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 1xzu_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 H N 1.403 120.441 119.070 -0.053 0.000 2.386 2 H HA 0.590 5.148 4.556 0.002 0.000 0.232 2 H C -1.367 173.932 175.328 -0.049 0.000 1.416 2 H CA -0.160 55.861 56.048 -0.045 0.000 1.285 2 H CB 0.214 29.956 29.762 -0.034 0.000 1.625 2 H HN 0.275 nan 8.280 nan 0.000 0.521 3 L N 1.871 122.939 121.223 -0.258 0.000 2.307 3 L HA 0.229 4.570 4.340 0.002 0.000 0.282 3 L C 0.805 177.497 176.870 -0.298 0.000 1.051 3 L CA -0.440 54.240 54.840 -0.266 0.000 0.804 3 L CB 1.767 43.718 42.059 -0.181 0.000 1.197 3 L HN 0.279 nan 8.230 nan 0.000 0.431 4 T N 4.457 118.846 114.554 -0.275 0.000 2.907 4 T HA 0.104 4.455 4.350 0.002 0.000 0.298 4 T C -1.429 173.190 174.700 -0.136 0.000 1.017 4 T CA -0.952 61.028 62.100 -0.200 0.000 1.118 4 T CB 1.171 69.946 68.868 -0.155 0.000 0.948 4 T HN 0.472 nan 8.240 nan 0.000 0.531 5 P HA -0.176 nan 4.420 nan 0.000 0.217 5 P C 1.004 178.262 177.300 -0.071 0.000 1.151 5 P CA 1.360 64.413 63.100 -0.078 0.000 0.849 5 P CB 0.325 31.990 31.700 -0.058 0.000 0.787 6 E N 0.230 120.390 120.200 -0.068 0.000 2.077 6 E HA -0.165 4.187 4.350 0.002 0.000 0.193 6 E C 2.107 178.668 176.600 -0.065 0.000 0.989 6 E CA 1.186 57.553 56.400 -0.056 0.000 0.800 6 E CB -0.739 28.932 29.700 -0.048 0.000 0.746 6 E HN 0.466 nan 8.360 nan 0.000 0.452 7 E N 0.245 120.392 120.200 -0.087 0.000 2.208 7 E HA -0.118 4.233 4.350 0.002 0.000 0.193 7 E C 1.839 178.365 176.600 -0.123 0.000 0.988 7 E CA 0.639 56.977 56.400 -0.103 0.000 0.828 7 E CB 0.021 29.647 29.700 -0.124 0.000 0.763 7 E HN 0.075 nan 8.360 nan 0.000 0.478 8 K N 0.614 120.944 120.400 -0.118 0.000 2.057 8 K HA -0.101 4.221 4.320 0.002 0.000 0.206 8 K C 2.353 178.899 176.600 -0.090 0.000 1.050 8 K CA 1.263 57.478 56.287 -0.120 0.000 0.935 8 K CB -0.109 32.327 32.500 -0.106 0.000 0.715 8 K HN -0.033 nan 8.250 nan 0.000 0.439 9 S N 0.314 115.977 115.700 -0.062 0.000 2.368 9 S HA -0.120 4.351 4.470 0.002 0.000 0.224 9 S C 2.116 176.710 174.600 -0.011 0.000 1.029 9 S CA 1.228 59.410 58.200 -0.031 0.000 0.988 9 S CB -0.267 62.919 63.200 -0.025 0.000 0.838 9 S HN 0.302 nan 8.310 nan 0.000 0.462 10 A N 0.905 123.713 122.820 -0.019 0.000 1.930 10 A HA 0.088 4.409 4.320 0.002 0.000 0.217 10 A C 2.377 180.003 177.584 0.069 0.000 1.175 10 A CA 1.619 53.666 52.037 0.018 0.000 0.627 10 A CB -0.995 18.006 19.000 0.001 0.000 0.815 10 A HN 0.480 nan 8.150 nan 0.000 0.443 11 V N -0.892 118.995 119.914 -0.045 0.000 2.244 11 V HA -0.220 3.901 4.120 0.002 0.000 0.244 11 V C 2.705 178.855 176.094 0.093 0.000 1.042 11 V CA 2.481 64.680 62.300 -0.168 0.000 1.006 11 V CB -1.283 30.239 31.823 -0.501 0.000 0.641 11 V HN 0.566 nan 8.190 nan 0.000 0.446 12 T N 0.226 114.795 114.554 0.024 0.000 2.624 12 T HA -0.283 4.069 4.350 0.002 0.000 0.268 12 T C 1.923 176.724 174.700 0.168 0.000 1.041 12 T CA 2.164 64.316 62.100 0.087 0.000 1.159 12 T CB -0.429 68.446 68.868 0.013 0.000 0.863 12 T HN 0.577 nan 8.240 nan 0.000 0.434 13 A N 0.987 123.881 122.820 0.123 0.000 1.968 13 A HA 0.086 4.407 4.320 0.002 0.000 0.217 13 A C 2.234 179.888 177.584 0.116 0.000 1.169 13 A CA 0.873 52.976 52.037 0.109 0.000 0.638 13 A CB -0.544 18.495 19.000 0.066 0.000 0.812 13 A HN 0.457 nan 8.150 nan 0.000 0.446 14 L N -1.208 120.101 121.223 0.144 0.000 2.072 14 L HA -0.084 4.257 4.340 0.002 0.000 0.205 14 L C 2.137 179.040 176.870 0.055 0.000 1.079 14 L CA 1.665 56.492 54.840 -0.021 0.000 0.752 14 L CB -1.137 40.901 42.059 -0.035 0.000 0.906 14 L HN 0.750 nan 8.230 nan 0.000 0.436 15 W N 1.185 122.543 121.300 0.097 0.000 2.321 15 W HA -0.224 4.438 4.660 0.002 0.000 0.306 15 W C 1.982 178.573 176.519 0.120 0.000 1.217 15 W CA 1.634 59.072 57.345 0.155 0.000 1.257 15 W CB -0.378 29.212 29.460 0.217 0.000 1.145 15 W HN 0.364 nan 8.180 nan 0.000 0.509 16 G N 0.452 109.360 108.800 0.181 0.000 2.485 16 G HA2 -0.290 3.671 3.960 0.002 0.000 0.221 16 G HA3 -0.290 3.671 3.960 0.002 0.000 0.221 16 G C 1.452 176.368 174.900 0.027 0.000 1.115 16 G CA 0.791 45.944 45.100 0.088 0.000 0.751 16 G HN 0.270 nan 8.290 nan 0.000 0.567 17 K N -0.292 120.141 120.400 0.055 0.000 2.404 17 K HA 0.216 4.537 4.320 0.002 0.000 0.194 17 K C -0.020 176.650 176.600 0.117 0.000 1.023 17 K CA -0.315 56.054 56.287 0.137 0.000 1.094 17 K CB 0.836 33.539 32.500 0.338 0.000 0.841 17 K HN 0.130 nan 8.250 nan 0.000 0.523 18 V N 2.785 122.629 119.914 -0.117 0.000 2.461 18 V HA 0.028 4.150 4.120 0.002 0.000 0.275 18 V C 0.133 176.044 176.094 -0.305 0.000 1.047 18 V CA -0.855 61.263 62.300 -0.305 0.000 0.955 18 V CB 1.038 32.352 31.823 -0.849 0.000 0.988 18 V HN 0.226 nan 8.190 nan 0.000 0.471 19 N N 4.961 123.513 118.700 -0.247 0.000 2.482 19 N HA 0.101 4.843 4.740 0.002 0.000 0.242 19 N C 0.809 176.190 175.510 -0.214 0.000 1.100 19 N CA 0.007 52.947 53.050 -0.184 0.000 0.946 19 N CB 1.499 39.906 38.487 -0.133 0.000 1.227 19 N HN 0.383 nan 8.380 nan 0.000 0.508 20 V N 3.211 123.011 119.914 -0.190 0.000 2.392 20 V HA -0.261 3.860 4.120 0.002 0.000 0.249 20 V C 1.391 177.437 176.094 -0.080 0.000 1.059 20 V CA 1.808 64.028 62.300 -0.134 0.000 1.051 20 V CB -0.428 31.366 31.823 -0.049 0.000 0.658 20 V HN 0.560 nan 8.190 nan 0.000 0.455 21 D N -0.093 120.268 120.400 -0.065 0.000 2.092 21 D HA -0.167 4.474 4.640 0.002 0.000 0.193 21 D C 2.272 178.545 176.300 -0.045 0.000 0.994 21 D CA 1.643 55.619 54.000 -0.040 0.000 0.828 21 D CB -0.181 40.600 40.800 -0.032 0.000 0.963 21 D HN 0.569 nan 8.370 nan 0.000 0.450 22 E N -0.010 120.152 120.200 -0.063 0.000 2.028 22 E HA -0.085 4.266 4.350 0.002 0.000 0.190 22 E C 2.312 178.871 176.600 -0.067 0.000 0.984 22 E CA 0.608 56.981 56.400 -0.044 0.000 0.800 22 E CB -0.016 29.671 29.700 -0.022 0.000 0.758 22 E HN 0.054 nan 8.360 nan 0.000 0.448 23 V N 1.156 120.967 119.914 -0.171 0.000 2.407 23 V HA -0.202 3.920 4.120 0.002 0.000 0.248 23 V C 2.329 178.360 176.094 -0.104 0.000 1.055 23 V CA 2.004 64.175 62.300 -0.215 0.000 1.049 23 V CB -0.950 30.656 31.823 -0.361 0.000 0.662 23 V HN 0.421 nan 8.190 nan 0.000 0.455 24 G N -0.028 108.727 108.800 -0.075 0.000 2.418 24 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 24 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 24 G C 1.611 176.494 174.900 -0.029 0.000 1.158 24 G CA 0.886 45.962 45.100 -0.040 0.000 0.771 24 G HN 0.580 nan 8.290 nan 0.000 0.545 25 G N -0.047 108.740 108.800 -0.022 0.000 2.403 25 G HA2 -0.072 3.890 3.960 0.002 0.000 0.216 25 G HA3 -0.072 3.890 3.960 0.002 0.000 0.216 25 G C 1.560 176.455 174.900 -0.008 0.000 1.154 25 G CA 0.986 46.081 45.100 -0.009 0.000 0.784 25 G HN 0.492 nan 8.290 nan 0.000 0.538 26 E N 0.105 120.303 120.200 -0.004 0.000 2.112 26 E HA 0.074 4.425 4.350 0.002 0.000 0.190 26 E C 2.862 179.457 176.600 -0.008 0.000 0.979 26 E CA 0.565 56.970 56.400 0.009 0.000 0.814 26 E CB -0.034 29.702 29.700 0.060 0.000 0.762 26 E HN 0.342 nan 8.360 nan 0.000 0.460 27 A N 1.150 123.957 122.820 -0.021 0.000 1.858 27 A HA -0.183 4.138 4.320 0.002 0.000 0.216 27 A C 2.114 179.688 177.584 -0.017 0.000 1.190 27 A CA 1.096 53.117 52.037 -0.026 0.000 0.617 27 A CB -0.692 18.278 19.000 -0.050 0.000 0.827 27 A HN 0.297 nan 8.150 nan 0.000 0.443 28 L N 0.018 121.229 121.223 -0.021 0.000 2.046 28 L HA -0.050 4.291 4.340 0.002 0.000 0.208 28 L C 2.401 179.245 176.870 -0.045 0.000 1.077 28 L CA 2.244 57.067 54.840 -0.028 0.000 0.747 28 L CB -0.818 41.221 42.059 -0.033 0.000 0.896 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 G N -1.511 107.268 108.800 -0.036 0.000 2.421 29 G HA2 -0.189 3.773 3.960 0.002 0.000 0.217 29 G HA3 -0.189 3.773 3.960 0.002 0.000 0.217 29 G C 1.776 176.646 174.900 -0.051 0.000 1.143 29 G CA 0.420 45.496 45.100 -0.041 0.000 0.784 29 G HN 0.315 nan 8.290 nan 0.000 0.541 30 R N -0.697 119.774 120.500 -0.048 0.000 2.092 30 R HA 0.053 4.394 4.340 0.002 0.000 0.231 30 R C 2.446 178.695 176.300 -0.086 0.000 1.119 30 R CA 0.864 56.919 56.100 -0.075 0.000 0.970 30 R CB -0.394 29.865 30.300 -0.067 0.000 0.864 30 R HN 0.363 nan 8.270 nan 0.000 0.440 31 L N 1.072 122.280 121.223 -0.025 0.000 1.989 31 L HA -0.191 4.150 4.340 0.002 0.000 0.211 31 L C 1.898 178.748 176.870 -0.034 0.000 1.071 31 L CA 1.751 56.612 54.840 0.036 0.000 0.749 31 L CB -0.297 41.809 42.059 0.078 0.000 0.890 31 L HN 0.159 nan 8.230 nan 0.000 0.431 32 L N -1.706 119.489 121.223 -0.047 0.000 2.275 32 L HA -0.163 4.178 4.340 0.002 0.000 0.215 32 L C 2.195 179.007 176.870 -0.097 0.000 1.119 32 L CA 0.574 55.384 54.840 -0.051 0.000 0.790 32 L CB -0.437 41.603 42.059 -0.032 0.000 0.919 32 L HN 0.193 nan 8.230 nan 0.000 0.443 33 V N -1.359 118.480 119.914 -0.126 0.000 2.374 33 V HA -0.118 4.003 4.120 0.002 0.000 0.241 33 V C 2.253 178.200 176.094 -0.244 0.000 1.034 33 V CA 0.914 63.126 62.300 -0.146 0.000 1.037 33 V CB 0.352 32.106 31.823 -0.115 0.000 0.682 33 V HN 0.112 nan 8.190 nan 0.000 0.463 34 V N -1.168 118.513 119.914 -0.388 0.000 2.379 34 V HA -0.132 3.989 4.120 0.002 0.000 0.245 34 V C 0.887 176.413 176.094 -0.945 0.000 1.044 34 V CA 1.391 63.280 62.300 -0.685 0.000 1.036 34 V CB -0.597 30.684 31.823 -0.903 0.000 0.664 34 V HN 0.606 nan 8.190 nan 0.000 0.453 35 Y N 0.434 120.488 120.300 -0.411 0.000 2.836 35 Y HA 0.396 4.947 4.550 0.002 0.000 0.359 35 Y C -1.566 173.788 175.900 -0.910 0.000 1.060 35 Y CA -3.438 54.080 58.100 -0.971 0.000 1.161 35 Y CB -0.117 37.705 38.460 -1.063 0.000 1.225 35 Y HN 0.171 nan 8.280 nan 0.000 0.621 36 P HA -0.231 nan 4.420 nan 0.000 0.218 36 P C 1.097 178.379 177.300 -0.029 0.000 1.146 36 P CA 1.852 64.880 63.100 -0.119 0.000 0.820 36 P CB -0.081 31.639 31.700 0.034 0.000 0.778 37 W N 0.606 121.964 121.300 0.097 0.000 2.721 37 W HA -0.003 4.658 4.660 0.002 0.000 0.245 37 W C 1.501 178.060 176.519 0.066 0.000 1.276 37 W CA 1.216 58.589 57.345 0.047 0.000 1.342 37 W CB -2.320 27.159 29.460 0.032 0.000 1.135 37 W HN -0.055 nan 8.180 nan 0.000 0.654 38 T N -1.759 112.726 114.554 -0.115 0.000 3.035 38 T HA -0.137 4.214 4.350 0.002 0.000 0.268 38 T C 1.456 176.320 174.700 0.273 0.000 1.109 38 T CA 1.229 63.436 62.100 0.178 0.000 1.119 38 T CB -0.487 68.463 68.868 0.137 0.000 0.900 38 T HN 0.445 nan 8.240 nan 0.000 0.503 39 Q N 1.137 121.020 119.800 0.138 0.000 2.437 39 Q HA -0.036 4.305 4.340 0.002 0.000 0.210 39 Q C 2.439 178.429 176.000 -0.016 0.000 0.972 39 Q CA 0.758 56.650 55.803 0.148 0.000 0.903 39 Q CB -0.322 28.464 28.738 0.079 0.000 0.967 39 Q HN 0.729 nan 8.270 nan 0.000 0.486 40 R N 0.007 120.385 120.500 -0.204 0.000 2.293 40 R HA -0.103 4.238 4.340 0.002 0.000 0.219 40 R C 0.676 176.623 176.300 -0.588 0.000 1.091 40 R CA 1.146 56.992 56.100 -0.424 0.000 1.004 40 R CB -0.190 29.751 30.300 -0.599 0.000 0.865 40 R HN 0.240 nan 8.270 nan 0.000 0.469 41 F N -0.424 119.292 119.950 -0.390 0.000 2.721 41 F HA 0.295 4.823 4.527 0.002 0.000 0.301 41 F C 0.296 175.442 175.800 -1.089 0.000 1.096 41 F CA -0.333 57.206 58.000 -0.768 0.000 1.308 41 F CB 0.394 38.838 39.000 -0.927 0.000 1.086 41 F HN -0.142 nan 8.300 nan 0.000 0.587 42 F N -0.014 119.803 119.950 -0.222 0.000 2.739 42 F HA 0.319 4.847 4.527 0.002 0.000 0.345 42 F C 1.297 176.940 175.800 -0.261 0.000 1.373 42 F CA -0.529 57.119 58.000 -0.586 0.000 1.160 42 F CB -0.047 38.401 39.000 -0.919 0.000 1.137 42 F HN -0.163 nan 8.300 nan 0.000 0.524 43 E N 0.407 120.582 120.200 -0.041 0.000 2.072 43 E HA -0.163 4.188 4.350 0.002 0.000 0.191 43 E C 2.294 178.962 176.600 0.113 0.000 0.985 43 E CA 1.591 58.008 56.400 0.028 0.000 0.801 43 E CB -0.228 29.470 29.700 -0.004 0.000 0.750 43 E HN 0.430 nan 8.360 nan 0.000 0.452 44 S N -0.254 115.545 115.700 0.164 0.000 2.547 44 S HA -0.007 4.465 4.470 0.002 0.000 0.235 44 S C 1.788 176.631 174.600 0.404 0.000 0.980 44 S CA 0.241 58.588 58.200 0.246 0.000 0.941 44 S CB -0.634 62.710 63.200 0.241 0.000 0.763 44 S HN 0.207 nan 8.310 nan 0.000 0.532 45 F N 1.696 121.706 119.950 0.099 0.000 2.416 45 F HA 0.322 4.851 4.527 0.002 0.000 0.296 45 F C 2.047 177.880 175.800 0.055 0.000 1.099 45 F CA 0.144 58.195 58.000 0.084 0.000 1.427 45 F CB 0.060 39.124 39.000 0.107 0.000 1.079 45 F HN 0.603 nan 8.300 nan 0.000 0.536 46 G N 0.247 109.188 108.800 0.234 0.000 2.317 46 G HA2 -0.212 3.749 3.960 0.002 0.000 0.196 46 G HA3 -0.212 3.749 3.960 0.002 0.000 0.196 46 G C -1.546 173.417 174.900 0.105 0.000 1.255 46 G CA -0.480 44.699 45.100 0.133 0.000 1.243 46 G HN 0.061 nan 8.290 nan 0.000 0.535 47 D N 1.267 121.714 120.400 0.079 0.000 2.336 47 D HA 0.558 5.200 4.640 0.002 0.000 0.249 47 D C 1.061 177.396 176.300 0.058 0.000 1.213 47 D CA -0.031 54.003 54.000 0.057 0.000 0.870 47 D CB 0.321 41.144 40.800 0.039 0.000 1.076 47 D HN 0.447 nan 8.370 nan 0.000 0.483 48 L N 2.520 123.775 121.223 0.053 0.000 3.229 48 L HA 0.201 4.543 4.340 0.002 0.000 0.286 48 L C 1.736 178.621 176.870 0.026 0.000 1.239 48 L CA -0.258 54.608 54.840 0.044 0.000 1.035 48 L CB 0.412 42.506 42.059 0.059 0.000 1.408 48 L HN 0.192 nan 8.230 nan 0.000 0.593 49 S N -0.147 115.567 115.700 0.023 0.000 2.419 49 S HA -0.058 4.413 4.470 0.002 0.000 0.233 49 S C 1.045 175.650 174.600 0.007 0.000 1.016 49 S CA 1.477 59.687 58.200 0.016 0.000 0.974 49 S CB -0.297 62.913 63.200 0.016 0.000 0.786 49 S HN 0.676 nan 8.310 nan 0.000 0.492 50 T N -2.555 112.002 114.554 0.005 0.000 2.900 50 T HA 0.448 4.799 4.350 0.002 0.000 0.303 50 T C -2.810 171.884 174.700 -0.010 0.000 1.142 50 T CA -1.953 60.144 62.100 -0.004 0.000 1.007 50 T CB 1.912 70.779 68.868 -0.002 0.000 1.156 50 T HN -0.302 nan 8.240 nan 0.000 0.490 51 P HA -0.163 nan 4.420 nan 0.000 0.215 51 P C 1.211 178.498 177.300 -0.020 0.000 1.163 51 P CA 1.478 64.561 63.100 -0.029 0.000 0.894 51 P CB -0.035 31.642 31.700 -0.037 0.000 0.791 52 D N -0.168 120.223 120.400 -0.015 0.000 2.133 52 D HA -0.192 4.449 4.640 0.002 0.000 0.195 52 D C 1.872 178.169 176.300 -0.004 0.000 0.997 52 D CA 1.728 55.722 54.000 -0.010 0.000 0.840 52 D CB -0.787 40.007 40.800 -0.009 0.000 0.947 52 D HN 0.171 nan 8.370 nan 0.000 0.452 53 A N 0.903 123.724 122.820 0.001 0.000 2.014 53 A HA -0.017 4.305 4.320 0.002 0.000 0.218 53 A C 2.570 180.164 177.584 0.016 0.000 1.163 53 A CA 0.745 52.788 52.037 0.011 0.000 0.652 53 A CB -0.403 18.607 19.000 0.016 0.000 0.808 53 A HN 0.159 nan 8.150 nan 0.000 0.449 54 V N -0.306 119.614 119.914 0.009 0.000 2.331 54 V HA -0.182 3.939 4.120 0.002 0.000 0.242 54 V C 2.555 178.654 176.094 0.007 0.000 1.034 54 V CA 1.657 63.965 62.300 0.013 0.000 1.027 54 V CB -0.614 31.207 31.823 -0.003 0.000 0.667 54 V HN 0.448 nan 8.190 nan 0.000 0.457 55 M N 0.859 120.456 119.600 -0.005 0.000 2.144 55 M HA -0.125 4.356 4.480 0.002 0.000 0.260 55 M C 2.164 178.463 176.300 -0.001 0.000 1.067 55 M CA 2.103 57.399 55.300 -0.007 0.000 1.095 55 M CB -1.867 30.724 32.600 -0.014 0.000 1.365 55 M HN 0.442 nan 8.290 nan 0.000 0.406 56 G N -0.233 108.567 108.800 0.001 0.000 2.453 56 G HA2 -0.120 3.841 3.960 0.002 0.000 0.215 56 G HA3 -0.120 3.841 3.960 0.002 0.000 0.215 56 G C 0.850 175.753 174.900 0.005 0.000 1.147 56 G CA -0.178 44.923 45.100 0.001 0.000 0.802 56 G HN 0.455 nan 8.290 nan 0.000 0.535 57 N N 1.775 120.485 118.700 0.016 0.000 2.414 57 N HA 0.022 4.763 4.740 0.002 0.000 0.268 57 N C -1.160 174.353 175.510 0.005 0.000 1.286 57 N CA -1.030 52.033 53.050 0.022 0.000 0.896 57 N CB 1.807 40.329 38.487 0.058 0.000 1.093 57 N HN 0.075 nan 8.380 nan 0.000 0.480 58 P HA -0.063 nan 4.420 nan 0.000 0.225 58 P C 0.808 178.063 177.300 -0.074 0.000 1.156 58 P CA 0.931 64.010 63.100 -0.035 0.000 0.787 58 P CB 0.484 32.161 31.700 -0.037 0.000 0.802 59 K N -0.229 120.092 120.400 -0.132 0.000 2.155 59 K HA -0.021 4.300 4.320 0.002 0.000 0.203 59 K C 2.029 178.474 176.600 -0.258 0.000 1.052 59 K CA 0.747 56.817 56.287 -0.362 0.000 0.948 59 K CB -0.290 31.823 32.500 -0.645 0.000 0.728 59 K HN -0.050 nan 8.250 nan 0.000 0.448 60 V N 1.063 120.987 119.914 0.016 0.000 2.323 60 V HA -0.214 3.908 4.120 0.002 0.000 0.244 60 V C 1.897 178.040 176.094 0.080 0.000 1.041 60 V CA 1.654 64.046 62.300 0.153 0.000 1.025 60 V CB -0.197 31.694 31.823 0.113 0.000 0.656 60 V HN 0.187 nan 8.190 nan 0.000 0.451 61 K N 0.589 121.006 120.400 0.029 0.000 2.026 61 K HA -0.090 4.232 4.320 0.002 0.000 0.208 61 K C 2.125 178.737 176.600 0.021 0.000 1.048 61 K CA 1.657 57.953 56.287 0.014 0.000 0.929 61 K CB -0.655 31.844 32.500 -0.001 0.000 0.713 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N -0.377 122.451 122.820 0.014 0.000 2.014 62 A HA -0.147 4.175 4.320 0.002 0.000 0.218 62 A C 1.902 179.534 177.584 0.080 0.000 1.163 62 A CA 1.514 53.565 52.037 0.022 0.000 0.652 62 A CB -0.598 18.397 19.000 -0.009 0.000 0.808 62 A HN 0.391 nan 8.150 nan 0.000 0.449 63 H N -0.258 118.829 119.070 0.028 0.000 2.395 63 H HA 0.054 4.611 4.556 0.002 0.000 0.299 63 H C 2.168 177.551 175.328 0.091 0.000 1.070 63 H CA 1.490 57.608 56.048 0.116 0.000 1.356 63 H CB -0.462 29.466 29.762 0.277 0.000 1.401 63 H HN 0.325 nan 8.280 nan 0.000 0.524 64 G N 0.604 109.419 108.800 0.025 0.000 2.440 64 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 64 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 64 G C 1.706 176.585 174.900 -0.036 0.000 1.154 64 G CA 0.821 45.903 45.100 -0.030 0.000 0.767 64 G HN 0.396 nan 8.290 nan 0.000 0.552 65 K N 0.754 121.147 120.400 -0.012 0.000 2.217 65 K HA -0.018 4.303 4.320 0.002 0.000 0.202 65 K C 2.337 178.948 176.600 0.019 0.000 1.051 65 K CA 1.246 57.538 56.287 0.008 0.000 0.952 65 K CB -0.148 32.359 32.500 0.011 0.000 0.736 65 K HN 0.364 nan 8.250 nan 0.000 0.453 66 K N 0.375 120.766 120.400 -0.015 0.000 2.116 66 K HA -0.042 4.280 4.320 0.002 0.000 0.203 66 K C 1.883 178.477 176.600 -0.009 0.000 1.052 66 K CA 0.657 56.943 56.287 -0.003 0.000 0.952 66 K CB 0.201 32.705 32.500 0.006 0.000 0.729 66 K HN -0.076 nan 8.250 nan 0.000 0.446 67 V N 1.578 121.433 119.914 -0.098 0.000 2.270 67 V HA -0.226 3.895 4.120 0.002 0.000 0.245 67 V C 2.296 178.454 176.094 0.105 0.000 1.043 67 V CA 1.257 63.541 62.300 -0.026 0.000 1.014 67 V CB -0.293 31.464 31.823 -0.111 0.000 0.645 67 V HN 0.392 nan 8.190 nan 0.000 0.447 68 L N 0.470 121.753 121.223 0.100 0.000 2.191 68 L HA -0.093 4.248 4.340 0.002 0.000 0.212 68 L C 2.468 179.537 176.870 0.332 0.000 1.103 68 L CA 2.076 57.047 54.840 0.218 0.000 0.769 68 L CB -1.748 40.397 42.059 0.142 0.000 0.908 68 L HN 0.478 nan 8.230 nan 0.000 0.438 69 G N -0.400 108.528 108.800 0.213 0.000 2.453 69 G HA2 -0.268 3.693 3.960 0.002 0.000 0.215 69 G HA3 -0.268 3.693 3.960 0.002 0.000 0.215 69 G C 1.725 176.766 174.900 0.234 0.000 1.201 69 G CA 0.926 46.148 45.100 0.204 0.000 0.784 69 G HN 0.476 nan 8.290 nan 0.000 0.545 70 A N 0.142 123.094 122.820 0.220 0.000 1.972 70 A HA 0.059 4.380 4.320 0.002 0.000 0.219 70 A C 2.186 179.976 177.584 0.343 0.000 1.169 70 A CA 1.627 53.808 52.037 0.240 0.000 0.635 70 A CB -0.532 18.627 19.000 0.265 0.000 0.810 70 A HN 0.465 nan 8.150 nan 0.000 0.446 71 F N 0.500 120.572 119.950 0.204 0.000 2.102 71 F HA -0.145 4.383 4.527 0.002 0.000 0.298 71 F C 2.652 178.534 175.800 0.137 0.000 1.105 71 F CA 1.865 59.968 58.000 0.171 0.000 1.239 71 F CB -0.405 38.646 39.000 0.086 0.000 0.991 71 F HN 0.216 nan 8.300 nan 0.000 0.474 72 S N 0.237 116.203 115.700 0.445 0.000 2.365 72 S HA -0.244 4.227 4.470 0.002 0.000 0.225 72 S C 1.645 176.331 174.600 0.143 0.000 1.039 72 S CA 1.971 60.404 58.200 0.389 0.000 1.033 72 S CB -0.627 62.944 63.200 0.618 0.000 0.887 72 S HN 0.521 nan 8.310 nan 0.000 0.447 73 D N 0.330 120.808 120.400 0.129 0.000 2.264 73 D HA 0.007 4.649 4.640 0.002 0.000 0.208 73 D C 1.922 178.223 176.300 0.002 0.000 0.966 73 D CA 1.032 55.071 54.000 0.065 0.000 0.864 73 D CB -0.831 39.988 40.800 0.032 0.000 0.933 73 D HN 0.530 nan 8.370 nan 0.000 0.499 74 G N 0.282 109.028 108.800 -0.091 0.000 2.448 74 G HA2 -0.114 3.847 3.960 0.002 0.000 0.218 74 G HA3 -0.114 3.847 3.960 0.002 0.000 0.218 74 G C 1.528 176.358 174.900 -0.116 0.000 1.135 74 G CA -0.083 44.924 45.100 -0.156 0.000 0.784 74 G HN 0.267 nan 8.290 nan 0.000 0.543 75 L N 0.588 121.669 121.223 -0.237 0.000 2.622 75 L HA 0.146 4.488 4.340 0.002 0.000 0.233 75 L C 2.763 179.535 176.870 -0.163 0.000 1.156 75 L CA 0.420 55.084 54.840 -0.294 0.000 0.866 75 L CB 0.080 41.855 42.059 -0.474 0.000 0.980 75 L HN 0.306 nan 8.230 nan 0.000 0.448 76 A N -1.598 121.179 122.820 -0.073 0.000 2.267 76 A HA 0.036 4.357 4.320 0.002 0.000 0.213 76 A C 0.477 177.771 177.584 -0.483 0.000 1.192 76 A CA 0.209 52.123 52.037 -0.204 0.000 0.851 76 A CB -0.293 18.604 19.000 -0.172 0.000 0.881 76 A HN 0.482 nan 8.150 nan 0.000 0.494 77 H N -1.354 117.624 119.070 -0.155 0.000 2.676 77 H HA 0.305 4.862 4.556 0.002 0.000 0.238 77 H C 0.534 175.782 175.328 -0.134 0.000 1.276 77 H CA -0.682 55.279 56.048 -0.145 0.000 0.983 77 H CB 0.087 29.742 29.762 -0.179 0.000 2.000 77 H HN 0.139 nan 8.280 nan 0.000 0.584 78 L N 0.806 121.994 121.223 -0.059 0.000 2.450 78 L HA -0.095 4.246 4.340 0.002 0.000 0.224 78 L C 0.834 177.671 176.870 -0.055 0.000 1.149 78 L CA 1.442 56.234 54.840 -0.080 0.000 0.816 78 L CB -0.183 41.801 42.059 -0.125 0.000 0.932 78 L HN 0.431 nan 8.230 nan 0.000 0.449 79 D N -1.589 118.784 120.400 -0.044 0.000 2.350 79 D HA 0.017 4.658 4.640 0.002 0.000 0.213 79 D C 0.453 176.739 176.300 -0.023 0.000 1.031 79 D CA 0.309 54.289 54.000 -0.035 0.000 0.861 79 D CB 0.189 40.965 40.800 -0.041 0.000 0.926 79 D HN 0.243 nan 8.370 nan 0.000 0.520 80 N N 0.321 119.014 118.700 -0.012 0.000 2.805 80 N HA 0.059 4.801 4.740 0.002 0.000 0.216 80 N C 0.491 175.986 175.510 -0.026 0.000 1.447 80 N CA -0.010 53.028 53.050 -0.020 0.000 0.785 80 N CB -0.092 38.385 38.487 -0.017 0.000 1.458 80 N HN -0.173 nan 8.380 nan 0.000 0.547 81 L N -0.062 121.162 121.223 0.001 0.000 2.201 81 L HA 0.021 4.362 4.340 0.002 0.000 0.212 81 L C 2.112 179.048 176.870 0.109 0.000 1.105 81 L CA 0.779 55.673 54.840 0.090 0.000 0.775 81 L CB -0.133 42.017 42.059 0.151 0.000 0.913 81 L HN 0.248 nan 8.230 nan 0.000 0.440 82 K N 0.730 121.130 120.400 -0.001 0.000 2.002 82 K HA -0.105 4.216 4.320 0.002 0.000 0.209 82 K C 2.102 178.696 176.600 -0.010 0.000 1.048 82 K CA 1.583 57.837 56.287 -0.055 0.000 0.930 82 K CB -0.620 31.734 32.500 -0.244 0.000 0.714 82 K HN 0.291 nan 8.250 nan 0.000 0.438 83 G N -1.099 107.672 108.800 -0.048 0.000 2.448 83 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 83 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 83 G C 1.330 176.154 174.900 -0.128 0.000 1.135 83 G CA 1.153 46.223 45.100 -0.051 0.000 0.784 83 G HN 0.295 nan 8.290 nan 0.000 0.543 84 T N 0.610 115.023 114.554 -0.235 0.000 2.821 84 T HA -0.006 4.345 4.350 0.002 0.000 0.267 84 T C 1.482 175.833 174.700 -0.582 0.000 1.046 84 T CA 0.677 62.452 62.100 -0.542 0.000 1.139 84 T CB -0.239 68.110 68.868 -0.865 0.000 0.871 84 T HN 0.322 nan 8.240 nan 0.000 0.454 85 F N 0.417 120.309 119.950 -0.097 0.000 2.639 85 F HA 0.531 5.059 4.527 0.002 0.000 0.302 85 F C 2.057 177.857 175.800 0.000 0.000 1.097 85 F CA -0.574 57.387 58.000 -0.064 0.000 1.294 85 F CB -0.210 38.729 39.000 -0.101 0.000 1.027 85 F HN 0.063 nan 8.300 nan 0.000 0.550 86 A N 0.395 123.300 122.820 0.142 0.000 1.873 86 A HA -0.224 4.098 4.320 0.002 0.000 0.218 86 A C 2.267 179.921 177.584 0.116 0.000 1.193 86 A CA 2.691 54.815 52.037 0.146 0.000 0.629 86 A CB -1.182 17.877 19.000 0.099 0.000 0.826 86 A HN 0.311 nan 8.150 nan 0.000 0.447 87 T N -0.360 114.242 114.554 0.079 0.000 2.867 87 T HA -0.053 4.298 4.350 0.002 0.000 0.268 87 T C 1.725 176.490 174.700 0.107 0.000 1.057 87 T CA 1.273 63.413 62.100 0.068 0.000 1.136 87 T CB -0.219 68.671 68.868 0.036 0.000 0.874 87 T HN 0.209 nan 8.240 nan 0.000 0.466 88 L N 1.039 122.359 121.223 0.161 0.000 2.156 88 L HA 0.151 4.493 4.340 0.002 0.000 0.208 88 L C 2.604 179.669 176.870 0.326 0.000 1.095 88 L CA 1.256 56.253 54.840 0.261 0.000 0.770 88 L CB -0.924 41.313 42.059 0.297 0.000 0.914 88 L HN 0.172 nan 8.230 nan 0.000 0.439 89 S N -0.909 114.925 115.700 0.223 0.000 2.368 89 S HA -0.152 4.319 4.470 0.002 0.000 0.224 89 S C 1.815 176.499 174.600 0.140 0.000 1.029 89 S CA 1.241 59.580 58.200 0.232 0.000 0.988 89 S CB -0.110 63.232 63.200 0.236 0.000 0.838 89 S HN 0.577 nan 8.310 nan 0.000 0.462 90 E N 0.410 120.661 120.200 0.086 0.000 2.106 90 E HA -0.115 4.236 4.350 0.002 0.000 0.192 90 E C 2.087 178.671 176.600 -0.027 0.000 0.984 90 E CA 1.063 57.468 56.400 0.007 0.000 0.806 90 E CB -0.272 29.439 29.700 0.017 0.000 0.750 90 E HN 0.401 nan 8.360 nan 0.000 0.458 91 L N 0.602 121.843 121.223 0.030 0.000 2.046 91 L HA -0.179 4.162 4.340 0.002 0.000 0.208 91 L C 2.048 178.868 176.870 -0.083 0.000 1.077 91 L CA 1.908 56.734 54.840 -0.024 0.000 0.747 91 L CB -0.262 41.801 42.059 0.007 0.000 0.896 91 L HN 0.074 nan 8.230 nan 0.000 0.432 92 H N -2.441 116.626 119.070 -0.005 0.000 2.423 92 H HA -0.159 4.398 4.556 0.002 0.000 0.297 92 H C 2.267 177.535 175.328 -0.100 0.000 1.075 92 H CA 1.700 57.793 56.048 0.075 0.000 1.342 92 H CB -0.233 29.760 29.762 0.385 0.000 1.395 92 H HN 0.538 nan 8.280 nan 0.000 0.530 93 C N 0.234 119.328 119.300 -0.344 0.000 2.739 93 C HA -0.081 4.381 4.460 0.002 0.000 0.285 93 C C 2.263 176.999 174.990 -0.424 0.000 1.301 93 C CA 0.910 59.461 59.018 -0.778 0.000 1.700 93 C CB -0.439 26.619 27.740 -1.137 0.000 2.147 93 C HN 0.556 nan 8.230 nan 0.000 0.510 94 D N 0.226 120.444 120.400 -0.304 0.000 2.178 94 D HA -0.060 4.581 4.640 0.002 0.000 0.202 94 D C 2.028 178.138 176.300 -0.317 0.000 0.974 94 D CA 1.308 55.188 54.000 -0.201 0.000 0.841 94 D CB -0.195 40.582 40.800 -0.037 0.000 0.953 94 D HN 0.442 nan 8.370 nan 0.000 0.478 95 K N -0.563 119.636 120.400 -0.336 0.000 2.286 95 K HA 0.287 4.608 4.320 0.002 0.000 0.203 95 K C 1.982 178.349 176.600 -0.389 0.000 1.078 95 K CA 0.109 56.218 56.287 -0.296 0.000 0.957 95 K CB 0.191 32.603 32.500 -0.147 0.000 1.018 95 K HN -0.005 nan 8.250 nan 0.000 0.484 96 L N 0.175 121.191 121.223 -0.346 0.000 2.446 96 L HA 0.096 4.437 4.340 0.002 0.000 0.219 96 L C -0.309 176.510 176.870 -0.085 0.000 1.116 96 L CA 0.113 54.828 54.840 -0.208 0.000 0.844 96 L CB -0.410 41.520 42.059 -0.216 0.000 0.970 96 L HN 0.405 nan 8.230 nan 0.000 0.457 97 H N -0.217 118.880 119.070 0.045 0.000 2.677 97 H HA -0.102 4.455 4.556 0.002 0.000 0.321 97 H C -0.445 174.992 175.328 0.181 0.000 1.171 97 H CA 0.153 56.265 56.048 0.107 0.000 1.139 97 H CB -1.940 27.890 29.762 0.113 0.000 1.515 97 H HN 0.041 nan 8.280 nan 0.000 0.423 98 V N 1.250 121.244 119.914 0.133 0.000 2.407 98 V HA 0.084 4.205 4.120 0.002 0.000 0.278 98 V C 0.912 176.975 176.094 -0.052 0.000 1.037 98 V CA -0.676 61.505 62.300 -0.199 0.000 0.900 98 V CB 2.005 33.629 31.823 -0.332 0.000 0.983 98 V HN 0.327 nan 8.190 nan 0.000 0.459 99 D N 6.819 127.168 120.400 -0.084 0.000 2.371 99 D HA 0.184 4.825 4.640 0.002 0.000 0.256 99 D C -1.623 174.363 176.300 -0.524 0.000 1.193 99 D CA -1.925 51.988 54.000 -0.145 0.000 0.881 99 D CB 1.847 42.667 40.800 0.034 0.000 1.143 99 D HN 0.205 nan 8.370 nan 0.000 0.473 100 P HA -0.146 nan 4.420 nan 0.000 0.223 100 P C 0.874 177.853 177.300 -0.534 0.000 1.144 100 P CA 0.817 63.389 63.100 -0.879 0.000 0.783 100 P CB 0.273 31.618 31.700 -0.591 0.000 0.771 101 E N 0.338 120.340 120.200 -0.331 0.000 2.204 101 E HA -0.185 4.166 4.350 0.002 0.000 0.195 101 E C 1.464 177.967 176.600 -0.162 0.000 0.990 101 E CA 1.458 57.758 56.400 -0.167 0.000 0.821 101 E CB -1.063 28.587 29.700 -0.083 0.000 0.750 101 E HN 0.276 nan 8.360 nan 0.000 0.477 102 N N -0.878 117.666 118.700 -0.261 0.000 2.289 102 N HA -0.126 4.616 4.740 0.002 0.000 0.184 102 N C 1.045 176.490 175.510 -0.108 0.000 1.016 102 N CA 1.060 53.999 53.050 -0.186 0.000 0.872 102 N CB -0.179 38.181 38.487 -0.210 0.000 0.973 102 N HN 0.138 nan 8.380 nan 0.000 0.433 103 F N 1.130 121.031 119.950 -0.083 0.000 2.134 103 F HA -0.049 4.480 4.527 0.002 0.000 0.299 103 F C 2.245 178.003 175.800 -0.070 0.000 1.097 103 F CA 0.902 58.843 58.000 -0.098 0.000 1.264 103 F CB -0.619 38.291 39.000 -0.149 0.000 1.001 103 F HN -0.062 nan 8.300 nan 0.000 0.479 104 R N 0.023 120.579 120.500 0.094 0.000 2.075 104 R HA -0.067 4.275 4.340 0.002 0.000 0.232 104 R C 2.283 178.582 176.300 -0.002 0.000 1.126 104 R CA 0.959 57.081 56.100 0.038 0.000 0.963 104 R CB -0.599 29.704 30.300 0.005 0.000 0.858 104 R HN 0.271 nan 8.270 nan 0.000 0.435 105 L N 0.255 121.440 121.223 -0.064 0.000 2.046 105 L HA -0.195 4.146 4.340 0.002 0.000 0.208 105 L C 2.314 179.174 176.870 -0.016 0.000 1.077 105 L CA 0.818 55.563 54.840 -0.159 0.000 0.747 105 L CB -0.495 41.345 42.059 -0.366 0.000 0.896 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.402 121.643 121.223 0.030 0.000 2.012 106 L HA -0.119 4.223 4.340 0.002 0.000 0.210 106 L C 2.409 179.302 176.870 0.038 0.000 1.073 106 L CA 2.233 57.108 54.840 0.058 0.000 0.748 106 L CB -1.172 40.941 42.059 0.089 0.000 0.891 106 L HN 0.162 nan 8.230 nan 0.000 0.431 107 G N -0.597 108.231 108.800 0.048 0.000 2.529 107 G HA2 -0.391 3.570 3.960 0.002 0.000 0.219 107 G HA3 -0.391 3.570 3.960 0.002 0.000 0.219 107 G C 1.484 176.423 174.900 0.065 0.000 1.177 107 G CA 1.111 46.244 45.100 0.055 0.000 0.773 107 G HN 0.481 nan 8.290 nan 0.000 0.573 108 N N 0.189 118.932 118.700 0.070 0.000 2.120 108 N HA -0.086 4.655 4.740 0.002 0.000 0.188 108 N C 2.381 177.946 175.510 0.091 0.000 1.024 108 N CA 1.124 54.229 53.050 0.092 0.000 0.852 108 N CB -0.580 37.962 38.487 0.093 0.000 1.003 108 N HN 0.208 nan 8.380 nan 0.000 0.424 109 V N 1.502 121.473 119.914 0.095 0.000 2.287 109 V HA -0.203 3.918 4.120 0.002 0.000 0.248 109 V C 2.405 178.511 176.094 0.020 0.000 1.053 109 V CA 1.139 63.485 62.300 0.077 0.000 1.027 109 V CB -0.606 31.275 31.823 0.096 0.000 0.646 109 V HN 0.206 nan 8.190 nan 0.000 0.447 110 L N 0.242 121.463 121.223 -0.003 0.000 1.990 110 L HA -0.175 4.166 4.340 0.002 0.000 0.213 110 L C 2.380 179.223 176.870 -0.046 0.000 1.072 110 L CA 2.071 56.879 54.840 -0.054 0.000 0.755 110 L CB -0.657 41.325 42.059 -0.129 0.000 0.889 110 L HN 0.161 nan 8.230 nan 0.000 0.432 111 V N -1.358 118.566 119.914 0.018 0.000 2.392 111 V HA -0.354 3.768 4.120 0.002 0.000 0.249 111 V C 2.652 178.709 176.094 -0.061 0.000 1.059 111 V CA 1.797 64.120 62.300 0.038 0.000 1.051 111 V CB -0.960 30.985 31.823 0.204 0.000 0.658 111 V HN 0.652 nan 8.190 nan 0.000 0.455 112 C N -0.891 118.405 119.300 -0.008 0.000 2.446 112 C HA -0.084 4.377 4.460 0.002 0.000 0.277 112 C C 2.774 177.742 174.990 -0.036 0.000 1.275 112 C CA 0.813 59.825 59.018 -0.010 0.000 1.727 112 C CB -0.676 27.068 27.740 0.005 0.000 2.010 112 C HN 0.439 nan 8.230 nan 0.000 0.486 113 V N 0.893 120.788 119.914 -0.031 0.000 2.295 113 V HA -0.208 3.914 4.120 0.002 0.000 0.246 113 V C 2.320 178.427 176.094 0.022 0.000 1.049 113 V CA 1.872 64.201 62.300 0.049 0.000 1.024 113 V CB -0.553 31.277 31.823 0.011 0.000 0.648 113 V HN 0.547 nan 8.190 nan 0.000 0.447 114 L N -0.077 121.020 121.223 -0.211 0.000 2.079 114 L HA -0.181 4.160 4.340 0.002 0.000 0.210 114 L C 2.686 179.249 176.870 -0.512 0.000 1.081 114 L CA 1.580 56.197 54.840 -0.373 0.000 0.752 114 L CB -0.801 40.834 42.059 -0.706 0.000 0.896 114 L HN 0.379 nan 8.230 nan 0.000 0.433 115 A N -0.723 121.689 122.820 -0.680 0.000 1.898 115 A HA -0.279 4.042 4.320 0.002 0.000 0.216 115 A C 2.141 179.733 177.584 0.014 0.000 1.181 115 A CA 1.744 53.592 52.037 -0.316 0.000 0.620 115 A CB -0.765 18.213 19.000 -0.037 0.000 0.819 115 A HN 0.467 nan 8.150 nan 0.000 0.442 116 H N -0.523 118.501 119.070 -0.077 0.000 2.319 116 H HA -0.169 4.389 4.556 0.002 0.000 0.299 116 H C 1.994 177.251 175.328 -0.118 0.000 1.092 116 H CA 2.310 58.319 56.048 -0.065 0.000 1.302 116 H CB -0.403 29.330 29.762 -0.049 0.000 1.373 116 H HN 0.659 nan 8.280 nan 0.000 0.497 117 H N -1.662 117.263 119.070 -0.241 0.000 2.333 117 H HA -0.069 4.488 4.556 0.002 0.000 0.302 117 H C 1.368 176.442 175.328 -0.423 0.000 1.075 117 H CA 1.469 57.267 56.048 -0.417 0.000 1.348 117 H CB -0.117 29.358 29.762 -0.477 0.000 1.393 117 H HN 0.365 nan 8.280 nan 0.000 0.509 118 F N 0.472 120.415 119.950 -0.013 0.000 2.727 118 F HA 0.166 4.694 4.527 0.002 0.000 0.302 118 F C 1.961 177.795 175.800 0.056 0.000 1.097 118 F CA 0.300 58.315 58.000 0.025 0.000 1.330 118 F CB 0.030 39.070 39.000 0.068 0.000 1.084 118 F HN 0.211 nan 8.300 nan 0.000 0.578 119 G N 2.208 111.102 108.800 0.157 0.000 2.686 119 G HA2 -0.493 3.468 3.960 0.002 0.000 0.359 119 G HA3 -0.493 3.468 3.960 0.002 0.000 0.359 119 G C 1.651 176.666 174.900 0.193 0.000 1.222 119 G CA 1.398 46.577 45.100 0.131 0.000 0.956 119 G HN 0.430 nan 8.290 nan 0.000 0.565 120 K N 0.281 120.764 120.400 0.139 0.000 2.059 120 K HA -0.210 4.111 4.320 0.002 0.000 0.212 120 K C 2.208 178.901 176.600 0.156 0.000 1.050 120 K CA 2.159 58.521 56.287 0.125 0.000 0.927 120 K CB -0.428 32.124 32.500 0.087 0.000 0.714 120 K HN 0.593 nan 8.250 nan 0.000 0.447 121 E N 0.214 120.535 120.200 0.202 0.000 2.219 121 E HA -0.141 4.211 4.350 0.002 0.000 0.198 121 E C 0.052 176.766 176.600 0.190 0.000 0.998 121 E CA 0.627 57.144 56.400 0.196 0.000 0.818 121 E CB -0.068 29.792 29.700 0.267 0.000 0.741 121 E HN 0.279 nan 8.360 nan 0.000 0.477 122 F N 1.988 121.985 119.950 0.079 0.000 2.626 122 F HA 0.095 4.623 4.527 0.002 0.000 0.353 122 F C 0.204 176.037 175.800 0.055 0.000 1.230 122 F CA -0.374 57.654 58.000 0.047 0.000 1.298 122 F CB -0.395 38.652 39.000 0.079 0.000 1.670 122 F HN -0.199 nan 8.300 nan 0.000 0.633 123 T N 1.495 115.973 114.554 -0.127 0.000 2.828 123 T HA 0.235 4.586 4.350 0.002 0.000 0.290 123 T C -1.601 172.978 174.700 -0.202 0.000 1.019 123 T CA -1.558 60.480 62.100 -0.103 0.000 1.031 123 T CB 1.270 70.106 68.868 -0.054 0.000 1.001 123 T HN 0.148 nan 8.240 nan 0.000 0.531 124 P HA -0.056 nan 4.420 nan 0.000 0.216 124 P C -1.462 175.772 177.300 -0.110 0.000 1.157 124 P CA 1.443 64.489 63.100 -0.089 0.000 0.880 124 P CB -1.181 30.499 31.700 -0.033 0.000 0.791 125 P HA -0.081 nan 4.420 nan 0.000 0.218 125 P C 1.558 178.793 177.300 -0.109 0.000 1.149 125 P CA 1.016 64.069 63.100 -0.079 0.000 0.817 125 P CB -0.407 31.259 31.700 -0.056 0.000 0.785 126 V N 0.018 119.827 119.914 -0.176 0.000 2.379 126 V HA -0.223 3.899 4.120 0.002 0.000 0.245 126 V C 2.763 178.688 176.094 -0.281 0.000 1.044 126 V CA 1.734 63.920 62.300 -0.190 0.000 1.036 126 V CB -1.275 30.414 31.823 -0.223 0.000 0.664 126 V HN 0.165 nan 8.190 nan 0.000 0.453 127 Q N 0.465 119.915 119.800 -0.584 0.000 2.096 127 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 127 Q C 2.248 178.223 176.000 -0.041 0.000 0.982 127 Q CA 2.224 57.774 55.803 -0.421 0.000 0.850 127 Q CB -0.332 28.215 28.738 -0.318 0.000 0.901 127 Q HN 0.595 nan 8.270 nan 0.000 0.422 128 A N 1.027 123.813 122.820 -0.057 0.000 1.892 128 A HA -0.229 4.093 4.320 0.002 0.000 0.218 128 A C 2.338 179.923 177.584 0.003 0.000 1.188 128 A CA 2.216 54.247 52.037 -0.010 0.000 0.631 128 A CB -1.231 17.752 19.000 -0.028 0.000 0.822 128 A HN 0.623 nan 8.150 nan 0.000 0.447 129 A N -2.216 120.592 122.820 -0.021 0.000 1.969 129 A HA -0.034 4.287 4.320 0.002 0.000 0.218 129 A C 2.081 179.624 177.584 -0.068 0.000 1.169 129 A CA 1.481 53.479 52.037 -0.066 0.000 0.635 129 A CB -0.691 18.244 19.000 -0.108 0.000 0.810 129 A HN 0.605 nan 8.150 nan 0.000 0.445 130 Y N 0.073 120.386 120.300 0.021 0.000 2.314 130 Y HA -0.147 4.404 4.550 0.002 0.000 0.293 130 Y C 2.768 178.731 175.900 0.105 0.000 1.129 130 Y CA 1.531 59.696 58.100 0.107 0.000 1.201 130 Y CB 0.053 38.663 38.460 0.250 0.000 0.999 130 Y HN 0.320 nan 8.280 nan 0.000 0.541 131 Q N 0.501 120.423 119.800 0.204 0.000 2.124 131 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 131 Q C 1.852 177.903 176.000 0.084 0.000 0.977 131 Q CA 1.437 57.326 55.803 0.143 0.000 0.850 131 Q CB -0.229 28.573 28.738 0.107 0.000 0.901 131 Q HN 0.536 nan 8.270 nan 0.000 0.429 132 K N -0.030 120.394 120.400 0.040 0.000 2.155 132 K HA -0.041 4.280 4.320 0.002 0.000 0.203 132 K C 2.172 178.764 176.600 -0.013 0.000 1.052 132 K CA 0.971 57.262 56.287 0.006 0.000 0.948 132 K CB 0.025 32.515 32.500 -0.016 0.000 0.728 132 K HN -0.037 nan 8.250 nan 0.000 0.448 133 V N 1.517 121.411 119.914 -0.033 0.000 2.323 133 V HA -0.206 3.915 4.120 0.002 0.000 0.244 133 V C 2.404 178.515 176.094 0.029 0.000 1.041 133 V CA 1.693 63.954 62.300 -0.065 0.000 1.025 133 V CB -0.465 31.252 31.823 -0.176 0.000 0.656 133 V HN 0.250 nan 8.190 nan 0.000 0.451 134 V N -0.364 119.632 119.914 0.138 0.000 2.407 134 V HA -0.139 3.983 4.120 0.002 0.000 0.248 134 V C 2.466 178.607 176.094 0.078 0.000 1.055 134 V CA 1.953 64.359 62.300 0.177 0.000 1.049 134 V CB -1.301 30.638 31.823 0.193 0.000 0.662 134 V HN 0.371 nan 8.190 nan 0.000 0.455 135 A N 1.426 124.280 122.820 0.055 0.000 1.873 135 A HA 0.074 4.395 4.320 0.002 0.000 0.215 135 A C 2.448 180.031 177.584 -0.001 0.000 1.186 135 A CA 2.006 54.060 52.037 0.029 0.000 0.616 135 A CB -1.615 17.403 19.000 0.029 0.000 0.823 135 A HN 0.725 nan 8.150 nan 0.000 0.442 136 G N -0.361 108.431 108.800 -0.014 0.000 2.491 136 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 136 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 136 G C 1.532 176.385 174.900 -0.079 0.000 1.180 136 G CA 1.485 46.562 45.100 -0.039 0.000 0.774 136 G HN 0.343 nan 8.290 nan 0.000 0.562 137 V N 1.586 121.429 119.914 -0.118 0.000 2.343 137 V HA -0.126 3.995 4.120 0.002 0.000 0.247 137 V C 3.342 179.241 176.094 -0.325 0.000 1.051 137 V CA 2.026 64.155 62.300 -0.285 0.000 1.036 137 V CB -0.957 30.684 31.823 -0.303 0.000 0.654 137 V HN 0.500 nan 8.190 nan 0.000 0.451 138 A N 0.156 122.880 122.820 -0.160 0.000 1.908 138 A HA -0.257 4.064 4.320 0.002 0.000 0.218 138 A C 2.127 179.677 177.584 -0.057 0.000 1.181 138 A CA 2.139 54.124 52.037 -0.087 0.000 0.627 138 A CB -0.724 18.301 19.000 0.042 0.000 0.818 138 A HN 0.648 nan 8.150 nan 0.000 0.445 139 N N 0.022 118.697 118.700 -0.042 0.000 2.142 139 N HA -0.122 4.619 4.740 0.002 0.000 0.186 139 N C 2.020 177.535 175.510 0.008 0.000 1.023 139 N CA 1.291 54.341 53.050 -0.001 0.000 0.852 139 N CB -0.249 38.239 38.487 0.001 0.000 0.998 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.502 124.292 122.820 -0.051 0.000 1.930 140 A HA -0.040 4.282 4.320 0.002 0.000 0.217 140 A C 2.255 179.848 177.584 0.016 0.000 1.175 140 A CA 0.776 52.816 52.037 0.005 0.000 0.627 140 A CB -0.615 18.418 19.000 0.055 0.000 0.815 140 A HN 0.188 nan 8.150 nan 0.000 0.443 141 L N -1.106 119.985 121.223 -0.220 0.000 2.201 141 L HA -0.135 4.206 4.340 0.002 0.000 0.212 141 L C 2.758 179.661 176.870 0.054 0.000 1.105 141 L CA 0.941 55.584 54.840 -0.327 0.000 0.775 141 L CB -0.198 41.201 42.059 -1.101 0.000 0.913 141 L HN 0.455 nan 8.230 nan 0.000 0.440 142 A N -2.038 120.857 122.820 0.125 0.000 2.195 142 A HA -0.149 4.172 4.320 0.002 0.000 0.210 142 A C 2.072 179.825 177.584 0.282 0.000 1.165 142 A CA 0.242 52.369 52.037 0.150 0.000 0.806 142 A CB -0.692 18.312 19.000 0.008 0.000 0.847 142 A HN 0.487 nan 8.150 nan 0.000 0.482 143 H N 0.897 120.068 119.070 0.169 0.000 2.357 143 H HA -0.135 4.423 4.556 0.002 0.000 0.296 143 H C 0.587 176.034 175.328 0.199 0.000 1.108 143 H CA 1.840 57.977 56.048 0.148 0.000 1.273 143 H CB 0.133 29.953 29.762 0.096 0.000 1.367 143 H HN 0.266 nan 8.280 nan 0.000 0.498 144 K N 0.441 120.852 120.400 0.020 0.000 2.437 144 K HA 0.021 4.343 4.320 0.002 0.000 0.198 144 K C -0.419 176.275 176.600 0.157 0.000 1.024 144 K CA -0.199 56.068 56.287 -0.034 0.000 1.148 144 K CB -0.091 32.410 32.500 0.001 0.000 0.860 144 K HN 0.319 nan 8.250 nan 0.000 0.515 145 Y N 1.577 121.925 120.300 0.081 0.000 2.411 145 Y HA -0.035 4.517 4.550 0.002 0.000 0.333 145 Y C 1.112 177.084 175.900 0.120 0.000 1.186 145 Y CA 0.139 58.297 58.100 0.097 0.000 1.381 145 Y CB 0.512 39.007 38.460 0.059 0.000 1.273 145 Y HN 0.284 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496