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 1xzv_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 0.000 176.112 176.094 0.029 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 2 H N 1.115 120.154 119.070 -0.051 0.000 2.551 2 H HA 0.596 5.153 4.556 0.002 0.000 0.238 2 H C -1.353 173.946 175.328 -0.049 0.000 1.345 2 H CA -0.161 55.861 56.048 -0.043 0.000 1.105 2 H CB 0.251 29.993 29.762 -0.033 0.000 1.805 2 H HN 0.293 nan 8.280 nan 0.000 0.553 3 L N 1.692 122.770 121.223 -0.243 0.000 2.312 3 L HA 0.216 4.558 4.340 0.002 0.000 0.281 3 L C 0.775 177.473 176.870 -0.287 0.000 1.070 3 L CA -0.377 54.306 54.840 -0.261 0.000 0.805 3 L CB 1.770 43.720 42.059 -0.181 0.000 1.174 3 L HN 0.245 nan 8.230 nan 0.000 0.434 4 T N 4.571 118.960 114.554 -0.276 0.000 2.907 4 T HA 0.100 4.451 4.350 0.002 0.000 0.298 4 T C -1.475 173.145 174.700 -0.134 0.000 1.017 4 T CA -0.962 61.018 62.100 -0.200 0.000 1.118 4 T CB 1.160 69.932 68.868 -0.160 0.000 0.948 4 T HN 0.455 nan 8.240 nan 0.000 0.531 5 P HA -0.177 nan 4.420 nan 0.000 0.218 5 P C 1.049 178.306 177.300 -0.071 0.000 1.154 5 P CA 1.361 64.415 63.100 -0.077 0.000 0.872 5 P CB 0.288 31.954 31.700 -0.057 0.000 0.790 6 E N -0.038 120.121 120.200 -0.068 0.000 2.072 6 E HA -0.151 4.201 4.350 0.002 0.000 0.191 6 E C 2.068 178.628 176.600 -0.066 0.000 0.985 6 E CA 1.078 57.444 56.400 -0.057 0.000 0.801 6 E CB -0.748 28.923 29.700 -0.049 0.000 0.750 6 E HN 0.462 nan 8.360 nan 0.000 0.452 7 E N 0.359 120.505 120.200 -0.090 0.000 2.152 7 E HA -0.134 4.217 4.350 0.002 0.000 0.192 7 E C 1.844 178.368 176.600 -0.126 0.000 0.983 7 E CA 0.718 57.053 56.400 -0.107 0.000 0.818 7 E CB 0.006 29.627 29.700 -0.131 0.000 0.758 7 E HN 0.057 nan 8.360 nan 0.000 0.467 8 K N 0.691 121.019 120.400 -0.120 0.000 2.025 8 K HA -0.111 4.210 4.320 0.002 0.000 0.207 8 K C 2.341 178.887 176.600 -0.090 0.000 1.049 8 K CA 1.347 57.561 56.287 -0.121 0.000 0.933 8 K CB -0.207 32.230 32.500 -0.105 0.000 0.714 8 K HN -0.032 nan 8.250 nan 0.000 0.438 9 S N 0.175 115.838 115.700 -0.062 0.000 2.368 9 S HA -0.121 4.350 4.470 0.002 0.000 0.224 9 S C 2.088 176.683 174.600 -0.009 0.000 1.029 9 S CA 1.231 59.413 58.200 -0.030 0.000 0.988 9 S CB -0.302 62.884 63.200 -0.024 0.000 0.838 9 S HN 0.314 nan 8.310 nan 0.000 0.462 10 A N 0.954 123.763 122.820 -0.018 0.000 1.902 10 A HA 0.037 4.359 4.320 0.002 0.000 0.217 10 A C 2.395 180.025 177.584 0.076 0.000 1.181 10 A CA 1.799 53.845 52.037 0.016 0.000 0.623 10 A CB -1.098 17.898 19.000 -0.007 0.000 0.818 10 A HN 0.480 nan 8.150 nan 0.000 0.443 11 V N -0.962 118.936 119.914 -0.026 0.000 2.244 11 V HA -0.217 3.904 4.120 0.002 0.000 0.244 11 V C 2.715 178.890 176.094 0.136 0.000 1.042 11 V CA 2.481 64.709 62.300 -0.120 0.000 1.006 11 V CB -1.243 30.294 31.823 -0.477 0.000 0.641 11 V HN 0.582 nan 8.190 nan 0.000 0.446 12 T N 0.139 114.719 114.554 0.043 0.000 2.624 12 T HA -0.281 4.071 4.350 0.002 0.000 0.268 12 T C 1.921 176.721 174.700 0.167 0.000 1.041 12 T CA 2.146 64.299 62.100 0.090 0.000 1.159 12 T CB -0.413 68.462 68.868 0.011 0.000 0.863 12 T HN 0.574 nan 8.240 nan 0.000 0.434 13 A N 1.028 123.921 122.820 0.121 0.000 1.968 13 A HA 0.080 4.401 4.320 0.002 0.000 0.217 13 A C 2.244 179.895 177.584 0.113 0.000 1.169 13 A CA 0.918 53.019 52.037 0.105 0.000 0.638 13 A CB -0.574 18.463 19.000 0.063 0.000 0.812 13 A HN 0.462 nan 8.150 nan 0.000 0.446 14 L N -1.230 120.079 121.223 0.142 0.000 2.072 14 L HA -0.087 4.254 4.340 0.002 0.000 0.205 14 L C 2.144 179.049 176.870 0.059 0.000 1.079 14 L CA 1.653 56.479 54.840 -0.024 0.000 0.752 14 L CB -1.104 40.934 42.059 -0.035 0.000 0.906 14 L HN 0.748 nan 8.230 nan 0.000 0.436 15 W N 1.156 122.516 121.300 0.100 0.000 2.338 15 W HA -0.209 4.452 4.660 0.002 0.000 0.304 15 W C 1.971 178.559 176.519 0.116 0.000 1.212 15 W CA 1.555 58.991 57.345 0.150 0.000 1.264 15 W CB -0.342 29.244 29.460 0.210 0.000 1.142 15 W HN 0.365 nan 8.180 nan 0.000 0.512 16 G N 0.413 109.321 108.800 0.180 0.000 2.479 16 G HA2 -0.279 3.683 3.960 0.002 0.000 0.220 16 G HA3 -0.279 3.683 3.960 0.002 0.000 0.220 16 G C 1.459 176.375 174.900 0.026 0.000 1.115 16 G CA 0.697 45.850 45.100 0.089 0.000 0.757 16 G HN 0.258 nan 8.290 nan 0.000 0.560 17 K N -0.290 120.139 120.400 0.048 0.000 2.404 17 K HA 0.212 4.533 4.320 0.002 0.000 0.194 17 K C 0.010 176.674 176.600 0.108 0.000 1.023 17 K CA -0.278 56.085 56.287 0.126 0.000 1.094 17 K CB 0.873 33.562 32.500 0.315 0.000 0.841 17 K HN 0.132 nan 8.250 nan 0.000 0.523 18 V N 2.761 122.606 119.914 -0.115 0.000 2.498 18 V HA 0.036 4.157 4.120 0.002 0.000 0.279 18 V C 0.133 176.044 176.094 -0.306 0.000 1.048 18 V CA -0.872 61.245 62.300 -0.304 0.000 0.967 18 V CB 1.135 32.435 31.823 -0.872 0.000 0.988 18 V HN 0.221 nan 8.190 nan 0.000 0.473 19 N N 4.743 123.293 118.700 -0.250 0.000 2.521 19 N HA 0.108 4.849 4.740 0.002 0.000 0.236 19 N C 0.764 176.150 175.510 -0.207 0.000 1.067 19 N CA -0.008 52.934 53.050 -0.181 0.000 0.939 19 N CB 1.539 39.947 38.487 -0.130 0.000 1.201 19 N HN 0.380 nan 8.380 nan 0.000 0.511 20 V N 3.277 123.086 119.914 -0.175 0.000 2.392 20 V HA -0.253 3.868 4.120 0.002 0.000 0.249 20 V C 1.370 177.424 176.094 -0.066 0.000 1.059 20 V CA 1.756 63.990 62.300 -0.111 0.000 1.051 20 V CB -0.433 31.383 31.823 -0.012 0.000 0.658 20 V HN 0.570 nan 8.190 nan 0.000 0.455 21 D N -0.047 120.320 120.400 -0.055 0.000 2.087 21 D HA -0.173 4.468 4.640 0.002 0.000 0.192 21 D C 2.282 178.557 176.300 -0.041 0.000 0.993 21 D CA 1.688 55.668 54.000 -0.034 0.000 0.828 21 D CB -0.189 40.594 40.800 -0.028 0.000 0.968 21 D HN 0.547 nan 8.370 nan 0.000 0.448 22 E N -0.028 120.138 120.200 -0.057 0.000 2.047 22 E HA -0.095 4.256 4.350 0.002 0.000 0.191 22 E C 2.318 178.882 176.600 -0.060 0.000 0.987 22 E CA 0.611 56.986 56.400 -0.040 0.000 0.799 22 E CB -0.006 29.679 29.700 -0.024 0.000 0.752 22 E HN 0.066 nan 8.360 nan 0.000 0.449 23 V N 1.067 120.888 119.914 -0.156 0.000 2.343 23 V HA -0.204 3.917 4.120 0.002 0.000 0.247 23 V C 2.355 178.391 176.094 -0.096 0.000 1.051 23 V CA 2.041 64.219 62.300 -0.203 0.000 1.036 23 V CB -0.950 30.669 31.823 -0.340 0.000 0.654 23 V HN 0.415 nan 8.190 nan 0.000 0.451 24 G N -0.121 108.639 108.800 -0.066 0.000 2.418 24 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 24 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 24 G C 1.612 176.496 174.900 -0.027 0.000 1.158 24 G CA 0.898 45.978 45.100 -0.035 0.000 0.771 24 G HN 0.584 nan 8.290 nan 0.000 0.545 25 G N 0.061 108.849 108.800 -0.020 0.000 2.408 25 G HA2 -0.099 3.862 3.960 0.002 0.000 0.217 25 G HA3 -0.099 3.862 3.960 0.002 0.000 0.217 25 G C 1.549 176.445 174.900 -0.007 0.000 1.150 25 G CA 1.044 46.139 45.100 -0.008 0.000 0.776 25 G HN 0.502 nan 8.290 nan 0.000 0.542 26 E N 0.178 120.377 120.200 -0.002 0.000 2.072 26 E HA 0.041 4.392 4.350 0.002 0.000 0.190 26 E C 2.871 179.467 176.600 -0.006 0.000 0.982 26 E CA 0.644 57.051 56.400 0.012 0.000 0.803 26 E CB -0.100 29.640 29.700 0.066 0.000 0.755 26 E HN 0.329 nan 8.360 nan 0.000 0.453 27 A N 1.139 123.949 122.820 -0.018 0.000 1.865 27 A HA -0.205 4.117 4.320 0.002 0.000 0.217 27 A C 2.131 179.704 177.584 -0.017 0.000 1.191 27 A CA 1.302 53.324 52.037 -0.025 0.000 0.623 27 A CB -0.750 18.220 19.000 -0.050 0.000 0.826 27 A HN 0.327 nan 8.150 nan 0.000 0.444 28 L N -0.088 121.122 121.223 -0.021 0.000 2.083 28 L HA -0.022 4.319 4.340 0.002 0.000 0.209 28 L C 2.454 179.297 176.870 -0.044 0.000 1.083 28 L CA 2.170 56.994 54.840 -0.027 0.000 0.752 28 L CB -0.868 41.174 42.059 -0.028 0.000 0.899 28 L HN 0.342 nan 8.230 nan 0.000 0.433 29 G N -1.151 107.628 108.800 -0.035 0.000 2.404 29 G HA2 -0.244 3.717 3.960 0.002 0.000 0.215 29 G HA3 -0.244 3.717 3.960 0.002 0.000 0.215 29 G C 1.767 176.638 174.900 -0.049 0.000 1.174 29 G CA 0.657 45.735 45.100 -0.038 0.000 0.780 29 G HN 0.330 nan 8.290 nan 0.000 0.537 30 R N -0.577 119.895 120.500 -0.046 0.000 2.096 30 R HA 0.013 4.354 4.340 0.002 0.000 0.235 30 R C 2.502 178.756 176.300 -0.076 0.000 1.127 30 R CA 1.051 57.108 56.100 -0.070 0.000 0.968 30 R CB -0.459 29.802 30.300 -0.066 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 0.964 122.175 121.223 -0.021 0.000 2.012 31 L HA -0.176 4.165 4.340 0.002 0.000 0.210 31 L C 1.898 178.754 176.870 -0.023 0.000 1.073 31 L CA 1.702 56.567 54.840 0.042 0.000 0.748 31 L CB -0.253 41.852 42.059 0.075 0.000 0.891 31 L HN 0.165 nan 8.230 nan 0.000 0.431 32 L N -1.640 119.558 121.223 -0.042 0.000 2.265 32 L HA -0.168 4.173 4.340 0.002 0.000 0.215 32 L C 2.203 179.021 176.870 -0.086 0.000 1.117 32 L CA 0.644 55.457 54.840 -0.046 0.000 0.782 32 L CB -0.413 41.622 42.059 -0.039 0.000 0.914 32 L HN 0.200 nan 8.230 nan 0.000 0.441 33 V N -1.377 118.468 119.914 -0.116 0.000 2.426 33 V HA -0.115 4.006 4.120 0.002 0.000 0.242 33 V C 2.249 178.205 176.094 -0.231 0.000 1.036 33 V CA 0.864 63.082 62.300 -0.136 0.000 1.044 33 V CB 0.421 32.179 31.823 -0.109 0.000 0.688 33 V HN 0.116 nan 8.190 nan 0.000 0.462 34 V N -1.137 118.554 119.914 -0.371 0.000 2.379 34 V HA -0.128 3.993 4.120 0.002 0.000 0.245 34 V C 0.852 176.380 176.094 -0.943 0.000 1.044 34 V CA 1.385 63.284 62.300 -0.669 0.000 1.036 34 V CB -0.625 30.694 31.823 -0.841 0.000 0.664 34 V HN 0.620 nan 8.190 nan 0.000 0.453 35 Y N 0.110 120.162 120.300 -0.414 0.000 2.747 35 Y HA 0.406 4.957 4.550 0.002 0.000 0.362 35 Y C -1.636 173.732 175.900 -0.886 0.000 1.026 35 Y CA -3.302 54.198 58.100 -0.999 0.000 1.135 35 Y CB -0.001 37.771 38.460 -1.147 0.000 1.175 35 Y HN 0.147 nan 8.280 nan 0.000 0.643 36 P HA -0.241 nan 4.420 nan 0.000 0.217 36 P C 1.220 178.515 177.300 -0.009 0.000 1.148 36 P CA 1.949 64.993 63.100 -0.094 0.000 0.834 36 P CB -0.079 31.653 31.700 0.053 0.000 0.783 37 W N 0.624 121.978 121.300 0.090 0.000 2.525 37 W HA -0.056 4.605 4.660 0.002 0.000 0.259 37 W C 1.608 178.153 176.519 0.044 0.000 1.253 37 W CA 1.363 58.731 57.345 0.039 0.000 1.262 37 W CB -2.425 27.048 29.460 0.022 0.000 1.122 37 W HN -0.037 nan 8.180 nan 0.000 0.607 38 T N -1.494 112.970 114.554 -0.149 0.000 3.007 38 T HA -0.174 4.177 4.350 0.002 0.000 0.270 38 T C 1.474 176.325 174.700 0.252 0.000 1.107 38 T CA 1.400 63.570 62.100 0.116 0.000 1.118 38 T CB -0.562 68.361 68.868 0.092 0.000 0.889 38 T HN 0.477 nan 8.240 nan 0.000 0.506 39 Q N 1.068 120.955 119.800 0.144 0.000 2.500 39 Q HA -0.037 4.304 4.340 0.002 0.000 0.213 39 Q C 2.457 178.455 176.000 -0.004 0.000 0.974 39 Q CA 0.748 56.657 55.803 0.177 0.000 0.918 39 Q CB -0.329 28.467 28.738 0.096 0.000 0.980 39 Q HN 0.753 nan 8.270 nan 0.000 0.505 40 R N 0.023 120.407 120.500 -0.193 0.000 2.193 40 R HA -0.123 4.218 4.340 0.002 0.000 0.229 40 R C 0.802 176.746 176.300 -0.594 0.000 1.110 40 R CA 1.310 57.159 56.100 -0.419 0.000 0.988 40 R CB -0.284 29.662 30.300 -0.591 0.000 0.871 40 R HN 0.232 nan 8.270 nan 0.000 0.458 41 F N -0.392 119.278 119.950 -0.466 0.000 2.749 41 F HA 0.290 4.818 4.527 0.002 0.000 0.300 41 F C 0.394 175.526 175.800 -1.113 0.000 1.103 41 F CA -0.275 57.234 58.000 -0.819 0.000 1.342 41 F CB 0.356 38.740 39.000 -1.027 0.000 1.098 41 F HN -0.143 nan 8.300 nan 0.000 0.586 42 F N 0.129 119.946 119.950 -0.222 0.000 2.893 42 F HA 0.296 4.824 4.527 0.002 0.000 0.340 42 F C 1.301 176.943 175.800 -0.264 0.000 1.300 42 F CA -0.471 57.180 58.000 -0.582 0.000 1.227 42 F CB -0.044 38.474 39.000 -0.804 0.000 1.044 42 F HN -0.126 nan 8.300 nan 0.000 0.512 43 E N 0.242 120.422 120.200 -0.033 0.000 2.107 43 E HA -0.145 4.206 4.350 0.002 0.000 0.191 43 E C 2.244 178.916 176.600 0.119 0.000 0.982 43 E CA 1.443 57.865 56.400 0.037 0.000 0.809 43 E CB -0.174 29.526 29.700 0.001 0.000 0.756 43 E HN 0.435 nan 8.360 nan 0.000 0.459 44 S N -0.173 115.629 115.700 0.170 0.000 2.555 44 S HA 0.008 4.479 4.470 0.002 0.000 0.230 44 S C 1.773 176.613 174.600 0.401 0.000 0.978 44 S CA 0.167 58.515 58.200 0.247 0.000 0.934 44 S CB -0.650 62.691 63.200 0.235 0.000 0.766 44 S HN 0.195 nan 8.310 nan 0.000 0.533 45 F N 1.875 121.885 119.950 0.100 0.000 2.367 45 F HA 0.304 4.832 4.527 0.002 0.000 0.298 45 F C 2.070 177.903 175.800 0.054 0.000 1.094 45 F CA 0.218 58.267 58.000 0.083 0.000 1.409 45 F CB 0.026 39.087 39.000 0.102 0.000 1.064 45 F HN 0.604 nan 8.300 nan 0.000 0.528 46 G N 0.162 109.106 108.800 0.239 0.000 2.348 46 G HA2 -0.214 3.747 3.960 0.002 0.000 0.199 46 G HA3 -0.214 3.747 3.960 0.002 0.000 0.199 46 G C -1.517 173.449 174.900 0.110 0.000 1.235 46 G CA -0.441 44.740 45.100 0.136 0.000 1.264 46 G HN 0.064 nan 8.290 nan 0.000 0.543 47 D N 1.361 121.811 120.400 0.083 0.000 2.339 47 D HA 0.580 5.222 4.640 0.002 0.000 0.241 47 D C 1.091 177.428 176.300 0.062 0.000 1.183 47 D CA -0.056 53.980 54.000 0.060 0.000 0.859 47 D CB 0.348 41.173 40.800 0.041 0.000 1.067 47 D HN 0.442 nan 8.370 nan 0.000 0.484 48 L N 2.519 123.777 121.223 0.058 0.000 3.229 48 L HA 0.193 4.534 4.340 0.002 0.000 0.286 48 L C 1.708 178.596 176.870 0.030 0.000 1.239 48 L CA -0.257 54.612 54.840 0.048 0.000 1.035 48 L CB 0.404 42.502 42.059 0.065 0.000 1.408 48 L HN 0.199 nan 8.230 nan 0.000 0.593 49 S N -0.004 115.713 115.700 0.028 0.000 2.419 49 S HA -0.061 4.410 4.470 0.002 0.000 0.233 49 S C 1.047 175.654 174.600 0.011 0.000 1.016 49 S CA 1.534 59.746 58.200 0.020 0.000 0.974 49 S CB -0.234 62.977 63.200 0.019 0.000 0.786 49 S HN 0.692 nan 8.310 nan 0.000 0.492 50 T N -2.734 111.825 114.554 0.008 0.000 2.883 50 T HA 0.442 4.793 4.350 0.002 0.000 0.301 50 T C -2.821 171.875 174.700 -0.008 0.000 1.158 50 T CA -1.900 60.199 62.100 -0.002 0.000 1.007 50 T CB 1.804 70.671 68.868 -0.001 0.000 1.186 50 T HN -0.298 nan 8.240 nan 0.000 0.499 51 P HA -0.132 nan 4.420 nan 0.000 0.214 51 P C 1.175 178.464 177.300 -0.019 0.000 1.163 51 P CA 1.413 64.496 63.100 -0.028 0.000 0.889 51 P CB -0.054 31.624 31.700 -0.037 0.000 0.790 52 D N -0.046 120.345 120.400 -0.015 0.000 2.116 52 D HA -0.187 4.454 4.640 0.002 0.000 0.193 52 D C 1.910 178.208 176.300 -0.003 0.000 0.998 52 D CA 1.749 55.742 54.000 -0.010 0.000 0.836 52 D CB -0.798 39.996 40.800 -0.009 0.000 0.951 52 D HN 0.155 nan 8.370 nan 0.000 0.449 53 A N 0.971 123.792 122.820 0.002 0.000 1.969 53 A HA -0.046 4.276 4.320 0.002 0.000 0.218 53 A C 2.593 180.187 177.584 0.017 0.000 1.169 53 A CA 0.873 52.916 52.037 0.011 0.000 0.635 53 A CB -0.491 18.518 19.000 0.016 0.000 0.810 53 A HN 0.155 nan 8.150 nan 0.000 0.445 54 V N -0.167 119.753 119.914 0.010 0.000 2.273 54 V HA -0.206 3.915 4.120 0.002 0.000 0.242 54 V C 2.591 178.689 176.094 0.007 0.000 1.035 54 V CA 1.756 64.064 62.300 0.013 0.000 1.013 54 V CB -0.658 31.163 31.823 -0.003 0.000 0.652 54 V HN 0.466 nan 8.190 nan 0.000 0.452 55 M N 0.858 120.455 119.600 -0.005 0.000 2.195 55 M HA -0.119 4.362 4.480 0.002 0.000 0.260 55 M C 2.178 178.476 176.300 -0.002 0.000 1.066 55 M CA 2.101 57.396 55.300 -0.008 0.000 1.089 55 M CB -1.876 30.715 32.600 -0.015 0.000 1.377 55 M HN 0.455 nan 8.290 nan 0.000 0.411 56 G N -0.089 108.711 108.800 0.001 0.000 2.494 56 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 56 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 56 G C 0.844 175.747 174.900 0.004 0.000 1.140 56 G CA -0.167 44.933 45.100 0.001 0.000 0.801 56 G HN 0.448 nan 8.290 nan 0.000 0.536 57 N N 1.686 120.395 118.700 0.015 0.000 2.414 57 N HA 0.034 4.775 4.740 0.002 0.000 0.268 57 N C -1.179 174.331 175.510 0.001 0.000 1.286 57 N CA -1.170 51.892 53.050 0.020 0.000 0.896 57 N CB 1.854 40.375 38.487 0.058 0.000 1.093 57 N HN 0.055 nan 8.380 nan 0.000 0.480 58 P HA -0.071 nan 4.420 nan 0.000 0.225 58 P C 0.808 178.056 177.300 -0.086 0.000 1.156 58 P CA 0.990 64.065 63.100 -0.041 0.000 0.787 58 P CB 0.477 32.153 31.700 -0.041 0.000 0.802 59 K N -0.276 120.034 120.400 -0.149 0.000 2.155 59 K HA -0.017 4.304 4.320 0.002 0.000 0.203 59 K C 2.012 178.423 176.600 -0.316 0.000 1.052 59 K CA 0.732 56.779 56.287 -0.399 0.000 0.948 59 K CB -0.299 31.797 32.500 -0.673 0.000 0.728 59 K HN -0.030 nan 8.250 nan 0.000 0.448 60 V N 1.207 121.113 119.914 -0.015 0.000 2.283 60 V HA -0.224 3.897 4.120 0.002 0.000 0.243 60 V C 1.876 178.013 176.094 0.073 0.000 1.039 60 V CA 1.691 64.074 62.300 0.139 0.000 1.016 60 V CB -0.208 31.678 31.823 0.105 0.000 0.650 60 V HN 0.196 nan 8.190 nan 0.000 0.449 61 K N 0.585 120.998 120.400 0.021 0.000 2.057 61 K HA -0.088 4.233 4.320 0.002 0.000 0.207 61 K C 2.147 178.755 176.600 0.014 0.000 1.049 61 K CA 1.616 57.909 56.287 0.010 0.000 0.931 61 K CB -0.626 31.872 32.500 -0.004 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N -0.169 122.655 122.820 0.006 0.000 1.968 62 A HA -0.158 4.163 4.320 0.002 0.000 0.217 62 A C 1.962 179.588 177.584 0.069 0.000 1.169 62 A CA 1.585 53.630 52.037 0.014 0.000 0.638 62 A CB -0.621 18.367 19.000 -0.020 0.000 0.812 62 A HN 0.398 nan 8.150 nan 0.000 0.446 63 H N -0.218 118.861 119.070 0.014 0.000 2.395 63 H HA 0.033 4.590 4.556 0.002 0.000 0.299 63 H C 2.149 177.534 175.328 0.095 0.000 1.070 63 H CA 1.578 57.692 56.048 0.110 0.000 1.356 63 H CB -0.489 29.441 29.762 0.281 0.000 1.401 63 H HN 0.326 nan 8.280 nan 0.000 0.524 64 G N 0.564 109.367 108.800 0.005 0.000 2.440 64 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 64 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 64 G C 1.710 176.586 174.900 -0.040 0.000 1.154 64 G CA 0.793 45.868 45.100 -0.042 0.000 0.767 64 G HN 0.403 nan 8.290 nan 0.000 0.552 65 K N 0.676 121.068 120.400 -0.013 0.000 2.217 65 K HA -0.025 4.297 4.320 0.002 0.000 0.202 65 K C 2.354 178.968 176.600 0.023 0.000 1.051 65 K CA 1.262 57.555 56.287 0.010 0.000 0.952 65 K CB -0.154 32.354 32.500 0.013 0.000 0.736 65 K HN 0.347 nan 8.250 nan 0.000 0.453 66 K N 0.372 120.768 120.400 -0.007 0.000 2.062 66 K HA -0.052 4.269 4.320 0.002 0.000 0.205 66 K C 1.931 178.537 176.600 0.009 0.000 1.051 66 K CA 0.762 57.056 56.287 0.012 0.000 0.941 66 K CB 0.150 32.664 32.500 0.023 0.000 0.719 66 K HN -0.072 nan 8.250 nan 0.000 0.440 67 V N 1.697 121.557 119.914 -0.089 0.000 2.270 67 V HA -0.243 3.879 4.120 0.002 0.000 0.245 67 V C 2.328 178.482 176.094 0.100 0.000 1.043 67 V CA 1.339 63.622 62.300 -0.028 0.000 1.014 67 V CB -0.294 31.441 31.823 -0.147 0.000 0.645 67 V HN 0.406 nan 8.190 nan 0.000 0.447 68 L N 0.287 121.569 121.223 0.098 0.000 2.201 68 L HA -0.080 4.262 4.340 0.002 0.000 0.212 68 L C 2.479 179.549 176.870 0.333 0.000 1.105 68 L CA 2.018 56.990 54.840 0.219 0.000 0.775 68 L CB -1.635 40.513 42.059 0.148 0.000 0.913 68 L HN 0.481 nan 8.230 nan 0.000 0.440 69 G N -0.344 108.585 108.800 0.216 0.000 2.480 69 G HA2 -0.285 3.676 3.960 0.002 0.000 0.216 69 G HA3 -0.285 3.676 3.960 0.002 0.000 0.216 69 G C 1.728 176.768 174.900 0.234 0.000 1.200 69 G CA 0.948 46.171 45.100 0.205 0.000 0.782 69 G HN 0.480 nan 8.290 nan 0.000 0.554 70 A N 0.187 123.140 122.820 0.221 0.000 1.933 70 A HA 0.049 4.370 4.320 0.002 0.000 0.218 70 A C 2.196 179.990 177.584 0.349 0.000 1.175 70 A CA 1.669 53.854 52.037 0.246 0.000 0.628 70 A CB -0.547 18.609 19.000 0.259 0.000 0.814 70 A HN 0.477 nan 8.150 nan 0.000 0.444 71 F N 0.615 120.686 119.950 0.201 0.000 2.075 71 F HA -0.153 4.375 4.527 0.002 0.000 0.297 71 F C 2.663 178.539 175.800 0.126 0.000 1.113 71 F CA 1.912 60.012 58.000 0.168 0.000 1.218 71 F CB -0.447 38.597 39.000 0.074 0.000 0.984 71 F HN 0.225 nan 8.300 nan 0.000 0.472 72 S N 0.257 116.205 115.700 0.412 0.000 2.365 72 S HA -0.261 4.210 4.470 0.002 0.000 0.225 72 S C 1.716 176.382 174.600 0.109 0.000 1.039 72 S CA 2.088 60.496 58.200 0.348 0.000 1.033 72 S CB -0.696 62.874 63.200 0.618 0.000 0.887 72 S HN 0.545 nan 8.310 nan 0.000 0.447 73 D N 0.368 120.838 120.400 0.115 0.000 2.218 73 D HA 0.013 4.655 4.640 0.002 0.000 0.204 73 D C 1.987 178.289 176.300 0.004 0.000 0.976 73 D CA 1.087 55.123 54.000 0.061 0.000 0.853 73 D CB -0.921 39.902 40.800 0.038 0.000 0.939 73 D HN 0.543 nan 8.370 nan 0.000 0.481 74 G N 0.441 109.186 108.800 -0.091 0.000 2.448 74 G HA2 -0.140 3.822 3.960 0.002 0.000 0.218 74 G HA3 -0.140 3.822 3.960 0.002 0.000 0.218 74 G C 1.560 176.378 174.900 -0.136 0.000 1.135 74 G CA -0.012 44.992 45.100 -0.159 0.000 0.784 74 G HN 0.275 nan 8.290 nan 0.000 0.543 75 L N 0.522 121.584 121.223 -0.267 0.000 2.549 75 L HA 0.088 4.429 4.340 0.002 0.000 0.229 75 L C 2.855 179.613 176.870 -0.187 0.000 1.158 75 L CA 0.526 55.173 54.840 -0.322 0.000 0.842 75 L CB -0.057 41.699 42.059 -0.505 0.000 0.952 75 L HN 0.312 nan 8.230 nan 0.000 0.452 76 A N -1.459 121.294 122.820 -0.111 0.000 2.267 76 A HA 0.021 4.342 4.320 0.002 0.000 0.213 76 A C 0.537 177.821 177.584 -0.500 0.000 1.192 76 A CA 0.242 52.137 52.037 -0.236 0.000 0.851 76 A CB -0.317 18.558 19.000 -0.209 0.000 0.881 76 A HN 0.484 nan 8.150 nan 0.000 0.494 77 H N -1.421 117.551 119.070 -0.163 0.000 2.676 77 H HA 0.303 4.861 4.556 0.002 0.000 0.238 77 H C 0.564 175.806 175.328 -0.143 0.000 1.276 77 H CA -0.619 55.337 56.048 -0.153 0.000 0.983 77 H CB 0.170 29.817 29.762 -0.191 0.000 2.000 77 H HN 0.154 nan 8.280 nan 0.000 0.584 78 L N 0.705 121.884 121.223 -0.072 0.000 2.450 78 L HA -0.093 4.248 4.340 0.002 0.000 0.224 78 L C 0.819 177.652 176.870 -0.063 0.000 1.149 78 L CA 1.515 56.301 54.840 -0.090 0.000 0.816 78 L CB -0.082 41.896 42.059 -0.136 0.000 0.932 78 L HN 0.427 nan 8.230 nan 0.000 0.449 79 D N -1.667 118.703 120.400 -0.050 0.000 2.349 79 D HA 0.053 4.694 4.640 0.002 0.000 0.214 79 D C 0.336 176.620 176.300 -0.027 0.000 1.063 79 D CA 0.255 54.232 54.000 -0.039 0.000 0.847 79 D CB 0.235 41.007 40.800 -0.045 0.000 0.933 79 D HN 0.218 nan 8.370 nan 0.000 0.513 80 N N 0.479 119.169 118.700 -0.017 0.000 2.725 80 N HA 0.066 4.807 4.740 0.002 0.000 0.225 80 N C 0.611 176.102 175.510 -0.033 0.000 1.465 80 N CA -0.014 53.022 53.050 -0.024 0.000 0.830 80 N CB -0.074 38.401 38.487 -0.019 0.000 1.460 80 N HN -0.157 nan 8.380 nan 0.000 0.538 81 L N -0.057 121.161 121.223 -0.008 0.000 2.141 81 L HA -0.028 4.313 4.340 0.002 0.000 0.209 81 L C 2.093 179.019 176.870 0.093 0.000 1.094 81 L CA 0.838 55.721 54.840 0.071 0.000 0.763 81 L CB -0.154 41.978 42.059 0.122 0.000 0.908 81 L HN 0.241 nan 8.230 nan 0.000 0.437 82 K N 0.702 121.100 120.400 -0.004 0.000 1.991 82 K HA -0.138 4.183 4.320 0.002 0.000 0.212 82 K C 2.045 178.632 176.600 -0.021 0.000 1.049 82 K CA 1.723 57.974 56.287 -0.061 0.000 0.932 82 K CB -0.768 31.594 32.500 -0.231 0.000 0.717 82 K HN 0.295 nan 8.250 nan 0.000 0.441 83 G N -1.267 107.499 108.800 -0.056 0.000 2.448 83 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 83 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 83 G C 1.350 176.169 174.900 -0.135 0.000 1.135 83 G CA 1.199 46.264 45.100 -0.058 0.000 0.784 83 G HN 0.316 nan 8.290 nan 0.000 0.543 84 T N 0.593 115.003 114.554 -0.241 0.000 2.857 84 T HA 0.004 4.355 4.350 0.002 0.000 0.266 84 T C 1.395 175.735 174.700 -0.600 0.000 1.048 84 T CA 0.633 62.403 62.100 -0.549 0.000 1.139 84 T CB -0.230 68.139 68.868 -0.832 0.000 0.874 84 T HN 0.310 nan 8.240 nan 0.000 0.455 85 F N 0.462 120.353 119.950 -0.099 0.000 2.647 85 F HA 0.537 5.065 4.527 0.002 0.000 0.300 85 F C 1.973 177.773 175.800 -0.001 0.000 1.106 85 F CA -0.647 57.314 58.000 -0.065 0.000 1.313 85 F CB -0.211 38.730 39.000 -0.098 0.000 1.007 85 F HN 0.064 nan 8.300 nan 0.000 0.536 86 A N 0.331 123.232 122.820 0.135 0.000 1.873 86 A HA -0.206 4.115 4.320 0.002 0.000 0.218 86 A C 2.275 179.927 177.584 0.114 0.000 1.193 86 A CA 2.633 54.757 52.037 0.145 0.000 0.629 86 A CB -1.124 17.940 19.000 0.106 0.000 0.826 86 A HN 0.324 nan 8.150 nan 0.000 0.447 87 T N -0.249 114.352 114.554 0.077 0.000 2.821 87 T HA -0.072 4.279 4.350 0.002 0.000 0.267 87 T C 1.748 176.511 174.700 0.105 0.000 1.046 87 T CA 1.302 63.441 62.100 0.064 0.000 1.139 87 T CB -0.261 68.627 68.868 0.032 0.000 0.871 87 T HN 0.197 nan 8.240 nan 0.000 0.454 88 L N 1.209 122.529 121.223 0.161 0.000 2.093 88 L HA 0.092 4.433 4.340 0.002 0.000 0.208 88 L C 2.670 179.728 176.870 0.314 0.000 1.085 88 L CA 1.312 56.309 54.840 0.262 0.000 0.755 88 L CB -1.079 41.167 42.059 0.312 0.000 0.904 88 L HN 0.201 nan 8.230 nan 0.000 0.435 89 S N -0.727 115.102 115.700 0.215 0.000 2.356 89 S HA -0.200 4.271 4.470 0.002 0.000 0.223 89 S C 1.828 176.503 174.600 0.126 0.000 1.032 89 S CA 1.557 59.885 58.200 0.214 0.000 1.005 89 S CB -0.145 63.189 63.200 0.223 0.000 0.867 89 S HN 0.607 nan 8.310 nan 0.000 0.449 90 E N 0.409 120.652 120.200 0.073 0.000 2.106 90 E HA -0.126 4.225 4.350 0.002 0.000 0.192 90 E C 2.127 178.703 176.600 -0.040 0.000 0.984 90 E CA 1.128 57.525 56.400 -0.005 0.000 0.806 90 E CB -0.314 29.391 29.700 0.007 0.000 0.750 90 E HN 0.419 nan 8.360 nan 0.000 0.458 91 L N 0.748 121.978 121.223 0.011 0.000 2.046 91 L HA -0.185 4.157 4.340 0.002 0.000 0.208 91 L C 2.043 178.844 176.870 -0.116 0.000 1.077 91 L CA 1.971 56.782 54.840 -0.048 0.000 0.747 91 L CB -0.334 41.711 42.059 -0.023 0.000 0.896 91 L HN 0.067 nan 8.230 nan 0.000 0.432 92 H N -2.280 116.779 119.070 -0.019 0.000 2.387 92 H HA -0.170 4.387 4.556 0.002 0.000 0.299 92 H C 2.319 177.580 175.328 -0.111 0.000 1.090 92 H CA 1.825 57.913 56.048 0.067 0.000 1.332 92 H CB -0.326 29.665 29.762 0.380 0.000 1.386 92 H HN 0.549 nan 8.280 nan 0.000 0.516 93 C N 0.325 119.406 119.300 -0.366 0.000 2.675 93 C HA -0.096 4.366 4.460 0.002 0.000 0.285 93 C C 2.281 177.010 174.990 -0.435 0.000 1.282 93 C CA 1.059 59.621 59.018 -0.760 0.000 1.708 93 C CB -0.479 26.619 27.740 -1.069 0.000 2.134 93 C HN 0.568 nan 8.230 nan 0.000 0.494 94 D N 0.096 120.307 120.400 -0.315 0.000 2.178 94 D HA -0.052 4.590 4.640 0.002 0.000 0.202 94 D C 2.032 178.138 176.300 -0.323 0.000 0.974 94 D CA 1.266 55.141 54.000 -0.207 0.000 0.841 94 D CB -0.188 40.589 40.800 -0.038 0.000 0.953 94 D HN 0.435 nan 8.370 nan 0.000 0.478 95 K N -0.626 119.565 120.400 -0.348 0.000 2.344 95 K HA 0.289 4.610 4.320 0.002 0.000 0.200 95 K C 1.970 178.350 176.600 -0.367 0.000 1.132 95 K CA 0.120 56.234 56.287 -0.287 0.000 0.935 95 K CB 0.212 32.622 32.500 -0.149 0.000 1.089 95 K HN 0.003 nan 8.250 nan 0.000 0.496 96 L N 0.044 121.059 121.223 -0.346 0.000 2.375 96 L HA 0.112 4.453 4.340 0.002 0.000 0.215 96 L C -0.281 176.536 176.870 -0.089 0.000 1.108 96 L CA 0.125 54.842 54.840 -0.205 0.000 0.830 96 L CB -0.393 41.541 42.059 -0.208 0.000 0.959 96 L HN 0.381 nan 8.230 nan 0.000 0.457 97 H N -0.393 118.711 119.070 0.056 0.000 2.756 97 H HA -0.100 4.457 4.556 0.002 0.000 0.315 97 H C -0.407 175.041 175.328 0.201 0.000 1.210 97 H CA 0.156 56.276 56.048 0.119 0.000 1.150 97 H CB -2.002 27.826 29.762 0.110 0.000 1.463 97 H HN 0.060 nan 8.280 nan 0.000 0.427 98 V N 1.336 121.352 119.914 0.170 0.000 2.432 98 V HA 0.068 4.189 4.120 0.002 0.000 0.275 98 V C 0.975 177.064 176.094 -0.008 0.000 1.043 98 V CA -0.588 61.653 62.300 -0.099 0.000 0.925 98 V CB 1.879 33.551 31.823 -0.251 0.000 0.985 98 V HN 0.301 nan 8.190 nan 0.000 0.466 99 D N 7.040 127.427 120.400 -0.022 0.000 2.417 99 D HA 0.154 4.795 4.640 0.002 0.000 0.250 99 D C -1.592 174.400 176.300 -0.513 0.000 1.166 99 D CA -1.894 52.028 54.000 -0.131 0.000 0.881 99 D CB 1.856 42.668 40.800 0.020 0.000 1.164 99 D HN 0.212 nan 8.370 nan 0.000 0.467 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.889 177.895 177.300 -0.491 0.000 1.144 100 P CA 0.788 63.403 63.100 -0.808 0.000 0.783 100 P CB 0.278 31.686 31.700 -0.486 0.000 0.771 101 E N 0.317 120.335 120.200 -0.303 0.000 2.209 101 E HA -0.200 4.151 4.350 0.002 0.000 0.196 101 E C 1.510 178.014 176.600 -0.160 0.000 0.993 101 E CA 1.497 57.803 56.400 -0.155 0.000 0.819 101 E CB -1.104 28.553 29.700 -0.072 0.000 0.745 101 E HN 0.278 nan 8.360 nan 0.000 0.477 102 N N -1.010 117.529 118.700 -0.269 0.000 2.149 102 N HA -0.142 4.599 4.740 0.002 0.000 0.188 102 N C 1.177 176.618 175.510 -0.116 0.000 1.019 102 N CA 1.278 54.204 53.050 -0.207 0.000 0.857 102 N CB -0.213 38.103 38.487 -0.286 0.000 0.997 102 N HN 0.147 nan 8.380 nan 0.000 0.426 103 F N 0.985 120.884 119.950 -0.085 0.000 2.171 103 F HA -0.030 4.498 4.527 0.002 0.000 0.300 103 F C 2.258 178.014 175.800 -0.075 0.000 1.090 103 F CA 0.840 58.779 58.000 -0.103 0.000 1.293 103 F CB -0.592 38.317 39.000 -0.152 0.000 1.013 103 F HN -0.066 nan 8.300 nan 0.000 0.486 104 R N 0.033 120.583 120.500 0.084 0.000 2.073 104 R HA -0.044 4.297 4.340 0.002 0.000 0.229 104 R C 2.302 178.598 176.300 -0.007 0.000 1.120 104 R CA 0.896 57.015 56.100 0.032 0.000 0.967 104 R CB -0.603 29.698 30.300 0.000 0.000 0.862 104 R HN 0.254 nan 8.270 nan 0.000 0.436 105 L N 0.288 121.470 121.223 -0.069 0.000 2.012 105 L HA -0.217 4.124 4.340 0.002 0.000 0.210 105 L C 2.341 179.195 176.870 -0.027 0.000 1.073 105 L CA 1.000 55.744 54.840 -0.160 0.000 0.748 105 L CB -0.499 41.366 42.059 -0.322 0.000 0.891 105 L HN 0.223 nan 8.230 nan 0.000 0.431 106 L N 0.256 121.490 121.223 0.018 0.000 2.046 106 L HA -0.100 4.241 4.340 0.002 0.000 0.208 106 L C 2.388 179.273 176.870 0.024 0.000 1.077 106 L CA 2.114 56.979 54.840 0.043 0.000 0.747 106 L CB -1.046 41.052 42.059 0.065 0.000 0.896 106 L HN 0.159 nan 8.230 nan 0.000 0.432 107 G N -0.613 108.208 108.800 0.035 0.000 2.491 107 G HA2 -0.369 3.593 3.960 0.002 0.000 0.218 107 G HA3 -0.369 3.593 3.960 0.002 0.000 0.218 107 G C 1.470 176.407 174.900 0.061 0.000 1.180 107 G CA 1.048 46.175 45.100 0.045 0.000 0.774 107 G HN 0.460 nan 8.290 nan 0.000 0.562 108 N N 0.191 118.931 118.700 0.066 0.000 2.142 108 N HA -0.082 4.659 4.740 0.002 0.000 0.186 108 N C 2.382 177.945 175.510 0.089 0.000 1.023 108 N CA 1.068 54.171 53.050 0.089 0.000 0.852 108 N CB -0.622 37.918 38.487 0.088 0.000 0.998 108 N HN 0.187 nan 8.380 nan 0.000 0.424 109 V N 1.568 121.537 119.914 0.091 0.000 2.287 109 V HA -0.211 3.910 4.120 0.002 0.000 0.248 109 V C 2.408 178.515 176.094 0.021 0.000 1.053 109 V CA 1.181 63.525 62.300 0.074 0.000 1.027 109 V CB -0.600 31.278 31.823 0.090 0.000 0.646 109 V HN 0.213 nan 8.190 nan 0.000 0.447 110 L N 0.192 121.413 121.223 -0.003 0.000 1.990 110 L HA -0.181 4.160 4.340 0.002 0.000 0.213 110 L C 2.381 179.228 176.870 -0.039 0.000 1.072 110 L CA 2.073 56.884 54.840 -0.048 0.000 0.755 110 L CB -0.710 41.276 42.059 -0.121 0.000 0.889 110 L HN 0.163 nan 8.230 nan 0.000 0.432 111 V N -1.283 118.646 119.914 0.025 0.000 2.392 111 V HA -0.356 3.765 4.120 0.002 0.000 0.249 111 V C 2.638 178.703 176.094 -0.048 0.000 1.059 111 V CA 1.836 64.165 62.300 0.049 0.000 1.051 111 V CB -0.914 31.033 31.823 0.207 0.000 0.658 111 V HN 0.654 nan 8.190 nan 0.000 0.455 112 C N -0.917 118.384 119.300 0.001 0.000 2.440 112 C HA -0.071 4.390 4.460 0.002 0.000 0.278 112 C C 2.753 177.724 174.990 -0.031 0.000 1.295 112 C CA 0.637 59.651 59.018 -0.007 0.000 1.738 112 C CB -0.708 27.037 27.740 0.009 0.000 1.987 112 C HN 0.439 nan 8.230 nan 0.000 0.492 113 V N 0.976 120.875 119.914 -0.024 0.000 2.343 113 V HA -0.214 3.907 4.120 0.002 0.000 0.247 113 V C 2.342 178.461 176.094 0.041 0.000 1.051 113 V CA 1.825 64.163 62.300 0.063 0.000 1.036 113 V CB -0.569 31.269 31.823 0.026 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N -0.056 121.045 121.223 -0.204 0.000 2.042 114 L HA -0.183 4.158 4.340 0.002 0.000 0.210 114 L C 2.692 179.267 176.870 -0.493 0.000 1.076 114 L CA 1.628 56.243 54.840 -0.374 0.000 0.749 114 L CB -0.763 40.866 42.059 -0.717 0.000 0.893 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -0.798 121.616 122.820 -0.678 0.000 1.898 115 A HA -0.282 4.039 4.320 0.002 0.000 0.216 115 A C 2.134 179.725 177.584 0.010 0.000 1.181 115 A CA 1.760 53.611 52.037 -0.310 0.000 0.620 115 A CB -0.776 18.194 19.000 -0.051 0.000 0.819 115 A HN 0.483 nan 8.150 nan 0.000 0.442 116 H N -0.542 118.482 119.070 -0.078 0.000 2.319 116 H HA -0.170 4.387 4.556 0.002 0.000 0.299 116 H C 1.995 177.243 175.328 -0.132 0.000 1.092 116 H CA 2.322 58.326 56.048 -0.073 0.000 1.302 116 H CB -0.394 29.330 29.762 -0.062 0.000 1.373 116 H HN 0.651 nan 8.280 nan 0.000 0.497 117 H N -1.624 117.290 119.070 -0.260 0.000 2.333 117 H HA -0.070 4.487 4.556 0.002 0.000 0.302 117 H C 1.380 176.435 175.328 -0.454 0.000 1.075 117 H CA 1.525 57.310 56.048 -0.437 0.000 1.348 117 H CB -0.121 29.341 29.762 -0.500 0.000 1.393 117 H HN 0.377 nan 8.280 nan 0.000 0.509 118 F N 0.347 120.288 119.950 -0.014 0.000 2.727 118 F HA 0.171 4.699 4.527 0.002 0.000 0.302 118 F C 1.982 177.812 175.800 0.051 0.000 1.097 118 F CA 0.304 58.316 58.000 0.021 0.000 1.330 118 F CB 0.065 39.103 39.000 0.064 0.000 1.084 118 F HN 0.210 nan 8.300 nan 0.000 0.578 119 G N 2.078 110.972 108.800 0.156 0.000 2.686 119 G HA2 -0.486 3.475 3.960 0.002 0.000 0.359 119 G HA3 -0.486 3.475 3.960 0.002 0.000 0.359 119 G C 1.637 176.652 174.900 0.191 0.000 1.222 119 G CA 1.373 46.551 45.100 0.130 0.000 0.956 119 G HN 0.387 nan 8.290 nan 0.000 0.565 120 K N 0.298 120.781 120.400 0.138 0.000 2.052 120 K HA -0.247 4.074 4.320 0.002 0.000 0.215 120 K C 2.244 178.935 176.600 0.151 0.000 1.053 120 K CA 2.098 58.459 56.287 0.122 0.000 0.934 120 K CB -0.433 32.120 32.500 0.088 0.000 0.717 120 K HN 0.615 nan 8.250 nan 0.000 0.450 121 E N 0.218 120.536 120.200 0.196 0.000 2.160 121 E HA -0.138 4.214 4.350 0.002 0.000 0.195 121 E C 0.209 176.923 176.600 0.191 0.000 0.991 121 E CA 0.565 57.079 56.400 0.191 0.000 0.810 121 E CB -0.065 29.789 29.700 0.257 0.000 0.742 121 E HN 0.217 nan 8.360 nan 0.000 0.466 122 F N 2.055 122.053 119.950 0.081 0.000 2.640 122 F HA 0.077 4.605 4.527 0.002 0.000 0.354 122 F C 0.291 176.125 175.800 0.056 0.000 1.213 122 F CA -0.310 57.719 58.000 0.050 0.000 1.314 122 F CB -0.461 38.588 39.000 0.081 0.000 1.679 122 F HN -0.195 nan 8.300 nan 0.000 0.622 123 T N 1.349 115.839 114.554 -0.106 0.000 2.813 123 T HA 0.204 4.556 4.350 0.002 0.000 0.297 123 T C -1.555 173.026 174.700 -0.197 0.000 1.036 123 T CA -1.486 60.557 62.100 -0.094 0.000 1.044 123 T CB 1.203 70.040 68.868 -0.052 0.000 0.993 123 T HN 0.150 nan 8.240 nan 0.000 0.535 124 P HA -0.048 nan 4.420 nan 0.000 0.215 124 P C -1.459 175.774 177.300 -0.111 0.000 1.157 124 P CA 1.435 64.482 63.100 -0.088 0.000 0.874 124 P CB -1.238 30.443 31.700 -0.031 0.000 0.790 125 P HA -0.075 nan 4.420 nan 0.000 0.219 125 P C 1.587 178.820 177.300 -0.111 0.000 1.150 125 P CA 0.970 64.022 63.100 -0.080 0.000 0.814 125 P CB -0.439 31.228 31.700 -0.055 0.000 0.787 126 V N 0.121 119.928 119.914 -0.178 0.000 2.379 126 V HA -0.231 3.890 4.120 0.002 0.000 0.245 126 V C 2.781 178.694 176.094 -0.302 0.000 1.044 126 V CA 1.787 63.966 62.300 -0.202 0.000 1.036 126 V CB -1.273 30.411 31.823 -0.232 0.000 0.664 126 V HN 0.173 nan 8.190 nan 0.000 0.453 127 Q N 0.393 119.846 119.800 -0.578 0.000 2.096 127 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 127 Q C 2.261 178.236 176.000 -0.043 0.000 0.982 127 Q CA 2.133 57.691 55.803 -0.410 0.000 0.850 127 Q CB -0.321 28.233 28.738 -0.307 0.000 0.901 127 Q HN 0.596 nan 8.270 nan 0.000 0.422 128 A N 0.977 123.764 122.820 -0.055 0.000 1.892 128 A HA -0.213 4.108 4.320 0.002 0.000 0.218 128 A C 2.316 179.901 177.584 0.001 0.000 1.188 128 A CA 2.092 54.123 52.037 -0.010 0.000 0.631 128 A CB -1.134 17.851 19.000 -0.025 0.000 0.822 128 A HN 0.611 nan 8.150 nan 0.000 0.447 129 A N -2.040 120.766 122.820 -0.023 0.000 1.930 129 A HA -0.040 4.281 4.320 0.002 0.000 0.217 129 A C 2.089 179.627 177.584 -0.076 0.000 1.175 129 A CA 1.471 53.465 52.037 -0.071 0.000 0.627 129 A CB -0.717 18.215 19.000 -0.113 0.000 0.815 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.186 120.499 120.300 0.022 0.000 2.293 130 Y HA -0.166 4.385 4.550 0.002 0.000 0.291 130 Y C 2.799 178.765 175.900 0.110 0.000 1.137 130 Y CA 1.603 59.771 58.100 0.113 0.000 1.202 130 Y CB 0.047 38.664 38.460 0.262 0.000 0.990 130 Y HN 0.326 nan 8.280 nan 0.000 0.537 131 Q N 0.449 120.371 119.800 0.203 0.000 2.119 131 Q HA -0.182 4.160 4.340 0.002 0.000 0.201 131 Q C 1.912 177.961 176.000 0.082 0.000 0.972 131 Q CA 1.369 57.258 55.803 0.142 0.000 0.847 131 Q CB -0.240 28.563 28.738 0.108 0.000 0.903 131 Q HN 0.528 nan 8.270 nan 0.000 0.433 132 K N 0.053 120.475 120.400 0.036 0.000 2.148 132 K HA -0.052 4.269 4.320 0.002 0.000 0.204 132 K C 2.204 178.798 176.600 -0.010 0.000 1.050 132 K CA 0.985 57.276 56.287 0.006 0.000 0.942 132 K CB 0.015 32.503 32.500 -0.020 0.000 0.724 132 K HN -0.024 nan 8.250 nan 0.000 0.446 133 V N 1.562 121.457 119.914 -0.031 0.000 2.270 133 V HA -0.228 3.893 4.120 0.002 0.000 0.245 133 V C 2.453 178.570 176.094 0.039 0.000 1.043 133 V CA 1.844 64.109 62.300 -0.059 0.000 1.014 133 V CB -0.596 31.124 31.823 -0.172 0.000 0.645 133 V HN 0.233 nan 8.190 nan 0.000 0.447 134 V N -0.167 119.832 119.914 0.143 0.000 2.332 134 V HA -0.203 3.918 4.120 0.002 0.000 0.248 134 V C 2.495 178.640 176.094 0.085 0.000 1.055 134 V CA 2.105 64.513 62.300 0.180 0.000 1.038 134 V CB -1.520 30.416 31.823 0.187 0.000 0.651 134 V HN 0.393 nan 8.190 nan 0.000 0.450 135 A N 1.403 124.260 122.820 0.061 0.000 1.877 135 A HA 0.040 4.361 4.320 0.002 0.000 0.216 135 A C 2.462 180.051 177.584 0.008 0.000 1.186 135 A CA 2.167 54.225 52.037 0.035 0.000 0.620 135 A CB -1.641 17.380 19.000 0.036 0.000 0.822 135 A HN 0.756 nan 8.150 nan 0.000 0.443 136 G N -0.485 108.313 108.800 -0.004 0.000 2.446 136 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 136 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 136 G C 1.535 176.400 174.900 -0.057 0.000 1.168 136 G CA 1.406 46.491 45.100 -0.026 0.000 0.771 136 G HN 0.336 nan 8.290 nan 0.000 0.551 137 V N 1.567 121.429 119.914 -0.087 0.000 2.295 137 V HA -0.129 3.992 4.120 0.002 0.000 0.246 137 V C 3.348 179.272 176.094 -0.284 0.000 1.049 137 V CA 2.055 64.216 62.300 -0.233 0.000 1.024 137 V CB -0.940 30.747 31.823 -0.227 0.000 0.648 137 V HN 0.494 nan 8.190 nan 0.000 0.447 138 A N 0.048 122.785 122.820 -0.139 0.000 1.908 138 A HA -0.264 4.057 4.320 0.002 0.000 0.218 138 A C 2.125 179.678 177.584 -0.051 0.000 1.181 138 A CA 2.149 54.140 52.037 -0.077 0.000 0.627 138 A CB -0.750 18.281 19.000 0.051 0.000 0.818 138 A HN 0.643 nan 8.150 nan 0.000 0.445 139 N N 0.028 118.709 118.700 -0.031 0.000 2.120 139 N HA -0.140 4.601 4.740 0.002 0.000 0.188 139 N C 2.048 177.571 175.510 0.022 0.000 1.024 139 N CA 1.323 54.378 53.050 0.008 0.000 0.852 139 N CB -0.262 38.231 38.487 0.009 0.000 1.003 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.606 124.409 122.820 -0.029 0.000 1.902 140 A HA -0.079 4.242 4.320 0.002 0.000 0.217 140 A C 2.292 179.895 177.584 0.032 0.000 1.181 140 A CA 0.945 52.994 52.037 0.021 0.000 0.623 140 A CB -0.745 18.294 19.000 0.065 0.000 0.818 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 L N -1.015 120.084 121.223 -0.207 0.000 2.141 141 L HA -0.154 4.188 4.340 0.002 0.000 0.209 141 L C 2.876 179.787 176.870 0.068 0.000 1.094 141 L CA 0.906 55.558 54.840 -0.314 0.000 0.763 141 L CB -0.257 41.145 42.059 -1.095 0.000 0.908 141 L HN 0.458 nan 8.230 nan 0.000 0.437 142 A N -1.726 121.162 122.820 0.114 0.000 2.072 142 A HA -0.192 4.129 4.320 0.002 0.000 0.216 142 A C 2.141 179.898 177.584 0.289 0.000 1.156 142 A CA 0.603 52.722 52.037 0.138 0.000 0.701 142 A CB -0.753 18.265 19.000 0.030 0.000 0.816 142 A HN 0.504 nan 8.150 nan 0.000 0.458 143 H N 0.730 119.905 119.070 0.175 0.000 2.357 143 H HA -0.126 4.432 4.556 0.002 0.000 0.296 143 H C 0.574 176.024 175.328 0.203 0.000 1.108 143 H CA 1.815 57.956 56.048 0.154 0.000 1.273 143 H CB 0.107 29.929 29.762 0.099 0.000 1.367 143 H HN 0.264 nan 8.280 nan 0.000 0.498 144 K N 0.522 120.934 120.400 0.019 0.000 2.437 144 K HA 0.017 4.338 4.320 0.002 0.000 0.198 144 K C -0.385 176.305 176.600 0.151 0.000 1.024 144 K CA -0.196 56.064 56.287 -0.044 0.000 1.148 144 K CB -0.215 32.276 32.500 -0.014 0.000 0.860 144 K HN 0.324 nan 8.250 nan 0.000 0.515 145 Y N 1.619 121.971 120.300 0.086 0.000 2.411 145 Y HA -0.037 4.514 4.550 0.002 0.000 0.333 145 Y C 1.129 177.106 175.900 0.128 0.000 1.186 145 Y CA 0.230 58.392 58.100 0.103 0.000 1.381 145 Y CB 0.494 38.995 38.460 0.068 0.000 1.273 145 Y HN 0.298 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496