0.980 173 T CB 0.822 69.761 68.868 0.118 0.000 0.924 173 T HN 0.514 nan 8.240 nan 0.000 0.456 174 S N 2.599 118.436 115.700 0.228 0.000 2.541 174 S HA 0.486 4.884 4.470 -0.121 0.000 0.283 174 S C -1.142 173.674 174.600 0.360 0.000 1.196 174 S CA -0.637 57.767 58.200 0.338 0.000 1.062 174 S CB 0.583 63.998 63.200 0.359 0.000 1.009 174 S HN 0.650 nan 8.310 nan 0.000 0.502 175 Y N 1.940 122.395 120.300 0.259 0.000 2.331 175 Y HA 0.566 5.036 4.550 -0.134 0.000 0.334 175 Y C -0.628 175.408 175.900 0.227 0.000 0.960 175 Y CA -0.675 57.539 58.100 0.190 0.000 1.130 175 Y CB 1.050 39.612 38.460 0.171 0.000 1.164 175 Y HN 0.597 nan 8.280 nan 0.000 0.458 176 S N 6.219 121.738 115.700 -0.301 0.000 2.542 176 S HA 0.481 4.878 4.470 -0.121 0.000 0.293 176 S C 0.534 174.857 174.600 -0.463 0.000 1.089 176 S CA -0.783 57.275 58.200 -0.237 0.000 0.961 176 S CB 1.637 64.811 63.200 -0.044 0.000 1.062 176 S HN 0.835 nan 8.310 nan 0.000 0.483 177 L N 1.070 122.100 121.223 -0.322 0.000 2.253 177 L HA 0.270 4.538 4.340 -0.121 0.000 0.205 177 L C -0.273 176.475 176.870 -0.204 0.000 1.078 177 L CA 0.592 55.272 54.840 -0.266 0.000 0.805 177 L CB 0.102 42.065 42.059 -0.160 0.000 0.963 177 L HN 0.355 nan 8.230 nan 0.000 0.459 178 V N 1.678 121.466 119.914 -0.209 0.000 2.380 178 V HA 0.338 4.385 4.120 -0.121 0.000 0.286 178 V C -2.460 173.417 176.094 -0.361 0.000 1.015 178 V CA -1.402 60.709 62.300 -0.316 0.000 0.834 178 V CB 1.528 33.137 31.823 -0.356 0.000 1.009 178 V HN -0.025 nan 8.190 nan 0.000 0.428 179 P HA 0.546 nan 4.420 nan 0.000 0.290 179 P C -1.372 175.819 177.300 -0.182 0.000 1.276 179 P CA -0.281 62.772 63.100 -0.079 0.000 0.808 179 P CB 1.275 33.002 31.700 0.045 0.000 0.966 180 F N 3.977 123.967 119.950 0.067 0.000 2.578 180 F HA 0.476 4.926 4.527 -0.128 0.000 0.311 180 F C -2.020 173.449 175.800 -0.551 0.000 1.094 180 F CA -2.234 55.702 58.000 -0.108 0.000 0.923 180 F CB 2.407 41.322 39.000 -0.142 0.000 1.230 180 F HN 0.205 nan 8.300 nan 0.000 0.450 181 P HA 0.554 nan 4.420 nan 0.000 0.297 181 P C -0.413 176.700 177.300 -0.311 0.000 1.307 181 P CA -0.267 62.457 63.100 -0.626 0.000 0.773 181 P CB 1.542 33.144 31.700 -0.164 0.000 1.265 182 G N -0.528 108.144 108.800 -0.213 0.000 2.705 182 G HA2 -0.057 3.830 3.960 -0.121 0.000 0.686 182 G HA3 -0.057 3.830 3.960 -0.121 0.000 0.686 182 G C -0.304 174.547 174.900 -0.082 0.000 1.285 182 G CA -0.470 44.575 45.100 -0.091 0.000 0.800 182 G HN 1.015 nan 8.290 nan 0.000 0.611 183 H N 0.000 119.001 119.070 -0.115 0.000 2.539 183 H HA 0.000 4.483 4.556 -0.121 0.000 0.296 183 H CA 0.000 55.989 56.048 -0.099 0.000 1.023 183 H CB 0.000 29.721 29.762 -0.067 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496