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 1u8p_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 0.852 122.034 121.223 -0.068 0.000 2.525 2 L HA 0.250 4.591 4.340 0.002 0.000 0.278 2 L C -0.203 176.673 176.870 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 0.465 4.806 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 -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 31.382 28.738 0.036 0.000 1.300 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 L N 2.196 123.453 121.223 0.056 0.000 2.342 4 L HA 0.399 4.741 4.340 0.002 0.000 0.276 4 L C -0.613 176.304 176.870 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 2.615 117.221 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.205 174.567 174.700 0.119 0.000 0.985 5 T CA -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.460 70.378 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.628 121.507 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.347 55.803 0.170 0.000 0.900 6 Q CB 1.275 30.130 28.738 0.195 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 -1.036 57.225 58.200 0.102 0.000 0.931 7 S CB 1.916 65.168 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 0.901 32.625 31.700 0.040 0.000 1.122 9 S N -0.936 114.795 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.041 0.000 1.020 9 S CA 0.599 58.828 58.200 0.048 0.000 0.965 9 S CB -0.462 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 -1.471 173.161 174.600 0.053 0.000 1.111 10 S CA -0.893 57.330 58.200 0.039 0.000 0.887 10 S CB 1.690 64.890 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.060 124.334 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.925 176.037 176.870 0.154 0.000 0.943 11 L CA -0.287 54.610 54.840 0.094 0.000 0.859 11 L CB 2.103 44.204 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.282 119.084 115.700 0.171 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 0.214 0.000 1.115 12 S CA -0.073 58.280 58.200 0.256 0.000 1.059 12 S CB 2.061 65.472 63.200 0.351 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.471 124.456 122.820 0.276 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.758 177.019 177.584 0.323 0.000 1.102 13 A CA -0.896 51.279 52.037 0.230 0.000 0.660 13 A CB 0.952 20.045 19.000 0.155 0.000 1.283 13 A HN 0.879 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 -0.306 174.420 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.648 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 2.035 122.097 119.914 0.247 0.000 2.644 15 V HA 0.335 4.456 4.120 0.002 0.000 0.305 15 V C 1.525 177.637 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.111 0.000 1.186 15 V CB -0.122 31.782 31.823 0.135 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.559 112.341 108.800 -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 -0.025 174.844 174.900 -0.053 0.000 0.997 16 G CA 0.089 45.165 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.024 120.347 120.400 -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 53.896 54.000 -0.054 0.000 0.945 17 D CB 0.548 41.331 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 -0.634 175.597 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.295 30.538 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.286 120.763 120.570 -0.155 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.952 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.842 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 2.116 116.580 114.554 -0.150 0.000 2.971 20 T HA 0.687 5.038 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 1.488 70.285 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.806 123.250 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.473 176.583 176.117 -0.011 0.000 0.998 21 I CA -0.813 60.418 61.300 -0.115 0.000 1.137 21 I CB 2.335 40.222 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 0.572 4.923 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 4.899 123.777 118.600 0.464 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.609 173.661 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.814 43.392 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.598 125.222 120.500 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 56.177 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.035 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.975 178.628 177.584 0.115 0.000 1.158 25 A CA -0.300 51.823 52.037 0.144 0.000 0.821 25 A CB 1.213 20.323 19.000 0.183 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.046 116.797 115.700 0.086 0.000 2.447 26 S HA -0.017 4.455 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.991 59.227 58.200 0.059 0.000 0.957 26 S CB -0.252 62.966 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.350 119.510 119.800 0.101 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.375 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.765 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 -0.038 108.893 108.800 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 0.488 175.482 174.900 0.157 0.000 1.298 28 G CA -0.258 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 0.642 62.848 62.300 -0.158 0.000 1.165 29 V CB -1.535 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 -0.515 113.857 114.554 -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 2.276 64.240 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 0.938 175.523 174.600 -0.025 0.000 0.963 31 S CA 0.318 58.557 58.200 0.065 0.000 0.939 31 S CB 0.098 63.316 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.558 122.820 -0.117 0.000 2.990 32 A HA 0.666 4.987 4.320 0.002 0.000 0.282 32 A C -0.351 177.058 177.584 -0.291 0.000 1.688 32 A CA -0.369 51.568 52.037 -0.167 0.000 1.391 32 A CB -0.725 18.188 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.232 122.257 121.223 -0.330 0.000 2.455 33 L HA 0.801 5.142 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 54.305 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 3.114 125.662 122.820 -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 0.133 121.229 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.071 175.207 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.523 30.965 29.460 -0.031 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.842 121.391 120.300 0.415 0.000 2.545 36 Y HA 0.556 5.107 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 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.070 40.664 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.077 122.647 120.500 0.117 0.000 2.494 37 R HA 0.493 4.835 4.340 0.002 0.000 0.305 37 R C -1.539 174.695 176.300 -0.111 0.000 0.959 37 R CA -0.654 55.273 56.100 -0.289 0.000 0.864 37 R CB 1.637 31.750 30.300 -0.311 0.000 1.159 37 R HN 0.883 nan 8.270 nan 0.000 0.446 38 Q N 4.178 123.887 119.800 -0.152 0.000 2.310 38 Q HA 0.309 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 -0.016 0.000 0.772 38 Q CB 1.650 30.449 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.855 124.253 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.464 174.159 176.600 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 64.156 63.100 0.050 0.000 0.766 40 P CB 0.378 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 0.429 175.335 174.900 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 0.922 116.629 115.700 0.012 0.000 2.677 42 S HA 0.783 5.254 4.470 0.002 0.000 0.304 42 S C -2.286 172.309 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.393 58.200 0.005 0.000 0.944 42 S CB 2.727 65.936 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.589 61.487 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 0.164 nan 4.420 nan 0.000 0.269 44 P C -0.531 176.817 177.300 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 1.920 121.819 119.800 0.165 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.209 174.944 176.000 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 0.252 nan 8.270 nan 0.000 0.448 46 L N 5.081 126.450 121.223 0.245 0.000 2.513 46 L HA 0.068 4.409 4.340 0.002 0.000 0.272 46 L C -0.485 176.356 176.870 -0.048 0.000 1.187 46 L CA 0.937 55.806 54.840 0.047 0.000 0.895 46 L CB 0.325 42.423 42.059 0.065 0.000 1.147 46 L HN 0.938 nan 8.230 nan 0.000 0.483 47 L N 5.178 126.326 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.062 176.785 176.870 -0.038 0.000 1.072 47 L CA -0.039 54.706 54.840 -0.158 0.000 0.833 47 L CB 0.107 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.131 120.705 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.029 175.118 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.647 39.753 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.025 122.303 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.327 176.205 175.900 -0.037 0.000 1.053 49 Y CA -1.284 56.772 58.100 -0.074 0.000 1.105 49 Y CB 0.915 39.334 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.745 122.183 120.400 0.063 0.000 2.689 50 D HA -0.263 4.378 4.640 0.002 0.000 0.237 50 D C 1.017 177.292 176.300 -0.042 0.000 1.148 50 D CA 1.624 55.622 54.000 -0.003 0.000 0.656 50 D CB -1.120 39.703 40.800 0.040 0.000 1.050 50 D HN 1.636 nan 8.370 nan 0.000 0.426 51 A N -0.884 121.933 122.820 -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 3.342 55.468 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.400 113.298 115.700 -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 -0.006 63.187 63.200 -0.012 0.000 1.187 52 S HN 1.053 nan 8.310 nan 0.000 0.673 53 S N 2.541 118.021 115.700 -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 63.291 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.098 124.215 121.223 -0.176 0.000 2.313 54 L HA 0.268 4.609 4.340 0.002 0.000 0.282 54 L C 0.483 177.414 176.870 0.102 0.000 1.092 54 L CA -0.404 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.830 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 3.239 119.017 115.700 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 0.815 59.065 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 1.107 nan 8.310 nan 0.000 0.494 57 G N 2.945 111.781 108.800 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 0.068 175.008 174.900 0.066 0.000 0.982 57 G CA 0.040 45.173 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.392 123.351 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.188 174.997 176.094 0.152 0.000 1.045 58 V CA -1.367 60.987 62.300 0.090 0.000 0.938 58 V CB 1.395 33.241 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 0.850 178.270 177.300 0.201 0.000 1.195 59 P CA 0.058 63.278 63.100 0.199 0.000 0.768 59 P CB 0.632 32.448 31.700 0.193 0.000 0.838 60 S N 3.129 118.883 115.700 0.089 0.000 2.469 60 S HA -0.198 4.273 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 0.527 58.757 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 -0.115 120.333 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.357 175.755 176.300 -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 1.039 120.956 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.191 175.800 -0.087 0.000 1.110 62 F CA -0.428 57.524 58.000 -0.080 0.000 1.130 62 F CB 1.809 40.785 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 1.593 110.377 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.708 174.231 174.900 0.065 0.000 1.298 64 G CA -0.344 44.761 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.087 115.849 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.077 174.738 174.600 0.102 0.000 1.159 65 S CA 0.124 58.369 58.200 0.076 0.000 0.833 65 S CB 1.726 64.931 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.046 108.834 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.390 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.390 3.960 0.002 0.000 0.686 66 G C -0.431 174.269 174.900 -0.334 0.000 1.274 66 G CA 0.062 45.025 45.100 -0.228 0.000 0.849 66 G HN 2.414 nan 8.290 nan 0.000 0.595 67 S N -0.823 114.505 115.700 -0.620 0.000 2.611 67 S HA 0.994 5.465 4.470 0.002 0.000 0.268 67 S C 1.131 175.463 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.294 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.180 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.127 108.800 -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 0.830 175.761 174.900 0.053 0.000 1.256 68 G CA 1.391 46.460 45.100 -0.052 0.000 0.974 68 G HN 2.278 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 63.391 62.100 0.090 0.000 0.906 69 T CB 1.078 69.983 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 -1.787 174.510 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.184 30.822 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.204 121.235 119.950 0.135 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 0.342 0.000 1.069 71 F CA -0.685 57.452 58.000 0.228 0.000 0.931 71 F CB 2.407 41.560 39.000 0.255 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 0.722 5.073 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 1.784 70.673 68.868 0.035 0.000 1.102 72 T HN 0.643 nan 8.240 nan 0.000 0.469 73 L N 2.520 123.360 121.223 -0.639 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.131 176.454 176.870 -0.475 0.000 1.004 73 L CA 0.051 54.354 54.840 -0.895 0.000 0.820 73 L CB 2.000 43.041 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.841 119.213 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.613 173.948 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.829 69.594 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.505 124.903 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.571 177.506 176.117 -0.303 0.000 0.994 75 I CA -0.792 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.114 39.826 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.858 118.392 115.700 -0.276 0.000 2.377 76 S HA -0.008 4.464 4.470 0.002 0.000 0.223 76 S C 0.882 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.618 58.703 58.200 -0.191 0.000 0.970 76 S CB -0.010 63.099 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 -0.820 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.449 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.768 68.868 -0.126 0.000 1.060 77 T HN 0.233 nan 8.240 nan 0.000 0.513 78 L N 4.421 125.512 121.223 -0.221 0.000 2.601 78 L HA 0.157 4.498 4.340 0.002 0.000 0.277 78 L C 0.605 177.341 176.870 -0.223 0.000 1.219 78 L CA 0.935 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.127 42.001 42.059 -0.309 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.107 126.475 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.530 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.258 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 0.210 0.000 1.150 80 P CA 1.444 64.684 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.208 0.000 0.787 81 E N -0.266 120.004 120.200 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 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.247 120.666 120.400 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 0.056 54.109 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 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 0.189 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.908 176.804 175.800 0.161 0.000 1.109 83 F CA -0.386 57.717 58.000 0.172 0.000 1.161 83 F CB 0.357 39.426 39.000 0.115 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 -1.026 176.620 177.584 0.104 0.000 1.085 84 A CA -0.870 51.251 52.037 0.141 0.000 0.605 84 A CB 0.575 19.558 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.843 115.347 114.554 -0.082 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.012 174.700 -0.367 0.000 0.991 85 T CA 0.211 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.462 69.259 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.583 121.827 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.044 0.000 1.067 86 Y CA -0.968 57.166 58.100 0.057 0.000 1.114 86 Y CB 1.238 39.790 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.990 121.567 120.300 0.462 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.170 175.959 175.900 0.381 0.000 0.987 87 Y CA -1.325 57.017 58.100 0.404 0.000 1.044 87 Y CB 1.571 40.223 38.460 0.320 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.990 119.716 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.665 173.357 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.394 0.000 2.023 88 c CB 1.310 43.179 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 -1.408 174.320 176.000 -0.452 0.000 1.046 89 Q CA -0.153 55.399 55.803 -0.418 0.000 0.798 89 Q CB 1.950 30.383 28.738 -0.508 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 -1.095 174.686 176.000 -0.364 0.000 0.917 90 Q CA -0.153 55.446 55.803 -0.340 0.000 0.919 90 Q CB 1.226 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.701 124.682 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.829 177.462 176.870 -0.395 0.000 1.260 91 L CA -0.007 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.685 nan 8.230 nan 0.000 0.594 92 H N 0.050 118.904 119.070 -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 -0.456 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.686 119.168 119.950 -0.160 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 1.380 40.351 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.661 123.080 120.300 0.198 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 0.577 39.002 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 0.494 119.608 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.321 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.561 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.588 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 1.134 115.676 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.136 174.681 174.700 -0.258 0.000 1.080 97 T CA 0.358 62.422 62.100 -0.060 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 0.218 120.174 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 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 1.432 40.397 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.255 109.228 108.800 0.288 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 -1.485 107.458 108.800 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 0.983 176.011 174.900 0.214 0.000 1.137 100 G CA 0.971 46.205 45.100 0.224 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.427 107.453 108.800 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 -0.271 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.938 113.581 114.554 -0.058 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.050 174.806 174.700 0.092 0.000 0.990 102 T CA -0.399 61.734 62.100 0.057 0.000 0.976 102 T CB 1.632 70.570 68.868 0.117 0.000 0.970 102 T HN 1.044 nan 8.240 nan 0.000 0.438 103 R N 3.489 124.037 120.500 0.079 0.000 2.265 103 R HA 0.579 4.920 4.340 0.002 0.000 0.314 103 R C -1.303 175.109 176.300 0.187 0.000 1.053 103 R CA -0.485 55.687 56.100 0.120 0.000 0.931 103 R CB 0.714 31.059 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 -0.539 175.815 176.094 0.432 0.000 1.016 104 V CA -0.588 61.895 62.300 0.305 0.000 0.840 104 V CB 1.436 33.429 31.823 0.282 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.777 124.430 120.400 0.422 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.446 175.997 176.300 0.239 0.000 1.049 105 D CA -0.803 53.426 54.000 0.380 0.000 1.008 105 D CB 1.929 42.954 40.800 0.376 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.961 120.737 119.914 -0.230 0.000 2.485 106 V HA 0.095 4.216 4.120 0.002 0.000 0.287 106 V C 1.155 177.176 176.094 -0.122 0.000 1.022 106 V CA -0.154 61.888 62.300 -0.430 0.000 1.067 106 V CB -0.333 31.108 31.823 -0.635 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.907 126.395 120.500 -0.020 0.000 2.594 107 R HA 0.559 4.900 4.340 0.002 0.000 0.272 107 R C 0.156 176.279 176.300 -0.295 0.000 1.074 107 R CA -0.279 55.793 56.100 -0.047 0.000 1.105 107 R CB 0.605 30.947 30.300 0.071 0.000 1.008 107 R HN 0.938 nan 8.270 nan 0.000 0.472 108 R N -0.164 120.027 120.500 -0.515 0.000 2.762 108 R HA 0.279 4.620 4.340 0.002 0.000 0.271 108 R C -1.317 174.808 176.300 -0.293 0.000 1.038 108 R CA -0.751 55.092 56.100 -0.428 0.000 0.906 108 R CB 0.361 30.337 30.300 -0.540 0.000 1.259 108 R HN 0.659 nan 8.270 nan 0.000 0.457 109 T N -0.626 113.846 114.554 -0.138 0.000 2.919 109 T HA 0.289 4.640 4.350 0.002 0.000 0.302 109 T C 0.635 175.392 174.700 0.095 0.000 1.031 109 T CA -0.761 61.337 62.100 -0.003 0.000 1.127 109 T CB 0.928 69.797 68.868 0.001 0.000 0.952 109 T HN 0.357 nan 8.240 nan 0.000 0.540 110 V N 2.291 122.314 119.914 0.182 0.000 2.720 110 V HA 0.396 4.517 4.120 0.002 0.000 0.307 110 V C 0.784 177.012 176.094 0.224 0.000 1.071 110 V CA 0.415 62.884 62.300 0.281 0.000 1.199 110 V CB -0.353 31.602 31.823 0.220 0.000 0.900 110 V HN 1.264 nan 8.190 nan 0.000 0.494 111 A N 4.698 127.691 122.820 0.289 0.000 2.375 111 A HA 0.824 5.145 4.320 0.002 0.000 0.295 111 A C -0.055 177.613 177.584 0.141 0.000 1.066 111 A CA -0.131 52.016 52.037 0.184 0.000 0.722 111 A CB 1.295 20.384 19.000 0.149 0.000 1.206 111 A HN 1.341 nan 8.150 nan 0.000 0.435 112 A N 4.031 126.884 122.820 0.055 0.000 2.386 112 A HA 0.728 5.049 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 -1.202 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.727 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 -0.681 176.595 177.300 -0.040 0.000 1.240 113 P CA -0.241 62.842 63.100 -0.027 0.000 0.798 113 P CB 1.060 32.644 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 0.472 63.755 63.200 0.140 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.271 123.917 119.914 -0.447 0.000 2.547 115 V HA 0.634 4.755 4.120 0.002 0.000 0.299 115 V C -0.841 174.820 176.094 -0.722 0.000 1.040 115 V CA -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.815 32.482 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.629 123.496 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.169 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 -0.560 57.264 58.000 -0.293 0.000 0.923 116 F CB 1.941 40.699 39.000 -0.402 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.927 123.369 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.309 176.117 -0.179 0.000 1.014 117 I CA -0.687 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.204 39.341 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.367 128.459 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 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 55.770 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 -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.685 61.173 63.100 -0.404 0.000 0.802 119 P CB 0.362 31.456 31.700 -1.010 0.000 1.035 120 P HA 0.039 nan 4.420 nan 0.000 0.275 120 P C 0.099 177.311 177.300 -0.146 0.000 1.228 120 P CA 0.043 63.017 63.100 -0.210 0.000 0.786 120 P CB 0.358 31.812 31.700 -0.410 0.000 0.927 121 S N 1.052 116.685 115.700 -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 57.964 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 1.224 55.213 54.000 -0.017 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 0.262 120.443 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.759 57.140 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 1.107 56.871 55.803 -0.064 0.000 0.836 124 Q CB -0.087 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 0.698 121.882 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.426 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.677 56.494 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 0.233 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 -0.122 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 1.542 57.826 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.938 114.752 115.700 -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 0.280 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.485 63.671 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.018 108.776 108.800 -0.011 0.000 2.175 128 G HA2 -0.199 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.199 3.763 3.960 0.002 0.000 0.244 128 G C 0.145 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.192 45.290 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.185 114.718 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.421 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.431 62.100 -0.054 0.000 1.024 129 T CB 2.015 70.853 68.868 -0.050 0.000 1.090 129 T HN 1.486 nan 8.240 nan 0.000 0.496 130 A N 1.569 124.294 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.376 177.042 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.179 52.037 -0.322 0.000 0.742 130 A CB 1.020 19.681 19.000 -0.565 0.000 1.181 130 A HN 0.622 nan 8.150 nan 0.000 0.454 131 S N 1.211 116.765 115.700 -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 -0.464 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.274 64.412 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.314 124.128 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.673 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 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.205 32.973 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.169 122.325 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.540 0.000 0.907 133 V CB 1.453 33.496 31.823 0.367 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.311 125.272 118.600 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 0.619 43.057 42.510 -0.120 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.378 127.765 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.445 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.843 54.840 0.312 0.000 0.818 135 L CB 1.494 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 5.599 126.962 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.146 176.964 176.870 0.400 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.015 43.075 42.059 0.001 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.115 122.040 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.067 175.510 0.276 0.000 1.051 137 N CA -0.427 52.818 53.050 0.325 0.000 0.917 137 N CB 0.895 39.577 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 -1.105 174.468 175.510 0.103 0.000 1.058 138 N CA 1.010 54.086 53.050 0.043 0.000 0.765 138 N CB -1.485 37.032 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.426 118.572 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.678 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.357 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 0.381 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 56.421 58.100 0.410 0.000 1.082 140 Y CB 2.090 40.662 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 -0.067 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 0.242 120.589 120.500 -0.255 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.705 177.058 176.300 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 0.940 121.123 120.200 -0.029 0.000 2.366 143 E HA 0.268 4.619 4.350 0.002 0.000 0.266 143 E C -0.951 175.641 176.600 -0.014 0.000 1.015 143 E CA 0.293 56.674 56.400 -0.032 0.000 0.906 143 E CB 1.220 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 3.041 125.844 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -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 1.307 121.644 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.897 174.634 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.014 34.475 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 -0.881 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.614 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.450 33.158 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.931 123.609 119.800 -0.202 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.641 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.244 29.945 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.607 124.905 121.300 -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 -0.374 56.968 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 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.251 122.778 120.400 0.210 0.000 2.443 149 K HA 0.593 4.914 4.320 0.002 0.000 0.252 149 K C -1.502 175.061 176.600 -0.062 0.000 0.933 149 K CA -1.028 55.281 56.287 0.037 0.000 0.792 149 K CB 2.524 35.013 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 -0.371 175.499 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.301 62.300 -0.464 0.000 0.842 150 V CB 1.388 32.853 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.586 124.791 120.400 -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 1.248 55.140 54.000 -0.180 0.000 0.638 151 D CB -0.720 40.011 40.800 -0.115 0.000 1.041 151 D HN 0.855 nan 8.370 nan 0.000 0.422 152 N N -3.143 115.482 118.700 -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 1.407 54.405 53.050 -0.086 0.000 0.950 152 N CB -1.216 37.234 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 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.429 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.596 52.037 -0.089 0.000 0.818 153 A CB 0.604 19.531 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.362 123.564 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.174 177.049 176.870 0.009 0.000 1.144 154 L CA 0.558 55.396 54.840 -0.004 0.000 0.863 154 L CB 0.501 42.559 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.994 122.826 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 0.068 0.000 0.915 155 Q CA -0.220 55.616 55.803 0.055 0.000 0.900 155 Q CB 1.775 30.568 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.876 114.849 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.846 174.600 0.032 0.000 1.148 156 S CA 0.422 58.650 58.200 0.046 0.000 0.914 156 S CB 0.978 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 3.844 112.667 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.163 175.073 174.900 0.018 0.000 0.975 157 G CA 0.646 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 -0.806 117.900 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.257 175.737 175.510 -0.050 0.000 1.216 158 N CA 0.239 53.277 53.050 -0.020 0.000 0.879 158 N CB 0.842 39.307 38.487 -0.036 0.000 1.167 158 N HN 0.642 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 -1.210 173.442 174.600 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 0.334 120.200 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.542 174.542 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.210 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 -0.129 120.146 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.302 175.362 176.600 0.108 0.000 0.918 161 E CA -0.843 55.638 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 0.416 116.185 115.700 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 57.496 58.200 0.101 0.000 0.869 162 S CB 1.663 64.914 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.259 122.243 119.914 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 -0.566 61.820 62.300 0.143 0.000 0.888 163 V CB 1.806 33.702 31.823 0.121 0.000 0.995 163 V HN 1.174 nan 8.190 nan 0.000 0.429 164 T N 1.131 115.771 114.554 0.143 0.000 2.766 164 T HA 0.369 4.720 4.350 0.002 0.000 0.295 164 T C 0.041 174.847 174.700 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 0.074 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.405 120.679 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.195 176.816 176.600 0.035 0.000 1.101 165 E CA -0.489 55.998 56.400 0.146 0.000 0.907 165 E CB 0.582 30.332 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.989 121.762 119.800 -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 -0.543 0.000 0.952 166 Q CB 0.466 28.952 28.738 -0.421 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.871 122.065 120.400 -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 0.735 nan 8.370 nan 0.000 0.451 168 S N 3.388 119.013 115.700 -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 58.880 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 0.622 120.959 120.400 -0.105 0.000 2.240 169 K HA 0.137 4.458 4.320 0.002 0.000 0.202 169 K C 1.120 177.653 176.600 -0.111 0.000 1.053 169 K CA 0.846 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.055 32.514 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.186 120.511 120.400 -0.124 0.000 2.137 170 D HA 0.013 4.654 4.640 0.002 0.000 0.202 170 D C 0.168 176.354 176.300 -0.191 0.000 0.970 170 D CA 1.190 55.109 54.000 -0.135 0.000 0.837 170 D CB 0.296 41.020 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.507 114.050 115.700 -0.239 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.504 174.908 174.600 -0.327 0.000 1.269 171 S CA 0.914 58.923 58.200 -0.317 0.000 0.976 171 S CB -2.204 60.781 63.200 -0.358 0.000 1.162 171 S HN 0.573 nan 8.310 nan 0.000 0.643 172 T N -1.180 113.198 114.554 -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 -0.533 0.000 0.995 172 T CA -0.582 61.372 62.100 -0.243 0.000 0.985 172 T CB 1.188 69.979 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.837 119.219 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.438 175.901 175.900 -0.728 0.000 1.038 173 Y CA -0.914 56.864 58.100 -0.537 0.000 1.100 173 Y CB 2.619 40.694 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.553 117.163 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.996 174.600 0.291 0.000 1.099 174 S CA -0.772 57.486 58.200 0.098 0.000 0.913 174 S CB 1.833 65.096 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.704 123.200 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.875 176.144 176.870 0.249 0.000 0.974 175 L CA -0.150 54.896 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.399 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 -0.900 173.824 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.372 64.673 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.637 119.494 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.784 174.103 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.137 64.544 63.200 0.346 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.438 120.183 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.579 174.104 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.803 69.720 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.379 125.355 121.223 -0.412 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 0.282 54.689 54.840 -0.721 0.000 0.805 179 L CB 0.947 42.034 42.059 -1.620 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.609 121.033 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.497 174.155 174.700 -0.081 0.000 0.990 180 T CA -0.373 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.956 69.775 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 0.515 177.398 176.870 0.022 0.000 1.010 181 L CA -1.288 53.563 54.840 0.019 0.000 0.826 181 L CB 2.315 44.446 42.059 0.120 0.000 1.405 181 L HN 0.717 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 -0.307 57.921 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 1.262 121.701 120.400 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 1.417 57.769 56.287 0.108 0.000 0.928 183 K CB -0.939 31.600 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.802 124.677 122.820 0.091 0.000 1.859 184 A HA -0.237 4.084 4.320 0.002 0.000 0.217 184 A C 1.813 179.444 177.584 0.078 0.000 1.198 184 A CA 2.211 54.289 52.037 0.068 0.000 0.629 184 A CB -0.858 18.167 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.894 118.576 120.400 0.116 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.138 176.300 0.257 0.000 0.992 185 D CA 1.533 55.631 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 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.208 122.602 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.187 0.000 1.165 186 Y CA 1.609 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.129 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 0.287 120.499 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.514 178.015 176.600 -0.166 0.000 1.007 187 E CA 1.034 57.370 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.452 29.700 -0.015 0.000 0.774 187 E HN 0.582 nan 8.360 nan 0.000 0.506 188 K N 0.340 120.584 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.038 176.107 176.600 -0.759 0.000 1.025 188 K CA 0.244 56.238 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 0.445 175.746 175.328 -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 -0.269 120.155 120.400 0.039 0.000 2.362 190 K HA 0.282 4.603 4.320 0.002 0.000 0.203 190 K C -0.458 176.152 176.600 0.016 0.000 1.198 190 K CA 0.146 56.462 56.287 0.048 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 -1.208 174.645 176.094 -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 3.421 123.472 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.001 0.000 0.340 192 Y C 0.636 176.397 175.900 -0.230 0.000 0.972 192 Y CA -0.545 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 2.072 122.317 120.200 0.075 0.000 2.266 193 E HA 0.474 4.825 4.350 0.002 0.000 0.268 193 E C -1.432 175.184 176.600 0.028 0.000 0.879 193 E CA -0.998 55.431 56.400 0.048 0.000 0.762 193 E CB 2.371 32.051 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.974 121.460 118.600 -0.190 0.000 2.291 194 c HA 0.304 4.875 4.570 0.002 0.000 0.322 194 c C -0.163 173.726 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.379 41.696 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.205 124.229 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.923 4.350 0.002 0.000 0.282 195 E C -1.194 175.283 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.393 31.013 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.002 123.812 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.257 175.766 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.021 33.726 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.735 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.815 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.724 62.100 -0.061 0.000 0.994 197 T CB 0.799 69.629 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 0.191 4.748 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -0.057 0.000 1.284 198 H CA -0.443 55.536 56.048 -0.115 0.000 1.181 198 H CB 1.945 31.606 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.160 121.633 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.367 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.648 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 0.019 109.066 108.800 0.412 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.159 45.112 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.862 122.166 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.830 178.716 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.879 43.952 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.598 118.306 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.789 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.640 59.843 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 -0.420 115.273 115.700 -0.013 0.000 2.638 203 S HA 0.724 5.195 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 56.546 58.200 -0.021 0.000 0.826 203 S CB 0.987 64.174 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.238 nan 4.420 nan 0.000 0.265 204 P C -0.851 176.411 177.300 -0.064 0.000 1.193 204 P CA -0.259 62.809 63.100 -0.054 0.000 0.765 204 P CB 0.458 32.124 31.700 -0.057 0.000 0.823 205 V N 3.811 123.676 119.914 -0.082 0.000 2.547 205 V HA 0.501 4.622 4.120 0.002 0.000 0.299 205 V C -0.489 175.540 176.094 -0.109 0.000 1.040 205 V CA 0.001 62.246 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 6.894 121.390 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.981 173.665 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.101 0.000 0.967 206 T CB 1.236 70.057 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 5.111 4.320 0.002 0.000 0.257 207 K C -0.349 176.255 176.600 0.007 0.000 0.940 207 K CA -0.761 55.490 56.287 -0.060 0.000 0.811 207 K CB 1.847 34.289 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.912 116.653 115.700 0.068 0.000 2.656 208 S HA 0.844 5.315 4.470 0.002 0.000 0.273 208 S C -0.976 173.772 174.600 0.247 0.000 1.168 208 S CA -0.983 57.287 58.200 0.116 0.000 0.817 208 S CB 1.190 64.395 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.008 119.030 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.534 174.373 175.800 0.177 0.000 1.117 209 F CA -1.087 56.998 58.000 0.141 0.000 0.951 209 F CB 0.848 39.936 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.437 120.335 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.975 174.756 175.510 0.369 0.000 1.006 210 N CA -0.870 52.312 53.050 0.219 0.000 0.923 210 N CB 1.505 40.074 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.293 120.500 0.328 0.000 2.623 211 R HA 0.177 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.283 176.300 0.159 0.000 1.043 211 R CA 1.115 57.388 56.100 0.288 0.000 1.083 211 R CB -0.045 30.260 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.475 111.363 108.800 0.147 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 0.305 120.573 120.200 0.113 0.000 2.417 213 E HA 0.417 4.768 4.350 0.002 0.000 0.261 213 E C 0.505 177.150 176.600 0.075 0.000 1.000 213 E CA 0.126 56.581 56.400 0.091 0.000 0.919 213 E CB 0.090 29.857 29.700 0.112 0.000 0.955 213 E HN 0.395 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.331 119.300 0.052 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 0.041 0.000 1.963 214 C CB 0.000 27.761 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568