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 1u8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.850 122.033 121.223 -0.068 0.000 2.525 2 L HA 0.250 4.591 4.340 0.002 0.000 0.278 2 L C -0.203 176.674 176.870 0.011 0.000 1.218 2 L CA 0.292 55.106 54.840 -0.044 0.000 0.878 2 L CB 0.356 42.401 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.518 126.332 119.800 0.024 0.000 2.312 3 Q HA 0.464 4.805 4.340 0.002 0.000 0.263 3 Q C -1.131 174.901 176.000 0.053 0.000 0.995 3 Q CA -0.585 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.621 31.381 28.738 0.036 0.000 1.300 3 Q HN 0.657 nan 8.270 nan 0.000 0.448 4 L N 2.198 123.455 121.223 0.056 0.000 2.342 4 L HA 0.399 4.741 4.340 0.002 0.000 0.276 4 L C -0.612 176.304 176.870 0.077 0.000 0.997 4 L CA -0.377 54.496 54.840 0.055 0.000 0.838 4 L CB 1.926 43.995 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.613 117.219 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.205 174.566 174.700 0.119 0.000 0.985 5 T CA -0.484 61.674 62.100 0.096 0.000 0.955 5 T CB 1.461 70.379 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.527 175.557 176.000 0.140 0.000 0.915 6 Q CA -0.559 55.346 55.803 0.170 0.000 0.900 6 Q CB 1.277 30.132 28.738 0.194 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.290 118.079 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.037 57.225 58.200 0.102 0.000 0.931 7 S CB 1.916 65.167 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.560 177.898 177.300 0.063 0.000 1.272 8 P CA -0.589 62.544 63.100 0.055 0.000 0.819 8 P CB 0.900 32.623 31.700 0.040 0.000 1.122 9 S N -0.942 114.788 115.700 0.050 0.000 2.406 9 S HA 0.003 4.475 4.470 0.002 0.000 0.228 9 S C 1.044 175.668 174.600 0.041 0.000 1.020 9 S CA 0.599 58.827 58.200 0.048 0.000 0.965 9 S CB -0.463 62.760 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.333 115.388 115.700 0.035 0.000 2.569 10 S HA 0.758 5.229 4.470 0.002 0.000 0.280 10 S C -1.471 173.160 174.600 0.052 0.000 1.111 10 S CA -0.893 57.330 58.200 0.038 0.000 0.887 10 S CB 1.690 64.890 63.200 -0.000 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.058 124.332 121.223 0.085 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.924 176.039 176.870 0.155 0.000 0.943 11 L CA -0.287 54.610 54.840 0.094 0.000 0.859 11 L CB 2.103 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.280 119.083 115.700 0.172 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.359 174.370 174.600 0.215 0.000 1.115 12 S CA -0.073 58.281 58.200 0.257 0.000 1.059 12 S CB 2.062 65.474 63.200 0.353 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.469 124.455 122.820 0.276 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.759 177.019 177.584 0.323 0.000 1.102 13 A CA -0.896 51.279 52.037 0.231 0.000 0.660 13 A CB 0.952 20.045 19.000 0.155 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.801 115.034 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.307 174.420 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.647 64.916 63.200 0.114 0.000 1.093 14 S HN 0.980 nan 8.310 nan 0.000 0.488 15 V N 2.034 122.097 119.914 0.247 0.000 2.644 15 V HA 0.335 4.456 4.120 0.002 0.000 0.305 15 V C 1.526 177.637 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.111 0.000 1.186 15 V CB -0.121 31.783 31.823 0.135 0.000 0.895 15 V HN 1.361 nan 8.190 nan 0.000 0.490 16 G N 3.556 112.338 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.090 45.166 45.100 -0.040 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.025 120.347 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.072 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.549 41.332 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.889 121.335 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.633 175.598 176.300 -0.115 0.000 0.968 18 R CA -0.541 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.297 30.541 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.761 120.570 -0.155 0.000 2.892 19 I HA 0.684 4.856 4.170 0.002 0.000 0.306 19 I C -0.953 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.841 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.114 116.578 114.554 -0.150 0.000 2.971 20 T HA 0.688 5.039 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.489 70.287 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.803 123.247 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.472 176.582 176.117 -0.011 0.000 0.998 21 I CA -0.812 60.418 61.300 -0.116 0.000 1.137 21 I CB 2.336 40.223 38.000 -0.188 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.718 118.370 114.554 0.163 0.000 2.908 22 T HA 0.573 4.924 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.781 70.747 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.894 123.772 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.817 43.395 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.596 125.219 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.754 175.640 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 30.300 0.127 0.000 1.159 24 R HN 0.946 nan 8.270 nan 0.000 0.446 25 A N 2.104 125.034 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.973 178.626 177.584 0.115 0.000 1.158 25 A CA -0.301 51.822 52.037 0.144 0.000 0.821 25 A CB 1.213 20.324 19.000 0.184 0.000 1.170 25 A HN 0.916 nan 8.150 nan 0.000 0.490 26 S N 1.039 116.790 115.700 0.086 0.000 2.447 26 S HA -0.015 4.456 4.470 0.002 0.000 0.233 26 S C 0.572 175.210 174.600 0.063 0.000 1.006 26 S CA 0.986 59.222 58.200 0.059 0.000 0.957 26 S CB -0.252 62.967 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.351 119.510 119.800 0.101 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.376 175.765 176.000 0.235 0.000 1.084 27 Q CA -0.713 55.174 55.803 0.140 0.000 0.801 27 Q CB 1.764 30.561 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.039 108.893 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.488 175.483 174.900 0.157 0.000 1.298 28 G CA -0.257 44.941 45.100 0.164 0.000 0.878 28 G HN 0.492 nan 8.290 nan 0.000 0.542 29 V N 0.465 120.415 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.089 176.094 -0.369 0.000 1.397 29 V CA 0.643 62.848 62.300 -0.157 0.000 1.165 29 V CB -1.536 30.283 31.823 -0.008 0.000 1.153 29 V HN 1.520 nan 8.190 nan 0.000 0.495 30 T N -0.517 113.856 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.110 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.275 64.239 62.100 -0.226 0.000 2.331 30 T CB -2.275 66.353 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.030 116.709 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.937 175.522 174.600 -0.025 0.000 0.963 31 S CA 0.317 58.557 58.200 0.065 0.000 0.939 31 S CB 0.097 63.314 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.557 122.820 -0.117 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.353 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.371 51.565 52.037 -0.167 0.000 1.391 32 A CB -0.723 18.190 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.234 122.259 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.445 176.180 176.870 -0.408 0.000 0.968 33 L CA -0.217 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.058 43.473 42.059 -1.074 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.113 125.662 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.157 175.102 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.949 19.751 19.000 -0.329 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.130 121.227 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.074 175.205 176.519 -0.400 0.000 1.052 35 W CA 0.106 57.338 57.345 -0.188 0.000 1.223 35 W CB 1.525 30.966 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.845 121.394 120.300 0.415 0.000 2.545 36 Y HA 0.556 5.108 4.550 0.002 0.000 0.348 36 Y C -0.175 175.821 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.541 58.100 0.239 0.000 1.039 36 Y CB 2.069 40.663 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.080 122.650 120.500 0.117 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.538 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.654 55.273 56.100 -0.289 0.000 0.864 37 R CB 1.635 31.748 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.180 123.889 119.800 -0.152 0.000 2.310 38 Q HA 0.308 4.650 4.340 0.002 0.000 0.270 38 Q C -1.290 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 0.000 0.772 38 Q CB 1.649 30.448 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.856 124.253 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.464 174.158 176.600 0.038 0.000 0.987 39 K CA -1.859 54.443 56.287 0.025 0.000 0.916 39 K CB 0.697 33.221 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.025 64.155 63.100 0.050 0.000 0.766 40 P CB 0.379 32.115 31.700 0.061 0.000 0.820 41 G N 1.242 110.059 108.800 0.028 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.336 174.900 0.011 0.000 0.975 41 G CA 0.408 45.519 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.926 116.633 115.700 0.012 0.000 2.677 42 S HA 0.783 5.254 4.470 0.002 0.000 0.304 42 S C -2.285 172.310 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.394 58.200 0.005 0.000 0.944 42 S CB 2.726 65.935 63.200 0.014 0.000 1.127 42 S HN 0.280 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.863 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.588 61.488 63.100 -0.040 0.000 0.802 43 P CB -0.822 30.857 31.700 -0.035 0.000 1.035 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.532 176.817 177.300 0.081 0.000 1.215 44 P CA 0.168 63.261 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.917 121.817 119.800 0.165 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.210 174.943 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.126 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.077 126.447 121.223 0.245 0.000 2.513 46 L HA 0.068 4.409 4.340 0.002 0.000 0.272 46 L C -0.486 176.355 176.870 -0.048 0.000 1.187 46 L CA 0.938 55.806 54.840 0.047 0.000 0.895 46 L CB 0.326 42.424 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.176 126.324 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.064 176.783 176.870 -0.038 0.000 1.072 47 L CA -0.040 54.706 54.840 -0.158 0.000 0.833 47 L CB 0.109 41.999 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.133 120.708 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.668 60.664 61.300 0.053 0.000 1.057 48 I CB 1.646 39.752 38.000 0.176 0.000 1.240 48 I HN 0.039 nan 8.210 nan 0.000 0.423 49 Y N 2.031 122.308 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.329 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.284 56.772 58.100 -0.074 0.000 1.105 49 Y CB 0.910 39.329 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.739 122.177 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.622 55.621 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.882 121.935 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.147 0.000 0.530 51 A CA 3.344 55.469 52.037 0.147 0.000 1.129 51 A CB -2.051 17.126 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.404 113.294 115.700 -0.002 0.000 2.820 52 S HA 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.246 174.755 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.007 63.186 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.542 118.022 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.260 174.077 174.600 -0.439 0.000 1.315 53 S CA -0.562 57.301 58.200 -0.562 0.000 1.050 53 S CB 0.817 63.290 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.099 124.216 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.608 4.340 0.002 0.000 0.282 54 L C 0.484 177.415 176.870 0.102 0.000 1.092 54 L CA -0.404 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.829 42.902 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.422 123.726 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.493 176.600 0.147 0.000 1.024 55 E CA 0.057 56.612 56.400 0.259 0.000 0.903 55 E CB 0.991 30.798 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.240 119.018 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.495 62.741 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.945 111.782 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.069 175.008 174.900 0.066 0.000 0.982 57 G CA 0.040 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.392 123.350 119.914 0.075 0.000 2.465 58 V HA 0.474 4.595 4.120 0.002 0.000 0.279 58 V C -1.186 174.999 176.094 0.152 0.000 1.045 58 V CA -1.366 60.988 62.300 0.090 0.000 0.938 58 V CB 1.393 33.239 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.271 177.300 0.201 0.000 1.195 59 P CA 0.058 63.278 63.100 0.200 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.129 118.882 115.700 0.089 0.000 2.469 60 S HA -0.198 4.274 4.470 0.002 0.000 0.238 60 S C 1.504 176.101 174.600 -0.005 0.000 0.998 60 S CA 0.526 58.756 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.116 120.332 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.358 175.754 176.300 -0.313 0.000 1.091 61 R CA 0.401 56.360 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.427 nan 8.270 nan 0.000 0.469 62 F N 1.040 120.956 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.190 175.800 -0.087 0.000 1.110 62 F CA -0.428 57.525 58.000 -0.080 0.000 1.130 62 F CB 1.809 40.786 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.979 117.711 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.674 173.887 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.520 64.693 63.200 -0.045 0.000 1.081 63 S HN 0.923 nan 8.310 nan 0.000 0.476 64 G N 1.595 110.379 108.800 -0.027 0.000 2.542 64 G HA2 0.675 4.636 3.960 0.002 0.000 0.311 64 G HA3 0.675 4.636 3.960 0.002 0.000 0.311 64 G C -0.707 174.232 174.900 0.065 0.000 1.298 64 G CA -0.343 44.761 45.100 0.008 0.000 0.973 64 G HN 1.209 nan 8.290 nan 0.000 0.487 65 S N 0.094 115.855 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.122 58.368 58.200 0.076 0.000 0.833 65 S CB 1.727 64.932 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.045 108.833 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.061 45.024 45.100 -0.228 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.817 114.511 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.131 175.462 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.295 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.390 110.126 108.800 -0.108 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.829 175.761 174.900 0.053 0.000 1.256 68 G CA 1.392 46.460 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.574 112.953 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.353 175.079 174.700 0.043 0.000 1.005 69 T CA 1.237 63.390 62.100 0.089 0.000 0.906 69 T CB 1.079 69.984 68.868 0.062 0.000 1.082 69 T HN 0.775 nan 8.240 nan 0.000 0.531 70 E N 0.227 120.253 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.788 174.509 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.193 0.000 0.769 70 E CB 1.184 30.823 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.205 121.235 119.950 0.134 0.000 2.588 71 F HA 0.595 5.123 4.527 0.002 0.000 0.314 71 F C 0.036 176.042 175.800 0.343 0.000 1.069 71 F CA -0.684 57.453 58.000 0.228 0.000 0.931 71 F CB 2.407 41.560 39.000 0.254 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.134 114.960 114.554 0.453 0.000 2.933 72 T HA 0.721 5.072 4.350 0.002 0.000 0.305 72 T C -1.766 172.854 174.700 -0.134 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.783 70.672 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.525 123.365 121.223 -0.638 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.130 176.455 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 1.998 43.039 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.840 119.212 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.613 173.947 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.830 69.594 68.868 -0.173 0.000 1.021 74 T HN 0.495 nan 8.240 nan 0.000 0.458 75 I N 4.503 124.901 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.268 61.300 -0.398 0.000 1.158 75 I CB 2.116 39.828 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.856 118.390 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.881 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.617 58.702 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.809 4.350 0.002 0.000 0.364 77 T C -0.820 173.752 174.700 -0.213 0.000 1.161 77 T CA -0.548 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.977 69.769 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.423 125.514 121.223 -0.220 0.000 2.601 78 L HA 0.158 4.499 4.340 0.002 0.000 0.277 78 L C 0.605 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.934 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.103 126.471 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.529 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.559 30.822 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.730 178.157 177.300 0.211 0.000 1.150 80 P CA 1.443 64.683 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.209 0.000 0.787 81 E N -0.267 120.003 120.200 0.117 0.000 2.472 81 E HA -0.150 4.201 4.350 0.002 0.000 0.200 81 E C 0.547 177.226 176.600 0.131 0.000 1.046 81 E CA 0.846 57.324 56.400 0.130 0.000 0.871 81 E CB -0.914 28.855 29.700 0.115 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.248 120.667 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.415 175.920 176.300 0.059 0.000 1.039 82 D CA 0.057 54.110 54.000 0.088 0.000 0.866 82 D CB -0.262 40.508 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.418 121.482 119.950 0.190 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.907 176.804 175.800 0.161 0.000 1.109 83 F CA -0.388 57.715 58.000 0.172 0.000 1.161 83 F CB 0.356 39.425 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.829 124.846 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.103 0.000 1.085 84 A CA -0.870 51.252 52.037 0.141 0.000 0.605 84 A CB 0.576 19.559 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.841 115.345 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.011 174.700 -0.368 0.000 0.991 85 T CA 0.212 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.463 69.260 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.580 121.824 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.487 175.386 175.900 -0.044 0.000 1.067 86 Y CA -0.969 57.165 58.100 0.057 0.000 1.114 86 Y CB 1.239 39.791 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.989 121.567 120.300 0.463 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.171 175.958 175.900 0.381 0.000 0.987 87 Y CA -1.325 57.017 58.100 0.404 0.000 1.044 87 Y CB 1.572 40.224 38.460 0.320 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.988 119.715 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.666 173.356 174.090 -0.113 0.000 1.183 88 c CA -0.758 55.334 56.329 -0.395 0.000 2.023 88 c CB 1.311 43.181 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.211 120.839 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.409 174.320 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.399 55.803 -0.419 0.000 0.798 89 Q CB 1.951 30.384 28.738 -0.509 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.054 123.607 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.095 174.687 176.000 -0.364 0.000 0.917 90 Q CA -0.152 55.447 55.803 -0.340 0.000 0.919 90 Q CB 1.225 29.850 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.701 124.683 121.223 -0.402 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.829 177.463 176.870 -0.395 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.668 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.051 118.905 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.168 174.852 175.328 -0.513 0.000 1.038 92 H CA 0.787 56.561 56.048 -0.457 0.000 1.360 92 H CB 0.361 29.770 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.689 119.165 119.950 -0.161 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.381 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.657 123.075 120.300 0.197 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.838 56.286 58.100 0.040 0.000 1.179 94 Y CB 0.578 39.004 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.395 62.812 63.100 0.178 0.000 0.798 95 P CB 0.754 32.517 31.700 0.105 0.000 0.979 96 H N 0.492 119.606 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.587 29.112 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.131 115.672 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.359 62.423 62.100 -0.059 0.000 1.132 97 T CB 0.486 69.357 68.868 0.005 0.000 1.039 97 T HN 0.183 nan 8.240 nan 0.000 0.543 98 F N 0.219 120.175 119.950 0.010 0.000 2.492 98 F HA 0.590 5.119 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.433 40.398 39.000 -0.058 0.000 1.169 98 F HN 0.783 nan 8.300 nan 0.000 0.472 99 G N 0.256 109.229 108.800 0.289 0.000 2.621 99 G HA2 0.369 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.369 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.249 44.993 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.484 107.459 108.800 0.237 0.000 2.679 100 G HA2 0.464 4.425 3.960 0.002 0.000 0.212 100 G HA3 0.464 4.425 3.960 0.002 0.000 0.212 100 G C 0.983 176.012 174.900 0.214 0.000 1.137 100 G CA 0.971 46.205 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.427 107.452 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.279 174.571 174.900 -0.083 0.000 1.201 101 G CA 0.012 44.949 45.100 -0.272 0.000 0.768 101 G HN 1.367 nan 8.290 nan 0.000 0.629 102 T N -0.942 113.577 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.048 174.804 174.700 0.092 0.000 0.990 102 T CA -0.399 61.735 62.100 0.056 0.000 0.976 102 T CB 1.634 70.572 68.868 0.116 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.488 124.035 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.303 175.108 176.300 0.186 0.000 1.053 103 R CA -0.486 55.686 56.100 0.120 0.000 0.931 103 R CB 0.716 31.061 30.300 0.075 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.791 125.869 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.537 175.816 176.094 0.432 0.000 1.016 104 V CA -0.587 61.896 62.300 0.305 0.000 0.840 104 V CB 1.434 33.427 31.823 0.282 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.778 124.431 120.400 0.422 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.448 175.996 176.300 0.239 0.000 1.049 105 D CA -0.802 53.426 54.000 0.380 0.000 1.008 105 D CB 1.929 42.955 40.800 0.376 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.960 120.736 119.914 -0.230 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.154 177.175 176.094 -0.121 0.000 1.022 106 V CA -0.156 61.886 62.300 -0.430 0.000 1.067 106 V CB -0.327 31.115 31.823 -0.635 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.902 126.389 120.500 -0.021 0.000 2.594 107 R HA 0.561 4.902 4.340 0.002 0.000 0.272 107 R C 0.129 176.251 176.300 -0.296 0.000 1.074 107 R CA -0.298 55.773 56.100 -0.049 0.000 1.105 107 R CB 0.605 30.946 30.300 0.070 0.000 1.008 107 R HN 0.936 nan 8.270 nan 0.000 0.472 108 R N -0.120 120.069 120.500 -0.518 0.000 2.747 108 R HA 0.272 4.613 4.340 0.002 0.000 0.272 108 R C -1.283 174.839 176.300 -0.298 0.000 1.032 108 R CA -0.748 55.095 56.100 -0.429 0.000 0.896 108 R CB 0.402 30.380 30.300 -0.537 0.000 1.253 108 R HN 0.676 nan 8.270 nan 0.000 0.461 109 T N -0.682 113.791 114.554 -0.135 0.000 2.926 109 T HA 0.252 4.604 4.350 0.002 0.000 0.307 109 T C 0.650 175.409 174.700 0.099 0.000 1.059 109 T CA -0.737 61.363 62.100 -0.001 0.000 1.122 109 T CB 0.829 69.698 68.868 0.002 0.000 0.972 109 T HN 0.351 nan 8.240 nan 0.000 0.545 110 V N 2.188 122.211 119.914 0.182 0.000 2.694 110 V HA 0.421 4.542 4.120 0.002 0.000 0.306 110 V C 0.771 177.000 176.094 0.224 0.000 1.054 110 V CA 0.327 62.795 62.300 0.281 0.000 1.161 110 V CB -0.235 31.720 31.823 0.220 0.000 0.916 110 V HN 1.264 nan 8.190 nan 0.000 0.490 111 A N 4.652 127.646 122.820 0.289 0.000 2.375 111 A HA 0.826 5.147 4.320 0.002 0.000 0.295 111 A C -0.059 177.610 177.584 0.141 0.000 1.066 111 A CA -0.148 51.999 52.037 0.184 0.000 0.722 111 A CB 1.287 20.376 19.000 0.149 0.000 1.206 111 A HN 1.319 nan 8.150 nan 0.000 0.435 112 A N 4.029 126.882 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.218 175.311 177.584 -0.091 0.000 1.082 112 A CA -1.203 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.728 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.226 nan 4.420 nan 0.000 0.277 113 P C -0.682 176.594 177.300 -0.040 0.000 1.240 113 P CA -0.242 62.842 63.100 -0.027 0.000 0.798 113 P CB 1.062 32.646 31.700 -0.193 0.000 0.979 114 S N 0.793 116.518 115.700 0.041 0.000 2.475 114 S HA 0.342 4.813 4.470 0.002 0.000 0.281 114 S C 0.205 174.706 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.582 58.200 -0.074 0.000 1.063 114 S CB 0.474 63.758 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.267 123.912 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.843 174.818 176.094 -0.721 0.000 1.040 115 V CA -0.612 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.820 32.487 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.624 123.492 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.168 4.527 0.001 0.000 0.311 116 F C -0.327 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.942 40.700 39.000 -0.403 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.927 123.370 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.310 176.117 -0.179 0.000 1.014 117 I CA -0.686 60.593 61.300 -0.036 0.000 1.093 117 I CB 1.201 39.339 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.370 128.462 119.950 0.236 0.000 2.467 118 F HA 0.556 5.084 4.527 0.001 0.000 0.336 118 F C -2.123 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.267 55.769 58.000 0.061 0.000 0.964 118 F CB 1.308 40.343 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.701 174.512 177.300 -0.145 0.000 1.252 119 P CA -1.688 61.169 63.100 -0.404 0.000 0.802 119 P CB 0.366 31.459 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.100 177.312 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.057 116.690 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.884 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.190 57.963 58.200 -0.078 0.000 1.039 121 S CB 0.253 63.410 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.048 121.426 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.221 55.211 54.000 -0.018 0.000 0.842 122 D CB -0.168 40.629 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.263 120.444 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.520 176.600 -0.039 0.000 0.985 123 E CA 0.759 57.141 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.034 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.448 120.215 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.109 56.873 55.803 -0.064 0.000 0.836 124 Q CB -0.088 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.698 121.883 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.427 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.678 56.495 54.840 -0.038 0.000 0.758 125 L CB -0.474 41.580 42.059 -0.008 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.195 120.199 120.400 -0.011 0.000 2.280 126 K HA -0.123 4.199 4.320 0.002 0.000 0.202 126 K C 2.023 178.618 176.600 -0.008 0.000 1.047 126 K CA 1.544 57.828 56.287 -0.005 0.000 0.942 126 K CB -0.144 32.352 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.941 114.749 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.350 175.942 174.600 -0.013 0.000 0.966 127 S CA 0.279 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.487 63.673 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.019 108.775 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.146 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.191 45.289 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.187 114.721 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.420 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.571 124.296 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.180 52.037 -0.322 0.000 0.742 130 A CB 1.018 19.679 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.209 116.763 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.257 174.250 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.276 64.413 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.313 124.128 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.672 4.120 0.002 0.000 0.283 132 V C 0.072 176.249 176.094 0.138 0.000 1.023 132 V CA -0.822 61.468 62.300 -0.018 0.000 0.857 132 V CB 1.202 32.970 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.173 122.328 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.346 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.539 0.000 0.907 133 V CB 1.454 33.497 31.823 0.366 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.312 125.273 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.643 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.618 43.057 42.510 -0.119 0.000 2.178 134 c HN 1.150 nan 8.230 nan 0.000 0.488 135 L N 6.380 127.767 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.444 175.581 176.870 0.258 0.000 1.005 135 L CA -0.183 54.844 54.840 0.312 0.000 0.818 135 L CB 1.493 43.814 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.599 126.963 121.223 0.234 0.000 2.318 136 L HA 0.506 4.848 4.340 0.002 0.000 0.277 136 L C -0.145 176.965 176.870 0.401 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.014 43.074 42.059 0.002 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.116 122.041 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.818 53.050 0.325 0.000 0.917 137 N CB 0.895 39.576 38.487 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.142 120.928 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.106 174.466 175.510 0.103 0.000 1.058 138 N CA 1.011 54.087 53.050 0.043 0.000 0.765 138 N CB -1.485 37.031 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.427 118.571 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.282 175.678 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.358 40.223 39.000 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.109 121.655 120.300 0.410 0.000 2.465 140 Y HA 0.382 4.933 4.550 0.002 0.000 0.323 140 Y C -2.975 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.926 56.420 58.100 0.411 0.000 1.082 140 Y CB 2.092 40.664 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.154 177.414 177.300 -0.066 0.000 1.260 141 P CA -0.027 62.640 63.100 -0.721 0.000 0.793 141 P CB 1.113 32.505 31.700 -0.514 0.000 1.048 142 R N 0.241 120.588 120.500 -0.255 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.706 177.058 176.300 0.088 0.000 1.135 142 R CA 1.087 57.049 56.100 -0.230 0.000 0.967 142 R CB -0.223 29.588 30.300 -0.815 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.941 121.124 120.200 -0.029 0.000 2.366 143 E HA 0.268 4.619 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.294 56.675 56.400 -0.032 0.000 0.906 143 E CB 1.219 30.864 29.700 -0.092 0.000 0.979 143 E HN 0.330 nan 8.360 nan 0.000 0.443 144 A N 3.043 125.846 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.478 177.584 -0.094 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.382 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.307 121.643 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.633 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.016 34.477 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.765 123.613 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.882 175.121 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.450 33.159 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.932 123.611 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.642 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.245 29.946 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.610 124.908 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.375 56.967 57.345 -0.004 0.000 1.201 148 W CB 1.150 30.625 29.460 0.025 0.000 1.184 148 W HN 0.332 nan 8.180 nan 0.000 0.544 149 K N 2.254 122.780 120.400 0.210 0.000 2.443 149 K HA 0.594 4.915 4.320 0.002 0.000 0.252 149 K C -1.501 175.062 176.600 -0.062 0.000 0.933 149 K CA -1.029 55.281 56.287 0.037 0.000 0.792 149 K CB 2.526 35.015 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.780 122.572 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.374 175.496 176.094 -0.374 0.000 1.018 150 V CA -0.722 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.390 32.855 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.591 124.795 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.247 55.140 54.000 -0.180 0.000 0.638 151 D CB -0.719 40.013 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.142 115.483 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.212 175.674 175.510 -0.080 0.000 0.953 152 N CA 1.408 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.214 37.235 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.657 123.411 122.820 -0.110 0.000 2.328 153 A HA 0.538 4.859 4.320 0.002 0.000 0.284 153 A C 0.428 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.388 51.596 52.037 -0.089 0.000 0.818 153 A CB 0.605 19.532 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.360 123.562 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.050 176.870 0.009 0.000 1.144 154 L CA 0.560 55.398 54.840 -0.004 0.000 0.863 154 L CB 0.499 42.557 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.993 122.825 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.660 175.381 176.000 0.068 0.000 0.915 155 Q CA -0.220 55.616 55.803 0.055 0.000 0.900 155 Q CB 1.776 30.569 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.879 114.847 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.845 174.600 0.032 0.000 1.148 156 S CA 0.422 58.650 58.200 0.046 0.000 0.914 156 S CB 0.979 64.198 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.843 112.666 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.691 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.691 3.960 0.002 0.000 0.264 157 G C 0.162 175.073 174.900 0.018 0.000 0.975 157 G CA 0.645 45.762 45.100 0.028 0.000 0.642 157 G HN 1.238 nan 8.290 nan 0.000 0.536 158 N N -0.805 117.901 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.256 175.737 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.842 39.308 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.279 115.424 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.209 173.443 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.333 120.199 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.543 174.541 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.105 0.000 0.816 160 Q CB 2.736 31.515 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.131 120.144 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.303 175.361 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 0.000 0.773 161 E CB 2.112 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.412 116.181 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.976 173.699 174.600 0.124 0.000 1.124 162 S CA -0.765 57.495 58.200 0.101 0.000 0.869 162 S CB 1.663 64.913 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.260 122.244 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.706 176.879 176.094 0.133 0.000 1.043 163 V CA -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.804 33.700 31.823 0.122 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.132 115.772 114.554 0.143 0.000 2.766 164 T HA 0.369 4.720 4.350 0.002 0.000 0.295 164 T C 0.041 174.848 174.700 0.178 0.000 1.024 164 T CA -0.577 61.594 62.100 0.119 0.000 1.018 164 T CB 0.794 69.706 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.406 120.680 120.200 0.122 0.000 2.374 165 E HA 0.084 4.435 4.350 0.002 0.000 0.260 165 E C 0.197 176.817 176.600 0.035 0.000 1.101 165 E CA -0.489 55.999 56.400 0.146 0.000 0.907 165 E CB 0.580 30.329 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.988 121.761 119.800 -0.044 0.000 2.283 166 Q HA -0.136 4.205 4.340 0.002 0.000 0.301 166 Q C -0.340 175.473 176.000 -0.312 0.000 1.063 166 Q CA 0.331 55.809 55.803 -0.542 0.000 0.952 166 Q CB 0.465 28.951 28.738 -0.421 0.000 1.166 166 Q HN 0.394 nan 8.270 nan 0.000 0.381 167 D N 1.873 122.067 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.680 176.872 176.300 -0.180 0.000 1.144 167 D CA 0.372 54.251 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.387 119.012 115.700 -0.125 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.523 176.057 174.600 -0.110 0.000 0.997 168 S CA 0.748 58.881 58.200 -0.112 0.000 0.949 168 S CB 0.211 63.368 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.619 120.956 120.400 -0.105 0.000 2.240 169 K HA 0.138 4.459 4.320 0.002 0.000 0.202 169 K C 1.118 177.651 176.600 -0.111 0.000 1.053 169 K CA 0.845 57.076 56.287 -0.092 0.000 0.973 169 K CB 0.056 32.516 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.183 120.508 120.400 -0.124 0.000 2.137 170 D HA 0.014 4.655 4.640 0.002 0.000 0.202 170 D C 0.167 176.352 176.300 -0.190 0.000 0.970 170 D CA 1.185 55.104 54.000 -0.135 0.000 0.837 170 D CB 0.299 41.023 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.505 114.052 115.700 -0.239 0.000 3.228 171 S HA -0.173 4.299 4.470 0.002 0.000 0.282 171 S C 0.506 174.910 174.600 -0.327 0.000 1.286 171 S CA 0.914 58.924 58.200 -0.317 0.000 1.066 171 S CB -2.204 60.781 63.200 -0.358 0.000 1.277 171 S HN 0.573 nan 8.310 nan 0.000 0.661 172 T N -1.180 113.197 114.554 -0.294 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.332 174.048 174.700 -0.534 0.000 0.995 172 T CA -0.582 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.840 119.215 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.436 175.899 175.900 -0.729 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.621 40.696 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.555 117.165 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.997 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.831 65.095 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.705 123.201 121.223 0.455 0.000 2.436 175 L HA 0.754 5.095 4.340 0.002 0.000 0.268 175 L C -0.875 176.145 176.870 0.249 0.000 0.974 175 L CA -0.151 54.896 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.573 118.395 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.899 173.825 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.371 64.672 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.638 119.495 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.783 174.103 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.339 0.000 1.059 177 S CB 1.135 64.543 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.439 120.185 114.554 0.319 0.000 2.758 178 T HA 0.418 4.769 4.350 0.002 0.000 0.285 178 T C -0.578 174.104 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.802 69.719 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.381 125.357 121.223 -0.413 0.000 2.275 179 L HA 0.574 4.915 4.340 0.002 0.000 0.288 179 L C -0.228 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.283 54.689 54.840 -0.722 0.000 0.805 179 L CB 0.944 42.030 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.611 121.035 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.495 174.156 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.954 69.774 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.722 122.912 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.516 177.399 176.870 0.022 0.000 1.010 181 L CA -1.288 53.563 54.840 0.019 0.000 0.826 181 L CB 2.314 44.445 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.337 115.394 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.502 174.600 0.086 0.000 1.346 182 S CA -0.306 57.922 58.200 0.047 0.000 1.018 182 S CB 1.200 64.430 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.263 121.701 120.400 0.064 0.000 2.063 183 K HA -0.173 4.148 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.418 57.770 56.287 0.108 0.000 0.928 183 K CB -0.940 31.599 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.804 124.679 122.820 0.091 0.000 1.859 184 A HA -0.238 4.083 4.320 0.002 0.000 0.217 184 A C 1.814 179.445 177.584 0.078 0.000 1.198 184 A CA 2.213 54.291 52.037 0.068 0.000 0.629 184 A CB -0.860 18.165 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.896 118.574 120.400 0.117 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.258 0.000 0.992 185 D CA 1.534 55.632 54.000 0.163 0.000 0.833 185 D CB -0.486 40.442 40.800 0.214 0.000 0.954 185 D HN 0.558 nan 8.370 nan 0.000 0.455 186 Y N 2.209 122.603 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.933 177.945 175.900 0.187 0.000 1.165 186 Y CA 1.610 59.836 58.100 0.209 0.000 1.148 186 Y CB -0.130 38.360 38.460 0.050 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.289 120.501 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.517 178.018 176.600 -0.166 0.000 1.007 187 E CA 1.038 57.373 56.400 -0.108 0.000 0.849 187 E CB -0.240 29.451 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.338 120.582 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.037 176.108 176.600 -0.759 0.000 1.025 188 K CA 0.244 56.239 56.287 -0.487 0.000 1.086 188 K CB 0.154 32.317 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.259 117.792 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.446 175.748 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.572 31.228 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.269 120.154 120.400 0.039 0.000 2.362 190 K HA 0.281 4.603 4.320 0.002 0.000 0.203 190 K C -0.458 176.151 176.600 0.016 0.000 1.198 190 K CA 0.146 56.463 56.287 0.049 0.000 0.908 190 K CB 0.578 33.090 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.345 123.177 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.644 176.094 -0.402 0.000 1.049 191 V CA -0.482 61.706 62.300 -0.186 0.000 0.896 191 V CB -0.385 31.363 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.420 123.471 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.001 0.000 0.340 192 Y C 0.635 176.397 175.900 -0.230 0.000 0.972 192 Y CA -0.546 57.334 58.100 -0.367 0.000 1.157 192 Y CB 1.189 39.230 38.460 -0.698 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.074 122.319 120.200 0.075 0.000 2.266 193 E HA 0.473 4.824 4.350 0.002 0.000 0.268 193 E C -1.432 175.185 176.600 0.028 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.369 32.049 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.982 121.468 118.600 -0.190 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.161 173.729 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.383 41.693 42.510 -0.724 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.208 124.233 120.200 -0.293 0.000 2.174 195 E HA 0.571 4.923 4.350 0.002 0.000 0.282 195 E C -1.192 175.285 176.600 -0.205 0.000 0.992 195 E CA -0.261 56.022 56.400 -0.195 0.000 0.803 195 E CB 1.390 31.010 29.700 -0.133 0.000 1.090 195 E HN 0.645 nan 8.360 nan 0.000 0.396 196 V N 4.003 123.813 119.914 -0.173 0.000 2.487 196 V HA 0.313 4.434 4.120 0.002 0.000 0.298 196 V C -0.255 175.768 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.022 33.728 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.734 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.798 69.628 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.385 120.384 119.070 -0.119 0.000 3.068 198 H HA 0.192 4.749 4.556 0.002 0.000 0.342 198 H C 0.431 175.725 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.608 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.154 121.627 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.367 177.408 176.000 0.069 0.000 0.981 199 Q CA 1.973 57.646 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.018 109.065 108.800 0.413 0.000 2.848 200 G HA2 0.111 4.072 3.960 0.002 0.000 0.208 200 G HA3 0.111 4.072 3.960 0.002 0.000 0.208 200 G C 0.156 175.150 174.900 0.157 0.000 1.152 200 G CA -0.160 45.111 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.863 122.167 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.717 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.878 43.951 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.601 118.309 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.790 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.643 59.845 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.816 nan 8.310 nan 0.000 0.447 203 S N -0.420 115.272 115.700 -0.013 0.000 2.638 203 S HA 0.725 5.196 4.470 0.002 0.000 0.274 203 S C -3.360 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.547 58.200 -0.021 0.000 0.826 203 S CB 0.989 64.176 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.852 176.410 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.807 63.100 -0.054 0.000 0.765 204 P CB 0.460 32.126 31.700 -0.057 0.000 0.823 205 V N 3.806 123.671 119.914 -0.082 0.000 2.547 205 V HA 0.501 4.622 4.120 0.002 0.000 0.299 205 V C -0.491 175.538 176.094 -0.109 0.000 1.040 205 V CA 0.001 62.245 62.300 -0.092 0.000 0.913 205 V CB 1.784 33.543 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.896 121.392 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.979 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.100 0.000 0.967 206 T CB 1.234 70.055 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.493 122.835 120.400 -0.098 0.000 2.292 207 K HA 0.790 5.112 4.320 0.002 0.000 0.257 207 K C -0.349 176.256 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.290 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.908 116.649 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.978 173.770 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.187 64.393 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.006 119.032 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.531 174.375 175.800 0.177 0.000 1.117 209 F CA -1.087 56.997 58.000 0.141 0.000 0.951 209 F CB 0.847 39.935 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.436 120.334 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.974 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.312 53.050 0.219 0.000 0.923 210 N CB 1.503 40.072 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.294 120.500 0.328 0.000 2.623 211 R HA 0.177 4.518 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.117 57.390 56.100 0.288 0.000 1.083 211 R CB -0.046 30.259 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.476 111.365 108.800 0.148 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.117 175.069 174.900 0.087 0.000 0.976 212 G CA 0.734 45.889 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.308 120.576 120.200 0.114 0.000 2.417 213 E HA 0.417 4.768 4.350 0.002 0.000 0.261 213 E C 0.506 177.151 176.600 0.075 0.000 1.000 213 E CA 0.125 56.580 56.400 0.091 0.000 0.919 213 E CB 0.089 29.856 29.700 0.112 0.000 0.955 213 E HN 0.395 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568