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 3drx_1_E DATA FIRST_RESID 33 DATA SEQUENCE SALAQRPGSV SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcQADPDLDS DATA SEQUENCE DKDETGAYLI DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT DATA SEQUENCE SLIKLVKDKI RERDSKTSQV PVKHVYRVLQ CQEEELTQMV STMSDGWKFE DATA SEQUENCE QLVSIGXXXX XXXXXXAEFL CVVSKELHN 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.604 174.600 0.007 0.000 1.055 33 S CA 0.000 58.204 58.200 0.007 0.000 1.107 33 S CB 0.000 63.204 63.200 0.006 0.000 0.593 34 A N 3.140 125.965 122.820 0.008 0.000 3.030 34 A HA 0.427 4.747 4.320 0.000 0.000 0.273 34 A C 1.345 178.935 177.584 0.010 0.000 1.841 34 A CA -0.071 51.971 52.037 0.009 0.000 1.479 34 A CB -0.957 18.049 19.000 0.011 0.000 1.048 34 A HN 0.571 nan 8.150 nan 0.000 0.612 35 L N 0.474 121.702 121.223 0.008 0.000 2.034 35 L HA -0.191 4.149 4.340 0.000 0.000 0.217 35 L C 1.164 178.040 176.870 0.010 0.000 1.077 35 L CA 2.117 56.962 54.840 0.008 0.000 0.769 35 L CB -0.134 41.930 42.059 0.007 0.000 0.890 35 L HN 0.653 nan 8.230 nan 0.000 0.435 36 A N -1.755 121.071 122.820 0.010 0.000 2.524 36 A HA 0.482 4.802 4.320 0.000 0.000 0.286 36 A C -0.852 176.740 177.584 0.013 0.000 1.203 36 A CA -0.682 51.362 52.037 0.011 0.000 0.736 36 A CB 0.895 19.901 19.000 0.010 0.000 1.322 36 A HN 0.295 nan 8.150 nan 0.000 0.424 37 Q N 0.310 120.120 119.800 0.016 0.000 2.474 37 Q HA 0.172 4.512 4.340 0.000 0.000 0.256 37 Q C -0.374 175.636 176.000 0.017 0.000 1.048 37 Q CA 0.224 56.039 55.803 0.021 0.000 0.922 37 Q CB 0.439 29.193 28.738 0.026 0.000 1.288 37 Q HN 0.523 nan 8.270 nan 0.000 0.484 38 R N 2.279 122.788 120.500 0.016 0.000 2.590 38 R HA 0.097 4.437 4.340 0.000 0.000 0.274 38 R C -2.034 174.273 176.300 0.011 0.000 1.061 38 R CA -1.193 54.910 56.100 0.005 0.000 1.081 38 R CB -0.166 30.126 30.300 -0.014 0.000 0.984 38 R HN 0.418 nan 8.270 nan 0.000 0.448 39 P HA -0.060 nan 4.420 nan 0.000 0.265 39 P C 0.158 177.470 177.300 0.021 0.000 1.193 39 P CA 0.444 63.553 63.100 0.013 0.000 0.765 39 P CB 0.570 32.275 31.700 0.009 0.000 0.823 40 G N 2.897 111.716 108.800 0.031 0.000 2.273 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 40 G C 0.612 175.554 174.900 0.070 0.000 1.047 40 G CA 0.432 45.561 45.100 0.049 0.000 0.869 40 G HN 0.666 nan 8.290 nan 0.000 0.502 41 S N -2.084 113.658 115.700 0.070 0.000 2.710 41 S HA 0.461 4.931 4.470 0.000 0.000 0.224 41 S C 1.091 175.754 174.600 0.105 0.000 0.948 41 S CA 0.515 58.786 58.200 0.120 0.000 0.949 41 S CB 1.202 64.456 63.200 0.090 0.000 0.778 41 S HN 0.815 nan 8.310 nan 0.000 0.498 42 V N 1.297 121.253 119.914 0.070 0.000 3.509 42 V HA 0.194 4.314 4.120 0.000 0.000 0.286 42 V C 0.638 176.748 176.094 0.026 0.000 1.618 42 V CA 0.345 62.662 62.300 0.028 0.000 1.088 42 V CB 0.354 32.183 31.823 0.011 0.000 0.909 42 V HN 0.678 nan 8.190 nan 0.000 0.429 43 S N 0.425 116.161 115.700 0.061 0.000 2.558 43 S HA -0.057 4.413 4.470 0.000 0.000 0.287 43 S C 1.253 175.876 174.600 0.039 0.000 1.321 43 S CA 0.867 59.110 58.200 0.072 0.000 1.048 43 S CB 0.810 64.082 63.200 0.120 0.000 0.844 43 S HN 0.563 nan 8.310 nan 0.000 0.512 44 K N 1.908 122.315 120.400 0.012 0.000 2.026 44 K HA -0.056 4.264 4.320 0.000 0.000 0.208 44 K C -0.166 176.305 176.600 -0.215 0.000 1.048 44 K CA 0.627 56.834 56.287 -0.134 0.000 0.929 44 K CB -0.064 32.321 32.500 -0.192 0.000 0.713 44 K HN 0.739 nan 8.250 nan 0.000 0.439 45 W N 0.591 121.915 121.300 0.040 0.000 2.313 45 W HA 0.405 5.065 4.660 0.000 0.000 0.328 45 W C -0.854 175.719 176.519 0.089 0.000 1.197 45 W CA -0.773 56.605 57.345 0.055 0.000 1.235 45 W CB 1.384 30.872 29.460 0.047 0.000 1.158 45 W HN -0.296 nan 8.180 nan 0.000 0.578 46 V N 3.512 123.641 119.914 0.358 0.000 2.686 46 V HA 0.469 4.589 4.120 0.000 0.000 0.306 46 V C -0.440 175.860 176.094 0.343 0.000 1.065 46 V CA -1.397 61.092 62.300 0.315 0.000 0.894 46 V CB 1.967 33.898 31.823 0.180 0.000 1.004 46 V HN 0.468 nan 8.190 nan 0.000 0.424 47 R N 4.216 124.934 120.500 0.363 0.000 2.393 47 R HA 0.772 5.112 4.340 0.000 0.000 0.310 47 R C -1.333 175.208 176.300 0.402 0.000 0.968 47 R CA -0.533 55.783 56.100 0.360 0.000 0.867 47 R CB 1.709 32.193 30.300 0.307 0.000 1.124 47 R HN 0.554 nan 8.270 nan 0.000 0.450 48 L N 2.344 123.789 121.223 0.370 0.000 2.333 48 L HA 0.390 4.730 4.340 0.000 0.000 0.280 48 L C -0.208 176.765 176.870 0.172 0.000 1.004 48 L CA -0.878 54.120 54.840 0.264 0.000 0.820 48 L CB 1.698 43.848 42.059 0.152 0.000 1.247 48 L HN 0.472 nan 8.230 nan 0.000 0.416 49 N N 2.807 121.512 118.700 0.009 0.000 2.801 49 N HA 0.187 4.927 4.740 0.000 0.000 0.235 49 N C -0.982 174.450 175.510 -0.130 0.000 1.069 49 N CA -0.296 52.596 53.050 -0.262 0.000 0.946 49 N CB 0.886 39.147 38.487 -0.377 0.000 1.212 49 N HN 0.272 nan 8.380 nan 0.000 0.509 50 V N 2.539 122.415 119.914 -0.063 0.000 2.356 50 V HA 0.302 4.422 4.120 0.000 0.000 0.258 50 V C 1.519 177.593 176.094 -0.034 0.000 1.065 50 V CA 0.069 62.314 62.300 -0.091 0.000 0.935 50 V CB 0.246 31.929 31.823 -0.233 0.000 1.061 50 V HN 0.815 nan 8.190 nan 0.000 0.484 51 G N 4.021 112.791 108.800 -0.050 0.000 2.200 51 G HA2 -0.102 3.858 3.960 0.000 0.000 0.267 51 G HA3 -0.102 3.858 3.960 0.000 0.000 0.267 51 G C 1.030 175.906 174.900 -0.041 0.000 0.993 51 G CA 0.585 45.665 45.100 -0.035 0.000 0.701 51 G HN 2.106 nan 8.290 nan 0.000 0.524 52 G N -3.207 105.538 108.800 -0.091 0.000 2.227 52 G HA2 0.126 4.087 3.960 0.000 0.000 0.168 52 G HA3 0.126 4.087 3.960 0.000 0.000 0.168 52 G C 0.003 174.824 174.900 -0.132 0.000 1.006 52 G CA 0.462 45.493 45.100 -0.115 0.000 0.684 52 G HN 1.402 nan 8.290 nan 0.000 0.489 53 T N 1.056 115.545 114.554 -0.107 0.000 2.792 53 T HA 0.570 4.920 4.350 0.000 0.000 0.280 53 T C -0.584 174.070 174.700 -0.077 0.000 0.990 53 T CA -0.305 61.762 62.100 -0.055 0.000 0.960 53 T CB 1.063 69.949 68.868 0.031 0.000 0.939 53 T HN 0.201 nan 8.240 nan 0.000 0.439 54 Y N 2.321 122.627 120.300 0.009 0.000 2.346 54 Y HA 0.469 5.019 4.550 0.000 0.000 0.330 54 Y C -0.032 175.839 175.900 -0.048 0.000 1.178 54 Y CA -0.297 57.838 58.100 0.059 0.000 1.331 54 Y CB 0.488 38.962 38.460 0.023 0.000 1.253 54 Y HN 0.539 nan 8.280 nan 0.000 0.529 55 F N 3.000 123.094 119.950 0.241 0.000 2.540 55 F HA 0.461 4.988 4.527 0.000 0.000 0.317 55 F C -0.995 174.949 175.800 0.240 0.000 1.104 55 F CA -1.026 57.115 58.000 0.236 0.000 0.913 55 F CB 1.652 40.828 39.000 0.293 0.000 1.170 55 F HN 0.208 nan 8.300 nan 0.000 0.450 56 L N 3.238 124.683 121.223 0.370 0.000 2.319 56 L HA 0.722 5.062 4.340 0.000 0.000 0.281 56 L C -0.344 176.749 176.870 0.372 0.000 1.005 56 L CA 0.354 55.395 54.840 0.335 0.000 0.828 56 L CB 1.311 43.506 42.059 0.225 0.000 1.227 56 L HN 0.686 nan 8.230 nan 0.000 0.415 57 T N 1.740 116.510 114.554 0.359 0.000 2.669 57 T HA 0.712 5.062 4.350 0.000 0.000 0.283 57 T C -0.641 174.147 174.700 0.147 0.000 1.019 57 T CA 0.196 62.453 62.100 0.262 0.000 1.039 57 T CB 1.375 70.325 68.868 0.136 0.000 1.374 57 T HN 0.725 nan 8.240 nan 0.000 0.523 58 T N -0.347 114.129 114.554 -0.129 0.000 2.925 58 T HA 0.500 4.851 4.350 0.000 0.000 0.285 58 T C 1.182 175.764 174.700 -0.197 0.000 1.021 58 T CA -0.778 61.117 62.100 -0.343 0.000 1.042 58 T CB 1.464 69.954 68.868 -0.630 0.000 1.037 58 T HN 0.609 nan 8.240 nan 0.000 0.481 59 R N 0.078 120.465 120.500 -0.188 0.000 2.103 59 R HA -0.158 4.183 4.340 0.000 0.000 0.242 59 R C 2.621 178.823 176.300 -0.163 0.000 1.142 59 R CA 1.558 57.562 56.100 -0.160 0.000 0.960 59 R CB -0.278 29.936 30.300 -0.144 0.000 0.858 59 R HN 0.637 nan 8.270 nan 0.000 0.439 60 Q N -0.091 119.604 119.800 -0.176 0.000 2.047 60 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 60 Q C 2.090 178.020 176.000 -0.116 0.000 1.005 60 Q CA 2.529 58.246 55.803 -0.143 0.000 0.866 60 Q CB -0.698 27.945 28.738 -0.159 0.000 0.938 60 Q HN 0.364 nan 8.270 nan 0.000 0.414 61 T N 1.855 116.332 114.554 -0.128 0.000 2.685 61 T HA -0.174 4.176 4.350 0.000 0.000 0.268 61 T C 1.750 176.400 174.700 -0.084 0.000 1.034 61 T CA 1.346 63.384 62.100 -0.104 0.000 1.149 61 T CB -0.275 68.534 68.868 -0.099 0.000 0.860 61 T HN 0.266 nan 8.240 nan 0.000 0.449 62 L N 0.407 121.575 121.223 -0.092 0.000 2.650 62 L HA 0.084 4.424 4.340 0.000 0.000 0.235 62 L C 1.426 178.290 176.870 -0.010 0.000 1.149 62 L CA 0.051 54.845 54.840 -0.077 0.000 0.887 62 L CB -0.381 41.596 42.059 -0.137 0.000 1.021 62 L HN 0.363 nan 8.230 nan 0.000 0.441 63 c N -1.194 117.411 118.600 0.008 0.000 2.855 63 c HA 0.125 4.696 4.570 0.000 0.000 0.279 63 c C 2.548 176.743 174.090 0.175 0.000 1.270 63 c CA -0.568 55.855 56.329 0.157 0.000 1.702 63 c CB -0.657 41.880 42.510 0.043 0.000 1.949 63 c HN 0.513 nan 8.230 nan 0.000 0.618 64 R N 2.444 122.983 120.500 0.065 0.000 2.073 64 R HA -0.092 4.248 4.340 0.000 0.000 0.234 64 R C 0.384 176.690 176.300 0.009 0.000 1.134 64 R CA 1.814 57.920 56.100 0.009 0.000 0.952 64 R CB -0.204 30.070 30.300 -0.044 0.000 0.850 64 R HN 0.382 nan 8.270 nan 0.000 0.433 65 D N -0.968 119.444 120.400 0.020 0.000 2.461 65 D HA 0.223 4.863 4.640 0.000 0.000 0.240 65 D C -2.103 174.059 176.300 -0.229 0.000 1.094 65 D CA -2.612 51.357 54.000 -0.052 0.000 0.868 65 D CB 1.777 42.588 40.800 0.018 0.000 1.062 65 D HN -0.051 nan 8.370 nan 0.000 0.530 66 P HA -0.081 nan 4.420 nan 0.000 0.222 66 P C 0.565 177.493 177.300 -0.620 0.000 1.147 66 P CA 0.986 63.366 63.100 -1.200 0.000 0.790 66 P CB 0.410 31.638 31.700 -0.787 0.000 0.780 67 K N -0.955 119.274 120.400 -0.285 0.000 2.459 67 K HA 0.075 4.395 4.320 0.000 0.000 0.193 67 K C 1.058 177.631 176.600 -0.045 0.000 1.030 67 K CA 0.142 56.350 56.287 -0.133 0.000 1.026 67 K CB -0.241 32.210 32.500 -0.082 0.000 0.809 67 K HN 0.042 nan 8.250 nan 0.000 0.504 68 S N -0.118 115.568 115.700 -0.024 0.000 2.601 68 S HA 0.103 4.573 4.470 0.000 0.000 0.271 68 S C 0.828 175.516 174.600 0.146 0.000 1.305 68 S CA -0.878 57.373 58.200 0.086 0.000 1.022 68 S CB 0.385 63.643 63.200 0.096 0.000 0.940 68 S HN 0.332 nan 8.310 nan 0.000 0.525 69 F N 3.856 123.832 119.950 0.043 0.000 2.502 69 F HA 0.186 4.713 4.527 0.000 0.000 0.298 69 F C 1.154 177.000 175.800 0.077 0.000 1.111 69 F CA 0.869 58.888 58.000 0.031 0.000 1.445 69 F CB -0.187 38.771 39.000 -0.070 0.000 1.081 69 F HN 0.546 nan 8.300 nan 0.000 0.558 70 L N -0.640 120.329 121.223 -0.424 0.000 2.395 70 L HA -0.143 4.197 4.340 0.000 0.000 0.218 70 L C 2.043 178.759 176.870 -0.256 0.000 1.130 70 L CA 0.532 55.072 54.840 -0.501 0.000 0.826 70 L CB -0.847 41.068 42.059 -0.240 0.000 0.941 70 L HN 0.212 nan 8.230 nan 0.000 0.451 71 Y N 1.165 121.333 120.300 -0.219 0.000 2.315 71 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 71 Y C 2.555 178.358 175.900 -0.161 0.000 1.154 71 Y CA 1.315 59.325 58.100 -0.149 0.000 1.229 71 Y CB -0.193 38.218 38.460 -0.081 0.000 0.980 71 Y HN 0.040 nan 8.280 nan 0.000 0.540 72 R N -0.782 119.629 120.500 -0.148 0.000 2.103 72 R HA -0.210 4.130 4.340 0.000 0.000 0.242 72 R C 1.974 178.121 176.300 -0.256 0.000 1.142 72 R CA 1.899 57.897 56.100 -0.170 0.000 0.960 72 R CB -0.540 29.684 30.300 -0.127 0.000 0.858 72 R HN 0.288 nan 8.270 nan 0.000 0.439 73 L N -0.230 120.784 121.223 -0.350 0.000 2.093 73 L HA -0.200 4.140 4.340 0.000 0.000 0.208 73 L C 2.637 179.307 176.870 -0.332 0.000 1.085 73 L CA 1.331 55.928 54.840 -0.406 0.000 0.755 73 L CB -0.735 40.978 42.059 -0.577 0.000 0.904 73 L HN 0.357 nan 8.230 nan 0.000 0.435 74 c N -0.219 118.155 118.600 -0.376 0.000 2.413 74 c HA -0.175 4.395 4.570 0.000 0.000 0.276 74 c C 2.525 176.369 174.090 -0.411 0.000 1.236 74 c CA 0.682 56.763 56.329 -0.415 0.000 1.735 74 c CB -0.663 41.490 42.510 -0.595 0.000 2.031 74 c HN 0.525 nan 8.230 nan 0.000 0.474 75 Q N 0.272 119.789 119.800 -0.471 0.000 2.282 75 Q HA 0.302 4.642 4.340 0.000 0.000 0.205 75 Q C 1.238 177.138 176.000 -0.167 0.000 0.915 75 Q CA 0.808 56.422 55.803 -0.315 0.000 0.949 75 Q CB -0.459 28.110 28.738 -0.282 0.000 1.035 75 Q HN 0.809 nan 8.270 nan 0.000 0.484 76 A N 1.668 124.397 122.820 -0.152 0.000 2.748 76 A HA -0.220 4.100 4.320 0.000 0.000 0.297 76 A C 0.164 177.729 177.584 -0.032 0.000 1.508 76 A CA 0.846 52.842 52.037 -0.068 0.000 0.799 76 A CB -1.843 17.131 19.000 -0.043 0.000 1.011 76 A HN 0.418 nan 8.150 nan 0.000 0.500 77 D N -0.492 119.881 120.400 -0.045 0.000 2.472 77 D HA 0.208 4.848 4.640 0.000 0.000 0.248 77 D C -0.497 175.820 176.300 0.028 0.000 1.174 77 D CA -1.091 52.904 54.000 -0.008 0.000 0.883 77 D CB 0.638 41.433 40.800 -0.010 0.000 1.149 77 D HN 0.230 nan 8.370 nan 0.000 0.488 78 P HA -0.167 nan 4.420 nan 0.000 0.216 78 P C 0.842 178.175 177.300 0.054 0.000 1.154 78 P CA 1.003 64.128 63.100 0.041 0.000 0.865 78 P CB 0.191 31.909 31.700 0.030 0.000 0.789 79 D N -0.667 119.764 120.400 0.053 0.000 2.218 79 D HA -0.191 4.449 4.640 0.000 0.000 0.194 79 D C 1.793 178.145 176.300 0.086 0.000 1.007 79 D CA 1.086 55.125 54.000 0.064 0.000 0.879 79 D CB -0.860 39.980 40.800 0.068 0.000 0.918 79 D HN 0.226 nan 8.370 nan 0.000 0.449 80 L N 0.222 121.509 121.223 0.107 0.000 2.275 80 L HA -0.118 4.222 4.340 0.000 0.000 0.215 80 L C 1.677 178.637 176.870 0.150 0.000 1.119 80 L CA 0.644 55.580 54.840 0.160 0.000 0.790 80 L CB -0.273 41.917 42.059 0.218 0.000 0.919 80 L HN -0.119 nan 8.230 nan 0.000 0.443 81 D N -0.100 120.363 120.400 0.104 0.000 2.263 81 D HA -0.130 4.510 4.640 0.000 0.000 0.208 81 D C 2.328 178.655 176.300 0.046 0.000 0.971 81 D CA 1.101 55.138 54.000 0.063 0.000 0.867 81 D CB 0.025 40.852 40.800 0.044 0.000 0.929 81 D HN 0.223 nan 8.370 nan 0.000 0.492 82 S N 0.411 116.145 115.700 0.058 0.000 2.399 82 S HA -0.116 4.354 4.470 0.000 0.000 0.231 82 S C 0.744 175.376 174.600 0.053 0.000 1.022 82 S CA 0.914 59.143 58.200 0.049 0.000 0.983 82 S CB 0.030 63.262 63.200 0.054 0.000 0.803 82 S HN 0.249 nan 8.310 nan 0.000 0.480 83 D N 0.992 121.439 120.400 0.079 0.000 2.894 83 D HA 0.265 4.906 4.640 0.000 0.000 0.273 83 D C -0.262 176.085 176.300 0.078 0.000 1.328 83 D CA 0.061 54.115 54.000 0.090 0.000 0.845 83 D CB 0.240 41.120 40.800 0.133 0.000 1.072 83 D HN 0.278 nan 8.370 nan 0.000 0.484 84 K N 2.081 122.488 120.400 0.012 0.000 2.483 84 K HA 0.119 4.439 4.320 0.000 0.000 0.256 84 K C -0.110 176.452 176.600 -0.065 0.000 0.961 84 K CA -0.689 55.542 56.287 -0.094 0.000 0.873 84 K CB 1.549 33.916 32.500 -0.223 0.000 1.107 84 K HN -0.085 nan 8.250 nan 0.000 0.432 85 D N 2.264 122.640 120.400 -0.040 0.000 2.243 85 D HA -0.157 4.484 4.640 0.000 0.000 0.237 85 D C 0.669 176.956 176.300 -0.022 0.000 1.364 85 D CA 0.369 54.367 54.000 -0.004 0.000 0.927 85 D CB 0.675 41.502 40.800 0.044 0.000 1.216 85 D HN 0.652 nan 8.370 nan 0.000 0.517 86 E N -1.585 118.614 120.200 -0.001 0.000 2.158 86 E HA -0.145 4.205 4.350 0.000 0.000 0.191 86 E C 1.854 178.445 176.600 -0.015 0.000 0.982 86 E CA 1.242 57.636 56.400 -0.010 0.000 0.823 86 E CB -0.121 29.578 29.700 -0.001 0.000 0.766 86 E HN 0.685 nan 8.360 nan 0.000 0.468 87 T N -2.688 111.864 114.554 -0.004 0.000 2.915 87 T HA 0.002 4.352 4.350 0.000 0.000 0.269 87 T C 1.448 176.131 174.700 -0.028 0.000 1.071 87 T CA 1.779 63.871 62.100 -0.013 0.000 1.132 87 T CB 0.185 69.047 68.868 -0.009 0.000 0.878 87 T HN 0.314 nan 8.240 nan 0.000 0.479 88 G N 0.487 109.255 108.800 -0.053 0.000 2.421 88 G HA2 0.160 4.120 3.960 0.000 0.000 0.188 88 G HA3 0.160 4.120 3.960 0.000 0.000 0.188 88 G C 0.337 175.099 174.900 -0.229 0.000 1.001 88 G CA -0.105 44.914 45.100 -0.134 0.000 0.693 88 G HN 1.072 nan 8.290 nan 0.000 0.479 89 A N 0.425 123.218 122.820 -0.046 0.000 2.540 89 A HA 0.541 4.861 4.320 0.000 0.000 0.239 89 A C -0.007 177.535 177.584 -0.069 0.000 1.061 89 A CA 0.224 52.292 52.037 0.052 0.000 0.758 89 A CB -0.141 19.050 19.000 0.318 0.000 0.991 89 A HN 0.659 nan 8.150 nan 0.000 0.502 90 Y N 1.586 121.942 120.300 0.093 0.000 2.335 90 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 90 Y C 0.478 176.406 175.900 0.046 0.000 1.094 90 Y CA -0.053 58.085 58.100 0.064 0.000 1.253 90 Y CB 0.635 39.125 38.460 0.049 0.000 1.203 90 Y HN 0.470 nan 8.280 nan 0.000 0.508 91 L N 5.427 126.753 121.223 0.172 0.000 2.305 91 L HA 0.477 4.817 4.340 0.000 0.000 0.281 91 L C -0.476 176.471 176.870 0.128 0.000 1.085 91 L CA -0.232 54.668 54.840 0.100 0.000 0.813 91 L CB 0.589 42.688 42.059 0.067 0.000 1.157 91 L HN 0.545 nan 8.230 nan 0.000 0.436 92 I N 2.432 123.048 120.570 0.077 0.000 2.500 92 I HA 0.120 4.290 4.170 0.000 0.000 0.286 92 I C -0.492 175.639 176.117 0.024 0.000 1.063 92 I CA -0.399 60.964 61.300 0.106 0.000 1.062 92 I CB 2.120 40.195 38.000 0.125 0.000 1.223 92 I HN 0.500 nan 8.210 nan 0.000 0.435 93 D N 7.152 127.559 120.400 0.011 0.000 2.934 93 D HA 0.130 4.770 4.640 0.000 0.000 0.237 93 D C -0.085 176.142 176.300 -0.121 0.000 1.158 93 D CA 0.175 54.148 54.000 -0.045 0.000 0.971 93 D CB 0.148 40.926 40.800 -0.037 0.000 1.123 93 D HN 0.253 nan 8.370 nan 0.000 0.467 94 R N 0.528 120.959 120.500 -0.115 0.000 2.888 94 R HA 0.299 4.639 4.340 0.000 0.000 0.264 94 R C -0.585 175.682 176.300 -0.056 0.000 1.045 94 R CA -0.842 55.159 56.100 -0.166 0.000 0.962 94 R CB 0.608 30.780 30.300 -0.212 0.000 1.210 94 R HN 0.150 nan 8.270 nan 0.000 0.479 95 D N 1.993 122.386 120.400 -0.012 0.000 2.390 95 D HA 0.112 4.752 4.640 0.000 0.000 0.249 95 D C -1.483 174.905 176.300 0.147 0.000 1.144 95 D CA -1.632 52.417 54.000 0.082 0.000 0.880 95 D CB 1.227 42.119 40.800 0.154 0.000 1.182 95 D HN 0.095 nan 8.370 nan 0.000 0.451 96 P HA -0.034 nan 4.420 nan 0.000 0.234 96 P C 1.158 178.643 177.300 0.308 0.000 1.175 96 P CA 0.735 63.994 63.100 0.266 0.000 0.801 96 P CB -0.080 31.820 31.700 0.334 0.000 0.891 97 T N -3.445 111.195 114.554 0.144 0.000 2.822 97 T HA -0.200 4.150 4.350 0.000 0.000 0.270 97 T C 1.370 175.964 174.700 -0.177 0.000 1.064 97 T CA 1.278 63.344 62.100 -0.055 0.000 1.131 97 T CB -1.345 67.369 68.868 -0.256 0.000 0.858 97 T HN 0.122 nan 8.240 nan 0.000 0.483 98 Y N -0.954 119.459 120.300 0.188 0.000 2.458 98 Y HA 0.451 5.001 4.550 0.000 0.000 0.256 98 Y C 1.634 177.661 175.900 0.212 0.000 1.159 98 Y CA -1.155 57.046 58.100 0.169 0.000 1.261 98 Y CB -0.038 38.501 38.460 0.131 0.000 1.119 98 Y HN 0.234 nan 8.280 nan 0.000 0.524 99 F N 0.058 120.098 119.950 0.150 0.000 2.147 99 F HA 0.071 4.598 4.527 0.000 0.000 0.291 99 F C 2.418 178.180 175.800 -0.064 0.000 1.093 99 F CA 1.250 59.234 58.000 -0.026 0.000 1.263 99 F CB -0.487 38.315 39.000 -0.331 0.000 1.036 99 F HN 0.052 nan 8.300 nan 0.000 0.481 100 G N 1.241 110.084 108.800 0.072 0.000 2.679 100 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 100 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 100 G C -0.833 174.031 174.900 -0.059 0.000 1.164 100 G CA 1.347 46.505 45.100 0.097 0.000 0.769 100 G HN 0.315 nan 8.290 nan 0.000 0.610 101 P HA -0.019 nan 4.420 nan 0.000 0.216 101 P C 2.155 179.412 177.300 -0.072 0.000 1.153 101 P CA 0.895 63.999 63.100 0.007 0.000 0.848 101 P CB -0.152 31.588 31.700 0.066 0.000 0.787 102 V N -0.245 119.569 119.914 -0.166 0.000 2.261 102 V HA -0.223 3.897 4.120 0.000 0.000 0.246 102 V C 2.433 178.306 176.094 -0.368 0.000 1.047 102 V CA 1.642 63.801 62.300 -0.236 0.000 1.015 102 V CB -1.319 30.327 31.823 -0.295 0.000 0.642 102 V HN 0.041 nan 8.190 nan 0.000 0.446 103 L N 0.866 121.665 121.223 -0.707 0.000 2.043 103 L HA -0.193 4.147 4.340 0.000 0.000 0.212 103 L C 2.157 178.848 176.870 -0.299 0.000 1.075 103 L CA 2.031 56.510 54.840 -0.602 0.000 0.752 103 L CB -1.123 40.543 42.059 -0.654 0.000 0.891 103 L HN 0.325 nan 8.230 nan 0.000 0.432 104 N N -1.621 116.938 118.700 -0.233 0.000 2.244 104 N HA -0.239 4.501 4.740 0.000 0.000 0.183 104 N C 1.800 176.967 175.510 -0.571 0.000 1.016 104 N CA 1.354 54.222 53.050 -0.302 0.000 0.866 104 N CB -0.454 37.980 38.487 -0.088 0.000 0.980 104 N HN 0.548 nan 8.380 nan 0.000 0.430 105 Y N 1.759 121.823 120.300 -0.394 0.000 2.128 105 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 105 Y C 2.086 177.809 175.900 -0.294 0.000 1.154 105 Y CA 1.467 59.379 58.100 -0.312 0.000 1.149 105 Y CB -0.464 37.896 38.460 -0.166 0.000 0.976 105 Y HN -0.016 nan 8.280 nan 0.000 0.505 106 L N -0.368 120.723 121.223 -0.220 0.000 2.083 106 L HA -0.223 4.117 4.340 0.000 0.000 0.209 106 L C 2.610 179.312 176.870 -0.280 0.000 1.083 106 L CA 1.538 56.237 54.840 -0.236 0.000 0.752 106 L CB -0.567 41.414 42.059 -0.131 0.000 0.899 106 L HN 0.165 nan 8.230 nan 0.000 0.433 107 R N -0.572 119.747 120.500 -0.300 0.000 2.075 107 R HA -0.146 4.194 4.340 0.000 0.000 0.232 107 R C 1.738 177.934 176.300 -0.173 0.000 1.126 107 R CA 1.789 57.764 56.100 -0.208 0.000 0.963 107 R CB -0.043 30.178 30.300 -0.132 0.000 0.858 107 R HN 0.643 nan 8.270 nan 0.000 0.435 108 H N -4.849 114.133 119.070 -0.147 0.000 3.680 108 H HA 0.368 4.924 4.556 0.000 0.000 0.260 108 H C 0.876 176.087 175.328 -0.195 0.000 1.183 108 H CA 0.218 56.185 56.048 -0.134 0.000 1.159 108 H CB 0.624 30.345 29.762 -0.069 0.000 1.567 108 H HN 0.201 nan 8.280 nan 0.000 0.648 109 G N 0.775 109.343 108.800 -0.387 0.000 2.176 109 G HA2 -0.277 3.684 3.960 0.000 0.000 0.253 109 G HA3 -0.277 3.684 3.960 0.000 0.000 0.253 109 G C -0.123 174.737 174.900 -0.067 0.000 0.979 109 G CA 0.229 45.018 45.100 -0.519 0.000 0.641 109 G HN 0.382 nan 8.290 nan 0.000 0.530 110 K N 0.055 120.605 120.400 0.251 0.000 2.110 110 K HA 0.682 5.003 4.320 0.000 0.000 0.263 110 K C -0.200 176.610 176.600 0.350 0.000 0.975 110 K CA -1.212 55.258 56.287 0.305 0.000 0.895 110 K CB 2.234 34.878 32.500 0.241 0.000 1.060 110 K HN 0.336 nan 8.250 nan 0.000 0.448 111 L N 2.283 123.662 121.223 0.261 0.000 2.281 111 L HA 0.299 4.639 4.340 0.000 0.000 0.285 111 L C -1.058 175.900 176.870 0.147 0.000 1.074 111 L CA -0.251 54.700 54.840 0.184 0.000 0.817 111 L CB 0.947 43.064 42.059 0.097 0.000 1.168 111 L HN 0.306 nan 8.230 nan 0.000 0.434 112 V N 7.213 127.215 119.914 0.147 0.000 2.569 112 V HA 0.491 4.611 4.120 0.000 0.000 0.301 112 V C -0.256 175.894 176.094 0.095 0.000 1.044 112 V CA -0.412 61.957 62.300 0.115 0.000 0.874 112 V CB 1.691 33.591 31.823 0.128 0.000 1.002 112 V HN 0.660 nan 8.190 nan 0.000 0.424 113 I N 4.115 124.730 120.570 0.076 0.000 2.465 113 I HA 0.462 4.632 4.170 0.000 0.000 0.291 113 I C -0.258 175.894 176.117 0.057 0.000 1.014 113 I CA -0.700 60.643 61.300 0.073 0.000 1.093 113 I CB 2.269 40.316 38.000 0.078 0.000 1.267 113 I HN 0.563 nan 8.210 nan 0.000 0.431 114 N N 4.964 123.695 118.700 0.051 0.000 2.441 114 N HA 0.038 4.778 4.740 0.000 0.000 0.251 114 N C 0.715 176.246 175.510 0.035 0.000 1.242 114 N CA -0.020 53.052 53.050 0.037 0.000 0.898 114 N CB 0.664 39.167 38.487 0.027 0.000 1.100 114 N HN 0.427 nan 8.380 nan 0.000 0.443 115 K N 0.588 121.005 120.400 0.028 0.000 2.113 115 K HA -0.180 4.141 4.320 0.000 0.000 0.208 115 K C 0.812 177.429 176.600 0.027 0.000 1.047 115 K CA 1.627 57.929 56.287 0.026 0.000 0.928 115 K CB -0.028 32.483 32.500 0.019 0.000 0.716 115 K HN 0.652 nan 8.250 nan 0.000 0.446 116 D N -0.567 119.847 120.400 0.024 0.000 2.348 116 D HA -0.054 4.586 4.640 0.000 0.000 0.211 116 D C 0.111 176.431 176.300 0.034 0.000 0.998 116 D CA -0.027 53.987 54.000 0.024 0.000 0.873 116 D CB -0.128 40.681 40.800 0.013 0.000 0.925 116 D HN -0.005 nan 8.370 nan 0.000 0.524 117 L N 1.118 122.365 121.223 0.040 0.000 2.331 117 L HA 0.502 4.842 4.340 0.000 0.000 0.278 117 L C -0.109 176.839 176.870 0.130 0.000 1.106 117 L CA -0.544 54.332 54.840 0.061 0.000 0.824 117 L CB 0.988 43.071 42.059 0.040 0.000 1.142 117 L HN 0.085 nan 8.230 nan 0.000 0.443 118 A N 4.602 127.555 122.820 0.221 0.000 2.362 118 A HA 0.332 4.652 4.320 0.000 0.000 0.276 118 A C 0.995 178.709 177.584 0.217 0.000 1.153 118 A CA -0.467 51.693 52.037 0.205 0.000 0.813 118 A CB 0.143 19.261 19.000 0.197 0.000 1.081 118 A HN 0.829 nan 8.150 nan 0.000 0.507 119 E N 2.803 123.067 120.200 0.107 0.000 2.150 119 E HA -0.211 4.139 4.350 0.000 0.000 0.193 119 E C 0.884 177.481 176.600 -0.006 0.000 0.985 119 E CA 1.305 57.745 56.400 0.068 0.000 0.814 119 E CB -0.314 29.411 29.700 0.042 0.000 0.752 119 E HN 0.796 nan 8.360 nan 0.000 0.466 120 E N 1.252 121.432 120.200 -0.034 0.000 2.114 120 E HA -0.146 4.204 4.350 0.000 0.000 0.199 120 E C 2.141 178.609 176.600 -0.221 0.000 1.008 120 E CA 1.682 58.026 56.400 -0.094 0.000 0.810 120 E CB -0.786 28.868 29.700 -0.076 0.000 0.739 120 E HN 0.499 nan 8.360 nan 0.000 0.456 121 G N -0.293 108.260 108.800 -0.412 0.000 2.422 121 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 121 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 121 G C 1.658 176.101 174.900 -0.762 0.000 1.140 121 G CA 0.817 45.235 45.100 -1.137 0.000 0.775 121 G HN 0.209 nan 8.290 nan 0.000 0.545 122 V N 0.491 120.289 119.914 -0.194 0.000 2.488 122 V HA -0.040 4.080 4.120 0.000 0.000 0.246 122 V C 2.587 178.680 176.094 -0.000 0.000 1.046 122 V CA 1.248 63.585 62.300 0.062 0.000 1.053 122 V CB -0.181 31.727 31.823 0.141 0.000 0.679 122 V HN 0.349 nan 8.190 nan 0.000 0.458 123 L N 0.173 121.366 121.223 -0.050 0.000 2.083 123 L HA -0.132 4.208 4.340 0.000 0.000 0.209 123 L C 2.414 179.258 176.870 -0.042 0.000 1.083 123 L CA 1.935 56.750 54.840 -0.042 0.000 0.752 123 L CB -0.714 41.314 42.059 -0.051 0.000 0.899 123 L HN 0.249 nan 8.230 nan 0.000 0.433 124 E N -0.266 119.879 120.200 -0.092 0.000 2.110 124 E HA -0.178 4.172 4.350 0.000 0.000 0.193 124 E C 2.043 178.631 176.600 -0.021 0.000 0.988 124 E CA 1.033 57.383 56.400 -0.085 0.000 0.804 124 E CB 0.034 29.637 29.700 -0.162 0.000 0.745 124 E HN 0.589 nan 8.360 nan 0.000 0.458 125 E N 0.589 120.808 120.200 0.032 0.000 2.033 125 E HA -0.047 4.303 4.350 0.000 0.000 0.189 125 E C 2.109 178.873 176.600 0.273 0.000 0.979 125 E CA 0.923 57.435 56.400 0.186 0.000 0.802 125 E CB -0.607 29.314 29.700 0.368 0.000 0.763 125 E HN 0.174 nan 8.360 nan 0.000 0.449 126 A N 1.749 124.681 122.820 0.187 0.000 1.971 126 A HA -0.295 4.025 4.320 0.000 0.000 0.222 126 A C 2.053 179.701 177.584 0.107 0.000 1.182 126 A CA 2.127 54.240 52.037 0.128 0.000 0.649 126 A CB -0.577 18.430 19.000 0.012 0.000 0.818 126 A HN 0.285 nan 8.150 nan 0.000 0.458 127 E N -1.959 118.282 120.200 0.068 0.000 2.076 127 E HA -0.068 4.282 4.350 0.000 0.000 0.190 127 E C 1.804 178.421 176.600 0.028 0.000 0.979 127 E CA 0.934 57.354 56.400 0.032 0.000 0.807 127 E CB -0.243 29.461 29.700 0.008 0.000 0.761 127 E HN 0.697 nan 8.360 nan 0.000 0.454 128 F N 0.966 120.827 119.950 -0.148 0.000 2.069 128 F HA -0.235 4.292 4.527 0.000 0.000 0.298 128 F C 1.615 177.257 175.800 -0.262 0.000 1.113 128 F CA 1.559 59.379 58.000 -0.301 0.000 1.214 128 F CB -0.380 38.312 39.000 -0.513 0.000 0.978 128 F HN -0.007 nan 8.300 nan 0.000 0.474 129 Y N 0.793 121.164 120.300 0.119 0.000 2.632 129 Y HA -0.028 4.522 4.550 0.000 0.000 0.301 129 Y C 1.065 177.025 175.900 0.100 0.000 1.172 129 Y CA 0.702 58.917 58.100 0.192 0.000 1.328 129 Y CB -1.181 37.499 38.460 0.367 0.000 1.016 129 Y HN 0.232 nan 8.280 nan 0.000 0.529 130 N N 1.514 120.274 118.700 0.100 0.000 2.667 130 N HA -0.235 4.505 4.740 0.000 0.000 0.263 130 N C -1.019 174.531 175.510 0.068 0.000 1.038 130 N CA 0.066 53.144 53.050 0.047 0.000 0.749 130 N CB -1.015 37.471 38.487 -0.002 0.000 0.892 130 N HN 0.412 nan 8.380 nan 0.000 0.546 131 I N 2.323 122.933 120.570 0.066 0.000 2.361 131 I HA 0.053 4.223 4.170 0.000 0.000 0.282 131 I C 1.941 178.040 176.117 -0.030 0.000 1.075 131 I CA -0.508 60.809 61.300 0.028 0.000 1.205 131 I CB 0.973 38.989 38.000 0.027 0.000 1.406 131 I HN 0.287 nan 8.210 nan 0.000 0.481 132 T N 0.690 115.232 114.554 -0.020 0.000 2.652 132 T HA -0.228 4.122 4.350 0.000 0.000 0.267 132 T C 2.015 176.682 174.700 -0.054 0.000 1.039 132 T CA 1.877 63.958 62.100 -0.032 0.000 1.153 132 T CB -0.493 68.362 68.868 -0.021 0.000 0.863 132 T HN 0.605 nan 8.240 nan 0.000 0.428 133 S N 1.894 117.571 115.700 -0.039 0.000 2.419 133 S HA -0.053 4.417 4.470 0.000 0.000 0.235 133 S C 1.984 176.485 174.600 -0.167 0.000 1.019 133 S CA 1.103 59.281 58.200 -0.037 0.000 0.982 133 S CB -0.826 62.415 63.200 0.069 0.000 0.789 133 S HN 0.416 nan 8.310 nan 0.000 0.490 134 L N 1.653 122.663 121.223 -0.355 0.000 2.034 134 L HA 0.230 4.571 4.340 0.000 0.000 0.203 134 L C 2.250 178.964 176.870 -0.259 0.000 1.074 134 L CA 1.381 55.878 54.840 -0.571 0.000 0.748 134 L CB -0.703 40.895 42.059 -0.769 0.000 0.905 134 L HN 0.289 nan 8.230 nan 0.000 0.439 135 I N 0.054 120.527 120.570 -0.162 0.000 2.182 135 I HA -0.441 3.729 4.170 0.000 0.000 0.248 135 I C 2.631 178.702 176.117 -0.076 0.000 1.073 135 I CA 1.972 63.220 61.300 -0.088 0.000 1.335 135 I CB -0.659 37.308 38.000 -0.054 0.000 1.031 135 I HN 0.401 nan 8.210 nan 0.000 0.420 136 K N 1.425 121.779 120.400 -0.076 0.000 1.977 136 K HA -0.209 4.111 4.320 0.000 0.000 0.218 136 K C 2.179 178.749 176.600 -0.050 0.000 1.051 136 K CA 1.786 58.042 56.287 -0.051 0.000 0.953 136 K CB -0.302 32.175 32.500 -0.039 0.000 0.727 136 K HN 0.271 nan 8.250 nan 0.000 0.445 137 L N 1.218 122.401 121.223 -0.066 0.000 2.137 137 L HA -0.216 4.124 4.340 0.000 0.000 0.213 137 L C 2.484 179.332 176.870 -0.036 0.000 1.085 137 L CA 1.102 55.917 54.840 -0.041 0.000 0.760 137 L CB -0.578 41.456 42.059 -0.041 0.000 0.893 137 L HN 0.150 nan 8.230 nan 0.000 0.434 138 V N -0.224 119.656 119.914 -0.057 0.000 2.307 138 V HA -0.257 3.863 4.120 0.000 0.000 0.245 138 V C 2.434 178.515 176.094 -0.021 0.000 1.045 138 V CA 1.635 63.914 62.300 -0.035 0.000 1.024 138 V CB -0.493 31.305 31.823 -0.042 0.000 0.651 138 V HN 0.417 nan 8.190 nan 0.000 0.449 139 K N -0.222 120.163 120.400 -0.026 0.000 2.209 139 K HA -0.182 4.138 4.320 0.000 0.000 0.204 139 K C 1.820 178.413 176.600 -0.012 0.000 1.048 139 K CA 1.429 57.705 56.287 -0.019 0.000 0.940 139 K CB -0.239 32.249 32.500 -0.021 0.000 0.729 139 K HN 0.478 nan 8.250 nan 0.000 0.451 140 D N 0.862 121.256 120.400 -0.010 0.000 2.097 140 D HA -0.141 4.500 4.640 0.000 0.000 0.197 140 D C 1.778 178.077 176.300 -0.000 0.000 0.984 140 D CA 1.143 55.141 54.000 -0.004 0.000 0.826 140 D CB -0.014 40.786 40.800 -0.000 0.000 0.973 140 D HN -0.053 nan 8.370 nan 0.000 0.460 141 K N 0.789 121.190 120.400 0.003 0.000 2.044 141 K HA -0.081 4.239 4.320 0.000 0.000 0.210 141 K C 2.116 178.720 176.600 0.006 0.000 1.049 141 K CA 0.800 57.092 56.287 0.008 0.000 0.927 141 K CB -0.452 32.057 32.500 0.014 0.000 0.713 141 K HN 0.146 nan 8.250 nan 0.000 0.443 142 I N -0.111 120.460 120.570 0.002 0.000 2.142 142 I HA -0.322 3.848 4.170 0.000 0.000 0.240 142 I C 2.257 178.373 176.117 -0.002 0.000 1.078 142 I CA 1.529 62.829 61.300 0.000 0.000 1.343 142 I CB -0.268 37.729 38.000 -0.005 0.000 1.046 142 I HN 0.160 nan 8.210 nan 0.000 0.405 143 R N 0.442 120.940 120.500 -0.004 0.000 2.120 143 R HA -0.180 4.160 4.340 0.000 0.000 0.234 143 R C 2.274 178.572 176.300 -0.004 0.000 1.123 143 R CA 1.153 57.250 56.100 -0.005 0.000 0.975 143 R CB -0.289 30.007 30.300 -0.006 0.000 0.866 143 R HN 0.410 nan 8.270 nan 0.000 0.446 144 E N 1.198 121.396 120.200 -0.002 0.000 2.051 144 E HA -0.238 4.112 4.350 0.000 0.000 0.192 144 E C 1.672 178.270 176.600 -0.004 0.000 0.991 144 E CA 1.550 57.948 56.400 -0.002 0.000 0.799 144 E CB 0.149 29.849 29.700 0.001 0.000 0.748 144 E HN 0.264 nan 8.360 nan 0.000 0.449 145 R N 0.122 120.622 120.500 -0.001 0.000 2.299 145 R HA 0.068 4.409 4.340 0.000 0.000 0.197 145 R C 1.291 177.589 176.300 -0.004 0.000 0.971 145 R CA 1.109 57.208 56.100 -0.001 0.000 1.030 145 R CB -0.004 30.299 30.300 0.005 0.000 0.932 145 R HN 0.053 nan 8.270 nan 0.000 0.477 146 D N 0.426 120.823 120.400 -0.005 0.000 2.197 146 D HA -0.058 4.582 4.640 0.000 0.000 0.212 146 D C 1.700 177.994 176.300 -0.010 0.000 0.963 146 D CA 1.762 55.758 54.000 -0.006 0.000 0.864 146 D CB -0.022 40.775 40.800 -0.005 0.000 1.009 146 D HN 0.338 nan 8.370 nan 0.000 0.479 147 S N 0.357 116.050 115.700 -0.010 0.000 2.419 147 S HA -0.171 4.299 4.470 0.000 0.000 0.235 147 S C 1.804 176.391 174.600 -0.022 0.000 1.019 147 S CA 0.967 59.159 58.200 -0.013 0.000 0.982 147 S CB -0.096 63.097 63.200 -0.011 0.000 0.789 147 S HN 0.130 nan 8.310 nan 0.000 0.490 148 K N 1.000 121.387 120.400 -0.022 0.000 1.991 148 K HA -0.062 4.258 4.320 0.000 0.000 0.207 148 K C 2.213 178.794 176.600 -0.032 0.000 1.045 148 K CA 1.683 57.952 56.287 -0.031 0.000 0.937 148 K CB -0.585 31.901 32.500 -0.023 0.000 0.720 148 K HN 0.407 nan 8.250 nan 0.000 0.438 149 T N 0.909 115.451 114.554 -0.020 0.000 2.564 149 T HA -0.075 4.275 4.350 0.000 0.000 0.259 149 T C 0.917 175.606 174.700 -0.018 0.000 1.087 149 T CA 1.396 63.486 62.100 -0.017 0.000 1.184 149 T CB -0.229 68.633 68.868 -0.009 0.000 0.864 149 T HN 0.143 nan 8.240 nan 0.000 0.403 150 S N 2.736 118.428 115.700 -0.013 0.000 3.900 150 S HA 0.130 4.600 4.470 0.000 0.000 0.248 150 S C 0.095 174.688 174.600 -0.012 0.000 1.310 150 S CA -0.237 57.957 58.200 -0.010 0.000 0.915 150 S CB -0.233 62.963 63.200 -0.007 0.000 1.588 150 S HN 0.250 nan 8.310 nan 0.000 0.472 151 Q N 3.089 122.880 119.800 -0.015 0.000 2.307 151 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 151 Q C -0.594 175.405 176.000 -0.002 0.000 0.998 151 Q CA -0.074 55.721 55.803 -0.013 0.000 0.923 151 Q CB 0.801 29.522 28.738 -0.028 0.000 1.196 151 Q HN 0.346 nan 8.270 nan 0.000 0.416 152 V N 7.028 126.942 119.914 0.000 0.000 2.567 152 V HA 0.262 4.382 4.120 0.000 0.000 0.289 152 V C -1.943 174.145 176.094 -0.009 0.000 1.049 152 V CA -1.589 60.709 62.300 -0.004 0.000 0.969 152 V CB 0.852 32.671 31.823 -0.007 0.000 0.995 152 V HN 0.801 nan 8.190 nan 0.000 0.471 153 P HA -0.146 nan 4.420 nan 0.000 0.255 153 P C -0.071 177.186 177.300 -0.072 0.000 1.104 153 P CA 0.524 63.608 63.100 -0.027 0.000 0.764 153 P CB -0.220 31.467 31.700 -0.022 0.000 0.682 154 V N 2.102 121.955 119.914 -0.102 0.000 2.266 154 V HA 0.033 4.153 4.120 0.000 0.000 0.240 154 V C 1.056 176.851 176.094 -0.498 0.000 1.225 154 V CA -0.733 61.426 62.300 -0.236 0.000 1.237 154 V CB -1.054 30.642 31.823 -0.210 0.000 1.343 154 V HN 0.535 nan 8.190 nan 0.000 0.496 155 K N 3.483 123.682 120.400 -0.336 0.000 2.469 155 K HA 0.112 4.432 4.320 0.000 0.000 0.274 155 K C -0.608 175.690 176.600 -0.503 0.000 0.983 155 K CA 0.212 56.309 56.287 -0.316 0.000 0.974 155 K CB 0.385 32.793 32.500 -0.152 0.000 0.913 155 K HN 0.826 nan 8.250 nan 0.000 0.493 156 H N -0.472 118.500 119.070 -0.162 0.000 2.754 156 H HA 0.544 5.100 4.556 0.000 0.000 0.352 156 H C -1.023 174.076 175.328 -0.382 0.000 1.213 156 H CA -1.094 54.747 56.048 -0.346 0.000 1.244 156 H CB 2.218 31.699 29.762 -0.469 0.000 1.843 156 H HN 0.308 nan 8.280 nan 0.000 0.587 157 V N 2.121 121.781 119.914 -0.423 0.000 2.532 157 V HA 0.194 4.314 4.120 0.000 0.000 0.294 157 V C -1.394 174.535 176.094 -0.276 0.000 1.036 157 V CA -0.859 61.287 62.300 -0.258 0.000 0.876 157 V CB 0.272 32.008 31.823 -0.145 0.000 1.012 157 V HN 0.594 nan 8.190 nan 0.000 0.432 158 Y N 3.349 123.748 120.300 0.164 0.000 2.361 158 Y HA 0.769 5.319 4.550 0.000 0.000 0.332 158 Y C 0.630 176.640 175.900 0.184 0.000 1.101 158 Y CA -0.703 57.505 58.100 0.181 0.000 1.137 158 Y CB 1.586 40.090 38.460 0.074 0.000 1.207 158 Y HN 0.482 nan 8.280 nan 0.000 0.463 159 R N 1.060 121.748 120.500 0.313 0.000 2.686 159 R HA 0.670 5.011 4.340 0.000 0.000 0.283 159 R C -1.716 174.618 176.300 0.056 0.000 0.978 159 R CA -1.035 55.130 56.100 0.107 0.000 0.897 159 R CB 2.244 32.489 30.300 -0.091 0.000 1.192 159 R HN 0.402 nan 8.270 nan 0.000 0.457 160 V N 4.954 124.880 119.914 0.020 0.000 2.277 160 V HA 0.198 4.318 4.120 0.000 0.000 0.269 160 V C -0.228 175.856 176.094 -0.017 0.000 1.036 160 V CA -0.645 61.656 62.300 0.002 0.000 0.821 160 V CB 0.642 32.467 31.823 0.004 0.000 1.052 160 V HN 0.472 nan 8.190 nan 0.000 0.462 161 L N 4.457 125.665 121.223 -0.026 0.000 2.475 161 L HA 0.454 4.794 4.340 0.000 0.000 0.253 161 L C 0.447 177.322 176.870 0.008 0.000 1.198 161 L CA 0.262 55.086 54.840 -0.026 0.000 0.814 161 L CB 0.743 42.780 42.059 -0.037 0.000 1.134 161 L HN 0.826 nan 8.230 nan 0.000 0.478 162 Q N 0.805 120.613 119.800 0.014 0.000 2.305 162 Q HA 0.672 5.012 4.340 0.000 0.000 0.271 162 Q C -1.416 174.615 176.000 0.051 0.000 1.046 162 Q CA -0.829 54.998 55.803 0.041 0.000 0.798 162 Q CB 1.766 30.520 28.738 0.026 0.000 1.286 162 Q HN 0.642 nan 8.270 nan 0.000 0.435 163 C N 0.360 119.718 119.300 0.096 0.000 2.608 163 C HA 0.541 5.001 4.460 0.000 0.000 0.325 163 C C -0.108 174.979 174.990 0.162 0.000 1.147 163 C CA -0.908 58.168 59.018 0.096 0.000 1.359 163 C CB 1.677 29.461 27.740 0.073 0.000 1.912 163 C HN 0.871 nan 8.230 nan 0.000 0.466 164 Q N 1.824 121.696 119.800 0.121 0.000 2.474 164 Q HA 0.070 4.410 4.340 0.000 0.000 0.256 164 Q C 1.548 177.671 176.000 0.205 0.000 1.048 164 Q CA 0.664 56.557 55.803 0.150 0.000 0.922 164 Q CB 0.957 29.745 28.738 0.084 0.000 1.288 164 Q HN 0.998 nan 8.270 nan 0.000 0.484 165 E N 1.426 121.796 120.200 0.284 0.000 2.095 165 E HA -0.348 4.002 4.350 0.000 0.000 0.212 165 E C 1.197 177.845 176.600 0.081 0.000 1.044 165 E CA 2.179 58.742 56.400 0.273 0.000 0.857 165 E CB -0.315 29.533 29.700 0.247 0.000 0.764 165 E HN 0.750 nan 8.360 nan 0.000 0.462 166 E N 1.896 122.136 120.200 0.067 0.000 2.007 166 E HA -0.280 4.071 4.350 0.000 0.000 0.203 166 E C 1.787 178.391 176.600 0.007 0.000 1.020 166 E CA 1.581 57.998 56.400 0.028 0.000 0.845 166 E CB -0.787 28.930 29.700 0.029 0.000 0.779 166 E HN 0.638 nan 8.360 nan 0.000 0.466 167 E N 1.711 121.920 120.200 0.015 0.000 2.413 167 E HA -0.072 4.279 4.350 0.000 0.000 0.204 167 E C 1.484 178.079 176.600 -0.008 0.000 1.275 167 E CA -0.107 56.296 56.400 0.004 0.000 1.090 167 E CB -0.017 29.690 29.700 0.013 0.000 1.145 167 E HN 0.259 nan 8.360 nan 0.000 0.472 168 L N 0.737 121.939 121.223 -0.036 0.000 2.049 168 L HA -0.088 4.252 4.340 0.000 0.000 0.203 168 L C 2.005 178.823 176.870 -0.085 0.000 1.074 168 L CA 1.743 56.525 54.840 -0.097 0.000 0.749 168 L CB -1.005 40.923 42.059 -0.218 0.000 0.907 168 L HN 0.257 nan 8.230 nan 0.000 0.439 169 T N -0.143 114.365 114.554 -0.076 0.000 2.684 169 T HA -0.229 4.121 4.350 0.000 0.000 0.267 169 T C 1.844 176.520 174.700 -0.041 0.000 1.036 169 T CA 1.471 63.532 62.100 -0.065 0.000 1.148 169 T CB -0.011 68.825 68.868 -0.054 0.000 0.863 169 T HN 0.371 nan 8.240 nan 0.000 0.436 170 Q N -0.033 119.751 119.800 -0.027 0.000 2.050 170 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 170 Q C 2.431 178.426 176.000 -0.009 0.000 0.980 170 Q CA 1.076 56.870 55.803 -0.015 0.000 0.840 170 Q CB -0.306 28.426 28.738 -0.010 0.000 0.898 170 Q HN 0.415 nan 8.270 nan 0.000 0.424 171 M N 1.010 120.605 119.600 -0.008 0.000 2.082 171 M HA -0.184 4.297 4.480 0.000 0.000 0.258 171 M C 2.173 178.485 176.300 0.019 0.000 1.069 171 M CA 1.866 57.168 55.300 0.003 0.000 1.102 171 M CB -0.557 32.049 32.600 0.010 0.000 1.336 171 M HN 0.155 nan 8.290 nan 0.000 0.404 172 V N -2.035 117.892 119.914 0.022 0.000 2.231 172 V HA -0.154 3.966 4.120 0.000 0.000 0.240 172 V C 2.412 178.523 176.094 0.029 0.000 1.039 172 V CA 2.151 64.479 62.300 0.046 0.000 0.998 172 V CB -1.839 29.991 31.823 0.010 0.000 0.639 172 V HN 0.584 nan 8.190 nan 0.000 0.451 173 S N 1.826 117.525 115.700 -0.001 0.000 2.412 173 S HA -0.314 4.156 4.470 0.000 0.000 0.246 173 S C 1.724 176.335 174.600 0.018 0.000 1.073 173 S CA 3.164 61.364 58.200 -0.001 0.000 1.186 173 S CB -1.205 61.988 63.200 -0.012 0.000 1.084 173 S HN 1.057 nan 8.310 nan 0.000 0.434 174 T N -0.359 114.205 114.554 0.016 0.000 3.332 174 T HA 0.412 4.763 4.350 0.000 0.000 0.246 174 T C 0.334 175.051 174.700 0.028 0.000 0.943 174 T CA -0.303 61.809 62.100 0.021 0.000 0.922 174 T CB -0.635 68.239 68.868 0.011 0.000 1.086 174 T HN 0.468 nan 8.240 nan 0.000 0.590 175 M N 2.001 121.630 119.600 0.048 0.000 2.243 175 M HA 0.142 4.623 4.480 0.000 0.000 0.309 175 M C 0.925 177.273 176.300 0.080 0.000 1.050 175 M CA 0.108 55.446 55.300 0.064 0.000 1.139 175 M CB 0.552 33.226 32.600 0.123 0.000 1.457 175 M HN 0.434 nan 8.290 nan 0.000 0.440 176 S N 1.316 117.050 115.700 0.057 0.000 2.587 176 S HA -0.061 4.409 4.470 0.000 0.000 0.260 176 S C 0.987 175.768 174.600 0.302 0.000 1.353 176 S CA -0.214 58.053 58.200 0.113 0.000 0.995 176 S CB 0.574 63.730 63.200 -0.074 0.000 0.912 176 S HN 0.920 nan 8.310 nan 0.000 0.568 177 D N 1.991 122.552 120.400 0.268 0.000 2.160 177 D HA -0.139 4.501 4.640 0.000 0.000 0.189 177 D C 1.210 177.611 176.300 0.168 0.000 1.003 177 D CA 1.908 56.022 54.000 0.190 0.000 0.846 177 D CB -0.542 40.344 40.800 0.143 0.000 0.949 177 D HN 0.683 nan 8.370 nan 0.000 0.446 178 G N -1.227 107.667 108.800 0.157 0.000 4.222 178 G HA2 0.275 4.235 3.960 0.000 0.000 0.301 178 G HA3 0.275 4.235 3.960 0.000 0.000 0.301 178 G C -0.935 173.856 174.900 -0.181 0.000 1.171 178 G CA -0.551 44.523 45.100 -0.044 0.000 0.937 178 G HN 0.037 nan 8.290 nan 0.000 0.557 179 W N 1.791 123.105 121.300 0.024 0.000 2.329 179 W HA 0.519 5.179 4.660 0.000 0.000 0.312 179 W C 0.002 176.553 176.519 0.054 0.000 1.054 179 W CA -1.033 56.328 57.345 0.026 0.000 1.245 179 W CB 1.376 30.850 29.460 0.023 0.000 1.255 179 W HN -0.245 nan 8.180 nan 0.000 0.436 180 K N 3.760 124.281 120.400 0.202 0.000 2.249 180 K HA 0.202 4.522 4.320 0.000 0.000 0.280 180 K C -0.439 176.313 176.600 0.254 0.000 1.033 180 K CA -0.943 55.461 56.287 0.194 0.000 0.946 180 K CB 0.486 33.058 32.500 0.120 0.000 1.005 180 K HN 0.492 nan 8.250 nan 0.000 0.469 181 F N 2.651 122.670 119.950 0.115 0.000 2.518 181 F HA -0.032 4.495 4.527 0.000 0.000 0.359 181 F C 1.030 176.885 175.800 0.091 0.000 1.118 181 F CA 0.616 58.674 58.000 0.098 0.000 1.287 181 F CB 0.743 39.779 39.000 0.061 0.000 1.132 181 F HN 0.516 nan 8.300 nan 0.000 0.587 182 E N 2.710 122.466 120.200 -0.741 0.000 2.354 182 E HA 0.062 4.412 4.350 0.000 0.000 0.203 182 E C -0.468 175.718 176.600 -0.691 0.000 0.841 182 E CA 0.186 56.324 56.400 -0.437 0.000 1.046 182 E CB 0.588 30.183 29.700 -0.175 0.000 1.040 182 E HN 0.765 nan 8.360 nan 0.000 0.504 183 Q N 0.122 119.231 119.800 -1.152 0.000 2.527 183 Q HA 0.423 4.763 4.340 0.000 0.000 0.280 183 Q C -2.105 173.626 176.000 -0.448 0.000 0.977 183 Q CA -0.555 54.887 55.803 -0.601 0.000 0.837 183 Q CB 1.741 30.355 28.738 -0.207 0.000 1.454 183 Q HN 0.071 nan 8.270 nan 0.000 0.387 184 L N 2.657 123.953 121.223 0.121 0.000 2.362 184 L HA 0.771 5.111 4.340 0.000 0.000 0.275 184 L C -1.647 175.352 176.870 0.216 0.000 0.998 184 L CA -0.458 54.539 54.840 0.262 0.000 0.820 184 L CB 2.074 44.382 42.059 0.415 0.000 1.270 184 L HN 0.525 nan 8.230 nan 0.000 0.415 185 V N 2.939 122.984 119.914 0.218 0.000 2.914 185 V HA 0.698 4.818 4.120 0.000 0.000 0.314 185 V C -0.323 175.868 176.094 0.163 0.000 1.084 185 V CA -0.590 61.805 62.300 0.158 0.000 0.963 185 V CB 2.062 33.921 31.823 0.060 0.000 1.025 185 V HN 0.795 nan 8.190 nan 0.000 0.432 186 S N 1.961 117.666 115.700 0.009 0.000 2.600 186 S HA 0.883 5.353 4.470 0.000 0.000 0.300 186 S C -1.049 173.418 174.600 -0.222 0.000 1.087 186 S CA -0.516 57.516 58.200 -0.281 0.000 0.965 186 S CB 1.220 64.240 63.200 -0.300 0.000 1.089 186 S HN 0.540 nan 8.310 nan 0.000 0.496 187 I N 2.339 122.727 120.570 -0.303 0.000 2.586 187 I HA 0.335 4.505 4.170 0.000 0.000 0.281 187 I C 0.692 176.707 176.117 -0.170 0.000 1.145 187 I CA -0.772 60.421 61.300 -0.178 0.000 1.073 187 I CB 1.291 39.214 38.000 -0.129 0.000 1.238 187 I HN 0.717 nan 8.210 nan 0.000 0.461 200 E N -0.046 120.134 120.200 -0.033 0.000 2.879 200 E HA 0.252 4.602 4.350 0.000 0.000 0.206 200 E C -0.815 175.537 176.600 -0.414 0.000 0.969 200 E CA 0.663 56.948 56.400 -0.191 0.000 1.496 200 E CB 0.547 30.199 29.700 -0.080 0.000 1.454 200 E HN 0.530 nan 8.360 nan 0.000 0.750 201 F N 1.557 121.515 119.950 0.014 0.000 2.520 201 F HA 0.460 4.987 4.527 0.000 0.000 0.322 201 F C -0.069 175.741 175.800 0.017 0.000 1.103 201 F CA -0.755 57.258 58.000 0.022 0.000 0.926 201 F CB 1.758 40.780 39.000 0.037 0.000 1.154 201 F HN -0.222 nan 8.300 nan 0.000 0.453 202 L N 3.333 124.665 121.223 0.181 0.000 2.307 202 L HA 0.481 4.821 4.340 0.000 0.000 0.284 202 L C -0.801 176.135 176.870 0.111 0.000 1.023 202 L CA -0.692 54.210 54.840 0.104 0.000 0.810 202 L CB 1.646 43.731 42.059 0.042 0.000 1.231 202 L HN 0.661 nan 8.230 nan 0.000 0.423 203 C N 4.947 124.289 119.300 0.071 0.000 2.321 203 C HA 0.578 5.038 4.460 0.000 0.000 0.323 203 C C 0.168 175.129 174.990 -0.048 0.000 1.191 203 C CA -0.486 58.553 59.018 0.036 0.000 1.455 203 C CB 0.418 28.216 27.740 0.097 0.000 2.083 203 C HN 0.571 nan 8.230 nan 0.000 0.442 204 V N 6.525 126.355 119.914 -0.140 0.000 2.583 204 V HA 0.557 4.677 4.120 0.000 0.000 0.287 204 V C 0.326 176.336 176.094 -0.139 0.000 1.051 204 V CA 0.051 62.282 62.300 -0.113 0.000 1.010 204 V CB 1.320 33.064 31.823 -0.131 0.000 0.988 204 V HN 0.740 nan 8.190 nan 0.000 0.478 205 V N 3.927 123.867 119.914 0.043 0.000 3.049 205 V HA 0.871 4.991 4.120 0.000 0.000 0.309 205 V C -0.286 176.033 176.094 0.376 0.000 1.148 205 V CA 0.140 62.533 62.300 0.156 0.000 0.990 205 V CB 2.893 34.805 31.823 0.148 0.000 1.039 205 V HN 1.136 nan 8.190 nan 0.000 0.430 206 S N 4.298 120.237 115.700 0.398 0.000 2.697 206 S HA 0.841 5.311 4.470 0.000 0.000 0.289 206 S C -1.103 173.383 174.600 -0.190 0.000 1.149 206 S CA -0.773 57.523 58.200 0.160 0.000 0.850 206 S CB 2.272 65.490 63.200 0.029 0.000 1.151 206 S HN 0.962 nan 8.310 nan 0.000 0.491 207 K N 0.201 120.263 120.400 -0.564 0.000 2.550 207 K HA 0.355 4.675 4.320 0.000 0.000 0.252 207 K C -1.683 174.629 176.600 -0.479 0.000 0.943 207 K CA -0.259 55.545 56.287 -0.804 0.000 0.806 207 K CB 2.076 33.572 32.500 -1.673 0.000 1.289 207 K HN 0.792 nan 8.250 nan 0.000 0.435 208 E N 3.918 123.885 120.200 -0.389 0.000 2.216 208 E HA 0.331 4.681 4.350 0.000 0.000 0.279 208 E C -0.872 175.344 176.600 -0.639 0.000 0.997 208 E CA -0.652 55.496 56.400 -0.420 0.000 0.817 208 E CB 1.090 30.613 29.700 -0.294 0.000 1.096 208 E HN 0.403 nan 8.360 nan 0.000 0.393 209 L N 3.610 124.451 121.223 -0.636 0.000 2.329 209 L HA 0.449 4.789 4.340 0.000 0.000 0.279 209 L C -0.737 175.788 176.870 -0.574 0.000 1.014 209 L CA -0.721 53.793 54.840 -0.543 0.000 0.814 209 L CB 1.319 43.186 42.059 -0.321 0.000 1.257 209 L HN 0.577 nan 8.230 nan 0.000 0.424 210 H N 1.544 120.543 119.070 -0.118 0.000 2.609 210 H HA 0.483 5.039 4.556 0.000 0.000 0.344 210 H C -1.059 174.227 175.328 -0.070 0.000 1.040 210 H CA -0.679 55.314 56.048 -0.092 0.000 1.216 210 H CB 1.485 31.201 29.762 -0.076 0.000 1.529 210 H HN 0.552 nan 8.280 nan 0.000 0.519 211 N N 0.000 118.729 118.700 0.048 0.000 1.763 211 N HA 0.000 4.740 4.740 0.000 0.000 0.220 211 N CA 0.000 53.057 53.050 0.012 0.000 0.885 211 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667