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 3og6_1_A DATA FIRST_RESID 22 DATA SEQUENCE SLSPQELASF KKARDALEES LKLKNWScSS PVFPGNWDLR LLQVRERPVA DATA SEQUENCE LEAELALTLK VLEAAAGPAL EDVLDQPLHT LHHILSQLQA CIQPXXXXXX DATA SEQUENCE RPRGRLHHWL HRLQEAPKKE SAGcLEASVT FNLFRLLTRD LKYVADGNL 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.634 174.600 0.057 0.000 1.055 22 S CA 0.000 58.220 58.200 0.033 0.000 1.107 22 S CB 0.000 63.214 63.200 0.023 0.000 0.593 23 L N 2.511 123.775 121.223 0.068 0.000 2.326 23 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 23 L C 0.733 177.661 176.870 0.097 0.000 1.092 23 L CA -0.362 54.542 54.840 0.107 0.000 0.810 23 L CB 1.309 43.453 42.059 0.141 0.000 1.153 23 L HN 0.791 nan 8.230 nan 0.000 0.439 24 S N 2.268 118.027 115.700 0.098 0.000 2.632 24 S HA 0.313 4.783 4.470 -0.000 0.000 0.267 24 S C -1.895 172.752 174.600 0.077 0.000 1.276 24 S CA -1.186 57.057 58.200 0.071 0.000 0.998 24 S CB 1.099 64.333 63.200 0.057 0.000 0.953 24 S HN 0.403 nan 8.310 nan 0.000 0.547 25 P HA -0.180 nan 4.420 nan 0.000 0.216 25 P C 1.647 178.982 177.300 0.058 0.000 1.150 25 P CA 1.228 64.361 63.100 0.055 0.000 0.843 25 P CB -0.003 31.717 31.700 0.033 0.000 0.787 26 Q N 0.211 120.036 119.800 0.041 0.000 2.083 26 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 26 Q C 1.899 177.911 176.000 0.020 0.000 0.969 26 Q CA 1.451 57.267 55.803 0.022 0.000 0.838 26 Q CB -0.286 28.452 28.738 0.001 0.000 0.900 26 Q HN 0.301 nan 8.270 nan 0.000 0.436 27 E N 0.552 120.778 120.200 0.043 0.000 2.058 27 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 27 E C 2.220 178.908 176.600 0.147 0.000 0.997 27 E CA 1.338 57.760 56.400 0.036 0.000 0.801 27 E CB -0.096 29.684 29.700 0.133 0.000 0.746 27 E HN 0.361 nan 8.360 nan 0.000 0.450 28 L N 0.413 121.786 121.223 0.249 0.000 2.093 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 28 L C 2.560 179.604 176.870 0.290 0.000 1.085 28 L CA 0.778 55.844 54.840 0.376 0.000 0.755 28 L CB -0.409 41.812 42.059 0.269 0.000 0.904 28 L HN 0.147 nan 8.230 nan 0.000 0.435 29 A N -0.058 122.849 122.820 0.146 0.000 1.972 29 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 29 A C 2.533 180.170 177.584 0.089 0.000 1.169 29 A CA 2.009 54.104 52.037 0.097 0.000 0.635 29 A CB -0.538 18.488 19.000 0.044 0.000 0.810 29 A HN 0.515 nan 8.150 nan 0.000 0.446 30 S N -1.514 114.201 115.700 0.027 0.000 2.425 30 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 30 S C 1.719 176.289 174.600 -0.050 0.000 1.024 30 S CA 0.925 59.086 58.200 -0.064 0.000 0.951 30 S CB -0.671 62.429 63.200 -0.167 0.000 0.796 30 S HN 0.298 nan 8.310 nan 0.000 0.498 31 F N 2.472 122.466 119.950 0.074 0.000 2.134 31 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 31 F C 2.550 178.464 175.800 0.190 0.000 1.097 31 F CA 1.391 59.416 58.000 0.041 0.000 1.264 31 F CB -0.498 38.457 39.000 -0.076 0.000 1.001 31 F HN 0.240 nan 8.300 nan 0.000 0.479 32 K N 0.578 121.301 120.400 0.538 0.000 2.026 32 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 32 K C 2.108 178.837 176.600 0.215 0.000 1.048 32 K CA 1.505 58.049 56.287 0.428 0.000 0.929 32 K CB -0.120 32.500 32.500 0.201 0.000 0.713 32 K HN 0.133 nan 8.250 nan 0.000 0.439 33 K N -0.157 120.322 120.400 0.132 0.000 2.103 33 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 33 K C 2.049 178.682 176.600 0.055 0.000 1.048 33 K CA 1.385 57.711 56.287 0.065 0.000 0.930 33 K CB -0.112 32.404 32.500 0.028 0.000 0.716 33 K HN 0.232 nan 8.250 nan 0.000 0.444 34 A N 1.215 124.072 122.820 0.062 0.000 1.929 34 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 34 A C 2.066 179.669 177.584 0.032 0.000 1.176 34 A CA 0.910 52.965 52.037 0.030 0.000 0.628 34 A CB -0.296 18.718 19.000 0.024 0.000 0.816 34 A HN 0.086 nan 8.150 nan 0.000 0.444 35 R N 0.365 120.919 120.500 0.089 0.000 2.075 35 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 35 R C 1.125 177.443 176.300 0.030 0.000 1.126 35 R CA 1.916 58.051 56.100 0.058 0.000 0.963 35 R CB -0.667 29.761 30.300 0.213 0.000 0.858 35 R HN 0.457 nan 8.270 nan 0.000 0.435 36 D N 0.356 120.796 120.400 0.068 0.000 2.117 36 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 36 D C 1.731 178.037 176.300 0.010 0.000 0.987 36 D CA 1.519 55.545 54.000 0.043 0.000 0.829 36 D CB -0.259 40.570 40.800 0.048 0.000 0.961 36 D HN 0.305 nan 8.370 nan 0.000 0.460 37 A N 0.657 123.478 122.820 0.003 0.000 1.902 37 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 37 A C 2.376 179.937 177.584 -0.039 0.000 1.181 37 A CA 0.838 52.868 52.037 -0.012 0.000 0.623 37 A CB -0.783 18.210 19.000 -0.011 0.000 0.818 37 A HN 0.192 nan 8.150 nan 0.000 0.443 38 L N -0.915 120.267 121.223 -0.068 0.000 2.083 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 38 L C 2.643 179.413 176.870 -0.166 0.000 1.083 38 L CA 1.868 56.631 54.840 -0.128 0.000 0.752 38 L CB -0.405 41.549 42.059 -0.176 0.000 0.899 38 L HN 0.576 nan 8.230 nan 0.000 0.433 39 E N -0.238 119.877 120.200 -0.142 0.000 2.072 39 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 39 E C 2.107 178.691 176.600 -0.026 0.000 0.985 39 E CA 0.860 57.193 56.400 -0.113 0.000 0.801 39 E CB 0.207 29.914 29.700 0.011 0.000 0.750 39 E HN 0.314 nan 8.360 nan 0.000 0.452 40 E N 0.335 120.530 120.200 -0.008 0.000 2.038 40 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 40 E C 2.249 178.856 176.600 0.012 0.000 1.000 40 E CA 1.500 57.909 56.400 0.015 0.000 0.803 40 E CB -0.496 29.211 29.700 0.012 0.000 0.750 40 E HN 0.322 nan 8.360 nan 0.000 0.448 41 S N 0.370 116.062 115.700 -0.013 0.000 2.440 41 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 41 S C 2.129 176.733 174.600 0.007 0.000 1.010 41 S CA 0.810 59.005 58.200 -0.007 0.000 0.972 41 S CB -0.420 62.763 63.200 -0.028 0.000 0.774 41 S HN 0.184 nan 8.310 nan 0.000 0.501 42 L N 0.543 121.753 121.223 -0.021 0.000 2.313 42 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 42 L C 2.568 179.549 176.870 0.186 0.000 1.119 42 L CA 0.834 55.676 54.840 0.005 0.000 0.809 42 L CB -0.303 41.598 42.059 -0.262 0.000 0.933 42 L HN 0.250 nan 8.230 nan 0.000 0.449 43 K N 0.134 120.623 120.400 0.149 0.000 2.360 43 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 43 K C 0.787 177.472 176.600 0.142 0.000 1.046 43 K CA 0.969 57.359 56.287 0.172 0.000 0.940 43 K CB 0.011 32.581 32.500 0.117 0.000 0.748 43 K HN 0.205 nan 8.250 nan 0.000 0.465 44 L N 0.515 121.808 121.223 0.117 0.000 2.965 44 L HA 0.140 4.480 4.340 -0.000 0.000 0.254 44 L C -0.377 176.551 176.870 0.097 0.000 1.220 44 L CA -0.109 54.784 54.840 0.088 0.000 1.023 44 L CB 0.197 42.291 42.059 0.058 0.000 1.355 44 L HN -0.013 nan 8.230 nan 0.000 0.545 45 K N -2.297 118.195 120.400 0.153 0.000 2.522 45 K HA 0.439 4.759 4.320 -0.000 0.000 0.275 45 K C -0.855 175.864 176.600 0.199 0.000 1.006 45 K CA -0.910 55.466 56.287 0.148 0.000 0.890 45 K CB 1.179 33.757 32.500 0.129 0.000 1.475 45 K HN -0.172 nan 8.250 nan 0.000 0.441 46 N N 1.920 120.692 118.700 0.119 0.000 2.444 46 N HA 0.139 4.879 4.740 -0.000 0.000 0.271 46 N C -0.837 174.765 175.510 0.153 0.000 1.069 46 N CA -0.522 52.553 53.050 0.042 0.000 0.965 46 N CB 0.512 38.991 38.487 -0.013 0.000 1.092 46 N HN 0.825 nan 8.380 nan 0.000 0.476 47 W N 2.757 124.074 121.300 0.028 0.000 1.658 47 W HA 0.344 5.004 4.660 -0.000 0.000 0.325 47 W C -0.921 175.617 176.519 0.032 0.000 0.833 47 W CA -0.801 56.561 57.345 0.028 0.000 2.665 47 W CB -1.259 28.226 29.460 0.042 0.000 1.615 47 W HN 0.151 nan 8.180 nan 0.000 0.589 48 S N 1.593 117.210 115.700 -0.138 0.000 2.560 48 S HA 0.224 4.694 4.470 -0.000 0.000 0.284 48 S C 0.183 174.796 174.600 0.021 0.000 1.327 48 S CA 0.479 58.592 58.200 -0.146 0.000 1.055 48 S CB 0.989 64.105 63.200 -0.140 0.000 0.868 48 S HN 0.303 nan 8.310 nan 0.000 0.506 49 c N 2.558 121.182 118.600 0.040 0.000 2.382 49 c HA 0.425 4.994 4.570 -0.000 0.000 0.327 49 c C 1.979 176.082 174.090 0.021 0.000 1.250 49 c CA -0.675 55.690 56.329 0.060 0.000 1.707 49 c CB 1.075 43.648 42.510 0.104 0.000 2.272 49 c HN 1.075 nan 8.230 nan 0.000 0.506 50 S N 1.640 117.348 115.700 0.012 0.000 2.414 50 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 50 S C 0.591 175.199 174.600 0.014 0.000 1.022 50 S CA 0.427 58.631 58.200 0.007 0.000 0.958 50 S CB -0.030 63.172 63.200 0.004 0.000 0.797 50 S HN 0.689 nan 8.310 nan 0.000 0.493 51 S N 2.165 117.873 115.700 0.012 0.000 2.599 51 S HA 0.652 5.122 4.470 -0.000 0.000 0.287 51 S C -3.058 171.549 174.600 0.011 0.000 1.105 51 S CA -1.342 56.869 58.200 0.018 0.000 0.899 51 S CB 1.630 64.838 63.200 0.014 0.000 1.100 51 S HN 0.131 nan 8.310 nan 0.000 0.482 52 P HA 0.135 nan 4.420 nan 0.000 0.267 52 P C 0.610 177.874 177.300 -0.058 0.000 1.205 52 P CA -0.105 63.007 63.100 0.021 0.000 0.765 52 P CB 0.411 32.139 31.700 0.046 0.000 0.828 53 V N 3.184 123.034 119.914 -0.107 0.000 2.307 53 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 53 V C 0.826 176.566 176.094 -0.589 0.000 1.045 53 V CA 1.574 63.673 62.300 -0.334 0.000 1.024 53 V CB -0.726 30.881 31.823 -0.359 0.000 0.651 53 V HN 0.402 nan 8.190 nan 0.000 0.449 54 F N 0.624 120.457 119.950 -0.195 0.000 2.391 54 F HA 0.464 4.991 4.527 -0.000 0.000 0.359 54 F C -2.035 173.654 175.800 -0.185 0.000 1.122 54 F CA -3.077 54.734 58.000 -0.314 0.000 1.120 54 F CB 0.054 38.760 39.000 -0.490 0.000 1.142 54 F HN -0.011 nan 8.300 nan 0.000 0.483 55 P HA -0.011 nan 4.420 nan 0.000 0.264 55 P C 1.020 178.329 177.300 0.015 0.000 1.179 55 P CA 0.409 63.506 63.100 -0.005 0.000 0.763 55 P CB 0.739 32.386 31.700 -0.088 0.000 0.806 56 G N 2.690 111.531 108.800 0.068 0.000 2.462 56 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 56 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 56 G C 0.883 175.824 174.900 0.068 0.000 1.121 56 G CA 0.559 45.701 45.100 0.070 0.000 0.758 56 G HN 0.669 nan 8.290 nan 0.000 0.559 57 N N -0.869 117.876 118.700 0.075 0.000 2.214 57 N HA -0.026 4.714 4.740 -0.000 0.000 0.214 57 N C 0.470 175.962 175.510 -0.030 0.000 1.132 57 N CA -0.929 52.181 53.050 0.101 0.000 0.856 57 N CB -0.417 38.204 38.487 0.224 0.000 1.020 57 N HN 0.443 nan 8.380 nan 0.000 0.509 58 W N 2.425 123.430 121.300 -0.492 0.000 2.385 58 W HA 0.190 4.850 4.660 -0.000 0.000 0.336 58 W C -1.195 175.064 176.519 -0.434 0.000 1.351 58 W CA 0.744 57.489 57.345 -1.000 0.000 1.295 58 W CB 0.173 29.231 29.460 -0.669 0.000 1.239 58 W HN 0.120 nan 8.180 nan 0.000 0.565 59 D N 5.838 125.861 120.400 -0.628 0.000 2.521 59 D HA 0.036 4.676 4.640 -0.000 0.000 0.195 59 D C 0.590 176.841 176.300 -0.082 0.000 1.286 59 D CA -0.471 53.432 54.000 -0.161 0.000 0.854 59 D CB 0.321 41.140 40.800 0.031 0.000 1.723 59 D HN 0.367 nan 8.370 nan 0.000 0.550 60 L N 2.711 123.871 121.223 -0.105 0.000 2.265 60 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 60 L C 2.203 179.052 176.870 -0.034 0.000 1.117 60 L CA 0.772 55.585 54.840 -0.045 0.000 0.782 60 L CB -0.164 41.922 42.059 0.046 0.000 0.914 60 L HN 0.276 nan 8.230 nan 0.000 0.441 61 R N 0.036 120.481 120.500 -0.092 0.000 2.285 61 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 61 R C 1.903 178.149 176.300 -0.089 0.000 1.068 61 R CA 0.664 56.656 56.100 -0.180 0.000 1.004 61 R CB -0.115 29.979 30.300 -0.342 0.000 0.873 61 R HN 0.396 nan 8.270 nan 0.000 0.467 62 L N 0.414 121.628 121.223 -0.015 0.000 2.509 62 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 62 L C 0.526 177.344 176.870 -0.087 0.000 1.123 62 L CA 0.232 55.067 54.840 -0.008 0.000 0.856 62 L CB -0.041 42.089 42.059 0.118 0.000 0.985 62 L HN 0.082 nan 8.230 nan 0.000 0.456 63 L N -0.705 120.464 121.223 -0.090 0.000 2.358 63 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 63 L C 0.206 177.027 176.870 -0.082 0.000 1.032 63 L CA -0.969 53.797 54.840 -0.123 0.000 0.805 63 L CB 0.741 42.728 42.059 -0.120 0.000 1.253 63 L HN -0.006 nan 8.230 nan 0.000 0.452 64 Q N 0.366 120.119 119.800 -0.078 0.000 2.421 64 Q HA 0.063 4.403 4.340 -0.000 0.000 0.255 64 Q C 1.194 177.173 176.000 -0.035 0.000 1.013 64 Q CA -0.133 55.639 55.803 -0.053 0.000 0.895 64 Q CB 1.284 29.993 28.738 -0.049 0.000 1.271 64 Q HN 0.469 nan 8.270 nan 0.000 0.460 65 V N 2.762 122.662 119.914 -0.023 0.000 2.324 65 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 65 V C 2.170 178.263 176.094 -0.001 0.000 1.060 65 V CA 2.178 64.474 62.300 -0.007 0.000 1.042 65 V CB -0.514 31.308 31.823 -0.002 0.000 0.650 65 V HN 0.698 nan 8.190 nan 0.000 0.450 66 R N 0.033 120.529 120.500 -0.006 0.000 2.120 66 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 66 R C 2.163 178.463 176.300 0.000 0.000 1.123 66 R CA 1.529 57.628 56.100 -0.002 0.000 0.975 66 R CB -0.303 29.993 30.300 -0.006 0.000 0.866 66 R HN 0.629 nan 8.270 nan 0.000 0.446 67 E N 0.299 120.492 120.200 -0.011 0.000 2.358 67 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 67 E C 1.884 178.486 176.600 0.003 0.000 1.010 67 E CA 0.390 56.783 56.400 -0.012 0.000 0.856 67 E CB 0.113 29.786 29.700 -0.044 0.000 0.795 67 E HN 0.287 nan 8.360 nan 0.000 0.504 68 R N 0.462 120.968 120.500 0.009 0.000 2.092 68 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 68 R C -0.648 175.685 176.300 0.055 0.000 1.119 68 R CA 1.106 57.222 56.100 0.027 0.000 0.970 68 R CB -0.948 29.376 30.300 0.040 0.000 0.864 68 R HN 0.145 nan 8.270 nan 0.000 0.440 69 P HA -0.079 nan 4.420 nan 0.000 0.217 69 P C 1.264 178.605 177.300 0.069 0.000 1.151 69 P CA 0.956 64.089 63.100 0.054 0.000 0.828 69 P CB 0.096 31.817 31.700 0.036 0.000 0.788 70 V N 0.465 120.418 119.914 0.065 0.000 2.295 70 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 70 V C 2.505 178.678 176.094 0.132 0.000 1.049 70 V CA 2.300 64.648 62.300 0.080 0.000 1.024 70 V CB -1.848 30.013 31.823 0.064 0.000 0.648 70 V HN 0.098 nan 8.190 nan 0.000 0.447 71 A N 0.053 122.957 122.820 0.141 0.000 1.902 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 71 A C 2.175 179.985 177.584 0.377 0.000 1.181 71 A CA 2.152 54.339 52.037 0.249 0.000 0.623 71 A CB -0.574 18.453 19.000 0.045 0.000 0.818 71 A HN 0.479 nan 8.150 nan 0.000 0.443 72 L N -0.211 121.161 121.223 0.248 0.000 2.093 72 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 72 L C 2.186 179.160 176.870 0.173 0.000 1.085 72 L CA 2.531 57.514 54.840 0.239 0.000 0.755 72 L CB -0.621 41.523 42.059 0.142 0.000 0.904 72 L HN 0.476 nan 8.230 nan 0.000 0.435 73 E N 0.088 120.367 120.200 0.132 0.000 2.110 73 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 73 E C 1.975 178.633 176.600 0.097 0.000 0.988 73 E CA 1.349 57.799 56.400 0.084 0.000 0.804 73 E CB -0.008 29.730 29.700 0.065 0.000 0.745 73 E HN 0.626 nan 8.360 nan 0.000 0.458 74 A N 1.606 124.522 122.820 0.159 0.000 1.897 74 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 74 A C 1.978 179.637 177.584 0.126 0.000 1.181 74 A CA 1.539 53.661 52.037 0.141 0.000 0.620 74 A CB -0.542 18.578 19.000 0.200 0.000 0.821 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 E N -0.583 119.735 120.200 0.197 0.000 2.204 75 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 75 E C 1.739 178.371 176.600 0.054 0.000 0.989 75 E CA 1.147 57.628 56.400 0.136 0.000 0.824 75 E CB -0.338 29.387 29.700 0.042 0.000 0.756 75 E HN 0.362 nan 8.360 nan 0.000 0.477 76 L N 1.353 122.597 121.223 0.035 0.000 2.072 76 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 76 L C 2.421 179.267 176.870 -0.039 0.000 1.079 76 L CA 1.898 56.724 54.840 -0.023 0.000 0.752 76 L CB -0.857 41.189 42.059 -0.020 0.000 0.906 76 L HN 0.239 nan 8.230 nan 0.000 0.436 77 A N -1.022 121.787 122.820 -0.018 0.000 1.969 77 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 77 A C 2.179 179.737 177.584 -0.042 0.000 1.169 77 A CA 1.642 53.655 52.037 -0.040 0.000 0.635 77 A CB -0.749 18.241 19.000 -0.018 0.000 0.810 77 A HN 0.434 nan 8.150 nan 0.000 0.445 78 L N -0.552 120.655 121.223 -0.026 0.000 2.072 78 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 78 L C 2.318 179.166 176.870 -0.036 0.000 1.079 78 L CA 2.737 57.550 54.840 -0.045 0.000 0.752 78 L CB -1.135 40.877 42.059 -0.080 0.000 0.906 78 L HN 0.296 nan 8.230 nan 0.000 0.436 79 T N 0.157 114.702 114.554 -0.014 0.000 2.684 79 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 79 T C 1.974 176.639 174.700 -0.058 0.000 1.036 79 T CA 2.076 64.155 62.100 -0.034 0.000 1.148 79 T CB -0.380 68.447 68.868 -0.069 0.000 0.863 79 T HN 0.306 nan 8.240 nan 0.000 0.436 80 L N 0.643 121.818 121.223 -0.080 0.000 2.046 80 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 80 L C 2.686 179.520 176.870 -0.061 0.000 1.077 80 L CA 1.489 56.267 54.840 -0.104 0.000 0.747 80 L CB -0.382 41.553 42.059 -0.206 0.000 0.896 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 K N -0.261 120.107 120.400 -0.054 0.000 2.057 81 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 81 K C 1.869 178.451 176.600 -0.031 0.000 1.050 81 K CA 1.500 57.767 56.287 -0.033 0.000 0.935 81 K CB 0.003 32.482 32.500 -0.035 0.000 0.715 81 K HN 0.087 nan 8.250 nan 0.000 0.439 82 V N 1.682 121.571 119.914 -0.042 0.000 2.379 82 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 82 V C 2.300 178.369 176.094 -0.041 0.000 1.044 82 V CA 1.405 63.678 62.300 -0.045 0.000 1.036 82 V CB -0.301 31.489 31.823 -0.056 0.000 0.664 82 V HN 0.318 nan 8.190 nan 0.000 0.453 83 L N -0.382 120.817 121.223 -0.040 0.000 2.156 83 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 83 L C 2.515 179.379 176.870 -0.011 0.000 1.095 83 L CA 1.350 56.171 54.840 -0.032 0.000 0.770 83 L CB -0.610 41.434 42.059 -0.025 0.000 0.914 83 L HN 0.390 nan 8.230 nan 0.000 0.439 84 E N 0.459 120.660 120.200 0.002 0.000 2.153 84 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 84 E C 2.215 178.819 176.600 0.006 0.000 0.988 84 E CA 1.161 57.574 56.400 0.022 0.000 0.811 84 E CB -0.103 29.624 29.700 0.046 0.000 0.746 84 E HN 0.499 nan 8.360 nan 0.000 0.466 85 A N 0.954 123.771 122.820 -0.006 0.000 2.067 85 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 85 A C 2.199 179.775 177.584 -0.014 0.000 1.156 85 A CA 0.975 53.007 52.037 -0.009 0.000 0.683 85 A CB -0.076 18.916 19.000 -0.014 0.000 0.808 85 A HN 0.242 nan 8.150 nan 0.000 0.455 86 A N -0.479 122.328 122.820 -0.021 0.000 2.169 86 A HA 0.488 4.808 4.320 -0.000 0.000 0.212 86 A C 1.566 179.138 177.584 -0.020 0.000 1.153 86 A CA 0.799 52.820 52.037 -0.027 0.000 0.756 86 A CB -0.483 18.490 19.000 -0.044 0.000 0.813 86 A HN 0.905 nan 8.150 nan 0.000 0.471 87 A N 0.819 123.631 122.820 -0.012 0.000 3.074 87 A HA 0.514 4.834 4.320 -0.000 0.000 0.251 87 A C 1.031 178.610 177.584 -0.007 0.000 1.695 87 A CA 0.230 52.262 52.037 -0.009 0.000 1.343 87 A CB -1.310 17.691 19.000 0.001 0.000 1.078 87 A HN 0.562 nan 8.150 nan 0.000 0.644 88 G N 0.481 109.275 108.800 -0.010 0.000 2.683 88 G HA2 0.363 4.323 3.960 -0.000 0.000 0.260 88 G HA3 0.363 4.323 3.960 -0.000 0.000 0.260 88 G C -1.092 173.803 174.900 -0.009 0.000 1.238 88 G CA -0.934 44.161 45.100 -0.008 0.000 0.934 88 G HN 0.266 nan 8.290 nan 0.000 0.534 89 P HA -0.166 nan 4.420 nan 0.000 0.217 89 P C 1.902 179.196 177.300 -0.009 0.000 1.148 89 P CA 2.118 65.213 63.100 -0.008 0.000 0.834 89 P CB 0.121 31.816 31.700 -0.007 0.000 0.783 90 A N -1.316 121.499 122.820 -0.009 0.000 1.968 90 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 90 A C 2.007 179.584 177.584 -0.012 0.000 1.169 90 A CA 1.235 53.267 52.037 -0.009 0.000 0.638 90 A CB -1.099 17.896 19.000 -0.008 0.000 0.812 90 A HN 0.183 nan 8.150 nan 0.000 0.446 91 L N -0.626 120.589 121.223 -0.014 0.000 2.766 91 L HA 0.080 4.420 4.340 -0.000 0.000 0.242 91 L C 2.092 178.952 176.870 -0.017 0.000 1.136 91 L CA 0.622 55.451 54.840 -0.017 0.000 0.933 91 L CB -0.004 42.042 42.059 -0.021 0.000 1.241 91 L HN 0.636 nan 8.230 nan 0.000 0.522 92 E N 0.206 120.397 120.200 -0.015 0.000 2.153 92 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 92 E C 0.785 177.373 176.600 -0.020 0.000 0.988 92 E CA 1.371 57.762 56.400 -0.015 0.000 0.811 92 E CB -0.087 29.605 29.700 -0.013 0.000 0.746 92 E HN 0.444 nan 8.360 nan 0.000 0.466 93 D N 0.981 121.367 120.400 -0.023 0.000 2.117 93 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 93 D C 2.108 178.387 176.300 -0.035 0.000 0.982 93 D CA 1.236 55.219 54.000 -0.029 0.000 0.828 93 D CB 0.063 40.847 40.800 -0.026 0.000 0.967 93 D HN 0.134 nan 8.370 nan 0.000 0.464 94 V N 0.890 120.786 119.914 -0.030 0.000 2.951 94 V HA -0.040 4.080 4.120 -0.000 0.000 0.255 94 V C 2.036 178.104 176.094 -0.042 0.000 1.088 94 V CA 0.667 62.947 62.300 -0.034 0.000 1.109 94 V CB -0.058 31.751 31.823 -0.023 0.000 0.724 94 V HN 0.110 nan 8.190 nan 0.000 0.471 95 L N -0.173 121.030 121.223 -0.034 0.000 2.558 95 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 95 L C 1.997 178.848 176.870 -0.032 0.000 1.128 95 L CA 0.955 55.777 54.840 -0.030 0.000 0.868 95 L CB -0.186 41.865 42.059 -0.014 0.000 1.006 95 L HN 0.384 nan 8.230 nan 0.000 0.454 96 D N 0.270 120.647 120.400 -0.038 0.000 2.084 96 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 96 D C 2.139 178.417 176.300 -0.038 0.000 0.990 96 D CA 1.615 55.597 54.000 -0.030 0.000 0.826 96 D CB 0.208 40.980 40.800 -0.047 0.000 0.971 96 D HN 0.252 nan 8.370 nan 0.000 0.453 97 Q N -0.366 119.377 119.800 -0.096 0.000 2.084 97 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 97 Q C -0.652 175.244 176.000 -0.174 0.000 0.978 97 Q CA 1.721 57.444 55.803 -0.133 0.000 0.844 97 Q CB -0.738 27.890 28.738 -0.183 0.000 0.898 97 Q HN 0.403 nan 8.270 nan 0.000 0.426 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 1.061 178.344 177.300 -0.030 0.000 1.153 98 P CA 1.164 63.999 63.100 -0.441 0.000 0.848 98 P CB -0.007 31.536 31.700 -0.261 0.000 0.787 99 L N -1.972 119.283 121.223 0.053 0.000 2.093 99 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 99 L C 2.674 179.712 176.870 0.280 0.000 1.085 99 L CA 1.422 56.364 54.840 0.170 0.000 0.755 99 L CB -1.027 41.130 42.059 0.164 0.000 0.904 99 L HN 0.084 nan 8.230 nan 0.000 0.435 100 H N -0.113 119.007 119.070 0.083 0.000 2.321 100 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 100 H C 2.160 177.561 175.328 0.122 0.000 1.087 100 H CA 2.266 58.356 56.048 0.071 0.000 1.319 100 H CB -0.052 29.695 29.762 -0.024 0.000 1.379 100 H HN 0.076 nan 8.280 nan 0.000 0.501 101 T N 1.051 115.689 114.554 0.141 0.000 2.746 101 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 101 T C 2.206 177.017 174.700 0.185 0.000 1.039 101 T CA 1.491 63.676 62.100 0.141 0.000 1.142 101 T CB -0.324 68.632 68.868 0.146 0.000 0.866 101 T HN 0.242 nan 8.240 nan 0.000 0.444 102 L N 0.029 121.376 121.223 0.205 0.000 2.046 102 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 102 L C 2.759 179.637 176.870 0.013 0.000 1.077 102 L CA 1.341 56.247 54.840 0.110 0.000 0.747 102 L CB -0.659 41.436 42.059 0.061 0.000 0.896 102 L HN 0.401 nan 8.230 nan 0.000 0.432 103 H N -1.602 117.477 119.070 0.014 0.000 2.353 103 H HA -0.216 4.340 4.556 -0.000 0.000 0.300 103 H C 2.267 177.591 175.328 -0.005 0.000 1.090 103 H CA 2.094 58.136 56.048 -0.010 0.000 1.327 103 H CB -0.026 29.717 29.762 -0.032 0.000 1.383 103 H HN 0.411 nan 8.280 nan 0.000 0.508 104 H N 0.759 119.816 119.070 -0.022 0.000 2.326 104 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 104 H C 2.368 177.686 175.328 -0.018 0.000 1.081 104 H CA 1.328 57.338 56.048 -0.064 0.000 1.334 104 H CB -0.360 29.313 29.762 -0.148 0.000 1.385 104 H HN 0.187 nan 8.280 nan 0.000 0.504 105 I N -0.274 120.271 120.570 -0.043 0.000 2.208 105 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 105 I C 2.317 178.378 176.117 -0.094 0.000 1.097 105 I CA 1.156 62.400 61.300 -0.095 0.000 1.363 105 I CB -0.276 37.712 38.000 -0.019 0.000 1.051 105 I HN 0.280 nan 8.210 nan 0.000 0.413 106 L N 0.106 121.293 121.223 -0.061 0.000 2.083 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 106 L C 2.503 179.345 176.870 -0.047 0.000 1.083 106 L CA 1.855 56.664 54.840 -0.053 0.000 0.752 106 L CB -0.510 41.508 42.059 -0.068 0.000 0.899 106 L HN 0.070 nan 8.230 nan 0.000 0.433 107 S N -0.790 114.879 115.700 -0.051 0.000 2.357 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 107 S C 1.814 176.366 174.600 -0.081 0.000 1.031 107 S CA 1.249 59.424 58.200 -0.041 0.000 0.982 107 S CB -0.248 62.946 63.200 -0.010 0.000 0.853 107 S HN 0.571 nan 8.310 nan 0.000 0.458 108 Q N 0.355 120.053 119.800 -0.171 0.000 2.096 108 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 108 Q C 2.256 178.206 176.000 -0.082 0.000 0.982 108 Q CA 1.300 57.008 55.803 -0.159 0.000 0.850 108 Q CB -0.365 28.228 28.738 -0.241 0.000 0.901 108 Q HN 0.383 nan 8.270 nan 0.000 0.422 109 L N 0.608 121.790 121.223 -0.069 0.000 2.072 109 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 109 L C 2.050 178.910 176.870 -0.017 0.000 1.079 109 L CA 1.747 56.567 54.840 -0.032 0.000 0.752 109 L CB -0.248 41.799 42.059 -0.020 0.000 0.906 109 L HN 0.114 nan 8.230 nan 0.000 0.436 110 Q N -0.591 119.199 119.800 -0.017 0.000 2.167 110 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 110 Q C 2.169 178.167 176.000 -0.003 0.000 0.970 110 Q CA 1.260 57.062 55.803 -0.003 0.000 0.855 110 Q CB -0.294 28.445 28.738 0.001 0.000 0.911 110 Q HN 0.691 nan 8.270 nan 0.000 0.438 111 A N -0.500 122.314 122.820 -0.011 0.000 2.125 111 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 111 A C 1.669 179.251 177.584 -0.003 0.000 1.156 111 A CA 0.928 52.960 52.037 -0.007 0.000 0.671 111 A CB -0.195 18.797 19.000 -0.013 0.000 0.794 111 A HN 0.471 nan 8.150 nan 0.000 0.459 112 C N -0.750 118.548 119.300 -0.004 0.000 3.243 112 C HA 0.440 4.900 4.460 -0.000 0.000 0.286 112 C C 0.535 175.529 174.990 0.006 0.000 1.373 112 C CA -0.719 58.300 59.018 0.001 0.000 1.749 112 C CB -1.108 26.631 27.740 -0.002 0.000 2.313 112 C HN 0.468 nan 8.230 nan 0.000 0.644 113 I N 2.502 123.076 120.570 0.008 0.000 2.287 113 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 113 I C 0.628 176.753 176.117 0.012 0.000 1.069 113 I CA 0.411 61.719 61.300 0.013 0.000 1.237 113 I CB 0.389 38.400 38.000 0.018 0.000 1.418 113 I HN 0.365 nan 8.210 nan 0.000 0.481 114 Q N 7.696 127.503 119.800 0.011 0.000 2.286 114 Q HA 0.482 4.822 4.340 -0.000 0.000 0.257 114 Q C -2.272 173.735 176.000 0.012 0.000 0.941 114 Q CA -1.336 54.474 55.803 0.010 0.000 0.912 114 Q CB -0.467 28.276 28.738 0.008 0.000 1.192 114 Q HN 0.486 nan 8.270 nan 0.000 0.410 123 P HA 0.591 nan 4.420 nan 0.000 0.272 123 P C -0.352 176.874 177.300 -0.124 0.000 1.223 123 P CA -0.476 62.565 63.100 -0.099 0.000 0.784 123 P CB 0.673 32.327 31.700 -0.076 0.000 0.923 124 R N -0.058 120.351 120.500 -0.153 0.000 2.854 124 R HA 0.773 5.113 4.340 -0.000 0.000 0.271 124 R C 0.228 176.464 176.300 -0.108 0.000 0.996 124 R CA -0.863 55.132 56.100 -0.174 0.000 0.961 124 R CB 1.929 31.996 30.300 -0.387 0.000 1.182 124 R HN 0.643 nan 8.270 nan 0.000 0.479 125 G N -0.265 108.483 108.800 -0.086 0.000 3.217 125 G HA2 0.224 4.184 3.960 -0.000 0.000 0.213 125 G HA3 0.224 4.184 3.960 -0.000 0.000 0.213 125 G C 0.126 174.926 174.900 -0.166 0.000 1.294 125 G CA -0.617 44.411 45.100 -0.120 0.000 0.987 125 G HN 0.442 nan 8.290 nan 0.000 0.584 126 R N -1.021 119.269 120.500 -0.351 0.000 2.120 126 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 126 R C 2.466 178.261 176.300 -0.842 0.000 1.123 126 R CA 0.962 56.633 56.100 -0.716 0.000 0.975 126 R CB -0.372 29.297 30.300 -1.051 0.000 0.866 126 R HN 0.336 nan 8.270 nan 0.000 0.446 127 L N -0.031 120.898 121.223 -0.490 0.000 2.027 127 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 127 L C 2.278 179.129 176.870 -0.032 0.000 1.074 127 L CA 2.088 56.773 54.840 -0.258 0.000 0.745 127 L CB -0.610 41.371 42.059 -0.130 0.000 0.898 127 L HN 0.166 nan 8.230 nan 0.000 0.433 128 H N -1.946 117.081 119.070 -0.071 0.000 2.353 128 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 128 H C 2.290 177.687 175.328 0.115 0.000 1.090 128 H CA 2.059 58.124 56.048 0.028 0.000 1.327 128 H CB -0.168 29.596 29.762 0.004 0.000 1.383 128 H HN 0.644 nan 8.280 nan 0.000 0.508 129 H N -0.685 118.401 119.070 0.027 0.000 2.321 129 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 129 H C 1.498 176.978 175.328 0.254 0.000 1.087 129 H CA 2.140 58.240 56.048 0.086 0.000 1.319 129 H CB -0.394 29.421 29.762 0.089 0.000 1.379 129 H HN 0.421 nan 8.280 nan 0.000 0.501 130 W N 0.651 121.983 121.300 0.054 0.000 2.381 130 W HA -0.053 4.607 4.660 -0.000 0.000 0.301 130 W C 2.362 178.929 176.519 0.080 0.000 1.205 130 W CA 0.633 58.031 57.345 0.088 0.000 1.285 130 W CB -1.095 28.517 29.460 0.252 0.000 1.133 130 W HN 0.262 nan 8.180 nan 0.000 0.521 131 L N -0.887 120.512 121.223 0.293 0.000 2.131 131 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 131 L C 2.669 179.561 176.870 0.037 0.000 1.092 131 L CA 1.606 56.544 54.840 0.163 0.000 0.759 131 L CB -1.095 41.026 42.059 0.105 0.000 0.903 131 L HN 0.131 nan 8.230 nan 0.000 0.435 132 H N 0.685 119.682 119.070 -0.122 0.000 2.357 132 H HA -0.185 4.371 4.556 -0.000 0.000 0.301 132 H C 2.444 177.701 175.328 -0.118 0.000 1.082 132 H CA 1.815 57.766 56.048 -0.161 0.000 1.342 132 H CB 0.311 29.928 29.762 -0.242 0.000 1.389 132 H HN 0.141 nan 8.280 nan 0.000 0.511 133 R N 0.230 120.643 120.500 -0.145 0.000 2.096 133 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 133 R C 2.370 178.531 176.300 -0.233 0.000 1.127 133 R CA 1.130 57.113 56.100 -0.195 0.000 0.968 133 R CB -0.359 29.852 30.300 -0.148 0.000 0.861 133 R HN 0.215 nan 8.270 nan 0.000 0.440 134 L N 0.874 121.988 121.223 -0.180 0.000 2.093 134 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 134 L C 2.542 179.284 176.870 -0.213 0.000 1.085 134 L CA 1.889 56.583 54.840 -0.243 0.000 0.755 134 L CB -0.852 41.114 42.059 -0.154 0.000 0.904 134 L HN 0.397 nan 8.230 nan 0.000 0.435 135 Q N -0.692 118.994 119.800 -0.190 0.000 2.230 135 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 135 Q C 1.531 177.403 176.000 -0.213 0.000 0.963 135 Q CA 1.079 56.779 55.803 -0.171 0.000 0.866 135 Q CB 0.192 28.843 28.738 -0.145 0.000 0.931 135 Q HN 0.430 nan 8.270 nan 0.000 0.452 136 E N 0.269 120.290 120.200 -0.298 0.000 2.250 136 E HA 0.011 4.360 4.350 -0.000 0.000 0.192 136 E C 1.836 178.329 176.600 -0.179 0.000 0.986 136 E CA 0.748 56.993 56.400 -0.259 0.000 0.849 136 E CB -0.044 29.457 29.700 -0.332 0.000 0.797 136 E HN 0.453 nan 8.360 nan 0.000 0.482 137 A N 2.367 125.069 122.820 -0.196 0.000 1.873 137 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 137 A C -0.326 177.183 177.584 -0.125 0.000 1.193 137 A CA 1.588 53.523 52.037 -0.170 0.000 0.629 137 A CB -1.650 17.206 19.000 -0.241 0.000 0.826 137 A HN 0.158 nan 8.150 nan 0.000 0.447 138 P HA -0.108 nan 4.420 nan 0.000 0.225 138 P C 0.902 178.164 177.300 -0.064 0.000 1.148 138 P CA 1.391 64.440 63.100 -0.085 0.000 0.779 138 P CB -0.028 31.623 31.700 -0.081 0.000 0.780 139 K N -0.511 119.847 120.400 -0.070 0.000 2.211 139 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 139 K C 1.703 178.278 176.600 -0.041 0.000 1.052 139 K CA 0.936 57.193 56.287 -0.050 0.000 0.973 139 K CB 0.046 32.515 32.500 -0.053 0.000 0.766 139 K HN 0.103 nan 8.250 nan 0.000 0.466 140 K N 0.196 120.567 120.400 -0.049 0.000 2.354 140 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 140 K C 0.162 176.747 176.600 -0.025 0.000 1.045 140 K CA 0.351 56.618 56.287 -0.033 0.000 1.026 140 K CB 0.603 33.082 32.500 -0.036 0.000 0.866 140 K HN -0.013 nan 8.250 nan 0.000 0.530 141 E N 1.016 121.198 120.200 -0.031 0.000 2.235 141 E HA 0.172 4.522 4.350 -0.000 0.000 0.265 141 E C -0.340 176.258 176.600 -0.003 0.000 0.940 141 E CA -0.411 55.981 56.400 -0.014 0.000 0.819 141 E CB 1.782 31.469 29.700 -0.022 0.000 1.206 141 E HN 0.059 nan 8.360 nan 0.000 0.409 142 S N -0.250 115.461 115.700 0.018 0.000 2.608 142 S HA 0.303 4.773 4.470 -0.000 0.000 0.261 142 S C 1.113 175.729 174.600 0.026 0.000 1.314 142 S CA -0.013 58.203 58.200 0.026 0.000 0.992 142 S CB 1.128 64.356 63.200 0.046 0.000 0.935 142 S HN 0.588 nan 8.310 nan 0.000 0.564 143 A N 1.350 124.183 122.820 0.022 0.000 1.930 143 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 143 A C 2.189 179.788 177.584 0.024 0.000 1.175 143 A CA 1.465 53.508 52.037 0.010 0.000 0.627 143 A CB -1.768 17.234 19.000 0.005 0.000 0.815 143 A HN 1.123 nan 8.150 nan 0.000 0.443 144 G N -0.913 107.927 108.800 0.068 0.000 2.422 144 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 144 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 144 G C 1.795 176.796 174.900 0.169 0.000 1.146 144 G CA 1.319 46.493 45.100 0.123 0.000 0.769 144 G HN 0.642 nan 8.290 nan 0.000 0.547 145 c N 0.348 119.060 118.600 0.186 0.000 2.453 145 c HA 0.112 4.682 4.570 -0.000 0.000 0.277 145 c C 2.947 177.088 174.090 0.084 0.000 1.262 145 c CA 1.000 57.459 56.329 0.215 0.000 1.718 145 c CB -1.148 41.447 42.510 0.142 0.000 2.031 145 c HN 0.392 nan 8.230 nan 0.000 0.480 146 L N 0.646 121.878 121.223 0.015 0.000 2.083 146 L HA -0.111 4.228 4.340 -0.000 0.000 0.209 146 L C 2.735 179.565 176.870 -0.068 0.000 1.083 146 L CA 1.996 56.810 54.840 -0.042 0.000 0.752 146 L CB -0.826 41.199 42.059 -0.058 0.000 0.899 146 L HN 0.438 nan 8.230 nan 0.000 0.433 147 E N 0.285 120.433 120.200 -0.088 0.000 2.072 147 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 147 E C 2.362 178.781 176.600 -0.301 0.000 0.985 147 E CA 1.125 57.427 56.400 -0.162 0.000 0.801 147 E CB -0.195 29.413 29.700 -0.152 0.000 0.750 147 E HN 0.485 nan 8.360 nan 0.000 0.452 148 A N 0.832 123.427 122.820 -0.375 0.000 1.933 148 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 148 A C 2.305 179.653 177.584 -0.393 0.000 1.175 148 A CA 1.690 53.308 52.037 -0.698 0.000 0.628 148 A CB -0.366 18.002 19.000 -1.054 0.000 0.814 148 A HN 0.123 nan 8.150 nan 0.000 0.444 149 S N -0.526 115.118 115.700 -0.092 0.000 2.371 149 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 149 S C 2.005 176.677 174.600 0.120 0.000 1.029 149 S CA 1.431 59.697 58.200 0.110 0.000 0.978 149 S CB -0.566 62.714 63.200 0.134 0.000 0.833 149 S HN 0.882 nan 8.310 nan 0.000 0.466 150 V N 0.089 120.025 119.914 0.036 0.000 2.719 150 V HA -0.043 4.077 4.120 -0.000 0.000 0.252 150 V C 1.940 177.922 176.094 -0.188 0.000 1.065 150 V CA 1.804 64.114 62.300 0.016 0.000 1.086 150 V CB -1.553 30.270 31.823 0.000 0.000 0.700 150 V HN 0.329 nan 8.190 nan 0.000 0.467 151 T N 1.081 115.453 114.554 -0.304 0.000 2.746 151 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 151 T C 1.471 175.949 174.700 -0.370 0.000 1.039 151 T CA 2.257 64.104 62.100 -0.422 0.000 1.142 151 T CB -0.436 68.018 68.868 -0.690 0.000 0.866 151 T HN 0.558 nan 8.240 nan 0.000 0.444 152 F N 1.239 121.094 119.950 -0.157 0.000 2.615 152 F HA 0.233 4.760 4.527 -0.000 0.000 0.297 152 F C 2.089 177.790 175.800 -0.165 0.000 1.124 152 F CA -0.132 57.792 58.000 -0.128 0.000 1.451 152 F CB -0.632 38.297 39.000 -0.118 0.000 1.103 152 F HN 0.127 nan 8.300 nan 0.000 0.569 153 N N 0.310 118.930 118.700 -0.133 0.000 2.463 153 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 153 N C 1.772 177.058 175.510 -0.372 0.000 1.078 153 N CA 0.278 53.092 53.050 -0.392 0.000 0.902 153 N CB -0.048 37.871 38.487 -0.947 0.000 0.970 153 N HN 0.144 nan 8.380 nan 0.000 0.451 154 L N -0.338 120.693 121.223 -0.320 0.000 1.989 154 L HA -0.016 4.323 4.340 -0.000 0.000 0.211 154 L C 1.381 177.935 176.870 -0.527 0.000 1.071 154 L CA 1.791 56.356 54.840 -0.457 0.000 0.749 154 L CB -0.828 40.926 42.059 -0.508 0.000 0.890 154 L HN 0.124 nan 8.230 nan 0.000 0.431 155 F N -0.552 119.277 119.950 -0.202 0.000 2.325 155 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 155 F C 2.693 178.397 175.800 -0.160 0.000 1.090 155 F CA 1.212 59.104 58.000 -0.181 0.000 1.392 155 F CB -0.395 38.539 39.000 -0.109 0.000 1.053 155 F HN 0.073 nan 8.300 nan 0.000 0.521 156 R N 0.515 121.005 120.500 -0.017 0.000 2.090 156 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 156 R C 2.288 178.533 176.300 -0.092 0.000 1.110 156 R CA 0.923 56.999 56.100 -0.040 0.000 0.973 156 R CB -0.462 29.803 30.300 -0.058 0.000 0.869 156 R HN 0.363 nan 8.270 nan 0.000 0.440 157 L N 0.823 121.928 121.223 -0.196 0.000 1.989 157 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 157 L C 2.020 178.785 176.870 -0.176 0.000 1.071 157 L CA 1.536 56.259 54.840 -0.196 0.000 0.749 157 L CB -0.183 41.691 42.059 -0.307 0.000 0.890 157 L HN 0.291 nan 8.230 nan 0.000 0.431 158 L N -0.914 120.155 121.223 -0.257 0.000 2.156 158 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 158 L C 2.428 179.222 176.870 -0.127 0.000 1.095 158 L CA 1.632 56.322 54.840 -0.251 0.000 0.770 158 L CB -0.666 41.136 42.059 -0.428 0.000 0.914 158 L HN 0.524 nan 8.230 nan 0.000 0.439 159 T N -4.329 110.176 114.554 -0.082 0.000 3.026 159 T HA 0.009 4.359 4.350 -0.000 0.000 0.245 159 T C 1.936 176.554 174.700 -0.136 0.000 1.004 159 T CA -0.195 61.868 62.100 -0.062 0.000 1.069 159 T CB 0.176 69.043 68.868 -0.001 0.000 1.005 159 T HN 0.102 nan 8.240 nan 0.000 0.472 160 R N 0.861 121.286 120.500 -0.125 0.000 2.074 160 R HA 0.073 4.412 4.340 -0.000 0.000 0.218 160 R C 1.467 177.621 176.300 -0.244 0.000 1.137 160 R CA 1.134 57.109 56.100 -0.208 0.000 0.998 160 R CB 0.015 30.311 30.300 -0.007 0.000 0.895 160 R HN 0.203 nan 8.270 nan 0.000 0.442 161 D N 0.982 121.359 120.400 -0.038 0.000 2.123 161 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 161 D C 1.768 178.063 176.300 -0.007 0.000 0.976 161 D CA 0.648 54.694 54.000 0.078 0.000 0.831 161 D CB -0.119 40.787 40.800 0.175 0.000 0.974 161 D HN 0.123 nan 8.370 nan 0.000 0.469 162 L N 0.811 121.995 121.223 -0.063 0.000 2.141 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 162 L C 1.959 178.776 176.870 -0.087 0.000 1.094 162 L CA 1.654 56.459 54.840 -0.057 0.000 0.763 162 L CB -0.291 41.724 42.059 -0.073 0.000 0.908 162 L HN -0.194 nan 8.230 nan 0.000 0.437 163 K N -1.735 118.549 120.400 -0.193 0.000 2.057 163 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 163 K C 2.000 178.475 176.600 -0.209 0.000 1.050 163 K CA 1.605 57.743 56.287 -0.247 0.000 0.935 163 K CB -0.316 31.932 32.500 -0.420 0.000 0.715 163 K HN 0.273 nan 8.250 nan 0.000 0.439 164 Y N -0.225 120.086 120.300 0.018 0.000 2.181 164 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 164 Y C 2.224 178.132 175.900 0.013 0.000 1.146 164 Y CA 0.675 58.784 58.100 0.015 0.000 1.164 164 Y CB -0.894 37.575 38.460 0.015 0.000 0.982 164 Y HN -0.178 nan 8.280 nan 0.000 0.515 165 V N 0.015 120.011 119.914 0.137 0.000 2.287 165 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 165 V C 2.471 178.599 176.094 0.056 0.000 1.053 165 V CA 1.887 64.239 62.300 0.087 0.000 1.027 165 V CB -1.314 30.548 31.823 0.065 0.000 0.646 165 V HN 0.463 nan 8.190 nan 0.000 0.447 166 A N -0.637 122.201 122.820 0.030 0.000 2.178 166 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 166 A C 1.823 179.425 177.584 0.030 0.000 1.157 166 A CA 1.666 53.714 52.037 0.018 0.000 0.689 166 A CB -0.479 18.521 19.000 -0.001 0.000 0.787 166 A HN 0.592 nan 8.150 nan 0.000 0.465 167 D N 0.417 120.850 120.400 0.054 0.000 2.085 167 D HA -0.006 4.634 4.640 -0.000 0.000 0.199 167 D C 1.428 177.756 176.300 0.047 0.000 0.981 167 D CA 1.583 55.619 54.000 0.061 0.000 0.834 167 D CB -0.619 40.242 40.800 0.101 0.000 0.992 167 D HN 0.343 nan 8.370 nan 0.000 0.457 168 G N 1.566 110.396 108.800 0.050 0.000 2.807 168 G HA2 0.085 4.045 3.960 -0.000 0.000 0.316 168 G HA3 0.085 4.045 3.960 -0.000 0.000 0.316 168 G C 0.918 175.835 174.900 0.029 0.000 0.900 168 G CA -0.478 44.643 45.100 0.034 0.000 1.499 168 G HN 0.126 nan 8.290 nan 0.000 0.484 169 N N 2.295 121.009 118.700 0.023 0.000 2.220 169 N HA 0.074 4.814 4.740 -0.000 0.000 0.182 169 N C 1.570 177.089 175.510 0.013 0.000 1.023 169 N CA 0.949 54.009 53.050 0.017 0.000 0.856 169 N CB -1.045 37.451 38.487 0.014 0.000 0.997 169 N HN 1.338 nan 8.380 nan 0.000 0.429 170 L N 0.000 121.230 121.223 0.012 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.846 54.840 0.010 0.000 0.813 170 L CB 0.000 42.065 42.059 0.010 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502