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 3l95_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ FYTTPSTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.009 54.000 0.014 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 1.075 121.653 120.570 0.014 0.000 2.496 2 I HA 0.042 4.212 4.170 0.001 0.000 0.285 2 I C 1.028 177.149 176.117 0.007 0.000 1.080 2 I CA 0.048 61.355 61.300 0.012 0.000 1.404 2 I CB 0.940 38.946 38.000 0.010 0.000 1.403 2 I HN -0.041 nan 8.210 nan 0.000 0.539 3 Q N 6.502 126.311 119.800 0.015 0.000 2.296 3 Q HA 0.225 4.566 4.340 0.001 0.000 0.262 3 Q C -0.918 175.094 176.000 0.020 0.000 0.981 3 Q CA -0.383 55.433 55.803 0.022 0.000 0.905 3 Q CB 0.743 29.497 28.738 0.027 0.000 1.186 3 Q HN 0.461 nan 8.270 nan 0.000 0.399 4 M N 3.651 123.263 119.600 0.021 0.000 2.055 4 M HA 0.211 4.692 4.480 0.001 0.000 0.346 4 M C -0.860 175.467 176.300 0.046 0.000 1.074 4 M CA -0.208 55.102 55.300 0.017 0.000 1.009 4 M CB 0.977 33.563 32.600 -0.025 0.000 1.423 4 M HN 0.441 nan 8.290 nan 0.000 0.410 5 T N 3.841 118.429 114.554 0.056 0.000 2.747 5 T HA 0.318 4.669 4.350 0.001 0.000 0.301 5 T C 0.423 175.173 174.700 0.085 0.000 0.952 5 T CA -0.294 61.846 62.100 0.067 0.000 0.983 5 T CB 0.473 69.376 68.868 0.059 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.494 6 Q N 2.042 121.896 119.800 0.091 0.000 2.259 6 Q HA 0.530 4.871 4.340 0.001 0.000 0.249 6 Q C -0.372 175.695 176.000 0.112 0.000 0.914 6 Q CA -0.354 55.522 55.803 0.122 0.000 0.904 6 Q CB 1.085 29.897 28.738 0.124 0.000 1.213 6 Q HN 0.527 nan 8.270 nan 0.000 0.428 7 S N 2.644 118.421 115.700 0.128 0.000 2.549 7 S HA 0.556 5.027 4.470 0.001 0.000 0.280 7 S C -2.498 172.161 174.600 0.098 0.000 1.109 7 S CA -1.182 57.076 58.200 0.097 0.000 0.905 7 S CB 1.837 65.084 63.200 0.079 0.000 1.081 7 S HN 0.462 nan 8.310 nan 0.000 0.477 8 P HA 0.304 nan 4.420 nan 0.000 0.275 8 P C 0.293 177.635 177.300 0.070 0.000 1.266 8 P CA -0.352 62.786 63.100 0.064 0.000 0.793 8 P CB 0.552 32.284 31.700 0.053 0.000 1.074 9 S N -0.725 115.012 115.700 0.062 0.000 2.368 9 S HA -0.026 4.445 4.470 0.001 0.000 0.224 9 S C 1.064 175.701 174.600 0.063 0.000 1.029 9 S CA 1.342 59.578 58.200 0.059 0.000 0.988 9 S CB -0.372 62.860 63.200 0.053 0.000 0.838 9 S HN 0.816 nan 8.310 nan 0.000 0.462 10 S N 0.186 115.927 115.700 0.067 0.000 2.533 10 S HA 0.668 5.138 4.470 0.001 0.000 0.271 10 S C -1.201 173.446 174.600 0.078 0.000 1.143 10 S CA -1.128 57.121 58.200 0.081 0.000 0.891 10 S CB 1.596 64.848 63.200 0.087 0.000 1.105 10 S HN 0.295 nan 8.310 nan 0.000 0.468 11 L N 0.153 121.430 121.223 0.089 0.000 2.350 11 L HA 1.008 5.349 4.340 0.001 0.000 0.260 11 L C -0.758 176.171 176.870 0.098 0.000 1.015 11 L CA -0.561 54.325 54.840 0.077 0.000 0.821 11 L CB 2.193 44.285 42.059 0.055 0.000 1.370 11 L HN 0.841 nan 8.230 nan 0.000 0.416 12 S N 0.757 116.510 115.700 0.088 0.000 2.669 12 S HA 0.944 5.415 4.470 0.001 0.000 0.315 12 S C -0.304 174.344 174.600 0.080 0.000 1.106 12 S CA -0.073 58.192 58.200 0.108 0.000 1.107 12 S CB 0.885 64.158 63.200 0.123 0.000 0.990 12 S HN 1.214 nan 8.310 nan 0.000 0.471 13 A N 2.706 125.568 122.820 0.070 0.000 2.313 13 A HA 0.929 5.249 4.320 0.001 0.000 0.323 13 A C 0.291 177.892 177.584 0.028 0.000 1.133 13 A CA -0.841 51.217 52.037 0.036 0.000 0.847 13 A CB 1.066 20.073 19.000 0.012 0.000 1.308 13 A HN 1.244 nan 8.150 nan 0.000 0.475 14 S N -0.247 115.456 115.700 0.005 0.000 2.617 14 S HA 0.574 5.045 4.470 0.001 0.000 0.283 14 S C -0.154 174.431 174.600 -0.025 0.000 1.189 14 S CA -0.671 57.523 58.200 -0.011 0.000 1.036 14 S CB 1.136 64.330 63.200 -0.011 0.000 1.014 14 S HN 0.752 nan 8.310 nan 0.000 0.522 15 V N 2.930 122.823 119.914 -0.036 0.000 2.655 15 V HA 0.481 4.601 4.120 0.001 0.000 0.300 15 V C 1.663 177.733 176.094 -0.039 0.000 1.044 15 V CA 1.425 63.701 62.300 -0.039 0.000 1.095 15 V CB -0.145 31.650 31.823 -0.047 0.000 0.952 15 V HN 1.445 nan 8.190 nan 0.000 0.485 16 G N 4.136 112.909 108.800 -0.044 0.000 2.579 16 G HA2 -0.239 3.722 3.960 0.001 0.000 0.222 16 G HA3 -0.239 3.722 3.960 0.001 0.000 0.222 16 G C 0.218 175.087 174.900 -0.051 0.000 1.201 16 G CA 0.238 45.311 45.100 -0.045 0.000 0.710 16 G HN 0.712 nan 8.290 nan 0.000 0.516 17 D N 1.951 122.323 120.400 -0.046 0.000 2.389 17 D HA 0.454 5.095 4.640 0.001 0.000 0.247 17 D C 1.266 177.528 176.300 -0.064 0.000 1.128 17 D CA -0.256 53.716 54.000 -0.047 0.000 0.884 17 D CB 0.476 41.255 40.800 -0.034 0.000 1.194 17 D HN 0.735 nan 8.370 nan 0.000 0.441 18 R N 1.318 121.775 120.500 -0.072 0.000 2.615 18 R HA 0.507 4.848 4.340 0.001 0.000 0.270 18 R C -0.968 175.277 176.300 -0.091 0.000 1.081 18 R CA -0.636 55.406 56.100 -0.096 0.000 1.154 18 R CB 0.650 30.891 30.300 -0.098 0.000 1.063 18 R HN 0.155 nan 8.270 nan 0.000 0.519 19 V N 0.684 120.527 119.914 -0.119 0.000 3.001 19 V HA 0.476 4.596 4.120 0.001 0.000 0.314 19 V C -0.550 175.460 176.094 -0.140 0.000 1.099 19 V CA -0.865 61.368 62.300 -0.112 0.000 0.989 19 V CB 2.469 34.224 31.823 -0.115 0.000 1.040 19 V HN 0.952 nan 8.190 nan 0.000 0.434 20 T N 4.166 118.649 114.554 -0.118 0.000 3.031 20 T HA 0.547 4.898 4.350 0.001 0.000 0.305 20 T C -0.872 173.765 174.700 -0.106 0.000 0.985 20 T CA -0.224 61.799 62.100 -0.127 0.000 1.008 20 T CB 0.762 69.579 68.868 -0.085 0.000 1.005 20 T HN 0.320 nan 8.240 nan 0.000 0.444 21 I N 4.084 124.556 120.570 -0.162 0.000 2.392 21 I HA 0.440 4.610 4.170 0.001 0.000 0.295 21 I C 1.026 177.163 176.117 0.033 0.000 0.985 21 I CA -0.704 60.557 61.300 -0.064 0.000 1.221 21 I CB 1.388 39.335 38.000 -0.089 0.000 1.366 21 I HN 0.659 nan 8.210 nan 0.000 0.467 22 T N 2.019 116.668 114.554 0.159 0.000 2.925 22 T HA 0.569 4.920 4.350 0.001 0.000 0.285 22 T C -0.432 174.488 174.700 0.366 0.000 1.021 22 T CA -0.706 61.544 62.100 0.250 0.000 1.042 22 T CB 1.993 70.948 68.868 0.145 0.000 1.037 22 T HN 0.705 nan 8.240 nan 0.000 0.481 23 c N 2.635 121.488 118.600 0.422 0.000 2.482 23 c HA 0.822 5.393 4.570 0.001 0.000 0.317 23 c C -0.406 173.845 174.090 0.268 0.000 1.197 23 c CA -0.712 55.790 56.329 0.288 0.000 1.432 23 c CB 0.800 43.394 42.510 0.139 0.000 2.062 23 c HN 1.182 nan 8.230 nan 0.000 0.471 24 R N 3.958 124.562 120.500 0.173 0.000 2.480 24 R HA 0.750 5.090 4.340 0.001 0.000 0.306 24 R C -0.424 175.947 176.300 0.118 0.000 0.958 24 R CA -0.060 56.128 56.100 0.147 0.000 0.861 24 R CB 1.495 31.848 30.300 0.088 0.000 1.171 24 R HN 0.960 nan 8.270 nan 0.000 0.445 25 A N 2.150 125.052 122.820 0.138 0.000 2.295 25 A HA 0.310 4.630 4.320 0.001 0.000 0.318 25 A C 0.947 178.558 177.584 0.045 0.000 1.134 25 A CA -0.164 51.923 52.037 0.083 0.000 0.827 25 A CB 1.140 20.204 19.000 0.106 0.000 1.136 25 A HN 0.998 nan 8.150 nan 0.000 0.493 26 S N 0.566 116.282 115.700 0.026 0.000 2.383 26 S HA -0.076 4.395 4.470 0.001 0.000 0.227 26 S C 0.789 175.393 174.600 0.006 0.000 1.026 26 S CA 1.260 59.470 58.200 0.017 0.000 0.981 26 S CB -0.430 62.780 63.200 0.017 0.000 0.818 26 S HN 0.933 nan 8.310 nan 0.000 0.472 27 Q N 0.180 119.979 119.800 -0.002 0.000 2.668 27 Q HA 0.391 4.732 4.340 0.001 0.000 0.298 27 Q C -1.435 174.528 176.000 -0.063 0.000 1.071 27 Q CA -0.986 54.803 55.803 -0.023 0.000 0.789 27 Q CB 0.592 29.324 28.738 -0.011 0.000 1.497 27 Q HN 0.172 nan 8.270 nan 0.000 0.460 28 D N 1.213 121.548 120.400 -0.110 0.000 2.451 28 D HA 0.002 4.643 4.640 0.001 0.000 0.254 28 D C 0.545 176.564 176.300 -0.469 0.000 1.204 28 D CA 0.210 54.084 54.000 -0.210 0.000 0.896 28 D CB 0.995 41.675 40.800 -0.200 0.000 1.136 28 D HN 0.484 nan 8.370 nan 0.000 0.499 29 V N 1.621 121.309 119.914 -0.378 0.000 3.177 29 V HA 0.152 4.272 4.120 0.001 0.000 0.342 29 V C 1.167 176.961 176.094 -0.499 0.000 1.379 29 V CA 0.269 62.203 62.300 -0.610 0.000 1.191 29 V CB -0.536 31.150 31.823 -0.229 0.000 1.167 29 V HN 0.728 nan 8.190 nan 0.000 0.471 30 S N 1.619 117.065 115.700 -0.424 0.000 4.137 30 S HA -0.431 4.040 4.470 0.001 0.000 0.550 30 S C 1.290 175.962 174.600 0.120 0.000 1.887 30 S CA 2.799 60.934 58.200 -0.109 0.000 4.230 30 S CB -1.675 61.529 63.200 0.006 0.000 0.378 30 S HN 1.456 nan 8.310 nan 0.000 0.490 31 T N 0.612 115.225 114.554 0.097 0.000 3.200 31 T HA 0.663 5.014 4.350 0.001 0.000 0.284 31 T C -0.107 174.548 174.700 -0.075 0.000 1.009 31 T CA 0.819 63.000 62.100 0.136 0.000 0.907 31 T CB -0.368 68.599 68.868 0.165 0.000 1.120 31 T HN 1.172 nan 8.240 nan 0.000 0.534 32 A N 1.656 124.304 122.820 -0.287 0.000 3.015 32 A HA 0.666 4.987 4.320 0.001 0.000 0.293 32 A C -0.430 176.469 177.584 -1.142 0.000 1.572 32 A CA -0.292 51.199 52.037 -0.910 0.000 1.274 32 A CB -0.265 18.224 19.000 -0.853 0.000 1.156 32 A HN 0.396 nan 8.150 nan 0.000 0.562 33 V N 0.692 120.206 119.914 -0.667 0.000 2.851 33 V HA 0.760 4.880 4.120 0.001 0.000 0.307 33 V C -0.061 176.021 176.094 -0.021 0.000 1.129 33 V CA -0.184 61.850 62.300 -0.444 0.000 0.932 33 V CB 1.957 33.259 31.823 -0.868 0.000 1.024 33 V HN 1.014 nan 8.190 nan 0.000 0.426 34 A N 3.393 126.200 122.820 -0.022 0.000 2.413 34 A HA 0.942 5.263 4.320 0.001 0.000 0.307 34 A C -2.043 175.380 177.584 -0.269 0.000 1.087 34 A CA -0.541 51.478 52.037 -0.030 0.000 0.750 34 A CB 1.384 20.352 19.000 -0.053 0.000 1.296 34 A HN 0.782 nan 8.150 nan 0.000 0.423 35 W N 0.578 121.778 121.300 -0.167 0.000 2.600 35 W HA 0.650 5.310 4.660 0.001 0.000 0.325 35 W C -1.207 175.204 176.519 -0.181 0.000 1.034 35 W CA 0.047 57.370 57.345 -0.036 0.000 1.226 35 W CB 1.392 30.902 29.460 0.083 0.000 1.379 35 W HN 0.604 nan 8.180 nan 0.000 0.466 36 Y N 1.334 121.878 120.300 0.406 0.000 2.468 36 Y HA 0.425 4.976 4.550 0.001 0.000 0.342 36 Y C 0.073 176.093 175.900 0.200 0.000 1.021 36 Y CA -1.304 56.942 58.100 0.243 0.000 1.079 36 Y CB 1.958 40.520 38.460 0.170 0.000 1.226 36 Y HN 0.278 nan 8.280 nan 0.000 0.460 37 Q N 2.876 122.765 119.800 0.150 0.000 2.333 37 Q HA 0.311 4.652 4.340 0.001 0.000 0.268 37 Q C -1.524 174.395 176.000 -0.134 0.000 1.007 37 Q CA -0.789 54.894 55.803 -0.200 0.000 0.810 37 Q CB 1.649 30.221 28.738 -0.275 0.000 1.264 37 Q HN 0.797 nan 8.270 nan 0.000 0.452 38 Q N 4.184 123.882 119.800 -0.170 0.000 2.339 38 Q HA 0.315 4.655 4.340 0.001 0.000 0.268 38 Q C -1.258 174.624 176.000 -0.196 0.000 1.027 38 Q CA -0.501 55.236 55.803 -0.111 0.000 0.759 38 Q CB 1.232 29.972 28.738 0.002 0.000 1.244 38 Q HN 0.495 nan 8.270 nan 0.000 0.464 39 K N 4.285 124.562 120.400 -0.205 0.000 2.237 39 K HA 0.146 4.467 4.320 0.001 0.000 0.270 39 K C -1.855 174.644 176.600 -0.168 0.000 1.015 39 K CA -1.578 54.549 56.287 -0.268 0.000 0.949 39 K CB 0.695 33.075 32.500 -0.199 0.000 0.976 39 K HN 0.392 nan 8.250 nan 0.000 0.472 40 P HA -0.226 nan 4.420 nan 0.000 0.212 40 P C 0.789 178.073 177.300 -0.027 0.000 1.174 40 P CA 1.420 64.489 63.100 -0.051 0.000 0.934 40 P CB 0.038 31.755 31.700 0.028 0.000 0.791 41 G N -0.987 107.805 108.800 -0.013 0.000 3.562 41 G HA2 0.136 4.097 3.960 0.001 0.000 0.279 41 G HA3 0.136 4.097 3.960 0.001 0.000 0.279 41 G C 0.150 175.034 174.900 -0.026 0.000 1.314 41 G CA -0.025 45.068 45.100 -0.012 0.000 1.189 41 G HN 0.238 nan 8.290 nan 0.000 0.562 42 K N -1.106 119.268 120.400 -0.044 0.000 2.439 42 K HA 0.707 5.027 4.320 0.001 0.000 0.260 42 K C -0.527 176.033 176.600 -0.067 0.000 1.032 42 K CA -0.870 55.387 56.287 -0.050 0.000 0.882 42 K CB 2.132 34.602 32.500 -0.050 0.000 1.420 42 K HN 0.088 nan 8.250 nan 0.000 0.455 43 A N 1.433 124.213 122.820 -0.067 0.000 2.279 43 A HA 0.608 4.929 4.320 0.001 0.000 0.303 43 A C -2.432 175.100 177.584 -0.086 0.000 1.108 43 A CA -1.391 50.593 52.037 -0.089 0.000 0.830 43 A CB -0.170 18.781 19.000 -0.081 0.000 1.106 43 A HN 0.359 nan 8.150 nan 0.000 0.493 44 P HA 0.308 nan 4.420 nan 0.000 0.270 44 P C -0.793 176.512 177.300 0.007 0.000 1.223 44 P CA -0.009 63.048 63.100 -0.072 0.000 0.785 44 P CB 0.419 32.007 31.700 -0.186 0.000 0.923 45 K N 0.667 121.118 120.400 0.085 0.000 2.426 45 K HA 0.454 4.775 4.320 0.001 0.000 0.251 45 K C -1.069 175.636 176.600 0.174 0.000 0.941 45 K CA -1.113 55.236 56.287 0.102 0.000 0.808 45 K CB 1.733 34.256 32.500 0.039 0.000 1.265 45 K HN 0.220 nan 8.250 nan 0.000 0.432 46 L N 4.192 125.464 121.223 0.082 0.000 2.361 46 L HA 0.153 4.494 4.340 0.001 0.000 0.278 46 L C 0.196 177.033 176.870 -0.054 0.000 1.113 46 L CA 0.489 55.245 54.840 -0.139 0.000 0.849 46 L CB 0.062 41.867 42.059 -0.424 0.000 1.155 46 L HN 0.737 nan 8.230 nan 0.000 0.452 47 L N 5.101 126.291 121.223 -0.055 0.000 2.265 47 L HA 0.265 4.606 4.340 0.001 0.000 0.195 47 L C 0.161 177.100 176.870 0.115 0.000 1.083 47 L CA 0.208 55.039 54.840 -0.015 0.000 0.798 47 L CB 0.047 42.023 42.059 -0.137 0.000 0.989 47 L HN 0.431 nan 8.230 nan 0.000 0.472 48 I N -0.340 120.309 120.570 0.132 0.000 2.582 48 I HA 0.271 4.442 4.170 0.001 0.000 0.292 48 I C -1.086 175.165 176.117 0.225 0.000 1.066 48 I CA -0.594 60.825 61.300 0.199 0.000 1.053 48 I CB 1.886 40.026 38.000 0.232 0.000 1.241 48 I HN 0.049 nan 8.210 nan 0.000 0.421 49 Y N 1.936 122.340 120.300 0.173 0.000 2.536 49 Y HA 0.609 5.159 4.550 0.001 0.000 0.347 49 Y C 0.703 176.769 175.900 0.277 0.000 1.000 49 Y CA -1.329 56.863 58.100 0.154 0.000 1.051 49 Y CB 1.665 40.148 38.460 0.038 0.000 1.259 49 Y HN 0.614 nan 8.280 nan 0.000 0.468 50 S N 1.165 117.084 115.700 0.366 0.000 3.748 50 S HA -0.127 4.344 4.470 0.001 0.000 0.329 50 S C 0.948 175.700 174.600 0.253 0.000 1.104 50 S CA 1.087 59.434 58.200 0.245 0.000 0.954 50 S CB -1.674 61.554 63.200 0.047 0.000 0.910 50 S HN 2.478 nan 8.310 nan 0.000 0.494 51 A N -1.025 121.924 122.820 0.215 0.000 1.693 51 A HA -0.319 4.002 4.320 0.001 0.000 0.227 51 A C 1.763 179.501 177.584 0.257 0.000 0.457 51 A CA 2.367 54.572 52.037 0.279 0.000 1.106 51 A CB -2.337 16.863 19.000 0.332 0.000 1.453 51 A HN 1.948 nan 8.150 nan 0.000 0.714 52 S N -1.935 113.897 115.700 0.219 0.000 2.589 52 S HA 0.525 4.996 4.470 0.001 0.000 0.235 52 S C 0.127 174.644 174.600 -0.138 0.000 1.051 52 S CA 0.249 58.461 58.200 0.020 0.000 0.978 52 S CB -0.010 63.132 63.200 -0.097 0.000 0.929 52 S HN 0.603 nan 8.310 nan 0.000 0.523 53 F N 2.142 121.928 119.950 -0.274 0.000 2.411 53 F HA 0.524 5.051 4.527 0.001 0.000 0.350 53 F C -0.106 175.417 175.800 -0.463 0.000 1.114 53 F CA -0.968 56.743 58.000 -0.482 0.000 1.135 53 F CB 1.077 39.512 39.000 -0.943 0.000 1.120 53 F HN 0.073 nan 8.300 nan 0.000 0.495 54 L N 5.454 126.671 121.223 -0.009 0.000 2.265 54 L HA 0.278 4.619 4.340 0.001 0.000 0.288 54 L C -0.636 176.436 176.870 0.337 0.000 1.058 54 L CA -0.422 54.499 54.840 0.134 0.000 0.809 54 L CB 0.045 42.161 42.059 0.095 0.000 1.179 54 L HN 0.470 nan 8.230 nan 0.000 0.429 55 Y N 3.462 123.930 120.300 0.280 0.000 2.379 55 Y HA 0.185 4.735 4.550 0.001 0.000 0.337 55 Y C 0.791 176.788 175.900 0.161 0.000 1.238 55 Y CA 0.086 58.371 58.100 0.307 0.000 1.405 55 Y CB 0.983 39.572 38.460 0.215 0.000 1.310 55 Y HN 0.702 nan 8.280 nan 0.000 0.569 56 S N 2.563 117.889 115.700 -0.624 0.000 2.549 56 S HA 0.347 4.817 4.470 0.001 0.000 0.286 56 S C 0.895 175.317 174.600 -0.297 0.000 1.314 56 S CA 0.694 58.635 58.200 -0.431 0.000 1.062 56 S CB -0.571 62.327 63.200 -0.503 0.000 0.865 56 S HN 1.508 nan 8.310 nan 0.000 0.498 57 G N 2.750 111.485 108.800 -0.108 0.000 2.143 57 G HA2 -0.206 3.755 3.960 0.001 0.000 0.249 57 G HA3 -0.206 3.755 3.960 0.001 0.000 0.249 57 G C -0.032 174.888 174.900 0.032 0.000 0.981 57 G CA 0.121 45.204 45.100 -0.029 0.000 0.665 57 G HN 0.979 nan 8.290 nan 0.000 0.528 58 V N 1.643 121.589 119.914 0.054 0.000 2.407 58 V HA 0.476 4.597 4.120 0.001 0.000 0.278 58 V C -1.329 174.854 176.094 0.148 0.000 1.037 58 V CA -1.649 60.704 62.300 0.089 0.000 0.900 58 V CB 1.442 33.316 31.823 0.086 0.000 0.983 58 V HN 0.144 nan 8.190 nan 0.000 0.459 59 P HA 0.051 nan 4.420 nan 0.000 0.265 59 P C 0.918 178.370 177.300 0.252 0.000 1.187 59 P CA 0.131 63.378 63.100 0.245 0.000 0.766 59 P CB 0.495 32.383 31.700 0.314 0.000 0.820 60 S N 3.323 119.101 115.700 0.130 0.000 2.442 60 S HA -0.209 4.262 4.470 0.001 0.000 0.236 60 S C 1.591 176.222 174.600 0.052 0.000 1.007 60 S CA 0.757 59.008 58.200 0.086 0.000 0.965 60 S CB -0.678 62.546 63.200 0.040 0.000 0.773 60 S HN 0.591 nan 8.310 nan 0.000 0.504 61 R N 0.525 121.025 120.500 0.001 0.000 2.159 61 R HA 0.015 4.356 4.340 0.001 0.000 0.237 61 R C -0.068 176.116 176.300 -0.193 0.000 1.131 61 R CA 0.580 56.601 56.100 -0.131 0.000 0.982 61 R CB -0.826 29.335 30.300 -0.231 0.000 0.868 61 R HN 0.373 nan 8.270 nan 0.000 0.453 62 F N 2.146 122.084 119.950 -0.020 0.000 2.459 62 F HA 0.165 4.692 4.527 0.001 0.000 0.346 62 F C 0.766 176.532 175.800 -0.057 0.000 1.128 62 F CA 0.442 58.418 58.000 -0.040 0.000 1.268 62 F CB 1.127 40.132 39.000 0.008 0.000 1.161 62 F HN 0.202 nan 8.300 nan 0.000 0.583 63 S N 0.400 116.150 115.700 0.084 0.000 2.615 63 S HA 0.894 5.365 4.470 0.001 0.000 0.269 63 S C -0.762 173.802 174.600 -0.060 0.000 1.161 63 S CA -0.738 57.464 58.200 0.003 0.000 0.817 63 S CB 1.587 64.765 63.200 -0.036 0.000 1.131 63 S HN 0.981 nan 8.310 nan 0.000 0.467 64 G N -0.036 108.737 108.800 -0.044 0.000 2.660 64 G HA2 0.784 4.745 3.960 0.001 0.000 0.294 64 G HA3 0.784 4.745 3.960 0.001 0.000 0.294 64 G C -0.942 173.975 174.900 0.029 0.000 1.369 64 G CA -0.313 44.771 45.100 -0.027 0.000 0.912 64 G HN 1.671 nan 8.290 nan 0.000 0.479 65 S N -1.179 114.573 115.700 0.087 0.000 2.625 65 S HA 0.951 5.422 4.470 0.001 0.000 0.271 65 S C -0.106 174.591 174.600 0.161 0.000 1.161 65 S CA -0.033 58.220 58.200 0.088 0.000 0.820 65 S CB 1.631 64.841 63.200 0.016 0.000 1.137 65 S HN 2.725 nan 8.310 nan 0.000 0.470 66 G N 0.008 108.856 108.800 0.079 0.000 2.587 66 G HA2 0.446 4.406 3.960 0.001 0.000 0.686 66 G HA3 0.446 4.406 3.960 0.001 0.000 0.686 66 G C -0.597 174.263 174.900 -0.067 0.000 1.236 66 G CA -0.113 44.947 45.100 -0.066 0.000 0.820 66 G HN 2.335 nan 8.290 nan 0.000 0.645 67 S N 0.035 115.549 115.700 -0.310 0.000 2.535 67 S HA 1.022 5.493 4.470 0.001 0.000 0.272 67 S C 0.746 175.144 174.600 -0.337 0.000 1.149 67 S CA 0.796 58.891 58.200 -0.175 0.000 0.888 67 S CB 1.627 64.834 63.200 0.013 0.000 1.110 67 S HN 3.146 nan 8.310 nan 0.000 0.463 68 G N 2.121 110.805 108.800 -0.194 0.000 3.185 68 G HA2 -0.207 3.753 3.960 0.001 0.000 0.242 68 G HA3 -0.207 3.753 3.960 0.001 0.000 0.242 68 G C 0.797 175.603 174.900 -0.157 0.000 1.754 68 G CA 0.921 45.916 45.100 -0.175 0.000 1.225 68 G HN 2.108 nan 8.290 nan 0.000 0.539 69 T N -2.243 112.153 114.554 -0.263 0.000 2.955 69 T HA 0.366 4.716 4.350 0.001 0.000 0.251 69 T C 0.314 174.879 174.700 -0.225 0.000 1.002 69 T CA 1.245 63.276 62.100 -0.114 0.000 0.970 69 T CB 0.741 69.572 68.868 -0.061 0.000 1.091 69 T HN 0.541 nan 8.240 nan 0.000 0.495 70 D N 0.575 120.677 120.400 -0.495 0.000 2.232 70 D HA 0.507 5.148 4.640 0.001 0.000 0.242 70 D C -1.489 174.403 176.300 -0.680 0.000 1.093 70 D CA -0.541 53.241 54.000 -0.364 0.000 0.845 70 D CB 0.735 41.404 40.800 -0.219 0.000 1.124 70 D HN 0.199 nan 8.370 nan 0.000 0.467 71 F N 0.785 120.798 119.950 0.105 0.000 2.578 71 F HA 0.365 4.893 4.527 0.001 0.000 0.311 71 F C 0.385 176.343 175.800 0.263 0.000 1.094 71 F CA -0.690 57.424 58.000 0.190 0.000 0.923 71 F CB 2.542 41.686 39.000 0.241 0.000 1.230 71 F HN -0.045 nan 8.300 nan 0.000 0.450 72 T N 3.584 118.363 114.554 0.376 0.000 2.881 72 T HA 0.524 4.875 4.350 0.001 0.000 0.290 72 T C -1.503 173.119 174.700 -0.129 0.000 1.000 72 T CA -0.450 61.729 62.100 0.133 0.000 0.978 72 T CB 1.571 70.456 68.868 0.028 0.000 0.997 72 T HN 0.401 nan 8.240 nan 0.000 0.443 73 L N 4.319 125.192 121.223 -0.583 0.000 2.325 73 L HA 0.829 5.170 4.340 0.001 0.000 0.279 73 L C 0.002 176.600 176.870 -0.454 0.000 1.054 73 L CA 0.109 54.419 54.840 -0.883 0.000 0.804 73 L CB 1.209 42.263 42.059 -1.675 0.000 1.200 73 L HN 0.827 nan 8.230 nan 0.000 0.436 74 T N 2.582 116.945 114.554 -0.319 0.000 2.912 74 T HA 0.685 5.036 4.350 0.001 0.000 0.299 74 T C -0.482 174.087 174.700 -0.219 0.000 1.052 74 T CA -0.514 61.450 62.100 -0.227 0.000 0.996 74 T CB 1.112 69.885 68.868 -0.158 0.000 1.070 74 T HN 0.448 nan 8.240 nan 0.000 0.465 75 I N 3.067 123.481 120.570 -0.260 0.000 2.437 75 I HA 0.230 4.401 4.170 0.001 0.000 0.279 75 I C 1.534 177.488 176.117 -0.272 0.000 1.028 75 I CA -0.933 60.142 61.300 -0.374 0.000 1.142 75 I CB 1.898 39.618 38.000 -0.466 0.000 1.266 75 I HN 0.956 nan 8.210 nan 0.000 0.461 76 S N 2.882 118.441 115.700 -0.234 0.000 2.419 76 S HA -0.092 4.379 4.470 0.001 0.000 0.235 76 S C 0.883 175.400 174.600 -0.138 0.000 1.019 76 S CA 0.813 58.921 58.200 -0.154 0.000 0.982 76 S CB 0.040 63.169 63.200 -0.120 0.000 0.789 76 S HN 0.584 nan 8.310 nan 0.000 0.490 77 S N 0.311 115.911 115.700 -0.167 0.000 2.609 77 S HA 0.455 4.926 4.470 0.001 0.000 0.250 77 S C -1.046 173.471 174.600 -0.139 0.000 1.112 77 S CA -0.842 57.283 58.200 -0.125 0.000 1.102 77 S CB 0.559 63.703 63.200 -0.092 0.000 1.124 77 S HN 0.442 nan 8.310 nan 0.000 0.460 78 L N 5.200 126.352 121.223 -0.118 0.000 2.499 78 L HA 0.398 4.738 4.340 0.001 0.000 0.273 78 L C 0.072 176.910 176.870 -0.054 0.000 1.195 78 L CA 1.080 55.862 54.840 -0.096 0.000 0.882 78 L CB 0.506 42.528 42.059 -0.061 0.000 1.133 78 L HN 0.620 nan 8.230 nan 0.000 0.483 79 Q N 6.025 125.808 119.800 -0.029 0.000 2.240 79 Q HA 0.445 4.786 4.340 0.001 0.000 0.260 79 Q C -1.896 174.128 176.000 0.039 0.000 1.018 79 Q CA -1.920 53.885 55.803 0.003 0.000 0.898 79 Q CB 0.444 29.191 28.738 0.015 0.000 1.301 79 Q HN 0.394 nan 8.270 nan 0.000 0.469 80 P HA -0.109 nan 4.420 nan 0.000 0.226 80 P C 0.750 178.112 177.300 0.104 0.000 1.153 80 P CA 1.103 64.223 63.100 0.033 0.000 0.777 80 P CB 0.382 32.080 31.700 -0.004 0.000 0.794 81 E N -0.826 119.451 120.200 0.128 0.000 2.474 81 E HA -0.031 4.319 4.350 0.001 0.000 0.194 81 E C 0.296 177.027 176.600 0.218 0.000 1.041 81 E CA 0.501 57.006 56.400 0.175 0.000 0.874 81 E CB -0.631 29.144 29.700 0.124 0.000 0.914 81 E HN 0.170 nan 8.360 nan 0.000 0.498 82 D N 1.216 121.758 120.400 0.236 0.000 2.349 82 D HA 0.022 4.663 4.640 0.001 0.000 0.224 82 D C 0.399 176.896 176.300 0.329 0.000 1.029 82 D CA -0.015 54.168 54.000 0.304 0.000 0.879 82 D CB -0.546 40.418 40.800 0.274 0.000 0.906 82 D HN 0.315 nan 8.370 nan 0.000 0.528 83 F N 1.392 121.429 119.950 0.145 0.000 2.543 83 F HA 0.424 4.952 4.527 0.001 0.000 0.375 83 F C -0.092 175.766 175.800 0.096 0.000 1.075 83 F CA -0.690 57.392 58.000 0.137 0.000 1.225 83 F CB 0.531 39.573 39.000 0.071 0.000 1.099 83 F HN -0.062 nan 8.300 nan 0.000 0.561 84 A N 3.181 125.801 122.820 -0.333 0.000 2.574 84 A HA 0.433 4.754 4.320 0.001 0.000 0.298 84 A C -0.618 176.820 177.584 -0.243 0.000 0.987 84 A CA -0.865 50.876 52.037 -0.493 0.000 0.678 84 A CB 0.049 18.740 19.000 -0.515 0.000 1.296 84 A HN 0.783 nan 8.150 nan 0.000 0.420 85 T N 1.912 116.344 114.554 -0.203 0.000 2.901 85 T HA 0.493 4.844 4.350 0.001 0.000 0.301 85 T C -0.603 173.964 174.700 -0.221 0.000 1.012 85 T CA 1.006 63.036 62.100 -0.116 0.000 1.135 85 T CB -0.225 68.584 68.868 -0.097 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.539 86 Y N 1.202 121.455 120.300 -0.079 0.000 2.420 86 Y HA 0.528 5.079 4.550 0.001 0.000 0.334 86 Y C -0.399 175.457 175.900 -0.073 0.000 1.094 86 Y CA -0.934 57.229 58.100 0.105 0.000 1.126 86 Y CB 1.335 39.944 38.460 0.250 0.000 1.217 86 Y HN 0.565 nan 8.280 nan 0.000 0.462 87 Y N 1.005 121.590 120.300 0.475 0.000 2.406 87 Y HA 0.449 4.999 4.550 0.001 0.000 0.340 87 Y C -0.260 175.726 175.900 0.143 0.000 0.975 87 Y CA -1.432 56.861 58.100 0.322 0.000 1.056 87 Y CB 1.415 40.048 38.460 0.288 0.000 1.210 87 Y HN 0.743 nan 8.280 nan 0.000 0.448 88 c N 2.213 120.717 118.600 -0.160 0.000 2.401 88 c HA 0.730 5.301 4.570 0.001 0.000 0.365 88 c C -0.321 173.628 174.090 -0.234 0.000 1.250 88 c CA -0.538 55.323 56.329 -0.780 0.000 2.131 88 c CB 0.737 42.559 42.510 -1.146 0.000 2.445 88 c HN 0.918 nan 8.230 nan 0.000 0.550 89 Q N 1.763 121.387 119.800 -0.294 0.000 2.387 89 Q HA 0.605 4.946 4.340 0.001 0.000 0.273 89 Q C -1.241 174.594 176.000 -0.276 0.000 1.089 89 Q CA -0.242 55.400 55.803 -0.268 0.000 0.824 89 Q CB 2.053 30.724 28.738 -0.111 0.000 1.367 89 Q HN 0.932 nan 8.270 nan 0.000 0.443 90 Q N 1.506 121.155 119.800 -0.251 0.000 2.340 90 Q HA 0.433 4.774 4.340 0.001 0.000 0.268 90 Q C -1.251 174.711 176.000 -0.064 0.000 1.031 90 Q CA -0.616 55.047 55.803 -0.234 0.000 0.804 90 Q CB 0.902 29.500 28.738 -0.232 0.000 1.286 90 Q HN 0.641 nan 8.270 nan 0.000 0.448 91 F N -0.085 119.800 119.950 -0.109 0.000 2.841 91 F HA 0.423 4.952 4.527 0.002 0.000 0.358 91 F C -0.158 175.640 175.800 -0.003 0.000 1.261 91 F CA -0.940 57.017 58.000 -0.072 0.000 1.233 91 F CB 0.048 38.998 39.000 -0.084 0.000 1.008 91 F HN 0.606 nan 8.300 nan 0.000 0.507 92 Y N 2.295 122.461 120.300 -0.224 0.000 2.269 92 Y HA 0.111 4.661 4.550 0.001 0.000 0.294 92 Y C 1.233 177.098 175.900 -0.060 0.000 1.120 92 Y CA 1.269 59.274 58.100 -0.159 0.000 1.159 92 Y CB 0.095 38.457 38.460 -0.163 0.000 1.024 92 Y HN 0.202 nan 8.280 nan 0.000 0.532 93 T N -1.917 112.679 114.554 0.069 0.000 2.771 93 T HA 0.248 4.599 4.350 0.001 0.000 0.281 93 T C 1.127 175.830 174.700 0.005 0.000 0.982 93 T CA -0.058 62.050 62.100 0.014 0.000 0.978 93 T CB 1.472 70.371 68.868 0.052 0.000 0.930 93 T HN 0.347 nan 8.240 nan 0.000 0.447 94 T N 0.989 115.535 114.554 -0.013 0.000 2.597 94 T HA -0.050 4.300 4.350 0.001 0.000 0.267 94 T C -1.147 173.551 174.700 -0.003 0.000 1.053 94 T CA 0.656 62.753 62.100 -0.005 0.000 1.165 94 T CB -2.168 66.690 68.868 -0.016 0.000 0.863 94 T HN 0.641 nan 8.240 nan 0.000 0.427 95 P HA 0.305 nan 4.420 nan 0.000 0.263 95 P C -0.355 176.934 177.300 -0.019 0.000 1.345 95 P CA 0.158 63.253 63.100 -0.007 0.000 1.119 95 P CB 0.186 31.885 31.700 -0.002 0.000 1.363 96 S N 3.032 118.708 115.700 -0.039 0.000 2.549 96 S HA 0.334 4.805 4.470 0.001 0.000 0.279 96 S C 0.384 174.884 174.600 -0.167 0.000 1.321 96 S CA -0.177 57.958 58.200 -0.107 0.000 1.054 96 S CB -0.011 63.099 63.200 -0.151 0.000 0.899 96 S HN 0.547 nan 8.310 nan 0.000 0.497 97 T N 2.502 116.927 114.554 -0.215 0.000 2.856 97 T HA 0.707 5.058 4.350 0.001 0.000 0.283 97 T C -0.665 173.850 174.700 -0.308 0.000 1.008 97 T CA -0.658 61.351 62.100 -0.152 0.000 0.997 97 T CB 0.717 69.556 68.868 -0.049 0.000 0.992 97 T HN 0.365 nan 8.240 nan 0.000 0.454 98 F N 0.440 120.388 119.950 -0.003 0.000 2.497 98 F HA 0.702 5.230 4.527 0.002 0.000 0.331 98 F C 1.287 177.122 175.800 0.058 0.000 1.060 98 F CA -0.607 57.405 58.000 0.021 0.000 0.989 98 F CB 1.398 40.389 39.000 -0.015 0.000 1.245 98 F HN 0.969 nan 8.300 nan 0.000 0.486 99 G N 0.210 109.198 108.800 0.314 0.000 2.562 99 G HA2 0.255 4.215 3.960 0.001 0.000 0.275 99 G HA3 0.255 4.215 3.960 0.001 0.000 0.275 99 G C 0.442 175.512 174.900 0.283 0.000 1.196 99 G CA -0.454 44.776 45.100 0.216 0.000 0.908 99 G HN 0.637 nan 8.290 nan 0.000 0.524 100 Q N 0.031 119.935 119.800 0.173 0.000 2.291 100 Q HA 0.187 4.528 4.340 0.001 0.000 0.205 100 Q C 0.833 176.901 176.000 0.113 0.000 0.970 100 Q CA 1.231 57.128 55.803 0.157 0.000 0.876 100 Q CB -0.428 28.370 28.738 0.100 0.000 0.935 100 Q HN 1.869 nan 8.270 nan 0.000 0.455 101 G N -0.293 108.499 108.800 -0.013 0.000 2.617 101 G HA2 -0.072 3.889 3.960 0.001 0.000 0.686 101 G HA3 -0.072 3.889 3.960 0.001 0.000 0.686 101 G C -1.055 173.767 174.900 -0.129 0.000 1.214 101 G CA -0.340 44.548 45.100 -0.353 0.000 0.796 101 G HN 0.170 nan 8.290 nan 0.000 0.654 102 T N 1.688 116.182 114.554 -0.100 0.000 2.864 102 T HA 0.478 4.829 4.350 0.001 0.000 0.299 102 T C 0.171 174.927 174.700 0.093 0.000 1.011 102 T CA -0.587 61.544 62.100 0.052 0.000 0.975 102 T CB 1.472 70.423 68.868 0.138 0.000 0.962 102 T HN 0.667 nan 8.240 nan 0.000 0.448 103 K N 3.072 123.524 120.400 0.087 0.000 2.316 103 K HA 0.418 4.739 4.320 0.001 0.000 0.289 103 K C -0.630 176.081 176.600 0.186 0.000 1.070 103 K CA -0.398 55.967 56.287 0.130 0.000 0.928 103 K CB 0.495 33.065 32.500 0.116 0.000 1.039 103 K HN 0.316 nan 8.250 nan 0.000 0.480 104 V N 7.005 127.075 119.914 0.260 0.000 2.240 104 V HA 0.048 4.169 4.120 0.001 0.000 0.265 104 V C 0.181 176.465 176.094 0.317 0.000 1.073 104 V CA -0.598 61.856 62.300 0.256 0.000 0.857 104 V CB 0.362 32.346 31.823 0.268 0.000 1.114 104 V HN 0.810 nan 8.190 nan 0.000 0.469 105 E N 4.734 125.108 120.200 0.291 0.000 2.371 105 E HA 0.386 4.737 4.350 0.001 0.000 0.257 105 E C -0.856 175.877 176.600 0.223 0.000 1.134 105 E CA -0.638 55.950 56.400 0.315 0.000 0.919 105 E CB 1.747 31.620 29.700 0.289 0.000 1.025 105 E HN 0.255 nan 8.360 nan 0.000 0.438 106 I N 1.127 121.801 120.570 0.172 0.000 2.433 106 I HA 0.274 4.444 4.170 0.001 0.000 0.292 106 I C 0.276 176.434 176.117 0.069 0.000 1.001 106 I CA -0.886 60.467 61.300 0.088 0.000 1.119 106 I CB 1.319 39.326 38.000 0.011 0.000 1.289 106 I HN 0.549 nan 8.210 nan 0.000 0.438 107 K N 5.926 126.349 120.400 0.038 0.000 2.144 107 K HA 0.620 4.941 4.320 0.001 0.000 0.270 107 K C -0.402 176.072 176.600 -0.210 0.000 1.005 107 K CA -0.345 55.948 56.287 0.010 0.000 0.932 107 K CB 1.267 33.813 32.500 0.077 0.000 1.021 107 K HN 0.750 nan 8.250 nan 0.000 0.462 108 R N -0.602 119.642 120.500 -0.427 0.000 2.756 108 R HA 0.229 4.570 4.340 0.001 0.000 0.273 108 R C -1.373 174.779 176.300 -0.246 0.000 1.030 108 R CA -0.963 54.910 56.100 -0.379 0.000 0.887 108 R CB -0.166 29.850 30.300 -0.473 0.000 1.274 108 R HN 0.520 nan 8.270 nan 0.000 0.461 109 T N -0.488 113.991 114.554 -0.124 0.000 2.853 109 T HA 0.273 4.624 4.350 0.001 0.000 0.298 109 T C 0.843 175.592 174.700 0.081 0.000 0.978 109 T CA -0.385 61.711 62.100 -0.006 0.000 1.152 109 T CB 0.394 69.262 68.868 -0.000 0.000 0.914 109 T HN 0.952 nan 8.240 nan 0.000 0.539 110 V N 1.758 121.775 119.914 0.173 0.000 2.416 110 V HA 0.505 4.625 4.120 0.001 0.000 0.260 110 V C 0.850 177.093 176.094 0.248 0.000 1.018 110 V CA -0.817 61.656 62.300 0.288 0.000 1.120 110 V CB -2.054 29.885 31.823 0.193 0.000 1.081 110 V HN 1.176 nan 8.190 nan 0.000 0.474 111 A N 4.593 127.601 122.820 0.314 0.000 2.346 111 A HA 0.809 5.129 4.320 0.001 0.000 0.252 111 A C 0.653 178.408 177.584 0.285 0.000 1.089 111 A CA -0.007 52.181 52.037 0.251 0.000 0.797 111 A CB 0.644 19.783 19.000 0.232 0.000 1.047 111 A HN 2.029 nan 8.150 nan 0.000 0.494 112 A N 2.027 124.954 122.820 0.178 0.000 2.304 112 A HA 0.726 5.047 4.320 0.001 0.000 0.323 112 A C -2.474 175.135 177.584 0.042 0.000 1.195 112 A CA -1.724 50.383 52.037 0.117 0.000 0.826 112 A CB 0.378 19.421 19.000 0.071 0.000 1.184 112 A HN 0.664 nan 8.150 nan 0.000 0.496 113 P HA 0.229 nan 4.420 nan 0.000 0.274 113 P C -0.477 176.744 177.300 -0.130 0.000 1.231 113 P CA -0.133 62.914 63.100 -0.088 0.000 0.790 113 P CB 1.010 32.461 31.700 -0.414 0.000 0.951 114 S N 1.041 116.659 115.700 -0.136 0.000 2.415 114 S HA 0.219 4.690 4.470 0.001 0.000 0.313 114 S C 0.135 174.292 174.600 -0.739 0.000 1.067 114 S CA -0.670 57.318 58.200 -0.353 0.000 1.099 114 S CB 0.372 63.437 63.200 -0.225 0.000 0.991 114 S HN 0.393 nan 8.310 nan 0.000 0.491 115 V N 5.776 125.310 119.914 -0.633 0.000 2.530 115 V HA 0.589 4.710 4.120 0.001 0.000 0.282 115 V C -1.262 174.399 176.094 -0.721 0.000 1.048 115 V CA -0.029 61.947 62.300 -0.540 0.000 0.997 115 V CB 0.029 31.675 31.823 -0.294 0.000 0.987 115 V HN 0.654 nan 8.190 nan 0.000 0.477 116 F N 6.047 125.987 119.950 -0.016 0.000 2.588 116 F HA 0.648 5.176 4.527 0.001 0.000 0.314 116 F C -0.141 175.578 175.800 -0.135 0.000 1.069 116 F CA -0.812 57.117 58.000 -0.119 0.000 0.931 116 F CB 1.869 40.793 39.000 -0.127 0.000 1.260 116 F HN 0.417 nan 8.300 nan 0.000 0.465 117 I N 1.461 121.965 120.570 -0.110 0.000 2.608 117 I HA 0.602 4.773 4.170 0.001 0.000 0.295 117 I C -1.875 174.012 176.117 -0.383 0.000 1.049 117 I CA -0.690 60.594 61.300 -0.027 0.000 1.063 117 I CB 1.661 39.780 38.000 0.198 0.000 1.248 117 I HN 0.475 nan 8.210 nan 0.000 0.424 118 F N 7.328 127.344 119.950 0.110 0.000 2.610 118 F HA 0.501 5.028 4.527 0.001 0.000 0.355 118 F C -2.255 173.462 175.800 -0.138 0.000 1.140 118 F CA -1.950 56.030 58.000 -0.033 0.000 1.037 118 F CB 0.995 39.996 39.000 0.002 0.000 1.287 118 F HN 0.244 nan 8.300 nan 0.000 0.457 119 P HA 0.086 nan 4.420 nan 0.000 0.271 119 P C -2.475 174.727 177.300 -0.164 0.000 1.233 119 P CA -0.983 61.878 63.100 -0.398 0.000 0.789 119 P CB -0.151 31.120 31.700 -0.715 0.000 0.951 120 P HA 0.025 nan 4.420 nan 0.000 0.271 120 P C -0.296 176.920 177.300 -0.140 0.000 1.226 120 P CA 0.068 63.037 63.100 -0.218 0.000 0.765 120 P CB 0.130 31.575 31.700 -0.425 0.000 0.835 121 S N 1.868 117.509 115.700 -0.098 0.000 2.560 121 S HA -0.023 4.447 4.470 0.001 0.000 0.284 121 S C 1.221 175.787 174.600 -0.056 0.000 1.327 121 S CA -0.222 57.940 58.200 -0.063 0.000 1.055 121 S CB 0.268 63.435 63.200 -0.054 0.000 0.868 121 S HN 0.559 nan 8.310 nan 0.000 0.506 122 D N 1.661 122.043 120.400 -0.029 0.000 2.190 122 D HA -0.288 4.353 4.640 0.001 0.000 0.200 122 D C 1.405 177.693 176.300 -0.019 0.000 0.992 122 D CA 1.686 55.679 54.000 -0.012 0.000 0.854 122 D CB -0.578 40.224 40.800 0.004 0.000 0.936 122 D HN 0.858 nan 8.370 nan 0.000 0.462 123 E N 0.252 120.437 120.200 -0.025 0.000 2.130 123 E HA -0.289 4.062 4.350 0.001 0.000 0.196 123 E C 2.141 178.720 176.600 -0.035 0.000 0.998 123 E CA 1.137 57.521 56.400 -0.027 0.000 0.806 123 E CB -0.100 29.582 29.700 -0.029 0.000 0.738 123 E HN 0.442 nan 8.360 nan 0.000 0.459 124 Q N -0.329 119.440 119.800 -0.052 0.000 2.172 124 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 124 Q C 2.092 178.055 176.000 -0.062 0.000 0.964 124 Q CA 0.607 56.371 55.803 -0.066 0.000 0.855 124 Q CB 0.173 28.854 28.738 -0.096 0.000 0.918 124 Q HN 0.245 nan 8.270 nan 0.000 0.444 125 L N 0.822 122.013 121.223 -0.053 0.000 2.109 125 L HA -0.153 4.187 4.340 0.001 0.000 0.207 125 L C 2.037 178.902 176.870 -0.008 0.000 1.086 125 L CA 1.619 56.442 54.840 -0.027 0.000 0.760 125 L CB -0.400 41.661 42.059 0.003 0.000 0.910 125 L HN 0.061 nan 8.230 nan 0.000 0.437 126 K N -1.210 119.185 120.400 -0.008 0.000 2.113 126 K HA -0.189 4.132 4.320 0.001 0.000 0.208 126 K C 2.378 178.973 176.600 -0.007 0.000 1.047 126 K CA 1.569 57.854 56.287 -0.004 0.000 0.928 126 K CB -0.436 32.060 32.500 -0.006 0.000 0.716 126 K HN 0.186 nan 8.250 nan 0.000 0.446 127 S N -0.690 115.001 115.700 -0.016 0.000 2.368 127 S HA -0.050 4.421 4.470 0.001 0.000 0.224 127 S C 1.278 175.870 174.600 -0.014 0.000 1.029 127 S CA 1.483 59.672 58.200 -0.018 0.000 0.988 127 S CB -0.091 63.093 63.200 -0.027 0.000 0.838 127 S HN 0.606 nan 8.310 nan 0.000 0.462 128 G N -0.369 108.421 108.800 -0.016 0.000 2.147 128 G HA2 -0.086 3.875 3.960 0.001 0.000 0.128 128 G HA3 -0.086 3.875 3.960 0.001 0.000 0.128 128 G C -0.021 174.870 174.900 -0.015 0.000 1.026 128 G CA 0.002 45.098 45.100 -0.007 0.000 0.693 128 G HN 0.571 nan 8.290 nan 0.000 0.499 129 T N -0.085 114.445 114.554 -0.041 0.000 2.933 129 T HA 0.766 5.117 4.350 0.001 0.000 0.305 129 T C -0.376 174.247 174.700 -0.128 0.000 1.092 129 T CA 0.264 62.326 62.100 -0.063 0.000 1.008 129 T CB 2.075 70.907 68.868 -0.060 0.000 1.102 129 T HN 1.494 nan 8.240 nan 0.000 0.469 130 A N 1.833 124.545 122.820 -0.179 0.000 2.291 130 A HA 0.726 5.047 4.320 0.001 0.000 0.311 130 A C -0.246 177.148 177.584 -0.318 0.000 1.224 130 A CA -0.666 51.150 52.037 -0.368 0.000 0.821 130 A CB 0.770 19.373 19.000 -0.663 0.000 1.172 130 A HN 0.633 nan 8.150 nan 0.000 0.494 131 S N 1.686 117.213 115.700 -0.289 0.000 2.594 131 S HA 0.413 4.884 4.470 0.001 0.000 0.322 131 S C -0.289 174.173 174.600 -0.230 0.000 1.085 131 S CA -0.439 57.620 58.200 -0.235 0.000 1.116 131 S CB 1.110 64.219 63.200 -0.152 0.000 0.979 131 S HN 0.558 nan 8.310 nan 0.000 0.465 132 V N 4.242 123.979 119.914 -0.295 0.000 2.432 132 V HA 0.318 4.438 4.120 0.001 0.000 0.271 132 V C 0.027 176.078 176.094 -0.071 0.000 1.046 132 V CA -0.486 61.711 62.300 -0.172 0.000 0.945 132 V CB 1.154 32.852 31.823 -0.209 0.000 0.992 132 V HN 0.611 nan 8.190 nan 0.000 0.471 133 V N 4.889 124.926 119.914 0.205 0.000 2.370 133 V HA 0.316 4.437 4.120 0.001 0.000 0.283 133 V C 0.051 176.503 176.094 0.596 0.000 1.023 133 V CA -0.428 62.082 62.300 0.350 0.000 0.857 133 V CB 1.570 33.528 31.823 0.225 0.000 0.985 133 V HN 0.999 nan 8.190 nan 0.000 0.443 134 c N 6.572 125.569 118.600 0.661 0.000 2.341 134 c HA 0.803 5.374 4.570 0.001 0.000 0.338 134 c C -0.364 173.947 174.090 0.368 0.000 1.257 134 c CA -0.525 56.075 56.329 0.451 0.000 1.883 134 c CB 0.714 43.316 42.510 0.152 0.000 2.334 134 c HN 0.816 nan 8.230 nan 0.000 0.524 135 L N 5.895 127.344 121.223 0.378 0.000 2.381 135 L HA 0.747 5.087 4.340 0.001 0.000 0.274 135 L C -1.315 175.715 176.870 0.267 0.000 0.988 135 L CA -0.150 54.929 54.840 0.398 0.000 0.824 135 L CB 1.502 43.937 42.059 0.628 0.000 1.263 135 L HN 0.533 nan 8.230 nan 0.000 0.410 136 L N 4.861 126.212 121.223 0.213 0.000 2.305 136 L HA 0.548 4.889 4.340 0.001 0.000 0.284 136 L C -0.471 176.603 176.870 0.339 0.000 1.013 136 L CA -0.184 54.732 54.840 0.126 0.000 0.819 136 L CB 1.380 43.412 42.059 -0.045 0.000 1.227 136 L HN 0.563 nan 8.230 nan 0.000 0.417 137 N N 2.673 121.535 118.700 0.271 0.000 2.342 137 N HA 0.444 5.185 4.740 0.001 0.000 0.293 137 N C -0.929 174.730 175.510 0.249 0.000 1.026 137 N CA -0.359 52.872 53.050 0.302 0.000 0.857 137 N CB 0.971 39.710 38.487 0.420 0.000 1.256 137 N HN 0.430 nan 8.380 nan 0.000 0.484 138 N N 1.903 120.688 118.700 0.143 0.000 2.608 138 N HA -0.216 4.524 4.740 0.001 0.000 0.273 138 N C -1.448 174.152 175.510 0.149 0.000 1.133 138 N CA 0.993 54.085 53.050 0.069 0.000 0.726 138 N CB -1.238 37.299 38.487 0.083 0.000 0.890 138 N HN 0.476 nan 8.380 nan 0.000 0.548 139 F N -0.903 119.095 119.950 0.080 0.000 2.650 139 F HA 0.842 5.370 4.527 0.001 0.000 0.320 139 F C -0.860 175.112 175.800 0.286 0.000 1.091 139 F CA -1.333 56.713 58.000 0.076 0.000 0.962 139 F CB 1.466 40.343 39.000 -0.205 0.000 1.363 139 F HN 0.054 nan 8.300 nan 0.000 0.482 140 Y N 1.641 122.209 120.300 0.448 0.000 2.474 140 Y HA 0.538 5.089 4.550 0.001 0.000 0.326 140 Y C -3.044 173.104 175.900 0.413 0.000 1.160 140 Y CA -2.006 56.315 58.100 0.369 0.000 1.056 140 Y CB 2.482 41.074 38.460 0.220 0.000 1.330 140 Y HN 0.547 nan 8.280 nan 0.000 0.447 141 P HA 0.210 nan 4.420 nan 0.000 0.279 141 P C 0.143 177.310 177.300 -0.222 0.000 1.282 141 P CA -0.171 62.430 63.100 -0.831 0.000 0.788 141 P CB 1.150 32.435 31.700 -0.693 0.000 1.139 142 R N -0.240 119.890 120.500 -0.616 0.000 2.127 142 R HA -0.135 4.206 4.340 0.001 0.000 0.238 142 R C 0.049 176.354 176.300 0.008 0.000 1.134 142 R CA 1.254 57.062 56.100 -0.486 0.000 0.975 142 R CB -0.349 29.456 30.300 -0.825 0.000 0.865 142 R HN 0.430 nan 8.270 nan 0.000 0.447 143 E N 0.531 120.689 120.200 -0.070 0.000 2.238 143 E HA 0.175 4.526 4.350 0.001 0.000 0.264 143 E C -1.152 175.463 176.600 0.024 0.000 1.136 143 E CA 0.388 56.763 56.400 -0.042 0.000 0.929 143 E CB 1.216 30.851 29.700 -0.108 0.000 1.010 143 E HN 0.357 nan 8.360 nan 0.000 0.440 144 A N 3.874 126.712 122.820 0.031 0.000 2.455 144 A HA 0.584 4.905 4.320 0.001 0.000 0.300 144 A C -0.809 176.742 177.584 -0.055 0.000 1.040 144 A CA -0.911 51.120 52.037 -0.010 0.000 0.697 144 A CB 1.390 20.235 19.000 -0.258 0.000 1.265 144 A HN 0.193 nan 8.150 nan 0.000 0.407 145 K N 1.426 121.783 120.400 -0.072 0.000 2.206 145 K HA 0.638 4.959 4.320 0.001 0.000 0.264 145 K C -1.253 175.279 176.600 -0.113 0.000 0.967 145 K CA -0.376 55.868 56.287 -0.071 0.000 0.844 145 K CB 1.810 34.274 32.500 -0.061 0.000 1.099 145 K HN 0.477 nan 8.250 nan 0.000 0.441 146 V N 4.396 124.244 119.914 -0.109 0.000 2.540 146 V HA 0.361 4.482 4.120 0.001 0.000 0.302 146 V C -0.344 175.639 176.094 -0.184 0.000 1.035 146 V CA -0.774 61.407 62.300 -0.199 0.000 0.873 146 V CB 1.797 33.494 31.823 -0.211 0.000 0.992 146 V HN 0.770 nan 8.190 nan 0.000 0.428 147 Q N 3.362 123.006 119.800 -0.260 0.000 2.397 147 Q HA 0.594 4.935 4.340 0.001 0.000 0.275 147 Q C -1.983 173.857 176.000 -0.266 0.000 1.090 147 Q CA -0.873 54.837 55.803 -0.155 0.000 0.809 147 Q CB 2.316 31.020 28.738 -0.058 0.000 1.362 147 Q HN 0.590 nan 8.270 nan 0.000 0.431 148 W N 1.509 122.819 121.300 0.018 0.000 2.520 148 W HA 0.502 5.163 4.660 0.001 0.000 0.323 148 W C -0.450 176.067 176.519 -0.002 0.000 1.062 148 W CA -0.609 56.754 57.345 0.030 0.000 1.215 148 W CB 1.927 31.424 29.460 0.063 0.000 1.340 148 W HN 0.402 nan 8.180 nan 0.000 0.516 149 K N 2.833 123.363 120.400 0.216 0.000 2.450 149 K HA 0.453 4.773 4.320 0.001 0.000 0.257 149 K C -0.955 175.634 176.600 -0.018 0.000 0.953 149 K CA -0.964 55.358 56.287 0.059 0.000 0.844 149 K CB 1.887 34.382 32.500 -0.009 0.000 1.103 149 K HN 0.352 nan 8.250 nan 0.000 0.429 150 V N -0.013 119.820 119.914 -0.136 0.000 2.293 150 V HA 0.321 4.442 4.120 0.001 0.000 0.275 150 V C -0.645 175.229 176.094 -0.366 0.000 1.021 150 V CA -0.695 61.360 62.300 -0.408 0.000 0.815 150 V CB 0.679 32.217 31.823 -0.475 0.000 1.025 150 V HN 0.817 nan 8.190 nan 0.000 0.448 151 D N 3.957 124.172 120.400 -0.307 0.000 2.699 151 D HA -0.219 4.422 4.640 0.001 0.000 0.239 151 D C 0.879 177.110 176.300 -0.114 0.000 1.136 151 D CA 1.346 55.246 54.000 -0.167 0.000 0.668 151 D CB -1.352 39.400 40.800 -0.081 0.000 1.060 151 D HN 0.980 nan 8.370 nan 0.000 0.429 152 N N -3.101 115.533 118.700 -0.109 0.000 2.900 152 N HA -0.243 4.498 4.740 0.001 0.000 0.240 152 N C 0.283 175.756 175.510 -0.061 0.000 0.953 152 N CA 1.430 54.438 53.050 -0.071 0.000 0.950 152 N CB -1.249 37.206 38.487 -0.053 0.000 1.102 152 N HN 0.622 nan 8.380 nan 0.000 0.593 153 A N 1.032 123.801 122.820 -0.085 0.000 2.395 153 A HA 0.435 4.755 4.320 0.001 0.000 0.286 153 A C 0.452 178.013 177.584 -0.039 0.000 1.193 153 A CA -0.246 51.749 52.037 -0.069 0.000 0.852 153 A CB 0.228 19.161 19.000 -0.112 0.000 1.118 153 A HN 0.261 nan 8.150 nan 0.000 0.524 154 L N 3.191 124.406 121.223 -0.012 0.000 2.418 154 L HA 0.149 4.490 4.340 0.001 0.000 0.274 154 L C 0.410 177.298 176.870 0.029 0.000 1.135 154 L CA 0.959 55.809 54.840 0.017 0.000 0.870 154 L CB 0.352 42.417 42.059 0.011 0.000 1.154 154 L HN 0.755 nan 8.230 nan 0.000 0.462 155 Q N 3.209 123.050 119.800 0.068 0.000 2.226 155 Q HA 0.667 5.008 4.340 0.001 0.000 0.256 155 Q C -0.854 175.198 176.000 0.087 0.000 0.962 155 Q CA -0.810 55.034 55.803 0.068 0.000 0.887 155 Q CB 1.971 30.756 28.738 0.078 0.000 1.282 155 Q HN 0.676 nan 8.270 nan 0.000 0.449 156 S N -0.892 114.845 115.700 0.063 0.000 2.550 156 S HA 0.582 5.052 4.470 0.001 0.000 0.270 156 S C -0.119 174.510 174.600 0.047 0.000 1.145 156 S CA -0.036 58.202 58.200 0.063 0.000 0.852 156 S CB 1.798 65.027 63.200 0.048 0.000 1.119 156 S HN 0.951 nan 8.310 nan 0.000 0.465 157 G N 2.202 111.031 108.800 0.049 0.000 2.176 157 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 157 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 157 G C 0.084 175.002 174.900 0.029 0.000 1.024 157 G CA 0.539 45.661 45.100 0.036 0.000 0.755 157 G HN 0.884 nan 8.290 nan 0.000 0.507 158 N N -1.181 117.537 118.700 0.030 0.000 2.081 158 N HA 0.204 4.944 4.740 0.001 0.000 0.230 158 N C 0.206 175.707 175.510 -0.016 0.000 1.351 158 N CA 0.783 53.835 53.050 0.004 0.000 0.840 158 N CB 0.109 38.592 38.487 -0.007 0.000 1.189 158 N HN 0.938 nan 8.380 nan 0.000 0.503 159 S N -0.412 115.305 115.700 0.028 0.000 2.599 159 S HA 0.628 5.099 4.470 0.001 0.000 0.287 159 S C -1.017 173.634 174.600 0.084 0.000 1.105 159 S CA -0.681 57.547 58.200 0.047 0.000 0.899 159 S CB 2.577 65.868 63.200 0.151 0.000 1.100 159 S HN 0.107 nan 8.310 nan 0.000 0.482 160 Q N 0.599 120.456 119.800 0.096 0.000 2.305 160 Q HA 0.400 4.741 4.340 0.001 0.000 0.271 160 Q C -1.390 174.683 176.000 0.121 0.000 1.046 160 Q CA -0.417 55.441 55.803 0.092 0.000 0.798 160 Q CB 2.810 31.583 28.738 0.058 0.000 1.286 160 Q HN 0.748 nan 8.270 nan 0.000 0.435 161 E N 1.059 121.327 120.200 0.114 0.000 2.191 161 E HA 0.455 4.806 4.350 0.001 0.000 0.278 161 E C -0.972 175.691 176.600 0.105 0.000 0.972 161 E CA -0.353 56.121 56.400 0.122 0.000 0.804 161 E CB 1.609 31.377 29.700 0.112 0.000 1.110 161 E HN 0.351 nan 8.360 nan 0.000 0.394 162 S N 1.539 117.308 115.700 0.115 0.000 2.532 162 S HA 0.452 4.923 4.470 0.001 0.000 0.299 162 S C -0.616 174.061 174.600 0.128 0.000 1.105 162 S CA -0.819 57.444 58.200 0.105 0.000 1.018 162 S CB 1.516 64.770 63.200 0.089 0.000 1.021 162 S HN 0.225 nan 8.310 nan 0.000 0.483 163 V N 2.551 122.542 119.914 0.128 0.000 2.628 163 V HA 0.606 4.727 4.120 0.001 0.000 0.306 163 V C 0.777 176.958 176.094 0.144 0.000 1.045 163 V CA -0.933 61.461 62.300 0.157 0.000 0.905 163 V CB 1.817 33.737 31.823 0.162 0.000 0.997 163 V HN 1.013 nan 8.190 nan 0.000 0.436 164 T N 0.892 115.526 114.554 0.134 0.000 2.788 164 T HA 0.387 4.738 4.350 0.001 0.000 0.287 164 T C 0.085 174.848 174.700 0.105 0.000 1.007 164 T CA -0.651 61.503 62.100 0.090 0.000 1.005 164 T CB 0.912 69.797 68.868 0.030 0.000 1.012 164 T HN 0.603 nan 8.240 nan 0.000 0.530 165 E N 0.571 120.806 120.200 0.058 0.000 2.397 165 E HA 0.134 4.485 4.350 0.001 0.000 0.254 165 E C 0.195 176.567 176.600 -0.380 0.000 1.231 165 E CA -0.377 56.042 56.400 0.032 0.000 0.954 165 E CB 0.318 30.160 29.700 0.238 0.000 1.024 165 E HN 0.742 nan 8.360 nan 0.000 0.481 166 Q N 0.690 119.979 119.800 -0.851 0.000 2.392 166 Q HA -0.021 4.320 4.340 0.001 0.000 0.262 166 Q C -0.332 175.150 176.000 -0.863 0.000 1.003 166 Q CA -0.005 54.966 55.803 -1.388 0.000 0.888 166 Q CB 0.674 28.359 28.738 -1.755 0.000 1.260 166 Q HN 0.255 nan 8.270 nan 0.000 0.435 167 D N 0.486 120.543 120.400 -0.572 0.000 2.341 167 D HA 0.005 4.646 4.640 0.001 0.000 0.245 167 D C 0.210 176.424 176.300 -0.142 0.000 1.106 167 D CA 0.225 54.077 54.000 -0.248 0.000 0.905 167 D CB 1.717 42.410 40.800 -0.179 0.000 1.202 167 D HN 0.550 nan 8.370 nan 0.000 0.426 168 S N 1.983 117.692 115.700 0.015 0.000 2.470 168 S HA 0.015 4.485 4.470 0.001 0.000 0.225 168 S C 1.339 175.965 174.600 0.043 0.000 1.006 168 S CA 0.682 58.941 58.200 0.097 0.000 0.934 168 S CB 0.156 63.432 63.200 0.127 0.000 0.778 168 S HN 0.397 nan 8.310 nan 0.000 0.517 169 K N 0.462 120.866 120.400 0.005 0.000 2.308 169 K HA 0.093 4.414 4.320 0.001 0.000 0.197 169 K C 0.565 177.154 176.600 -0.019 0.000 1.049 169 K CA 1.114 57.402 56.287 0.002 0.000 0.991 169 K CB 0.220 32.723 32.500 0.004 0.000 0.836 169 K HN 0.468 nan 8.250 nan 0.000 0.500 170 D N -1.623 118.748 120.400 -0.047 0.000 2.516 170 D HA 0.020 4.661 4.640 0.001 0.000 0.241 170 D C 0.300 176.532 176.300 -0.113 0.000 1.246 170 D CA 0.012 53.974 54.000 -0.063 0.000 0.808 170 D CB 0.533 41.307 40.800 -0.043 0.000 1.147 170 D HN -0.109 nan 8.370 nan 0.000 0.527 171 S N -0.363 115.238 115.700 -0.164 0.000 3.361 171 S HA -0.177 4.294 4.470 0.001 0.000 0.288 171 S C 0.214 174.649 174.600 -0.276 0.000 1.269 171 S CA 1.086 59.129 58.200 -0.262 0.000 0.976 171 S CB -2.225 60.836 63.200 -0.232 0.000 1.162 171 S HN 0.811 nan 8.310 nan 0.000 0.643 172 T N 0.022 114.446 114.554 -0.217 0.000 2.907 172 T HA 0.702 5.053 4.350 0.001 0.000 0.284 172 T C -0.041 174.476 174.700 -0.305 0.000 1.004 172 T CA -0.604 61.421 62.100 -0.125 0.000 1.063 172 T CB 1.060 69.898 68.868 -0.051 0.000 0.992 172 T HN 0.273 nan 8.240 nan 0.000 0.483 173 Y N 0.344 120.411 120.300 -0.388 0.000 2.392 173 Y HA 0.587 5.138 4.550 0.001 0.000 0.323 173 Y C 1.017 176.460 175.900 -0.761 0.000 1.291 173 Y CA -0.643 57.107 58.100 -0.584 0.000 1.345 173 Y CB 1.707 39.730 38.460 -0.728 0.000 1.320 173 Y HN 0.750 nan 8.280 nan 0.000 0.518 174 S N 1.161 116.693 115.700 -0.280 0.000 2.632 174 S HA 0.751 5.222 4.470 0.001 0.000 0.289 174 S C -1.680 173.033 174.600 0.189 0.000 1.115 174 S CA -0.851 57.334 58.200 -0.025 0.000 0.889 174 S CB 2.192 65.435 63.200 0.072 0.000 1.116 174 S HN 0.557 nan 8.310 nan 0.000 0.486 175 L N 1.534 122.991 121.223 0.389 0.000 2.466 175 L HA 0.764 5.105 4.340 0.001 0.000 0.258 175 L C -1.195 175.823 176.870 0.247 0.000 0.973 175 L CA -0.249 54.786 54.840 0.326 0.000 0.826 175 L CB 2.081 44.390 42.059 0.416 0.000 1.372 175 L HN 0.857 nan 8.230 nan 0.000 0.409 176 S N 1.639 117.458 115.700 0.200 0.000 2.536 176 S HA 0.821 5.292 4.470 0.001 0.000 0.298 176 S C -0.874 173.849 174.600 0.204 0.000 1.083 176 S CA -0.616 57.702 58.200 0.198 0.000 0.995 176 S CB 1.890 65.185 63.200 0.157 0.000 1.058 176 S HN 0.659 nan 8.310 nan 0.000 0.488 177 S N 0.816 116.679 115.700 0.272 0.000 2.538 177 S HA 0.799 5.270 4.470 0.001 0.000 0.288 177 S C -1.373 173.472 174.600 0.408 0.000 1.108 177 S CA -0.424 57.993 58.200 0.361 0.000 0.971 177 S CB 1.502 64.968 63.200 0.445 0.000 1.041 177 S HN 0.877 nan 8.310 nan 0.000 0.483 178 T N 4.610 119.311 114.554 0.246 0.000 3.011 178 T HA 0.410 4.760 4.350 0.001 0.000 0.303 178 T C -1.361 173.257 174.700 -0.137 0.000 0.997 178 T CA -0.492 61.630 62.100 0.037 0.000 1.007 178 T CB 0.852 69.736 68.868 0.027 0.000 1.017 178 T HN 0.411 nan 8.240 nan 0.000 0.443 179 L N 3.111 124.088 121.223 -0.411 0.000 2.268 179 L HA 0.361 4.702 4.340 0.001 0.000 0.289 179 L C 0.889 177.611 176.870 -0.246 0.000 1.064 179 L CA -0.239 54.352 54.840 -0.414 0.000 0.824 179 L CB 0.356 42.010 42.059 -0.675 0.000 1.202 179 L HN 0.599 nan 8.230 nan 0.000 0.433 180 T N 5.284 119.752 114.554 -0.144 0.000 3.185 180 T HA 0.413 4.764 4.350 0.001 0.000 0.287 180 T C 0.245 174.897 174.700 -0.080 0.000 1.051 180 T CA -0.006 62.033 62.100 -0.101 0.000 1.051 180 T CB -0.571 68.261 68.868 -0.060 0.000 1.034 180 T HN 0.255 nan 8.240 nan 0.000 0.685 181 L N 1.556 122.724 121.223 -0.092 0.000 2.330 181 L HA 0.560 4.900 4.340 0.001 0.000 0.271 181 L C 0.870 177.731 176.870 -0.014 0.000 1.013 181 L CA -0.951 53.869 54.840 -0.033 0.000 0.816 181 L CB 1.718 43.776 42.059 -0.002 0.000 1.287 181 L HN 0.407 nan 8.230 nan 0.000 0.435 182 S N 0.720 116.438 115.700 0.029 0.000 2.600 182 S HA 0.056 4.527 4.470 0.001 0.000 0.265 182 S C 1.027 175.677 174.600 0.084 0.000 1.325 182 S CA -0.122 58.102 58.200 0.040 0.000 1.002 182 S CB 0.916 64.145 63.200 0.047 0.000 0.921 182 S HN 0.729 nan 8.310 nan 0.000 0.554 183 K N 1.617 122.063 120.400 0.077 0.000 2.057 183 K HA -0.051 4.270 4.320 0.001 0.000 0.206 183 K C 2.171 178.864 176.600 0.156 0.000 1.050 183 K CA 1.235 57.603 56.287 0.135 0.000 0.935 183 K CB -0.769 31.784 32.500 0.088 0.000 0.715 183 K HN 0.713 nan 8.250 nan 0.000 0.439 184 A N 1.606 124.485 122.820 0.098 0.000 1.917 184 A HA -0.247 4.073 4.320 0.001 0.000 0.219 184 A C 1.882 179.523 177.584 0.094 0.000 1.182 184 A CA 2.286 54.368 52.037 0.075 0.000 0.633 184 A CB -0.790 18.241 19.000 0.051 0.000 0.819 184 A HN 0.520 nan 8.150 nan 0.000 0.448 185 D N -2.234 118.247 120.400 0.134 0.000 2.117 185 D HA -0.149 4.492 4.640 0.001 0.000 0.198 185 D C 1.732 178.220 176.300 0.314 0.000 0.982 185 D CA 1.416 55.535 54.000 0.198 0.000 0.828 185 D CB -0.295 40.612 40.800 0.178 0.000 0.967 185 D HN 0.515 nan 8.370 nan 0.000 0.464 186 Y N 1.250 121.647 120.300 0.162 0.000 2.133 186 Y HA 0.010 4.561 4.550 0.001 0.000 0.287 186 Y C 1.860 177.906 175.900 0.243 0.000 1.134 186 Y CA 1.676 59.897 58.100 0.202 0.000 1.133 186 Y CB -0.268 38.209 38.460 0.028 0.000 0.987 186 Y HN -0.076 nan 8.280 nan 0.000 0.502 187 E N 0.028 120.247 120.200 0.031 0.000 2.463 187 E HA -0.052 4.299 4.350 0.001 0.000 0.191 187 E C 1.436 177.978 176.600 -0.097 0.000 1.083 187 E CA 0.364 56.700 56.400 -0.106 0.000 0.872 187 E CB 0.012 29.750 29.700 0.063 0.000 0.966 187 E HN 0.683 nan 8.360 nan 0.000 0.491 188 K N -1.803 118.530 120.400 -0.112 0.000 2.335 188 K HA 0.088 4.409 4.320 0.001 0.000 0.195 188 K C 0.111 176.514 176.600 -0.328 0.000 1.058 188 K CA 0.188 56.343 56.287 -0.219 0.000 0.988 188 K CB 0.164 32.499 32.500 -0.274 0.000 0.880 188 K HN 0.027 nan 8.250 nan 0.000 0.513 189 H N 0.332 119.350 119.070 -0.087 0.000 2.482 189 H HA 0.272 4.829 4.556 0.001 0.000 0.344 189 H C 0.483 175.670 175.328 -0.235 0.000 1.151 189 H CA -0.620 55.319 56.048 -0.181 0.000 1.300 189 H CB 2.241 31.846 29.762 -0.262 0.000 1.494 189 H HN 0.017 nan 8.280 nan 0.000 0.542 190 K N 1.260 121.569 120.400 -0.153 0.000 2.225 190 K HA 0.159 4.479 4.320 0.001 0.000 0.204 190 K C -0.156 176.320 176.600 -0.206 0.000 1.047 190 K CA 0.309 56.520 56.287 -0.126 0.000 0.970 190 K CB 0.633 33.083 32.500 -0.083 0.000 0.939 190 K HN 0.313 nan 8.250 nan 0.000 0.472 191 V N 1.611 121.318 119.914 -0.345 0.000 2.644 191 V HA 0.176 4.297 4.120 0.001 0.000 0.295 191 V C -1.019 174.647 176.094 -0.713 0.000 1.053 191 V CA -0.325 61.754 62.300 -0.368 0.000 0.987 191 V CB 0.989 32.674 31.823 -0.231 0.000 1.006 191 V HN 0.187 nan 8.190 nan 0.000 0.472 192 Y N 1.973 122.006 120.300 -0.445 0.000 2.563 192 Y HA 0.623 5.174 4.550 0.001 0.000 0.351 192 Y C 0.383 176.174 175.900 -0.181 0.000 1.087 192 Y CA -0.316 57.566 58.100 -0.365 0.000 1.272 192 Y CB 1.191 39.279 38.460 -0.620 0.000 1.095 192 Y HN 0.759 nan 8.280 nan 0.000 0.620 193 A N 0.631 123.485 122.820 0.057 0.000 2.304 193 A HA 0.584 4.905 4.320 0.001 0.000 0.271 193 A C -0.339 177.268 177.584 0.038 0.000 1.091 193 A CA -0.403 51.662 52.037 0.046 0.000 0.812 193 A CB 0.626 19.612 19.000 -0.024 0.000 1.056 193 A HN 0.785 nan 8.150 nan 0.000 0.489 194 c N 2.162 120.690 118.600 -0.121 0.000 2.521 194 c HA 0.435 5.006 4.570 0.001 0.000 0.291 194 c C -0.115 173.787 174.090 -0.313 0.000 1.074 194 c CA -0.633 55.436 56.329 -0.433 0.000 1.495 194 c CB -0.954 41.279 42.510 -0.462 0.000 1.862 194 c HN 0.865 nan 8.230 nan 0.000 0.418 195 E N 3.606 123.631 120.200 -0.292 0.000 2.290 195 E HA 0.402 4.753 4.350 0.001 0.000 0.277 195 E C -1.078 175.382 176.600 -0.233 0.000 1.035 195 E CA 0.235 56.512 56.400 -0.205 0.000 0.873 195 E CB 1.289 30.900 29.700 -0.147 0.000 1.029 195 E HN 0.612 nan 8.360 nan 0.000 0.419 196 V N 4.154 123.953 119.914 -0.192 0.000 2.531 196 V HA 0.333 4.454 4.120 0.001 0.000 0.301 196 V C -0.052 175.959 176.094 -0.139 0.000 1.034 196 V CA -0.843 61.343 62.300 -0.191 0.000 0.865 196 V CB 1.901 33.592 31.823 -0.220 0.000 0.995 196 V HN 0.782 nan 8.190 nan 0.000 0.424 197 T N 1.036 115.520 114.554 -0.118 0.000 2.829 197 T HA 0.735 5.086 4.350 0.001 0.000 0.280 197 T C -0.772 173.912 174.700 -0.025 0.000 0.999 197 T CA -0.598 61.457 62.100 -0.075 0.000 0.983 197 T CB 1.812 70.636 68.868 -0.073 0.000 0.968 197 T HN 0.802 nan 8.240 nan 0.000 0.446 198 H N 0.795 119.775 119.070 -0.150 0.000 3.014 198 H HA 0.243 4.800 4.556 0.001 0.000 0.337 198 H C 0.314 175.585 175.328 -0.095 0.000 1.320 198 H CA -0.533 55.423 56.048 -0.154 0.000 1.128 198 H CB 2.545 32.175 29.762 -0.219 0.000 1.862 198 H HN 0.787 nan 8.280 nan 0.000 0.536 199 Q N 1.527 121.000 119.800 -0.544 0.000 2.167 199 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 199 Q C 1.548 177.496 176.000 -0.086 0.000 0.970 199 Q CA 1.682 57.313 55.803 -0.287 0.000 0.855 199 Q CB -0.131 28.402 28.738 -0.340 0.000 0.911 199 Q HN 0.805 nan 8.270 nan 0.000 0.438 200 G N -0.121 108.713 108.800 0.056 0.000 2.572 200 G HA2 0.002 3.963 3.960 0.001 0.000 0.216 200 G HA3 0.002 3.963 3.960 0.001 0.000 0.216 200 G C 0.163 175.103 174.900 0.066 0.000 1.133 200 G CA 0.029 45.202 45.100 0.120 0.000 0.791 200 G HN 0.100 nan 8.290 nan 0.000 0.538 201 L N 0.626 121.877 121.223 0.047 0.000 2.307 201 L HA 0.432 4.773 4.340 0.001 0.000 0.282 201 L C 1.370 178.234 176.870 -0.009 0.000 1.051 201 L CA -0.047 54.798 54.840 0.010 0.000 0.804 201 L CB 1.734 43.791 42.059 -0.004 0.000 1.197 201 L HN -0.094 nan 8.230 nan 0.000 0.431 202 S N 0.174 115.866 115.700 -0.012 0.000 2.436 202 S HA 0.047 4.517 4.470 0.001 0.000 0.228 202 S C 0.438 175.024 174.600 -0.023 0.000 1.014 202 S CA 0.701 58.891 58.200 -0.017 0.000 0.950 202 S CB -0.005 63.187 63.200 -0.013 0.000 0.784 202 S HN 0.798 nan 8.310 nan 0.000 0.504 203 S N 0.303 115.987 115.700 -0.027 0.000 2.550 203 S HA 0.560 5.031 4.470 0.001 0.000 0.270 203 S C -3.468 171.107 174.600 -0.042 0.000 1.145 203 S CA -1.719 56.461 58.200 -0.033 0.000 0.852 203 S CB 0.997 64.179 63.200 -0.030 0.000 1.119 203 S HN -0.151 nan 8.310 nan 0.000 0.465 204 P HA 0.264 nan 4.420 nan 0.000 0.264 204 P C -0.808 176.450 177.300 -0.069 0.000 1.193 204 P CA -0.288 62.773 63.100 -0.064 0.000 0.763 204 P CB 0.269 31.928 31.700 -0.068 0.000 0.810 205 V N 2.923 122.786 119.914 -0.085 0.000 2.539 205 V HA 0.438 4.559 4.120 0.001 0.000 0.292 205 V C 0.652 176.685 176.094 -0.100 0.000 1.045 205 V CA -0.127 62.120 62.300 -0.088 0.000 0.945 205 V CB 1.611 33.373 31.823 -0.101 0.000 0.993 205 V HN 0.569 nan 8.190 nan 0.000 0.464 206 T N 4.112 118.618 114.554 -0.080 0.000 2.812 206 T HA 0.434 4.785 4.350 0.001 0.000 0.282 206 T C -0.389 174.280 174.700 -0.053 0.000 0.990 206 T CA -0.683 61.373 62.100 -0.075 0.000 0.960 206 T CB 0.641 69.475 68.868 -0.057 0.000 0.948 206 T HN 0.552 nan 8.240 nan 0.000 0.438 207 K N 4.060 124.433 120.400 -0.045 0.000 2.682 207 K HA 0.285 4.606 4.320 0.001 0.000 0.189 207 K C 0.215 176.867 176.600 0.087 0.000 1.062 207 K CA -0.337 55.953 56.287 0.005 0.000 0.997 207 K CB 0.809 33.296 32.500 -0.021 0.000 1.405 207 K HN 0.809 nan 8.250 nan 0.000 0.588 208 S N 0.652 116.403 115.700 0.085 0.000 2.669 208 S HA 0.729 5.200 4.470 0.001 0.000 0.270 208 S C 0.056 174.804 174.600 0.246 0.000 1.225 208 S CA -0.601 57.670 58.200 0.119 0.000 0.991 208 S CB 0.675 63.888 63.200 0.023 0.000 0.987 208 S HN 0.324 nan 8.310 nan 0.000 0.552 209 F N -1.439 118.595 119.950 0.140 0.000 2.631 209 F HA 0.752 5.279 4.527 0.001 0.000 0.308 209 F C -1.506 174.392 175.800 0.164 0.000 1.097 209 F CA -1.308 56.773 58.000 0.135 0.000 0.952 209 F CB 0.722 39.807 39.000 0.143 0.000 1.307 209 F HN 0.458 nan 8.300 nan 0.000 0.450 210 N N 1.365 120.227 118.700 0.270 0.000 2.430 210 N HA 0.404 5.144 4.740 0.001 0.000 0.292 210 N C -1.057 174.659 175.510 0.344 0.000 1.051 210 N CA -0.921 52.229 53.050 0.167 0.000 0.917 210 N CB 1.504 40.053 38.487 0.104 0.000 1.164 210 N HN 0.714 nan 8.380 nan 0.000 0.484 211 R N 1.322 121.984 120.500 0.270 0.000 2.590 211 R HA 0.429 4.769 4.340 0.001 0.000 0.274 211 R C 0.499 176.922 176.300 0.204 0.000 1.061 211 R CA 0.751 57.039 56.100 0.315 0.000 1.081 211 R CB -0.145 30.244 30.300 0.150 0.000 0.984 211 R HN 0.795 nan 8.270 nan 0.000 0.448 212 G N 0.000 108.924 108.800 0.206 0.000 5.446 212 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 212 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 212 G CA 0.000 45.181 45.100 0.134 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925