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 3lme_1_I DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAP 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.632 174.600 0.053 0.000 1.055 28 S CA 0.000 58.224 58.200 0.040 0.000 1.107 28 S CB 0.000 63.218 63.200 0.029 0.000 0.593 29 L N 0.726 121.979 121.223 0.051 0.000 2.375 29 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 29 L C -0.280 176.625 176.870 0.058 0.000 1.107 29 L CA 0.067 54.947 54.840 0.067 0.000 0.806 29 L CB 0.176 42.271 42.059 0.060 0.000 1.146 29 L HN 0.604 nan 8.230 nan 0.000 0.447 30 K N 3.618 124.060 120.400 0.070 0.000 2.425 30 K HA 0.482 4.802 4.320 -0.000 0.000 0.259 30 K C -0.841 175.798 176.600 0.065 0.000 0.978 30 K CA -0.690 55.630 56.287 0.056 0.000 0.883 30 K CB 0.795 33.324 32.500 0.048 0.000 1.110 30 K HN 0.661 nan 8.250 nan 0.000 0.436 31 I N 5.564 126.166 120.570 0.054 0.000 2.683 31 I HA -0.032 4.138 4.170 -0.000 0.000 0.286 31 I C 0.719 176.868 176.117 0.054 0.000 1.175 31 I CA 0.182 61.518 61.300 0.060 0.000 1.429 31 I CB 0.119 38.146 38.000 0.045 0.000 1.371 31 I HN 0.605 nan 8.210 nan 0.000 0.569 32 I N 5.578 126.187 120.570 0.065 0.000 2.587 32 I HA 0.068 4.237 4.170 -0.000 0.000 0.284 32 I C 0.890 177.030 176.117 0.038 0.000 1.134 32 I CA -0.004 61.325 61.300 0.049 0.000 1.410 32 I CB 0.464 38.495 38.000 0.053 0.000 1.392 32 I HN 0.642 nan 8.210 nan 0.000 0.545 33 A N 8.844 131.677 122.820 0.022 0.000 2.409 33 A HA 0.513 4.833 4.320 -0.000 0.000 0.262 33 A C -2.117 175.474 177.584 0.011 0.000 1.113 33 A CA -1.319 50.725 52.037 0.011 0.000 0.790 33 A CB -0.368 18.634 19.000 0.004 0.000 1.046 33 A HN 0.470 nan 8.150 nan 0.000 0.496 34 P HA 0.202 nan 4.420 nan 0.000 0.267 34 P C 0.070 177.373 177.300 0.005 0.000 1.201 34 P CA 0.423 63.529 63.100 0.009 0.000 0.775 34 P CB 0.539 32.237 31.700 -0.005 0.000 0.854 35 T N -0.099 114.460 114.554 0.009 0.000 2.865 35 T HA 0.187 4.537 4.350 -0.000 0.000 0.294 35 T C 0.387 175.091 174.700 0.006 0.000 1.119 35 T CA -0.353 61.749 62.100 0.004 0.000 1.007 35 T CB 0.918 69.787 68.868 0.001 0.000 1.225 35 T HN 0.347 nan 8.240 nan 0.000 0.515 36 D N 0.146 120.547 120.400 0.002 0.000 2.310 36 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 36 D C 1.137 177.440 176.300 0.005 0.000 0.965 36 D CA 0.991 54.993 54.000 0.003 0.000 0.879 36 D CB 0.142 40.942 40.800 -0.000 0.000 0.921 36 D HN 0.337 nan 8.370 nan 0.000 0.510 37 K N -0.846 119.557 120.400 0.004 0.000 2.355 37 K HA 0.188 4.508 4.320 -0.000 0.000 0.198 37 K C 0.306 176.914 176.600 0.014 0.000 1.039 37 K CA 0.099 56.389 56.287 0.005 0.000 1.075 37 K CB 0.898 33.396 32.500 -0.004 0.000 0.870 37 K HN -0.016 nan 8.250 nan 0.000 0.540 38 T N 0.642 115.207 114.554 0.019 0.000 2.910 38 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 38 T C 0.069 174.799 174.700 0.050 0.000 0.989 38 T CA -0.647 61.472 62.100 0.032 0.000 0.968 38 T CB 1.141 70.026 68.868 0.028 0.000 1.135 38 T HN -0.140 nan 8.240 nan 0.000 0.562 39 I N 1.176 121.791 120.570 0.076 0.000 3.156 39 I HA 0.262 4.432 4.170 -0.000 0.000 0.306 39 I C 0.540 176.713 176.117 0.094 0.000 1.048 39 I CA 0.095 61.460 61.300 0.108 0.000 1.207 39 I CB 1.455 39.554 38.000 0.165 0.000 1.456 39 I HN 0.529 nan 8.210 nan 0.000 0.616 40 T N 4.842 119.453 114.554 0.095 0.000 2.864 40 T HA 0.374 4.724 4.350 -0.000 0.000 0.299 40 T C -2.374 172.292 174.700 -0.058 0.000 1.011 40 T CA -0.994 61.118 62.100 0.020 0.000 0.975 40 T CB 1.460 70.328 68.868 -0.000 0.000 0.962 40 T HN 0.272 nan 8.240 nan 0.000 0.448 41 P HA 0.218 nan 4.420 nan 0.000 0.267 41 P C -0.001 176.869 177.300 -0.717 0.000 1.205 41 P CA -0.305 62.276 63.100 -0.864 0.000 0.765 41 P CB 0.475 31.730 31.700 -0.742 0.000 0.828 42 S N 1.381 116.592 115.700 -0.816 0.000 2.751 42 S HA 0.651 5.121 4.470 -0.000 0.000 0.247 42 S C 0.366 174.810 174.600 -0.260 0.000 1.103 42 S CA -0.086 57.923 58.200 -0.319 0.000 1.090 42 S CB -0.193 62.981 63.200 -0.044 0.000 0.928 42 S HN 0.678 nan 8.310 nan 0.000 0.502 43 G N 1.041 109.523 108.800 -0.530 0.000 2.348 43 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 43 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 43 G C -0.540 174.135 174.900 -0.375 0.000 1.258 43 G CA -0.039 44.905 45.100 -0.260 0.000 0.868 43 G HN 0.551 nan 8.290 nan 0.000 0.488 44 T N -0.355 114.189 114.554 -0.017 0.000 4.309 44 T HA 0.504 4.854 4.350 -0.000 0.000 0.242 44 T C -0.107 174.710 174.700 0.195 0.000 1.142 44 T CA 0.017 62.143 62.100 0.043 0.000 1.042 44 T CB -1.142 67.786 68.868 0.100 0.000 1.366 44 T HN 1.109 nan 8.240 nan 0.000 0.942 45 W N -0.248 121.059 121.300 0.012 0.000 3.059 45 W HA 0.594 5.254 4.660 -0.000 0.000 0.329 45 W C -1.143 175.388 176.519 0.020 0.000 1.246 45 W CA -1.075 56.279 57.345 0.016 0.000 1.190 45 W CB 0.593 30.066 29.460 0.021 0.000 1.423 45 W HN 0.340 nan 8.180 nan 0.000 0.571 46 S N 0.345 116.249 115.700 0.341 0.000 2.689 46 S HA 0.567 5.037 4.470 -0.000 0.000 0.306 46 S C 0.844 175.682 174.600 0.397 0.000 1.104 46 S CA -0.397 57.945 58.200 0.237 0.000 0.973 46 S CB 1.974 65.245 63.200 0.119 0.000 1.121 46 S HN 0.813 nan 8.310 nan 0.000 0.523 47 I N -1.388 119.353 120.570 0.286 0.000 2.500 47 I HA 0.462 4.632 4.170 -0.000 0.000 0.252 47 I C 0.831 177.067 176.117 0.198 0.000 1.142 47 I CA 0.681 62.149 61.300 0.280 0.000 1.451 47 I CB -0.644 37.478 38.000 0.204 0.000 1.093 47 I HN 0.834 nan 8.210 nan 0.000 0.430 48 G N 0.359 109.261 108.800 0.171 0.000 2.488 48 G HA2 0.694 4.654 3.960 -0.000 0.000 0.301 48 G HA3 0.694 4.654 3.960 -0.000 0.000 0.301 48 G C -2.120 172.879 174.900 0.164 0.000 1.339 48 G CA -0.222 44.982 45.100 0.174 0.000 0.803 48 G HN 0.542 nan 8.290 nan 0.000 0.482 49 A N -0.377 122.570 122.820 0.211 0.000 2.547 49 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 49 A C -0.594 177.145 177.584 0.258 0.000 1.056 49 A CA -0.598 51.557 52.037 0.197 0.000 0.688 49 A CB 1.924 21.025 19.000 0.168 0.000 1.282 49 A HN 1.131 nan 8.150 nan 0.000 0.400 50 R N 1.302 121.913 120.500 0.185 0.000 2.297 50 R HA 0.719 5.059 4.340 -0.000 0.000 0.308 50 R C -0.486 175.946 176.300 0.220 0.000 1.029 50 R CA 0.464 56.677 56.100 0.189 0.000 0.929 50 R CB 1.179 31.541 30.300 0.103 0.000 1.046 50 R HN 1.339 nan 8.270 nan 0.000 0.461 51 A N 3.994 126.995 122.820 0.302 0.000 2.499 51 A HA 0.573 4.893 4.320 -0.000 0.000 0.280 51 A C 0.534 178.303 177.584 0.309 0.000 1.135 51 A CA -0.161 52.053 52.037 0.294 0.000 0.744 51 A CB 0.851 20.070 19.000 0.365 0.000 1.213 51 A HN 1.089 nan 8.150 nan 0.000 0.434 52 G N 2.150 111.072 108.800 0.202 0.000 2.690 52 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.334 52 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.334 52 G C 0.590 175.569 174.900 0.132 0.000 1.250 52 G CA 1.024 46.228 45.100 0.173 0.000 0.994 52 G HN 0.661 nan 8.290 nan 0.000 0.549 53 D N 0.629 121.115 120.400 0.144 0.000 2.340 53 D HA 0.255 4.895 4.640 -0.000 0.000 0.220 53 D C 0.618 176.750 176.300 -0.279 0.000 1.039 53 D CA 0.402 54.314 54.000 -0.147 0.000 0.866 53 D CB 0.124 40.744 40.800 -0.299 0.000 0.913 53 D HN 0.182 nan 8.370 nan 0.000 0.523 54 F N 0.128 120.136 119.950 0.097 0.000 2.483 54 F HA 0.384 4.911 4.527 -0.000 0.000 0.329 54 F C 0.364 176.159 175.800 -0.008 0.000 1.064 54 F CA -0.959 57.055 58.000 0.024 0.000 0.986 54 F CB 1.758 40.724 39.000 -0.058 0.000 1.218 54 F HN -0.428 nan 8.300 nan 0.000 0.484 55 V N 2.755 122.711 119.914 0.071 0.000 2.483 55 V HA 0.369 4.488 4.120 -0.000 0.000 0.297 55 V C -1.018 175.097 176.094 0.034 0.000 1.027 55 V CA -0.909 61.459 62.300 0.114 0.000 0.855 55 V CB 1.449 33.319 31.823 0.078 0.000 0.995 55 V HN 0.474 nan 8.190 nan 0.000 0.424 56 F N 5.294 125.389 119.950 0.242 0.000 2.411 56 F HA 0.600 5.127 4.527 -0.000 0.000 0.352 56 F C 0.069 175.983 175.800 0.190 0.000 1.123 56 F CA -0.759 57.373 58.000 0.219 0.000 1.044 56 F CB 1.404 40.491 39.000 0.146 0.000 1.135 56 F HN 0.190 nan 8.300 nan 0.000 0.461 57 I N 2.730 123.514 120.570 0.358 0.000 2.392 57 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 57 I C 0.837 177.068 176.117 0.190 0.000 0.985 57 I CA -0.585 60.865 61.300 0.251 0.000 1.221 57 I CB 0.864 39.012 38.000 0.247 0.000 1.366 57 I HN 0.626 nan 8.210 nan 0.000 0.467 58 G N 3.569 112.449 108.800 0.135 0.000 2.611 58 G HA2 0.392 4.352 3.960 -0.000 0.000 0.273 58 G HA3 0.392 4.352 3.960 -0.000 0.000 0.273 58 G C 0.345 175.225 174.900 -0.032 0.000 1.305 58 G CA -0.513 44.620 45.100 0.055 0.000 1.010 58 G HN 0.819 nan 8.290 nan 0.000 0.509 59 G N -0.114 108.604 108.800 -0.138 0.000 2.298 59 G HA2 0.385 4.345 3.960 -0.000 0.000 0.263 59 G HA3 0.385 4.345 3.960 -0.000 0.000 0.263 59 G C 0.180 174.875 174.900 -0.342 0.000 1.229 59 G CA -0.266 44.693 45.100 -0.235 0.000 0.976 59 G HN 0.257 nan 8.290 nan 0.000 0.459 60 M N 2.132 121.560 119.600 -0.286 0.000 2.318 60 M HA 0.387 4.867 4.480 -0.000 0.000 0.347 60 M C -0.083 175.983 176.300 -0.391 0.000 1.175 60 M CA -0.658 54.491 55.300 -0.253 0.000 1.075 60 M CB 1.598 34.136 32.600 -0.103 0.000 1.614 60 M HN 0.598 nan 8.290 nan 0.000 0.456 61 H N -0.530 118.511 119.070 -0.048 0.000 2.754 61 H HA 0.557 5.113 4.556 -0.000 0.000 0.352 61 H C 0.855 176.181 175.328 -0.004 0.000 1.213 61 H CA -0.611 55.416 56.048 -0.035 0.000 1.244 61 H CB 0.935 30.672 29.762 -0.042 0.000 1.843 61 H HN 0.865 nan 8.280 nan 0.000 0.587 62 G N 0.871 109.755 108.800 0.141 0.000 3.541 62 G HA2 0.172 4.132 3.960 -0.000 0.000 0.253 62 G HA3 0.172 4.132 3.960 -0.000 0.000 0.253 62 G C -0.129 174.820 174.900 0.082 0.000 1.017 62 G CA -0.217 44.940 45.100 0.094 0.000 1.832 62 G HN 0.623 nan 8.290 nan 0.000 0.649 63 T N -2.278 112.333 114.554 0.094 0.000 2.934 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 63 T C -0.365 174.375 174.700 0.068 0.000 1.005 63 T CA -0.851 61.293 62.100 0.073 0.000 1.041 63 T CB 2.305 71.221 68.868 0.080 0.000 1.042 63 T HN 0.097 nan 8.240 nan 0.000 0.505 64 D N -0.215 120.218 120.400 0.055 0.000 2.348 64 D HA 0.169 4.809 4.640 -0.000 0.000 0.253 64 D C 1.677 178.011 176.300 0.056 0.000 1.161 64 D CA -0.796 53.233 54.000 0.050 0.000 0.876 64 D CB 0.976 41.798 40.800 0.038 0.000 1.160 64 D HN 0.645 nan 8.370 nan 0.000 0.459 65 R N 2.134 122.667 120.500 0.055 0.000 2.211 65 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 65 R C 1.164 177.493 176.300 0.048 0.000 1.144 65 R CA 1.017 57.152 56.100 0.058 0.000 0.992 65 R CB -0.555 29.774 30.300 0.049 0.000 0.869 65 R HN 0.327 nan 8.270 nan 0.000 0.462 66 V N 1.032 120.968 119.914 0.037 0.000 2.436 66 V HA -0.140 3.980 4.120 -0.000 0.000 0.240 66 V C 2.603 178.714 176.094 0.029 0.000 1.040 66 V CA 1.934 64.251 62.300 0.029 0.000 1.052 66 V CB 0.155 31.990 31.823 0.021 0.000 0.707 66 V HN 0.624 nan 8.190 nan 0.000 0.469 67 T N -2.133 112.439 114.554 0.029 0.000 2.896 67 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 67 T C 1.653 176.374 174.700 0.034 0.000 1.050 67 T CA 1.390 63.506 62.100 0.027 0.000 1.140 67 T CB 0.086 68.968 68.868 0.023 0.000 0.877 67 T HN 1.117 nan 8.240 nan 0.000 0.457 68 G N 1.690 110.517 108.800 0.045 0.000 2.157 68 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 68 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 68 G C -0.022 174.901 174.900 0.039 0.000 0.979 68 G CA 0.074 45.208 45.100 0.057 0.000 0.650 68 G HN 0.698 nan 8.290 nan 0.000 0.529 69 K N 0.416 120.834 120.400 0.030 0.000 2.118 69 K HA 0.559 4.879 4.320 -0.000 0.000 0.264 69 K C 0.840 177.453 176.600 0.021 0.000 1.000 69 K CA -0.665 55.633 56.287 0.019 0.000 0.929 69 K CB 0.763 33.273 32.500 0.016 0.000 1.021 69 K HN 0.293 nan 8.250 nan 0.000 0.463 70 M N 2.391 121.998 119.600 0.011 0.000 2.251 70 M HA 0.053 4.533 4.480 -0.000 0.000 0.346 70 M C 0.001 176.314 176.300 0.021 0.000 1.499 70 M CA -0.444 54.865 55.300 0.014 0.000 1.128 70 M CB 0.358 32.958 32.600 -0.002 0.000 1.809 70 M HN 0.188 nan 8.290 nan 0.000 0.464 71 V N 2.756 122.688 119.914 0.030 0.000 3.061 71 V HA -0.112 4.008 4.120 -0.000 0.000 0.306 71 V C 0.718 176.829 176.094 0.028 0.000 1.118 71 V CA 0.274 62.592 62.300 0.031 0.000 1.231 71 V CB -0.034 31.812 31.823 0.038 0.000 0.956 71 V HN 0.708 nan 8.190 nan 0.000 0.499 72 D N 2.156 122.573 120.400 0.028 0.000 2.345 72 D HA 0.456 5.095 4.640 -0.000 0.000 0.247 72 D C 0.524 176.846 176.300 0.036 0.000 1.108 72 D CA 1.428 55.446 54.000 0.029 0.000 0.894 72 D CB 1.418 42.234 40.800 0.026 0.000 1.203 72 D HN 1.085 nan 8.370 nan 0.000 0.430 73 G N 3.362 112.186 108.800 0.041 0.000 3.137 73 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.686 73 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.686 73 G C 0.684 175.622 174.900 0.063 0.000 0.988 73 G CA -0.362 44.770 45.100 0.054 0.000 0.789 73 G HN 0.483 nan 8.290 nan 0.000 0.544 74 D N 0.626 121.082 120.400 0.093 0.000 2.653 74 D HA -0.244 4.395 4.640 -0.000 0.000 0.199 74 D C 1.918 178.273 176.300 0.092 0.000 1.042 74 D CA 2.028 56.101 54.000 0.121 0.000 0.876 74 D CB -0.127 40.802 40.800 0.214 0.000 1.010 74 D HN 0.845 nan 8.370 nan 0.000 0.473 75 E N 0.190 120.444 120.200 0.089 0.000 2.152 75 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 75 E C 1.959 178.598 176.600 0.065 0.000 0.983 75 E CA 0.876 57.322 56.400 0.077 0.000 0.818 75 E CB -0.012 29.725 29.700 0.063 0.000 0.758 75 E HN 0.255 nan 8.360 nan 0.000 0.467 76 A N 1.484 124.339 122.820 0.057 0.000 1.873 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 76 A C 2.216 179.837 177.584 0.063 0.000 1.186 76 A CA 1.344 53.413 52.037 0.053 0.000 0.616 76 A CB -0.482 18.544 19.000 0.044 0.000 0.823 76 A HN 0.178 nan 8.150 nan 0.000 0.442 77 R N -0.755 119.779 120.500 0.057 0.000 2.073 77 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 77 R C 1.862 178.212 176.300 0.083 0.000 1.134 77 R CA 1.837 57.970 56.100 0.054 0.000 0.952 77 R CB -0.402 29.911 30.300 0.023 0.000 0.850 77 R HN 0.447 nan 8.270 nan 0.000 0.433 78 I N 0.536 121.163 120.570 0.095 0.000 2.361 78 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 78 I C 2.491 178.770 176.117 0.270 0.000 1.133 78 I CA 1.077 62.482 61.300 0.175 0.000 1.413 78 I CB -0.234 37.868 38.000 0.170 0.000 1.073 78 I HN 0.080 nan 8.210 nan 0.000 0.424 79 R N 0.532 121.133 120.500 0.167 0.000 2.092 79 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 79 R C 2.292 178.699 176.300 0.177 0.000 1.119 79 R CA 1.321 57.511 56.100 0.149 0.000 0.970 79 R CB -0.308 30.034 30.300 0.069 0.000 0.864 79 R HN 0.036 nan 8.270 nan 0.000 0.440 80 R N 0.361 120.943 120.500 0.136 0.000 2.062 80 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 80 R C 2.173 178.551 176.300 0.130 0.000 1.136 80 R CA 2.100 58.267 56.100 0.112 0.000 0.948 80 R CB -0.843 29.507 30.300 0.083 0.000 0.845 80 R HN 0.385 nan 8.270 nan 0.000 0.430 81 M N -0.741 118.937 119.600 0.130 0.000 2.204 81 M HA -0.301 4.178 4.480 -0.000 0.000 0.255 81 M C 1.766 178.113 176.300 0.079 0.000 1.073 81 M CA 2.268 57.616 55.300 0.080 0.000 1.084 81 M CB -0.371 32.260 32.600 0.052 0.000 1.289 81 M HN 0.201 nan 8.290 nan 0.000 0.419 82 F N 0.406 120.405 119.950 0.081 0.000 2.186 82 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 82 F C 2.153 177.997 175.800 0.073 0.000 1.090 82 F CA 1.452 59.518 58.000 0.110 0.000 1.307 82 F CB -0.449 38.630 39.000 0.132 0.000 1.019 82 F HN 0.260 nan 8.300 nan 0.000 0.489 83 D N 0.016 120.553 120.400 0.228 0.000 2.117 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 83 D C 1.790 178.142 176.300 0.086 0.000 0.987 83 D CA 1.259 55.331 54.000 0.120 0.000 0.829 83 D CB -0.653 40.197 40.800 0.084 0.000 0.961 83 D HN 0.368 nan 8.370 nan 0.000 0.460 84 N N 0.208 118.959 118.700 0.085 0.000 2.043 84 N HA -0.159 4.580 4.740 -0.000 0.000 0.193 84 N C 1.944 177.487 175.510 0.055 0.000 1.037 84 N CA 0.924 54.013 53.050 0.064 0.000 0.851 84 N CB -0.125 38.401 38.487 0.064 0.000 1.027 84 N HN 0.104 nan 8.380 nan 0.000 0.422 85 M N 0.962 120.598 119.600 0.060 0.000 2.065 85 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 85 M C 1.810 178.144 176.300 0.057 0.000 1.069 85 M CA 1.653 56.999 55.300 0.077 0.000 1.110 85 M CB -0.105 32.549 32.600 0.090 0.000 1.328 85 M HN 0.161 nan 8.290 nan 0.000 0.405 86 L N -0.089 121.182 121.223 0.079 0.000 2.093 86 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 86 L C 2.755 179.584 176.870 -0.069 0.000 1.085 86 L CA 0.985 55.824 54.840 -0.001 0.000 0.755 86 L CB -0.945 41.139 42.059 0.041 0.000 0.904 86 L HN 0.408 nan 8.230 nan 0.000 0.435 87 A N 0.233 123.039 122.820 -0.023 0.000 1.883 87 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 87 A C 2.552 180.108 177.584 -0.046 0.000 1.186 87 A CA 1.892 53.911 52.037 -0.029 0.000 0.624 87 A CB -0.762 18.239 19.000 0.002 0.000 0.822 87 A HN 0.395 nan 8.150 nan 0.000 0.444 88 A N -0.202 122.598 122.820 -0.034 0.000 1.902 88 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 88 A C 2.517 180.033 177.584 -0.112 0.000 1.181 88 A CA 2.156 54.174 52.037 -0.033 0.000 0.623 88 A CB -1.065 17.944 19.000 0.016 0.000 0.818 88 A HN 1.124 nan 8.150 nan 0.000 0.443 89 A N -0.867 121.805 122.820 -0.246 0.000 1.933 89 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 89 A C 2.024 179.421 177.584 -0.312 0.000 1.175 89 A CA 1.806 53.550 52.037 -0.489 0.000 0.628 89 A CB -0.394 17.893 19.000 -1.188 0.000 0.814 89 A HN 0.442 nan 8.150 nan 0.000 0.444 90 E N -0.031 120.043 120.200 -0.211 0.000 2.072 90 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 90 E C 2.244 178.787 176.600 -0.096 0.000 0.985 90 E CA 1.117 57.434 56.400 -0.137 0.000 0.801 90 E CB -0.429 29.212 29.700 -0.098 0.000 0.750 90 E HN 0.515 nan 8.360 nan 0.000 0.452 91 A N 0.439 123.214 122.820 -0.076 0.000 2.125 91 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 91 A C 1.986 179.544 177.584 -0.044 0.000 1.156 91 A CA 1.666 53.675 52.037 -0.047 0.000 0.671 91 A CB -0.174 18.811 19.000 -0.025 0.000 0.794 91 A HN 0.200 nan 8.150 nan 0.000 0.459 92 A N -2.266 120.515 122.820 -0.065 0.000 2.470 92 A HA 0.481 4.801 4.320 -0.000 0.000 0.251 92 A C 1.410 178.955 177.584 -0.066 0.000 1.245 92 A CA 0.899 52.907 52.037 -0.048 0.000 0.932 92 A CB -0.436 18.546 19.000 -0.031 0.000 1.037 92 A HN 1.805 nan 8.150 nan 0.000 0.522 93 G N -1.414 107.335 108.800 -0.085 0.000 2.140 93 G HA2 0.224 4.184 3.960 -0.000 0.000 0.211 93 G HA3 0.224 4.184 3.960 -0.000 0.000 0.211 93 G C 0.116 174.953 174.900 -0.105 0.000 1.013 93 G CA 0.120 45.170 45.100 -0.084 0.000 0.705 93 G HN 1.654 nan 8.290 nan 0.000 0.508 94 A N 0.038 122.767 122.820 -0.152 0.000 2.343 94 A HA 0.958 5.278 4.320 -0.000 0.000 0.316 94 A C 0.376 177.856 177.584 -0.174 0.000 1.104 94 A CA 0.583 52.519 52.037 -0.168 0.000 0.768 94 A CB 1.350 20.180 19.000 -0.283 0.000 1.213 94 A HN 1.759 nan 8.150 nan 0.000 0.456 95 T N -0.633 113.892 114.554 -0.047 0.000 2.897 95 T HA 0.365 4.715 4.350 -0.000 0.000 0.278 95 T C 1.043 175.815 174.700 0.120 0.000 0.981 95 T CA -0.015 62.079 62.100 -0.011 0.000 0.973 95 T CB 0.936 69.804 68.868 -0.000 0.000 1.092 95 T HN 0.718 nan 8.240 nan 0.000 0.543 96 K N 0.505 120.954 120.400 0.082 0.000 2.211 96 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 96 K C 1.893 178.758 176.600 0.441 0.000 1.047 96 K CA 1.410 57.809 56.287 0.187 0.000 0.935 96 K CB -0.525 31.769 32.500 -0.343 0.000 0.728 96 K HN 0.547 nan 8.250 nan 0.000 0.452 97 A N 1.215 124.201 122.820 0.278 0.000 2.251 97 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 97 A C 0.690 178.429 177.584 0.258 0.000 1.187 97 A CA 0.402 52.614 52.037 0.291 0.000 0.823 97 A CB 0.056 19.150 19.000 0.158 0.000 0.846 97 A HN 0.257 nan 8.150 nan 0.000 0.486 98 D N 0.282 120.874 120.400 0.319 0.000 2.369 98 D HA 0.256 4.895 4.640 -0.000 0.000 0.211 98 D C 0.701 177.197 176.300 0.327 0.000 1.077 98 D CA 0.384 54.570 54.000 0.311 0.000 0.842 98 D CB 0.358 41.325 40.800 0.279 0.000 0.947 98 D HN 0.392 nan 8.370 nan 0.000 0.509 99 A N 0.988 123.950 122.820 0.237 0.000 2.450 99 A HA 0.290 4.610 4.320 -0.000 0.000 0.255 99 A C 1.366 178.858 177.584 -0.153 0.000 1.096 99 A CA -0.216 51.665 52.037 -0.259 0.000 0.778 99 A CB 0.591 19.442 19.000 -0.248 0.000 1.031 99 A HN 0.074 nan 8.150 nan 0.000 0.494 100 V N 0.090 119.873 119.914 -0.218 0.000 3.572 100 V HA 0.452 4.572 4.120 -0.000 0.000 0.260 100 V C 0.446 176.459 176.094 -0.136 0.000 1.324 100 V CA 0.759 62.995 62.300 -0.106 0.000 1.068 100 V CB -0.804 31.016 31.823 -0.006 0.000 0.837 100 V HN 0.979 nan 8.190 nan 0.000 0.450 101 R N 0.657 121.033 120.500 -0.207 0.000 2.536 101 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 101 R C -2.215 173.955 176.300 -0.218 0.000 1.113 101 R CA -0.692 55.302 56.100 -0.176 0.000 0.948 101 R CB 1.687 31.920 30.300 -0.111 0.000 1.237 101 R HN 0.296 nan 8.270 nan 0.000 0.441 102 L N 3.363 124.469 121.223 -0.196 0.000 2.325 102 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 102 L C -0.660 176.094 176.870 -0.193 0.000 1.004 102 L CA -0.988 53.740 54.840 -0.187 0.000 0.823 102 L CB 2.332 44.293 42.059 -0.163 0.000 1.236 102 L HN 0.689 nan 8.230 nan 0.000 0.415 103 T N 2.389 116.816 114.554 -0.211 0.000 2.770 103 T HA 0.461 4.811 4.350 -0.000 0.000 0.297 103 T C 0.013 174.409 174.700 -0.507 0.000 0.997 103 T CA -0.454 61.429 62.100 -0.361 0.000 0.949 103 T CB 1.528 70.200 68.868 -0.327 0.000 0.941 103 T HN 0.189 nan 8.240 nan 0.000 0.457 104 V N 4.320 123.935 119.914 -0.498 0.000 2.427 104 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 104 V C -0.643 175.137 176.094 -0.523 0.000 1.034 104 V CA -0.826 61.249 62.300 -0.374 0.000 0.893 104 V CB 0.727 32.456 31.823 -0.156 0.000 0.982 104 V HN 0.750 nan 8.190 nan 0.000 0.452 105 F N 4.042 123.965 119.950 -0.046 0.000 2.467 105 F HA 0.739 5.265 4.527 -0.000 0.000 0.336 105 F C 0.113 175.906 175.800 -0.010 0.000 1.123 105 F CA -0.788 57.197 58.000 -0.025 0.000 0.964 105 F CB 2.026 41.003 39.000 -0.037 0.000 1.136 105 F HN 0.410 nan 8.300 nan 0.000 0.447 106 V N -0.793 119.230 119.914 0.181 0.000 3.001 106 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 106 V C 0.252 176.444 176.094 0.163 0.000 1.099 106 V CA -0.608 61.777 62.300 0.142 0.000 0.989 106 V CB 1.422 33.346 31.823 0.169 0.000 1.040 106 V HN 0.730 nan 8.190 nan 0.000 0.434 107 T N 0.431 115.089 114.554 0.174 0.000 2.851 107 T HA 0.031 4.381 4.350 -0.000 0.000 0.262 107 T C 0.368 175.194 174.700 0.210 0.000 1.043 107 T CA 1.984 64.194 62.100 0.182 0.000 1.140 107 T CB -0.209 68.774 68.868 0.191 0.000 0.872 107 T HN 0.902 nan 8.240 nan 0.000 0.446 108 D N 0.623 121.214 120.400 0.318 0.000 2.575 108 D HA 0.229 4.869 4.640 -0.000 0.000 0.250 108 D C 0.725 177.111 176.300 0.144 0.000 1.279 108 D CA -0.300 53.790 54.000 0.151 0.000 0.925 108 D CB 2.024 42.828 40.800 0.007 0.000 1.261 108 D HN -0.081 nan 8.370 nan 0.000 0.567 109 V N 4.573 124.543 119.914 0.093 0.000 2.307 109 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 109 V C 2.277 178.385 176.094 0.024 0.000 1.045 109 V CA 2.690 65.037 62.300 0.078 0.000 1.024 109 V CB -0.312 31.540 31.823 0.049 0.000 0.651 109 V HN 0.695 nan 8.190 nan 0.000 0.449 110 A N -0.299 122.510 122.820 -0.017 0.000 1.873 110 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 110 A C 2.360 179.889 177.584 -0.092 0.000 1.193 110 A CA 2.620 54.630 52.037 -0.046 0.000 0.629 110 A CB -0.755 18.216 19.000 -0.049 0.000 0.826 110 A HN 0.622 nan 8.150 nan 0.000 0.447 111 K N -2.326 117.957 120.400 -0.195 0.000 2.148 111 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 111 K C 1.340 177.704 176.600 -0.395 0.000 1.050 111 K CA 1.649 57.705 56.287 -0.386 0.000 0.942 111 K CB -0.176 31.918 32.500 -0.676 0.000 0.724 111 K HN 0.589 nan 8.250 nan 0.000 0.446 112 Y N -0.577 119.738 120.300 0.024 0.000 2.462 112 Y HA 0.227 4.777 4.550 -0.000 0.000 0.253 112 Y C 2.026 177.945 175.900 0.030 0.000 1.095 112 Y CA -0.198 57.922 58.100 0.034 0.000 1.283 112 Y CB 0.034 38.522 38.460 0.046 0.000 1.138 112 Y HN -0.033 nan 8.280 nan 0.000 0.522 113 R N 1.034 121.613 120.500 0.131 0.000 2.083 113 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 113 R C -0.900 175.432 176.300 0.053 0.000 1.137 113 R CA 2.008 58.152 56.100 0.074 0.000 0.951 113 R CB -1.152 29.165 30.300 0.029 0.000 0.851 113 R HN 0.164 nan 8.270 nan 0.000 0.434 114 P HA -0.154 nan 4.420 nan 0.000 0.215 114 P C 1.299 178.626 177.300 0.045 0.000 1.157 114 P CA 1.311 64.425 63.100 0.024 0.000 0.874 114 P CB -0.010 31.696 31.700 0.010 0.000 0.790 115 V N -0.434 119.533 119.914 0.088 0.000 2.287 115 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 115 V C 2.501 178.647 176.094 0.087 0.000 1.053 115 V CA 1.830 64.193 62.300 0.104 0.000 1.027 115 V CB -1.485 30.445 31.823 0.177 0.000 0.646 115 V HN -0.039 nan 8.190 nan 0.000 0.447 116 V N 0.915 120.898 119.914 0.115 0.000 2.278 116 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 116 V C 2.413 178.524 176.094 0.027 0.000 1.062 116 V CA 2.452 64.822 62.300 0.116 0.000 1.038 116 V CB -0.939 30.973 31.823 0.148 0.000 0.646 116 V HN 0.592 nan 8.190 nan 0.000 0.447 117 N N -0.018 118.688 118.700 0.010 0.000 2.069 117 N HA -0.188 4.551 4.740 -0.000 0.000 0.191 117 N C 1.897 177.394 175.510 -0.022 0.000 1.031 117 N CA 1.544 54.574 53.050 -0.033 0.000 0.852 117 N CB -0.391 38.071 38.487 -0.041 0.000 1.018 117 N HN 0.491 nan 8.380 nan 0.000 0.423 118 K N 1.165 121.564 120.400 -0.003 0.000 2.026 118 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 118 K C 1.899 178.493 176.600 -0.010 0.000 1.048 118 K CA 0.950 57.240 56.287 0.005 0.000 0.929 118 K CB -0.063 32.447 32.500 0.016 0.000 0.713 118 K HN -0.069 nan 8.250 nan 0.000 0.439 119 V N 1.674 121.564 119.914 -0.040 0.000 2.332 119 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 119 V C 2.361 178.365 176.094 -0.150 0.000 1.055 119 V CA 1.765 63.994 62.300 -0.118 0.000 1.038 119 V CB -0.499 31.220 31.823 -0.174 0.000 0.651 119 V HN 0.419 nan 8.190 nan 0.000 0.450 120 Q N -0.445 119.293 119.800 -0.103 0.000 2.170 120 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 120 Q C 2.326 178.498 176.000 0.286 0.000 0.976 120 Q CA 1.364 57.247 55.803 0.135 0.000 0.858 120 Q CB -0.153 28.633 28.738 0.081 0.000 0.907 120 Q HN 0.599 nan 8.270 nan 0.000 0.433 121 K N 0.575 121.068 120.400 0.156 0.000 2.002 121 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 121 K C 1.641 178.310 176.600 0.114 0.000 1.048 121 K CA 1.656 58.047 56.287 0.173 0.000 0.930 121 K CB 0.042 32.602 32.500 0.099 0.000 0.714 121 K HN 0.132 nan 8.250 nan 0.000 0.438 122 D N 0.785 121.211 120.400 0.043 0.000 2.177 122 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 122 D C 1.867 178.146 176.300 -0.036 0.000 1.002 122 D CA 1.570 55.568 54.000 -0.005 0.000 0.845 122 D CB -0.400 40.380 40.800 -0.034 0.000 0.960 122 D HN 0.240 nan 8.370 nan 0.000 0.447 123 I N -1.112 119.412 120.570 -0.076 0.000 2.353 123 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 123 I C 2.080 178.016 176.117 -0.302 0.000 1.119 123 I CA 0.721 61.860 61.300 -0.268 0.000 1.417 123 I CB -0.056 37.630 38.000 -0.523 0.000 1.078 123 I HN 0.106 nan 8.210 nan 0.000 0.421 124 W N 1.138 122.441 121.300 0.005 0.000 3.107 124 W HA 0.292 4.952 4.660 -0.000 0.000 0.293 124 W C 1.401 177.857 176.519 -0.106 0.000 1.239 124 W CA 1.001 58.331 57.345 -0.026 0.000 1.653 124 W CB 0.055 29.543 29.460 0.047 0.000 1.068 124 W HN 0.255 nan 8.180 nan 0.000 0.615 125 G N 1.797 110.678 108.800 0.135 0.000 2.512 125 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 125 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 125 G C 0.286 175.224 174.900 0.065 0.000 1.199 125 G CA 0.406 45.540 45.100 0.057 0.000 0.941 125 G HN 0.105 nan 8.290 nan 0.000 0.569 126 D N 2.702 123.103 120.400 0.002 0.000 2.328 126 D HA 0.432 5.072 4.640 -0.000 0.000 0.226 126 D C 1.320 177.520 176.300 -0.167 0.000 1.066 126 D CA 1.975 55.988 54.000 0.022 0.000 0.861 126 D CB 0.142 40.960 40.800 0.030 0.000 0.912 126 D HN 1.657 nan 8.370 nan 0.000 0.521 127 G N 1.866 110.403 108.800 -0.438 0.000 2.384 127 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.668 127 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.668 127 G C -2.591 172.133 174.900 -0.294 0.000 1.280 127 G CA -1.051 43.596 45.100 -0.754 0.000 0.992 127 G HN -0.017 nan 8.290 nan 0.000 0.512 128 P HA 0.583 nan 4.420 nan 0.000 0.274 128 P C -1.142 175.951 177.300 -0.345 0.000 1.231 128 P CA -0.104 62.846 63.100 -0.251 0.000 0.790 128 P CB 0.458 32.114 31.700 -0.074 0.000 0.951 129 Y N 0.684 120.921 120.300 -0.105 0.000 2.453 129 Y HA 0.437 4.987 4.550 -0.000 0.000 0.326 129 Y C -1.418 174.283 175.900 -0.332 0.000 1.186 129 Y CA -2.163 55.741 58.100 -0.327 0.000 1.200 129 Y CB 0.151 38.433 38.460 -0.296 0.000 1.247 129 Y HN 0.321 nan 8.280 nan 0.000 0.482 130 P HA 0.265 nan 4.420 nan 0.000 0.281 130 P C -2.741 174.444 177.300 -0.193 0.000 1.249 130 P CA -1.738 61.215 63.100 -0.244 0.000 0.810 130 P CB 0.379 31.884 31.700 -0.326 0.000 1.008 131 P HA 0.184 nan 4.420 nan 0.000 0.266 131 P C -0.095 177.114 177.300 -0.152 0.000 1.195 131 P CA 0.221 63.247 63.100 -0.124 0.000 0.768 131 P CB 0.367 32.010 31.700 -0.096 0.000 0.838 132 R N 0.001 120.414 120.500 -0.144 0.000 2.781 132 R HA 0.876 5.216 4.340 -0.000 0.000 0.269 132 R C -1.454 174.763 176.300 -0.139 0.000 1.025 132 R CA -0.894 55.114 56.100 -0.152 0.000 0.914 132 R CB 1.348 31.551 30.300 -0.162 0.000 1.236 132 R HN 0.377 nan 8.270 nan 0.000 0.465 133 T N 0.089 114.546 114.554 -0.161 0.000 3.041 133 T HA 0.485 4.835 4.350 -0.000 0.000 0.321 133 T C -1.705 172.869 174.700 -0.210 0.000 1.184 133 T CA -0.587 61.416 62.100 -0.162 0.000 1.050 133 T CB 1.733 70.513 68.868 -0.146 0.000 1.159 133 T HN 0.379 nan 8.240 nan 0.000 0.469 134 V N 6.211 126.027 119.914 -0.163 0.000 2.409 134 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 134 V C -0.570 175.456 176.094 -0.114 0.000 1.017 134 V CA -0.656 61.552 62.300 -0.154 0.000 0.841 134 V CB 1.071 32.846 31.823 -0.080 0.000 1.003 134 V HN 0.825 nan 8.190 nan 0.000 0.426 135 L N 3.591 124.733 121.223 -0.134 0.000 2.354 135 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 135 L C -0.171 176.737 176.870 0.063 0.000 1.005 135 L CA -0.579 54.247 54.840 -0.024 0.000 0.819 135 L CB 1.914 43.979 42.059 0.009 0.000 1.311 135 L HN 0.559 nan 8.230 nan 0.000 0.423 136 Q N 1.283 121.130 119.800 0.078 0.000 2.259 136 Q HA 0.656 4.996 4.340 -0.000 0.000 0.249 136 Q C -1.502 174.572 176.000 0.123 0.000 0.914 136 Q CA -0.377 55.489 55.803 0.104 0.000 0.904 136 Q CB 2.024 30.809 28.738 0.077 0.000 1.213 136 Q HN 0.537 nan 8.270 nan 0.000 0.428 137 V N 4.969 124.959 119.914 0.127 0.000 3.012 137 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 137 V C -2.002 174.133 176.094 0.067 0.000 1.166 137 V CA -1.438 60.922 62.300 0.101 0.000 0.974 137 V CB 2.378 34.281 31.823 0.133 0.000 1.040 137 V HN 0.879 nan 8.190 nan 0.000 0.428 138 P HA 0.203 nan 4.420 nan 0.000 0.222 138 P C -0.063 177.254 177.300 0.028 0.000 1.153 138 P CA 0.843 63.963 63.100 0.034 0.000 0.798 138 P CB 0.553 32.266 31.700 0.021 0.000 0.796 139 A N -1.280 121.548 122.820 0.014 0.000 2.604 139 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 139 A C -1.308 176.270 177.584 -0.011 0.000 1.067 139 A CA -0.564 51.477 52.037 0.006 0.000 0.683 139 A CB 0.470 19.469 19.000 -0.002 0.000 1.281 139 A HN -0.004 nan 8.150 nan 0.000 0.407 140 L N -0.200 121.020 121.223 -0.005 0.000 2.183 140 L HA 0.532 4.872 4.340 -0.000 0.000 0.253 140 L C -0.420 176.438 176.870 -0.021 0.000 1.048 140 L CA -1.052 53.785 54.840 -0.004 0.000 0.890 140 L CB 1.113 43.203 42.059 0.052 0.000 1.476 140 L HN 0.761 nan 8.230 nan 0.000 0.455 141 D N 1.473 121.867 120.400 -0.011 0.000 2.434 141 D HA 0.044 4.684 4.640 -0.000 0.000 0.252 141 D C 0.295 176.479 176.300 -0.193 0.000 1.185 141 D CA 0.681 54.614 54.000 -0.112 0.000 0.886 141 D CB 0.359 41.077 40.800 -0.137 0.000 1.148 141 D HN 0.513 nan 8.370 nan 0.000 0.483 142 Q N 2.167 121.896 119.800 -0.119 0.000 2.494 142 Q HA -0.267 4.073 4.340 -0.000 0.000 0.266 142 Q C 0.724 176.678 176.000 -0.077 0.000 1.053 142 Q CA 1.228 56.972 55.803 -0.098 0.000 1.029 142 Q CB -2.460 26.209 28.738 -0.115 0.000 1.423 142 Q HN 1.061 nan 8.270 nan 0.000 0.516 143 G N -0.401 108.365 108.800 -0.057 0.000 2.153 143 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 143 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 143 G C 0.031 174.913 174.900 -0.029 0.000 0.994 143 G CA 0.351 45.433 45.100 -0.029 0.000 0.698 143 G HN 0.726 nan 8.290 nan 0.000 0.521 144 D N -0.307 120.062 120.400 -0.052 0.000 2.325 144 D HA 0.303 4.943 4.640 -0.000 0.000 0.237 144 D C 2.079 178.365 176.300 -0.023 0.000 1.328 144 D CA 0.475 54.454 54.000 -0.035 0.000 0.918 144 D CB 0.219 41.008 40.800 -0.018 0.000 1.156 144 D HN 0.616 nan 8.370 nan 0.000 0.485 145 I N -2.424 118.105 120.570 -0.069 0.000 4.181 145 I HA 0.526 4.696 4.170 -0.000 0.000 0.331 145 I C 0.227 176.241 176.117 -0.170 0.000 1.312 145 I CA -0.289 60.910 61.300 -0.169 0.000 1.146 145 I CB 0.512 38.254 38.000 -0.431 0.000 1.074 145 I HN 0.198 nan 8.210 nan 0.000 0.402 146 A N 0.842 123.622 122.820 -0.066 0.000 2.547 146 A HA 0.778 5.097 4.320 -0.000 0.000 0.297 146 A C -1.248 176.361 177.584 0.041 0.000 1.056 146 A CA -0.372 51.658 52.037 -0.012 0.000 0.688 146 A CB 1.628 20.594 19.000 -0.056 0.000 1.282 146 A HN 0.290 nan 8.150 nan 0.000 0.400 147 E N 0.769 120.995 120.200 0.044 0.000 2.367 147 E HA 0.759 5.109 4.350 -0.000 0.000 0.273 147 E C -1.755 174.842 176.600 -0.006 0.000 0.903 147 E CA -0.576 55.778 56.400 -0.077 0.000 0.764 147 E CB 2.161 31.783 29.700 -0.130 0.000 1.252 147 E HN 0.711 nan 8.360 nan 0.000 0.446 148 I N 2.205 122.705 120.570 -0.115 0.000 2.619 148 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 148 I C -1.711 174.369 176.117 -0.061 0.000 1.100 148 I CA -0.722 60.510 61.300 -0.114 0.000 1.043 148 I CB 1.662 39.477 38.000 -0.308 0.000 1.239 148 I HN 0.480 nan 8.210 nan 0.000 0.420 149 D N 6.243 126.639 120.400 -0.008 0.000 2.256 149 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 149 D C -0.211 176.079 176.300 -0.016 0.000 1.062 149 D CA -0.060 53.958 54.000 0.030 0.000 0.832 149 D CB 2.162 43.021 40.800 0.098 0.000 1.135 149 D HN 0.694 nan 8.370 nan 0.000 0.484 150 G N 0.582 109.411 108.800 0.048 0.000 2.448 150 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 150 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 150 G C -0.655 174.222 174.900 -0.038 0.000 1.203 150 G CA -0.433 44.628 45.100 -0.064 0.000 0.954 150 G HN 0.260 nan 8.290 nan 0.000 0.480 151 T N 0.932 115.280 114.554 -0.343 0.000 2.881 151 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 151 T C -1.301 173.177 174.700 -0.369 0.000 1.000 151 T CA -0.131 61.840 62.100 -0.215 0.000 0.978 151 T CB 1.091 69.860 68.868 -0.165 0.000 0.997 151 T HN 0.300 nan 8.240 nan 0.000 0.443 152 F N 1.568 121.479 119.950 -0.064 0.000 2.576 152 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 152 F C -0.740 175.078 175.800 0.030 0.000 1.078 152 F CA -1.268 56.744 58.000 0.019 0.000 0.921 152 F CB 1.614 40.621 39.000 0.012 0.000 1.232 152 F HN 0.531 nan 8.300 nan 0.000 0.459 153 Y N 2.058 122.365 120.300 0.012 0.000 2.345 153 Y HA 0.712 5.262 4.550 -0.000 0.000 0.331 153 Y C -0.860 174.949 175.900 -0.153 0.000 0.959 153 Y CA -1.115 56.811 58.100 -0.290 0.000 1.204 153 Y CB 1.264 39.502 38.460 -0.369 0.000 1.135 153 Y HN 0.645 nan 8.280 nan 0.000 0.477 154 A N 8.689 131.217 122.820 -0.488 0.000 3.082 154 A HA 0.495 4.814 4.320 -0.000 0.000 0.328 154 A C -2.806 174.509 177.584 -0.448 0.000 1.089 154 A CA -1.230 50.585 52.037 -0.370 0.000 0.802 154 A CB -0.169 18.739 19.000 -0.152 0.000 1.138 154 A HN 0.535 nan 8.150 nan 0.000 0.474 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 62.852 63.100 -0.414 0.000 0.800 155 P CB 0.000 31.432 31.700 -0.446 0.000 0.726