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 3idn_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 -0.046 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 L N 0.593 121.776 121.223 -0.066 0.000 2.525 2 L HA 0.308 4.649 4.340 0.002 0.000 0.278 2 L C 0.285 177.161 176.870 0.011 0.000 1.218 2 L CA 0.428 55.242 54.840 -0.043 0.000 0.878 2 L CB 0.436 42.479 42.059 -0.025 0.000 1.127 2 L HN 0.702 nan 8.230 nan 0.000 0.492 3 Q N 4.696 124.510 119.800 0.023 0.000 2.316 3 Q HA 0.490 4.831 4.340 0.002 0.000 0.264 3 Q C -1.434 174.597 176.000 0.051 0.000 0.987 3 Q CA -0.697 55.130 55.803 0.039 0.000 0.852 3 Q CB 1.842 30.602 28.738 0.036 0.000 1.287 3 Q HN 0.653 nan 8.270 nan 0.000 0.448 4 L N 3.064 124.318 121.223 0.053 0.000 2.316 4 L HA 0.440 4.781 4.340 0.002 0.000 0.280 4 L C -0.841 176.072 176.870 0.071 0.000 1.006 4 L CA -0.362 54.508 54.840 0.049 0.000 0.836 4 L CB 1.968 44.034 42.059 0.012 0.000 1.221 4 L HN 0.607 nan 8.230 nan 0.000 0.418 5 T N 2.640 117.243 114.554 0.081 0.000 2.758 5 T HA 0.362 4.714 4.350 0.002 0.000 0.285 5 T C -0.217 174.551 174.700 0.113 0.000 0.981 5 T CA -0.492 61.662 62.100 0.091 0.000 0.965 5 T CB 1.534 70.450 68.868 0.080 0.000 0.927 5 T HN 0.462 nan 8.240 nan 0.000 0.448 6 Q N 1.628 121.502 119.800 0.124 0.000 2.230 6 Q HA 0.648 4.989 4.340 0.002 0.000 0.248 6 Q C -0.597 175.483 176.000 0.133 0.000 0.915 6 Q CA -0.587 55.312 55.803 0.160 0.000 0.900 6 Q CB 1.362 30.208 28.738 0.180 0.000 1.229 6 Q HN 0.574 nan 8.270 nan 0.000 0.439 7 S N 2.586 118.373 115.700 0.144 0.000 2.575 7 S HA 0.526 4.997 4.470 0.002 0.000 0.278 7 S C -2.557 172.097 174.600 0.090 0.000 1.139 7 S CA -1.010 57.250 58.200 0.100 0.000 0.954 7 S CB 1.885 65.136 63.200 0.085 0.000 1.054 7 S HN 0.465 nan 8.310 nan 0.000 0.483 8 P HA 0.402 nan 4.420 nan 0.000 0.280 8 P C 0.105 177.441 177.300 0.061 0.000 1.272 8 P CA -0.606 62.526 63.100 0.054 0.000 0.819 8 P CB 0.949 32.672 31.700 0.039 0.000 1.122 9 S N -0.915 114.814 115.700 0.048 0.000 2.406 9 S HA -0.005 4.466 4.470 0.002 0.000 0.228 9 S C 1.156 175.779 174.600 0.039 0.000 1.020 9 S CA 0.793 59.020 58.200 0.045 0.000 0.965 9 S CB -0.260 62.959 63.200 0.033 0.000 0.798 9 S HN 0.683 nan 8.310 nan 0.000 0.488 10 S N -0.251 115.470 115.700 0.033 0.000 2.549 10 S HA 0.752 5.223 4.470 0.002 0.000 0.280 10 S C -1.445 173.186 174.600 0.052 0.000 1.109 10 S CA -0.833 57.390 58.200 0.038 0.000 0.905 10 S CB 1.529 64.729 63.200 -0.001 0.000 1.081 10 S HN 0.323 nan 8.310 nan 0.000 0.477 11 L N 2.837 124.112 121.223 0.086 0.000 2.526 11 L HA 0.647 4.989 4.340 0.002 0.000 0.263 11 L C -1.175 175.791 176.870 0.160 0.000 0.943 11 L CA -0.245 54.653 54.840 0.097 0.000 0.859 11 L CB 2.128 44.231 42.059 0.073 0.000 1.313 11 L HN 0.761 nan 8.230 nan 0.000 0.406 12 S N 3.222 119.027 115.700 0.175 0.000 2.565 12 S HA 0.976 5.447 4.470 0.002 0.000 0.290 12 S C -0.261 174.469 174.600 0.217 0.000 1.150 12 S CA -0.227 58.128 58.200 0.258 0.000 1.058 12 S CB 1.822 65.226 63.200 0.339 0.000 1.032 12 S HN 0.884 nan 8.310 nan 0.000 0.510 13 A N 1.643 124.629 122.820 0.277 0.000 2.557 13 A HA 0.878 5.199 4.320 0.002 0.000 0.292 13 A C -0.950 176.825 177.584 0.318 0.000 1.139 13 A CA -0.839 51.343 52.037 0.241 0.000 0.665 13 A CB 1.063 20.171 19.000 0.180 0.000 1.285 13 A HN 0.689 nan 8.150 nan 0.000 0.433 14 S N -0.869 114.972 115.700 0.235 0.000 2.599 14 S HA 0.606 5.077 4.470 0.002 0.000 0.287 14 S C -0.435 174.294 174.600 0.216 0.000 1.105 14 S CA -0.627 57.724 58.200 0.252 0.000 0.899 14 S CB 1.646 64.913 63.200 0.112 0.000 1.100 14 S HN 0.955 nan 8.310 nan 0.000 0.482 15 V N 2.090 122.154 119.914 0.250 0.000 2.644 15 V HA 0.339 4.460 4.120 0.002 0.000 0.305 15 V C 1.524 177.638 176.094 0.033 0.000 1.053 15 V CA 1.895 64.265 62.300 0.117 0.000 1.186 15 V CB -0.057 31.846 31.823 0.135 0.000 0.895 15 V HN 1.378 nan 8.190 nan 0.000 0.490 16 G N 3.436 112.221 108.800 -0.026 0.000 2.234 16 G HA2 -0.185 3.776 3.960 0.002 0.000 0.235 16 G HA3 -0.185 3.776 3.960 0.002 0.000 0.235 16 G C 0.012 174.882 174.900 -0.050 0.000 0.997 16 G CA 0.069 45.147 45.100 -0.038 0.000 0.623 16 G HN 0.667 nan 8.290 nan 0.000 0.514 17 D N 0.118 120.490 120.400 -0.045 0.000 2.371 17 D HA 0.447 5.088 4.640 0.002 0.000 0.242 17 D C 0.766 177.010 176.300 -0.094 0.000 1.218 17 D CA 0.014 53.984 54.000 -0.050 0.000 0.945 17 D CB 0.679 41.465 40.800 -0.023 0.000 1.137 17 D HN 0.467 nan 8.370 nan 0.000 0.464 18 R N 1.194 121.642 120.500 -0.088 0.000 2.343 18 R HA 0.511 4.852 4.340 0.002 0.000 0.320 18 R C -0.529 175.703 176.300 -0.113 0.000 0.956 18 R CA -0.551 55.479 56.100 -0.116 0.000 0.836 18 R CB 0.425 30.667 30.300 -0.096 0.000 1.151 18 R HN 0.575 nan 8.270 nan 0.000 0.450 19 I N 0.690 121.168 120.570 -0.154 0.000 2.846 19 I HA 0.681 4.852 4.170 0.002 0.000 0.307 19 I C -1.156 174.855 176.117 -0.178 0.000 1.053 19 I CA -0.741 60.472 61.300 -0.144 0.000 1.050 19 I CB 2.773 40.680 38.000 -0.156 0.000 1.239 19 I HN 0.681 nan 8.210 nan 0.000 0.439 20 T N 2.780 117.244 114.554 -0.150 0.000 2.971 20 T HA 0.661 5.012 4.350 0.002 0.000 0.304 20 T C -0.714 173.900 174.700 -0.144 0.000 1.038 20 T CA -0.529 61.470 62.100 -0.168 0.000 1.007 20 T CB 1.456 70.255 68.868 -0.116 0.000 1.055 20 T HN 0.569 nan 8.240 nan 0.000 0.451 21 I N 2.986 123.430 120.570 -0.210 0.000 2.493 21 I HA 0.621 4.792 4.170 0.002 0.000 0.298 21 I C 0.569 176.683 176.117 -0.004 0.000 0.998 21 I CA -0.789 60.445 61.300 -0.111 0.000 1.137 21 I CB 2.317 40.214 38.000 -0.173 0.000 1.310 21 I HN 0.950 nan 8.210 nan 0.000 0.445 22 T N 2.508 117.166 114.554 0.174 0.000 2.908 22 T HA 0.579 4.930 4.350 0.002 0.000 0.290 22 T C -1.045 173.906 174.700 0.418 0.000 1.034 22 T CA -0.695 61.586 62.100 0.301 0.000 1.010 22 T CB 1.817 70.788 68.868 0.171 0.000 1.068 22 T HN 0.731 nan 8.240 nan 0.000 0.481 23 c N 3.798 122.676 118.600 0.463 0.000 2.481 23 c HA 0.788 5.359 4.570 0.002 0.000 0.324 23 c C -0.438 173.828 174.090 0.294 0.000 1.170 23 c CA -0.675 55.833 56.329 0.298 0.000 1.361 23 c CB 0.557 43.115 42.510 0.080 0.000 1.977 23 c HN 1.176 nan 8.230 nan 0.000 0.459 24 R N 4.682 125.302 120.500 0.200 0.000 2.437 24 R HA 0.748 5.089 4.340 0.002 0.000 0.310 24 R C -0.570 175.822 176.300 0.154 0.000 0.955 24 R CA -0.078 56.133 56.100 0.186 0.000 0.851 24 R CB 1.580 31.955 30.300 0.125 0.000 1.161 24 R HN 0.908 nan 8.270 nan 0.000 0.446 25 A N 2.160 125.091 122.820 0.186 0.000 2.306 25 A HA 0.292 4.613 4.320 0.002 0.000 0.330 25 A C 0.985 178.638 177.584 0.115 0.000 1.146 25 A CA -0.303 51.818 52.037 0.140 0.000 0.827 25 A CB 1.371 20.473 19.000 0.170 0.000 1.178 25 A HN 0.942 nan 8.150 nan 0.000 0.490 26 S N 0.760 116.511 115.700 0.085 0.000 2.447 26 S HA -0.017 4.455 4.470 0.002 0.000 0.233 26 S C 0.564 175.202 174.600 0.063 0.000 1.006 26 S CA 1.082 59.318 58.200 0.059 0.000 0.957 26 S CB -0.236 62.983 63.200 0.031 0.000 0.773 26 S HN 0.730 nan 8.310 nan 0.000 0.507 27 Q N -0.314 119.547 119.800 0.101 0.000 2.421 27 Q HA 0.611 4.952 4.340 0.002 0.000 0.280 27 Q C -0.369 175.770 176.000 0.233 0.000 1.085 27 Q CA -0.691 55.196 55.803 0.139 0.000 0.807 27 Q CB 1.840 30.633 28.738 0.092 0.000 1.405 27 Q HN 0.353 nan 8.270 nan 0.000 0.419 28 G N -0.007 108.921 108.800 0.213 0.000 2.380 28 G HA2 0.284 4.245 3.960 0.002 0.000 0.242 28 G HA3 0.284 4.245 3.960 0.002 0.000 0.242 28 G C 0.490 175.485 174.900 0.159 0.000 1.298 28 G CA -0.225 44.970 45.100 0.159 0.000 0.878 28 G HN 0.489 nan 8.290 nan 0.000 0.542 29 V N 0.430 120.382 119.914 0.064 0.000 3.085 29 V HA 0.324 4.445 4.120 0.002 0.000 0.345 29 V C 1.221 177.104 176.094 -0.351 0.000 1.397 29 V CA 0.659 62.870 62.300 -0.149 0.000 1.165 29 V CB -1.482 30.345 31.823 0.007 0.000 1.153 29 V HN 1.526 nan 8.190 nan 0.000 0.495 30 T N -0.450 113.926 114.554 -0.295 0.000 14.059 30 T HA -0.397 3.955 4.350 0.002 0.000 0.419 30 T C 1.167 175.867 174.700 0.001 0.000 1.441 30 T CA 2.458 64.428 62.100 -0.216 0.000 2.333 30 T CB -2.285 66.349 68.868 -0.389 0.000 2.762 30 T HN 1.906 nan 8.240 nan 0.000 0.312 31 S N 1.109 116.794 115.700 -0.025 0.000 2.554 31 S HA 0.633 5.104 4.470 0.002 0.000 0.226 31 S C 1.049 175.644 174.600 -0.009 0.000 0.980 31 S CA 0.385 58.630 58.200 0.075 0.000 0.939 31 S CB 0.168 63.390 63.200 0.037 0.000 0.832 31 S HN 1.586 nan 8.310 nan 0.000 0.486 32 A N 1.832 124.593 122.820 -0.097 0.000 3.026 32 A HA 0.637 4.958 4.320 0.002 0.000 0.272 32 A C -0.288 177.131 177.584 -0.275 0.000 1.782 32 A CA -0.283 51.663 52.037 -0.153 0.000 1.451 32 A CB -0.838 18.079 19.000 -0.137 0.000 1.081 32 A HN 0.702 nan 8.150 nan 0.000 0.611 33 L N 1.036 122.070 121.223 -0.315 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.391 176.247 176.870 -0.387 0.000 0.968 33 L CA -0.227 54.301 54.840 -0.520 0.000 0.827 33 L CB 2.055 43.481 42.059 -1.054 0.000 1.317 33 L HN 0.429 nan 8.230 nan 0.000 0.407 34 A N 3.123 125.687 122.820 -0.426 0.000 2.413 34 A HA 0.813 5.134 4.320 0.002 0.000 0.307 34 A C -2.163 175.121 177.584 -0.501 0.000 1.087 34 A CA -0.426 51.394 52.037 -0.363 0.000 0.750 34 A CB 0.960 19.768 19.000 -0.321 0.000 1.296 34 A HN 0.713 nan 8.150 nan 0.000 0.423 35 W N 0.175 121.277 121.300 -0.330 0.000 2.632 35 W HA 0.681 5.342 4.660 0.002 0.000 0.328 35 W C -1.184 175.126 176.519 -0.348 0.000 1.044 35 W CA 0.065 57.316 57.345 -0.157 0.000 1.225 35 W CB 1.615 31.066 29.460 -0.016 0.000 1.396 35 W HN 0.619 nan 8.180 nan 0.000 0.499 36 Y N 1.055 121.612 120.300 0.428 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.128 175.889 175.900 0.195 0.000 1.002 36 Y CA -1.709 56.546 58.100 0.258 0.000 1.039 36 Y CB 1.980 40.578 38.460 0.230 0.000 1.271 36 Y HN 0.274 nan 8.280 nan 0.000 0.467 37 R N 2.183 122.770 120.500 0.145 0.000 2.494 37 R HA 0.459 4.800 4.340 0.002 0.000 0.305 37 R C -1.441 174.802 176.300 -0.096 0.000 0.959 37 R CA -0.630 55.320 56.100 -0.251 0.000 0.864 37 R CB 1.488 31.619 30.300 -0.281 0.000 1.159 37 R HN 0.896 nan 8.270 nan 0.000 0.446 38 Q N 4.130 123.851 119.800 -0.131 0.000 2.310 38 Q HA 0.301 4.642 4.340 0.002 0.000 0.270 38 Q C -1.338 174.647 176.000 -0.024 0.000 1.025 38 Q CA -0.777 55.022 55.803 -0.007 0.000 0.772 38 Q CB 1.612 30.417 28.738 0.113 0.000 1.253 38 Q HN 0.517 nan 8.270 nan 0.000 0.450 39 K N 4.328 124.729 120.400 0.000 0.000 2.130 39 K HA 0.436 4.757 4.320 0.002 0.000 0.268 39 K C -2.505 174.116 176.600 0.035 0.000 0.983 39 K CA -1.923 54.379 56.287 0.025 0.000 0.893 39 K CB 1.047 33.568 32.500 0.036 0.000 1.066 39 K HN 0.418 nan 8.250 nan 0.000 0.450 40 P HA -0.131 nan 4.420 nan 0.000 0.261 40 P C 0.616 177.935 177.300 0.031 0.000 1.173 40 P CA 1.210 64.337 63.100 0.045 0.000 0.760 40 P CB 0.378 32.112 31.700 0.056 0.000 0.783 41 G N 1.439 110.252 108.800 0.022 0.000 2.184 41 G HA2 -0.240 3.721 3.960 0.002 0.000 0.264 41 G HA3 -0.240 3.721 3.960 0.002 0.000 0.264 41 G C 0.426 175.330 174.900 0.006 0.000 0.975 41 G CA 0.256 45.363 45.100 0.012 0.000 0.642 41 G HN 0.632 nan 8.290 nan 0.000 0.536 42 S N 1.104 116.808 115.700 0.007 0.000 2.600 42 S HA 0.780 5.251 4.470 0.002 0.000 0.300 42 S C -2.288 172.305 174.600 -0.012 0.000 1.087 42 S CA -0.831 57.370 58.200 0.002 0.000 0.965 42 S CB 2.743 65.950 63.200 0.012 0.000 1.089 42 S HN 0.287 nan 8.310 nan 0.000 0.496 43 P HA 0.398 nan 4.420 nan 0.000 0.276 43 P C -2.885 174.397 177.300 -0.030 0.000 1.252 43 P CA -1.709 61.365 63.100 -0.044 0.000 0.802 43 P CB -0.663 31.015 31.700 -0.038 0.000 1.035 44 P HA 0.150 nan 4.420 nan 0.000 0.269 44 P C -0.481 176.870 177.300 0.086 0.000 1.209 44 P CA 0.230 63.322 63.100 -0.013 0.000 0.776 44 P CB 0.359 31.943 31.700 -0.193 0.000 0.876 45 Q N 1.997 121.896 119.800 0.166 0.000 2.333 45 Q HA 0.418 4.760 4.340 0.002 0.000 0.267 45 Q C -1.170 174.977 176.000 0.246 0.000 1.012 45 Q CA -1.109 54.791 55.803 0.162 0.000 0.824 45 Q CB 1.099 29.872 28.738 0.057 0.000 1.290 45 Q HN 0.262 nan 8.270 nan 0.000 0.449 46 L N 4.992 126.348 121.223 0.221 0.000 2.462 46 L HA 0.098 4.439 4.340 0.002 0.000 0.272 46 L C -0.516 176.320 176.870 -0.057 0.000 1.166 46 L CA 0.879 55.736 54.840 0.028 0.000 0.880 46 L CB 0.394 42.480 42.059 0.045 0.000 1.142 46 L HN 0.935 nan 8.230 nan 0.000 0.473 47 L N 5.034 126.181 121.223 -0.127 0.000 2.519 47 L HA 0.325 4.666 4.340 0.002 0.000 0.194 47 L C -0.056 176.791 176.870 -0.038 0.000 1.072 47 L CA -0.086 54.661 54.840 -0.155 0.000 0.845 47 L CB 0.075 41.974 42.059 -0.268 0.000 1.138 47 L HN 0.419 nan 8.230 nan 0.000 0.487 48 I N 0.114 120.692 120.570 0.013 0.000 2.545 48 I HA 0.291 4.462 4.170 0.002 0.000 0.292 48 I C -1.006 175.146 176.117 0.059 0.000 1.040 48 I CA -0.658 60.676 61.300 0.057 0.000 1.068 48 I CB 1.636 39.740 38.000 0.173 0.000 1.251 48 I HN 0.049 nan 8.210 nan 0.000 0.424 49 Y N 1.557 121.839 120.300 -0.030 0.000 2.562 49 Y HA 0.590 5.141 4.550 0.002 0.000 0.343 49 Y C 0.282 176.164 175.900 -0.031 0.000 1.025 49 Y CA -1.374 56.685 58.100 -0.068 0.000 1.082 49 Y CB 0.899 39.320 38.460 -0.064 0.000 1.264 49 Y HN 0.682 nan 8.280 nan 0.000 0.478 50 D N 1.580 122.033 120.400 0.088 0.000 2.708 50 D HA -0.260 4.381 4.640 0.002 0.000 0.236 50 D C 1.002 177.289 176.300 -0.021 0.000 1.146 50 D CA 1.822 55.832 54.000 0.017 0.000 0.662 50 D CB -1.106 39.730 40.800 0.061 0.000 1.059 50 D HN 1.663 nan 8.370 nan 0.000 0.428 51 A N -1.175 121.651 122.820 0.012 0.000 3.292 51 A HA -0.369 3.952 4.320 0.002 0.000 0.241 51 A C 1.793 179.471 177.584 0.157 0.000 0.569 51 A CA 3.109 55.238 52.037 0.154 0.000 1.149 51 A CB -2.094 17.074 19.000 0.280 0.000 1.321 51 A HN 1.590 nan 8.150 nan 0.000 0.679 52 S N -2.233 113.473 115.700 0.010 0.000 2.744 52 S HA 0.494 4.966 4.470 0.002 0.000 0.265 52 S C 0.269 174.781 174.600 -0.147 0.000 1.065 52 S CA 0.983 59.167 58.200 -0.025 0.000 1.191 52 S CB 0.036 63.230 63.200 -0.010 0.000 1.150 52 S HN 1.077 nan 8.310 nan 0.000 0.646 53 S N 2.666 118.154 115.700 -0.354 0.000 2.505 53 S HA 0.374 4.845 4.470 0.002 0.000 0.276 53 S C -0.213 174.107 174.600 -0.466 0.000 1.274 53 S CA -0.528 57.330 58.200 -0.569 0.000 1.053 53 S CB 0.680 63.145 63.200 -1.225 0.000 0.919 53 S HN 0.540 nan 8.310 nan 0.000 0.490 54 L N 3.361 124.468 121.223 -0.194 0.000 2.361 54 L HA 0.221 4.563 4.340 0.002 0.000 0.278 54 L C 0.550 177.470 176.870 0.084 0.000 1.113 54 L CA -0.345 54.476 54.840 -0.033 0.000 0.849 54 L CB 0.672 42.740 42.059 0.015 0.000 1.155 54 L HN 0.660 nan 8.230 nan 0.000 0.452 55 E N 3.536 123.832 120.200 0.160 0.000 2.392 55 E HA -0.029 4.322 4.350 0.002 0.000 0.264 55 E C -0.150 176.535 176.600 0.142 0.000 1.024 55 E CA 0.094 56.645 56.400 0.253 0.000 0.903 55 E CB 0.953 30.757 29.700 0.173 0.000 0.963 55 E HN 0.524 nan 8.360 nan 0.000 0.432 56 S N 3.239 119.017 115.700 0.129 0.000 2.544 56 S HA 0.336 4.807 4.470 0.002 0.000 0.290 56 S C 1.079 175.715 174.600 0.060 0.000 1.276 56 S CA 0.850 59.099 58.200 0.081 0.000 1.075 56 S CB -0.452 62.784 63.200 0.060 0.000 0.849 56 S HN 1.116 nan 8.310 nan 0.000 0.494 57 G N 2.904 111.738 108.800 0.057 0.000 2.176 57 G HA2 -0.222 3.739 3.960 0.002 0.000 0.253 57 G HA3 -0.222 3.739 3.960 0.002 0.000 0.253 57 G C 0.090 175.026 174.900 0.059 0.000 0.979 57 G CA 0.073 45.204 45.100 0.051 0.000 0.641 57 G HN 1.026 nan 8.290 nan 0.000 0.530 58 V N 3.608 123.561 119.914 0.065 0.000 2.498 58 V HA 0.462 4.583 4.120 0.002 0.000 0.279 58 V C -1.059 175.119 176.094 0.140 0.000 1.048 58 V CA -1.318 61.026 62.300 0.074 0.000 0.967 58 V CB 1.376 33.212 31.823 0.022 0.000 0.988 58 V HN 0.256 nan 8.190 nan 0.000 0.473 59 P HA 0.074 nan 4.420 nan 0.000 0.267 59 P C 0.747 178.173 177.300 0.209 0.000 1.200 59 P CA -0.010 63.212 63.100 0.202 0.000 0.772 59 P CB 0.595 32.422 31.700 0.211 0.000 0.855 60 S N 2.586 118.342 115.700 0.094 0.000 2.465 60 S HA -0.200 4.271 4.470 0.002 0.000 0.241 60 S C 1.542 176.139 174.600 -0.004 0.000 1.000 60 S CA 0.909 59.139 58.200 0.050 0.000 0.964 60 S CB -0.781 62.428 63.200 0.016 0.000 0.763 60 S HN 0.632 nan 8.310 nan 0.000 0.512 61 R N 0.424 120.877 120.500 -0.078 0.000 2.280 61 R HA 0.115 4.457 4.340 0.002 0.000 0.207 61 R C -0.281 175.818 176.300 -0.334 0.000 1.043 61 R CA 0.409 56.365 56.100 -0.240 0.000 1.006 61 R CB -0.534 29.552 30.300 -0.356 0.000 0.885 61 R HN 0.342 nan 8.270 nan 0.000 0.467 62 F N 0.928 120.842 119.950 -0.059 0.000 2.394 62 F HA 0.361 4.889 4.527 0.002 0.000 0.340 62 F C 0.400 176.145 175.800 -0.091 0.000 1.105 62 F CA -0.335 57.615 58.000 -0.084 0.000 1.124 62 F CB 1.824 40.798 39.000 -0.043 0.000 1.145 62 F HN -0.102 nan 8.300 nan 0.000 0.505 63 S N 1.440 117.166 115.700 0.043 0.000 2.536 63 S HA 0.800 5.271 4.470 0.002 0.000 0.271 63 S C -0.628 173.927 174.600 -0.076 0.000 1.134 63 S CA -0.609 57.580 58.200 -0.019 0.000 0.897 63 S CB 1.519 64.687 63.200 -0.053 0.000 1.094 63 S HN 0.923 nan 8.310 nan 0.000 0.473 64 G N 1.543 110.323 108.800 -0.034 0.000 2.542 64 G HA2 0.686 4.647 3.960 0.002 0.000 0.311 64 G HA3 0.686 4.647 3.960 0.002 0.000 0.311 64 G C -0.801 174.137 174.900 0.063 0.000 1.298 64 G CA -0.381 44.721 45.100 0.003 0.000 0.973 64 G HN 1.088 nan 8.290 nan 0.000 0.487 65 S N 0.012 115.777 115.700 0.108 0.000 2.651 65 S HA 0.959 5.430 4.470 0.002 0.000 0.279 65 S C 0.001 174.666 174.600 0.109 0.000 1.148 65 S CA 0.098 58.345 58.200 0.079 0.000 0.837 65 S CB 1.741 64.947 63.200 0.011 0.000 1.138 65 S HN 2.665 nan 8.310 nan 0.000 0.478 66 G N 0.074 108.868 108.800 -0.011 0.000 2.570 66 G HA2 0.439 4.400 3.960 0.002 0.000 0.686 66 G HA3 0.439 4.400 3.960 0.002 0.000 0.686 66 G C -0.486 174.211 174.900 -0.339 0.000 1.257 66 G CA 0.033 45.005 45.100 -0.213 0.000 0.846 66 G HN 2.424 nan 8.290 nan 0.000 0.627 67 S N -0.646 114.675 115.700 -0.632 0.000 2.587 67 S HA 0.991 5.462 4.470 0.002 0.000 0.269 67 S C 1.041 175.348 174.600 -0.488 0.000 1.154 67 S CA 0.734 58.671 58.200 -0.439 0.000 0.824 67 S CB 1.350 64.471 63.200 -0.132 0.000 1.118 67 S HN 3.174 nan 8.310 nan 0.000 0.462 68 G N 1.535 110.240 108.800 -0.157 0.000 3.031 68 G HA2 -0.308 3.653 3.960 0.002 0.000 0.289 68 G HA3 -0.308 3.653 3.960 0.002 0.000 0.289 68 G C 0.861 175.781 174.900 0.033 0.000 1.393 68 G CA 1.302 46.358 45.100 -0.074 0.000 1.010 68 G HN 2.268 nan 8.290 nan 0.000 0.579 69 T N -1.690 112.823 114.554 -0.067 0.000 3.003 69 T HA 0.580 4.932 4.350 0.002 0.000 0.261 69 T C 0.365 175.090 174.700 0.042 0.000 1.003 69 T CA 1.230 63.377 62.100 0.078 0.000 0.917 69 T CB 1.109 70.011 68.868 0.056 0.000 1.084 69 T HN 0.534 nan 8.240 nan 0.000 0.522 70 E N 0.534 120.570 120.200 -0.273 0.000 2.241 70 E HA 0.651 5.002 4.350 0.002 0.000 0.263 70 E C -1.705 174.626 176.600 -0.448 0.000 0.882 70 E CA -0.536 55.764 56.400 -0.166 0.000 0.769 70 E CB 1.497 31.143 29.700 -0.090 0.000 1.185 70 E HN 0.290 nan 8.360 nan 0.000 0.415 71 F N 0.601 120.632 119.950 0.134 0.000 2.577 71 F HA 0.681 5.209 4.527 0.002 0.000 0.318 71 F C 0.247 176.257 175.800 0.351 0.000 1.065 71 F CA -0.883 57.257 58.000 0.232 0.000 0.929 71 F CB 2.319 41.471 39.000 0.255 0.000 1.237 71 F HN 0.225 nan 8.300 nan 0.000 0.468 72 T N 1.003 115.829 114.554 0.452 0.000 2.916 72 T HA 0.724 5.075 4.350 0.002 0.000 0.305 72 T C -1.948 172.674 174.700 -0.130 0.000 1.119 72 T CA -0.685 61.528 62.100 0.189 0.000 1.008 72 T CB 1.652 70.549 68.868 0.048 0.000 1.129 72 T HN 0.668 nan 8.240 nan 0.000 0.480 73 L N 3.197 124.041 121.223 -0.633 0.000 2.341 73 L HA 0.852 5.193 4.340 0.002 0.000 0.278 73 L C -0.192 176.382 176.870 -0.493 0.000 1.005 73 L CA 0.076 54.380 54.840 -0.894 0.000 0.818 73 L CB 2.058 43.063 42.059 -1.755 0.000 1.259 73 L HN 1.086 nan 8.230 nan 0.000 0.418 74 T N 4.668 119.029 114.554 -0.322 0.000 2.876 74 T HA 0.666 5.018 4.350 0.002 0.000 0.289 74 T C -0.643 173.906 174.700 -0.252 0.000 1.014 74 T CA -0.546 61.401 62.100 -0.256 0.000 0.986 74 T CB 0.862 69.622 68.868 -0.180 0.000 1.021 74 T HN 0.506 nan 8.240 nan 0.000 0.458 75 I N 4.535 124.923 120.570 -0.305 0.000 2.355 75 I HA 0.233 4.404 4.170 0.002 0.000 0.288 75 I C 1.623 177.555 176.117 -0.309 0.000 0.999 75 I CA -0.799 60.249 61.300 -0.420 0.000 1.163 75 I CB 2.036 39.731 38.000 -0.508 0.000 1.316 75 I HN 0.949 nan 8.210 nan 0.000 0.454 76 S N 2.978 118.512 115.700 -0.276 0.000 2.368 76 S HA -0.035 4.436 4.470 0.002 0.000 0.224 76 S C 0.886 175.379 174.600 -0.177 0.000 1.029 76 S CA 0.764 58.849 58.200 -0.191 0.000 0.988 76 S CB -0.081 63.028 63.200 -0.152 0.000 0.838 76 S HN 0.634 nan 8.310 nan 0.000 0.462 77 T N 2.586 117.015 114.554 -0.209 0.000 3.009 77 T HA 0.468 4.819 4.350 0.002 0.000 0.346 77 T C -0.840 173.734 174.700 -0.210 0.000 1.092 77 T CA -0.563 61.436 62.100 -0.169 0.000 1.080 77 T CB 1.096 69.889 68.868 -0.125 0.000 1.037 77 T HN 0.238 nan 8.240 nan 0.000 0.487 78 L N 4.437 125.530 121.223 -0.216 0.000 2.540 78 L HA 0.211 4.552 4.340 0.002 0.000 0.276 78 L C 0.581 177.322 176.870 -0.215 0.000 1.212 78 L CA 0.832 55.512 54.840 -0.268 0.000 0.893 78 L CB 0.171 42.052 42.059 -0.296 0.000 1.138 78 L HN 0.417 nan 8.230 nan 0.000 0.491 79 R N 6.033 126.403 120.500 -0.217 0.000 2.758 79 R HA 0.399 4.740 4.340 0.002 0.000 0.265 79 R C -1.754 174.474 176.300 -0.120 0.000 1.016 79 R CA -1.772 54.261 56.100 -0.111 0.000 1.040 79 R CB 0.383 30.649 30.300 -0.057 0.000 1.152 79 R HN 0.398 nan 8.270 nan 0.000 0.503 80 P HA -0.180 nan 4.420 nan 0.000 0.218 80 P C 0.672 178.087 177.300 0.192 0.000 1.148 80 P CA 1.400 64.628 63.100 0.214 0.000 0.822 80 P CB 0.209 32.032 31.700 0.205 0.000 0.784 81 E N -0.170 120.094 120.200 0.105 0.000 2.472 81 E HA -0.138 4.214 4.350 0.002 0.000 0.200 81 E C 0.672 177.345 176.600 0.121 0.000 1.046 81 E CA 0.785 57.258 56.400 0.122 0.000 0.871 81 E CB -0.947 28.820 29.700 0.110 0.000 0.806 81 E HN 0.301 nan 8.360 nan 0.000 0.533 82 D N 0.290 120.702 120.400 0.020 0.000 2.349 82 D HA 0.022 4.663 4.640 0.002 0.000 0.215 82 D C -0.316 176.013 176.300 0.049 0.000 1.016 82 D CA 0.079 54.128 54.000 0.081 0.000 0.870 82 D CB -0.262 40.512 40.800 -0.044 0.000 0.917 82 D HN 0.095 nan 8.370 nan 0.000 0.524 83 F N 1.433 121.496 119.950 0.188 0.000 2.487 83 F HA 0.413 4.941 4.527 0.002 0.000 0.364 83 F C 0.944 176.837 175.800 0.154 0.000 1.126 83 F CA -0.341 57.762 58.000 0.172 0.000 1.135 83 F CB 0.177 39.247 39.000 0.116 0.000 1.127 83 F HN -0.139 nan 8.300 nan 0.000 0.559 84 A N 1.790 124.797 122.820 0.311 0.000 2.552 84 A HA 0.746 5.067 4.320 0.002 0.000 0.308 84 A C -0.933 176.703 177.584 0.086 0.000 1.114 84 A CA -0.825 51.287 52.037 0.126 0.000 0.610 84 A CB 0.637 19.607 19.000 -0.049 0.000 1.402 84 A HN 0.266 nan 8.150 nan 0.000 0.563 85 T N 0.756 115.254 114.554 -0.093 0.000 2.797 85 T HA 0.658 5.009 4.350 0.002 0.000 0.279 85 T C -1.542 172.951 174.700 -0.344 0.000 0.991 85 T CA 0.199 62.235 62.100 -0.107 0.000 0.979 85 T CB 0.517 69.328 68.868 -0.095 0.000 0.943 85 T HN 0.355 nan 8.240 nan 0.000 0.444 86 Y N 1.464 121.716 120.300 -0.081 0.000 2.409 86 Y HA 0.616 5.167 4.550 0.002 0.000 0.339 86 Y C -0.516 175.355 175.900 -0.049 0.000 1.033 86 Y CA -1.033 57.110 58.100 0.071 0.000 1.094 86 Y CB 1.270 39.835 38.460 0.175 0.000 1.210 86 Y HN 0.587 nan 8.280 nan 0.000 0.456 87 Y N 0.810 121.398 120.300 0.479 0.000 2.512 87 Y HA 0.587 5.138 4.550 0.002 0.000 0.348 87 Y C -0.261 175.870 175.900 0.386 0.000 0.990 87 Y CA -1.338 57.004 58.100 0.403 0.000 1.033 87 Y CB 1.668 40.318 38.460 0.316 0.000 1.259 87 Y HN 0.741 nan 8.280 nan 0.000 0.461 88 c N 0.962 119.693 118.600 0.218 0.000 2.454 88 c HA 0.820 5.391 4.570 0.002 0.000 0.336 88 c C -0.710 173.308 174.090 -0.120 0.000 1.189 88 c CA -0.773 55.332 56.329 -0.374 0.000 1.877 88 c CB 1.240 43.124 42.510 -1.042 0.000 2.348 88 c HN 0.894 nan 8.230 nan 0.000 0.508 89 Q N 1.447 121.081 119.800 -0.278 0.000 2.305 89 Q HA 0.351 4.692 4.340 0.002 0.000 0.271 89 Q C -1.379 174.352 176.000 -0.449 0.000 1.046 89 Q CA -0.155 55.399 55.803 -0.414 0.000 0.798 89 Q CB 1.948 30.387 28.738 -0.499 0.000 1.286 89 Q HN 0.901 nan 8.270 nan 0.000 0.435 90 Q N 4.178 123.728 119.800 -0.417 0.000 2.257 90 Q HA 0.283 4.625 4.340 0.002 0.000 0.255 90 Q C -1.156 174.625 176.000 -0.366 0.000 0.920 90 Q CA -0.170 55.428 55.803 -0.341 0.000 0.927 90 Q CB 1.166 29.788 28.738 -0.193 0.000 1.229 90 Q HN 0.777 nan 8.270 nan 0.000 0.433 91 L N 4.007 124.983 121.223 -0.412 0.000 3.289 91 L HA 0.200 4.541 4.340 0.002 0.000 0.291 91 L C 0.782 177.395 176.870 -0.428 0.000 1.279 91 L CA -0.013 54.405 54.840 -0.703 0.000 1.025 91 L CB 0.095 41.679 42.059 -0.791 0.000 1.413 91 L HN 0.685 nan 8.230 nan 0.000 0.593 92 H N -0.041 118.806 119.070 -0.373 0.000 2.451 92 H HA 0.289 4.846 4.556 0.002 0.000 0.294 92 H C -0.113 174.897 175.328 -0.530 0.000 1.028 92 H CA 0.730 56.499 56.048 -0.465 0.000 1.349 92 H CB 0.378 29.798 29.762 -0.569 0.000 1.444 92 H HN 0.100 nan 8.280 nan 0.000 0.538 93 F N -0.726 119.125 119.950 -0.165 0.000 2.561 93 F HA 0.337 4.866 4.527 0.002 0.000 0.321 93 F C -0.871 174.870 175.800 -0.099 0.000 1.065 93 F CA -1.154 56.744 58.000 -0.170 0.000 0.934 93 F CB 1.384 40.359 39.000 -0.043 0.000 1.215 93 F HN -0.134 nan 8.300 nan 0.000 0.471 94 Y N 2.410 122.839 120.300 0.216 0.000 2.308 94 Y HA 0.370 4.921 4.550 0.002 0.000 0.329 94 Y C -1.634 174.301 175.900 0.058 0.000 1.111 94 Y CA -1.894 56.244 58.100 0.063 0.000 1.179 94 Y CB 0.635 39.072 38.460 -0.039 0.000 1.201 94 Y HN 0.326 nan 8.280 nan 0.000 0.483 95 P HA 0.088 nan 4.420 nan 0.000 0.274 95 P C -1.022 176.397 177.300 0.199 0.000 1.231 95 P CA -0.366 62.844 63.100 0.183 0.000 0.790 95 P CB 0.747 32.511 31.700 0.106 0.000 0.951 96 H N 0.437 119.552 119.070 0.076 0.000 3.563 96 H HA 0.081 4.638 4.556 0.002 0.000 0.219 96 H C 0.296 175.502 175.328 -0.204 0.000 1.771 96 H CA -0.578 55.418 56.048 -0.085 0.000 1.458 96 H CB -0.578 29.122 29.762 -0.103 0.000 1.796 96 H HN 0.394 nan 8.280 nan 0.000 0.652 97 T N 1.323 115.868 114.554 -0.016 0.000 2.934 97 T HA -0.094 4.257 4.350 0.002 0.000 0.321 97 T C 0.132 174.677 174.700 -0.258 0.000 1.080 97 T CA 0.400 62.466 62.100 -0.056 0.000 1.132 97 T CB 0.449 69.322 68.868 0.008 0.000 1.039 97 T HN 0.191 nan 8.240 nan 0.000 0.543 98 F N 0.259 120.217 119.950 0.012 0.000 2.492 98 F HA 0.592 5.120 4.527 0.002 0.000 0.327 98 F C 1.123 176.960 175.800 0.061 0.000 1.079 98 F CA -0.790 57.216 58.000 0.011 0.000 0.967 98 F CB 1.472 40.440 39.000 -0.052 0.000 1.169 98 F HN 0.772 nan 8.300 nan 0.000 0.472 99 G N 0.217 109.195 108.800 0.296 0.000 2.616 99 G HA2 0.375 4.336 3.960 0.002 0.000 0.268 99 G HA3 0.375 4.336 3.960 0.002 0.000 0.268 99 G C 0.973 176.068 174.900 0.325 0.000 1.213 99 G CA -0.267 44.972 45.100 0.232 0.000 0.926 99 G HN 0.923 nan 8.290 nan 0.000 0.523 100 G N -1.306 107.628 108.800 0.223 0.000 2.559 100 G HA2 0.444 4.405 3.960 0.002 0.000 0.216 100 G HA3 0.444 4.405 3.960 0.002 0.000 0.216 100 G C 1.041 176.055 174.900 0.190 0.000 1.126 100 G CA 1.000 46.226 45.100 0.210 0.000 0.778 100 G HN 1.991 nan 8.290 nan 0.000 0.543 101 G N -1.476 107.382 108.800 0.097 0.000 2.705 101 G HA2 0.304 4.265 3.960 0.002 0.000 0.686 101 G HA3 0.304 4.265 3.960 0.002 0.000 0.686 101 G C -0.221 174.615 174.900 -0.106 0.000 1.285 101 G CA 0.080 44.992 45.100 -0.314 0.000 0.800 101 G HN 1.437 nan 8.290 nan 0.000 0.611 102 T N -1.318 113.193 114.554 -0.071 0.000 2.879 102 T HA 0.673 5.025 4.350 0.002 0.000 0.290 102 T C 0.012 174.767 174.700 0.092 0.000 0.993 102 T CA -0.338 61.792 62.100 0.051 0.000 0.975 102 T CB 1.675 70.611 68.868 0.113 0.000 0.981 102 T HN 1.094 nan 8.240 nan 0.000 0.439 103 R N 3.522 124.070 120.500 0.081 0.000 2.234 103 R HA 0.564 4.905 4.340 0.002 0.000 0.324 103 R C -1.286 175.128 176.300 0.189 0.000 1.054 103 R CA -0.502 55.672 56.100 0.124 0.000 0.912 103 R CB 0.659 31.008 30.300 0.081 0.000 1.030 103 R HN 0.578 nan 8.270 nan 0.000 0.455 104 V N 5.942 126.023 119.914 0.278 0.000 2.357 104 V HA 0.187 4.309 4.120 0.002 0.000 0.284 104 V C -0.419 175.940 176.094 0.442 0.000 1.018 104 V CA -0.616 61.873 62.300 0.315 0.000 0.841 104 V CB 1.192 33.193 31.823 0.297 0.000 0.991 104 V HN 0.925 nan 8.190 nan 0.000 0.437 105 D N 3.702 124.355 120.400 0.422 0.000 2.450 105 D HA 0.445 5.087 4.640 0.002 0.000 0.238 105 D C -0.363 176.078 176.300 0.235 0.000 1.020 105 D CA -0.855 53.372 54.000 0.377 0.000 1.010 105 D CB 1.844 42.867 40.800 0.372 0.000 1.342 105 D HN 0.180 nan 8.370 nan 0.000 0.530 106 V N 0.788 120.554 119.914 -0.246 0.000 2.485 106 V HA 0.104 4.225 4.120 0.002 0.000 0.287 106 V C 1.116 177.136 176.094 -0.125 0.000 1.022 106 V CA -0.210 61.826 62.300 -0.439 0.000 1.067 106 V CB -0.327 31.113 31.823 -0.638 0.000 0.967 106 V HN 0.543 nan 8.190 nan 0.000 0.479 107 R N 5.896 126.381 120.500 -0.025 0.000 2.594 107 R HA 0.578 4.919 4.340 0.002 0.000 0.272 107 R C 0.097 176.228 176.300 -0.281 0.000 1.074 107 R CA -0.347 55.726 56.100 -0.044 0.000 1.105 107 R CB 0.626 30.974 30.300 0.080 0.000 1.008 107 R HN 0.938 nan 8.270 nan 0.000 0.472 108 R N 0.005 120.211 120.500 -0.489 0.000 2.733 108 R HA 0.286 4.627 4.340 0.002 0.000 0.272 108 R C -1.227 174.916 176.300 -0.261 0.000 1.029 108 R CA -0.803 55.049 56.100 -0.412 0.000 0.888 108 R CB 0.484 30.457 30.300 -0.545 0.000 1.251 108 R HN 0.680 nan 8.270 nan 0.000 0.464 109 T N -0.677 113.809 114.554 -0.113 0.000 2.855 109 T HA 0.233 4.584 4.350 0.002 0.000 0.314 109 T C 0.715 175.480 174.700 0.108 0.000 1.077 109 T CA -0.750 61.358 62.100 0.013 0.000 1.095 109 T CB 0.712 69.589 68.868 0.014 0.000 0.987 109 T HN 0.336 nan 8.240 nan 0.000 0.546 110 V N 1.628 121.654 119.914 0.188 0.000 2.673 110 V HA 0.450 4.571 4.120 0.002 0.000 0.303 110 V C 0.711 176.941 176.094 0.226 0.000 1.046 110 V CA 0.073 62.542 62.300 0.282 0.000 1.126 110 V CB 0.006 31.962 31.823 0.221 0.000 0.934 110 V HN 1.257 nan 8.190 nan 0.000 0.487 111 A N 4.301 127.294 122.820 0.289 0.000 2.381 111 A HA 0.834 5.155 4.320 0.002 0.000 0.299 111 A C -0.129 177.535 177.584 0.135 0.000 1.049 111 A CA -0.196 51.951 52.037 0.183 0.000 0.715 111 A CB 1.347 20.445 19.000 0.163 0.000 1.222 111 A HN 1.296 nan 8.150 nan 0.000 0.428 112 A N 3.992 126.846 122.820 0.056 0.000 2.340 112 A HA 0.785 5.106 4.320 0.002 0.000 0.268 112 A C -2.241 175.293 177.584 -0.084 0.000 1.100 112 A CA -1.463 50.525 52.037 -0.081 0.000 0.803 112 A CB -0.145 18.847 19.000 -0.012 0.000 1.043 112 A HN 0.622 nan 8.150 nan 0.000 0.488 113 P HA 0.169 nan 4.420 nan 0.000 0.275 113 P C -0.514 176.764 177.300 -0.035 0.000 1.228 113 P CA -0.102 62.984 63.100 -0.024 0.000 0.786 113 P CB 0.925 32.513 31.700 -0.188 0.000 0.927 114 S N 1.058 116.787 115.700 0.048 0.000 2.452 114 S HA 0.315 4.786 4.470 0.002 0.000 0.284 114 S C 0.173 174.688 174.600 -0.142 0.000 1.171 114 S CA -0.551 57.612 58.200 -0.062 0.000 1.064 114 S CB 0.353 63.636 63.200 0.138 0.000 0.967 114 S HN 0.193 nan 8.310 nan 0.000 0.484 115 V N 4.713 124.379 119.914 -0.415 0.000 2.483 115 V HA 0.628 4.749 4.120 0.002 0.000 0.295 115 V C -0.821 174.872 176.094 -0.670 0.000 1.035 115 V CA -0.575 61.523 62.300 -0.337 0.000 0.896 115 V CB 0.786 32.465 31.823 -0.241 0.000 0.986 115 V HN 0.750 nan 8.190 nan 0.000 0.447 116 F N 3.729 123.605 119.950 -0.124 0.000 2.578 116 F HA 0.638 5.166 4.527 0.002 0.000 0.311 116 F C -0.320 175.267 175.800 -0.354 0.000 1.094 116 F CA -0.569 57.265 58.000 -0.277 0.000 0.923 116 F CB 1.900 40.671 39.000 -0.381 0.000 1.230 116 F HN 0.307 nan 8.300 nan 0.000 0.450 117 I N 2.827 123.276 120.570 -0.203 0.000 2.474 117 I HA 0.566 4.737 4.170 0.002 0.000 0.294 117 I C -1.684 174.295 176.117 -0.231 0.000 1.005 117 I CA -0.709 60.564 61.300 -0.045 0.000 1.113 117 I CB 1.231 39.361 38.000 0.217 0.000 1.289 117 I HN 0.437 nan 8.210 nan 0.000 0.436 118 F N 8.242 128.328 119.950 0.227 0.000 2.449 118 F HA 0.546 5.074 4.527 0.002 0.000 0.342 118 F C -2.112 173.660 175.800 -0.046 0.000 1.127 118 F CA -2.230 55.801 58.000 0.051 0.000 0.975 118 F CB 1.277 40.307 39.000 0.051 0.000 1.146 118 F HN 0.261 nan 8.300 nan 0.000 0.444 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -2.692 174.514 177.300 -0.157 0.000 1.261 119 P CA -1.590 61.251 63.100 -0.431 0.000 0.800 119 P CB 0.370 31.458 31.700 -1.020 0.000 1.066 120 P HA 0.040 nan 4.420 nan 0.000 0.275 120 P C 0.100 177.308 177.300 -0.153 0.000 1.228 120 P CA 0.034 63.002 63.100 -0.220 0.000 0.786 120 P CB 0.387 31.831 31.700 -0.427 0.000 0.927 121 S N 1.073 116.703 115.700 -0.115 0.000 2.576 121 S HA 0.061 4.532 4.470 0.002 0.000 0.276 121 S C 0.849 175.410 174.600 -0.065 0.000 1.339 121 S CA -0.207 57.946 58.200 -0.079 0.000 1.039 121 S CB 0.257 63.415 63.200 -0.071 0.000 0.902 121 S HN 0.307 nan 8.310 nan 0.000 0.516 122 D N 1.057 121.435 120.400 -0.037 0.000 2.218 122 D HA -0.091 4.550 4.640 0.002 0.000 0.204 122 D C 1.717 178.003 176.300 -0.024 0.000 0.976 122 D CA 1.179 55.169 54.000 -0.017 0.000 0.853 122 D CB -0.178 40.620 40.800 -0.004 0.000 0.939 122 D HN 0.841 nan 8.370 nan 0.000 0.481 123 E N 0.292 120.473 120.200 -0.032 0.000 2.077 123 E HA -0.208 4.143 4.350 0.002 0.000 0.193 123 E C 1.939 178.517 176.600 -0.038 0.000 0.989 123 E CA 0.770 57.151 56.400 -0.031 0.000 0.800 123 E CB 0.096 29.776 29.700 -0.034 0.000 0.746 123 E HN 0.308 nan 8.360 nan 0.000 0.452 124 Q N 0.413 120.181 119.800 -0.054 0.000 2.046 124 Q HA -0.152 4.189 4.340 0.002 0.000 0.200 124 Q C 2.447 178.412 176.000 -0.059 0.000 0.975 124 Q CA 1.029 56.794 55.803 -0.063 0.000 0.836 124 Q CB -0.064 28.620 28.738 -0.090 0.000 0.896 124 Q HN 0.310 nan 8.270 nan 0.000 0.428 125 L N 0.683 121.868 121.223 -0.063 0.000 2.089 125 L HA -0.258 4.083 4.340 0.002 0.000 0.213 125 L C 2.389 179.253 176.870 -0.010 0.000 1.079 125 L CA 1.591 56.409 54.840 -0.037 0.000 0.758 125 L CB -0.428 41.628 42.059 -0.006 0.000 0.891 125 L HN 0.213 nan 8.230 nan 0.000 0.433 126 K N -0.398 119.996 120.400 -0.010 0.000 2.280 126 K HA -0.130 4.191 4.320 0.002 0.000 0.202 126 K C 2.087 178.683 176.600 -0.007 0.000 1.047 126 K CA 1.467 57.752 56.287 -0.003 0.000 0.942 126 K CB -0.142 32.355 32.500 -0.005 0.000 0.739 126 K HN 0.329 nan 8.250 nan 0.000 0.457 127 S N -0.669 115.022 115.700 -0.015 0.000 2.575 127 S HA 0.100 4.572 4.470 0.002 0.000 0.215 127 S C 1.252 175.844 174.600 -0.012 0.000 0.966 127 S CA 0.481 58.672 58.200 -0.015 0.000 0.911 127 S CB 0.305 63.492 63.200 -0.022 0.000 0.780 127 S HN 0.428 nan 8.310 nan 0.000 0.514 128 G N -0.212 108.583 108.800 -0.008 0.000 2.157 128 G HA2 -0.177 3.784 3.960 0.002 0.000 0.239 128 G HA3 -0.177 3.784 3.960 0.002 0.000 0.239 128 G C 0.111 175.006 174.900 -0.008 0.000 0.982 128 G CA 0.186 45.286 45.100 -0.000 0.000 0.650 128 G HN 0.700 nan 8.290 nan 0.000 0.527 129 T N -0.075 114.460 114.554 -0.031 0.000 2.906 129 T HA 0.796 5.147 4.350 0.002 0.000 0.295 129 T C -0.338 174.297 174.700 -0.109 0.000 1.061 129 T CA 0.333 62.402 62.100 -0.051 0.000 1.000 129 T CB 2.059 70.898 68.868 -0.049 0.000 1.103 129 T HN 1.511 nan 8.240 nan 0.000 0.486 130 A N 1.680 124.407 122.820 -0.155 0.000 2.357 130 A HA 0.710 5.031 4.320 0.002 0.000 0.295 130 A C -0.375 177.045 177.584 -0.273 0.000 1.121 130 A CA -0.656 51.189 52.037 -0.320 0.000 0.742 130 A CB 0.992 19.643 19.000 -0.582 0.000 1.181 130 A HN 0.622 nan 8.150 nan 0.000 0.454 131 S N 1.238 116.793 115.700 -0.241 0.000 2.433 131 S HA 0.547 5.018 4.470 0.002 0.000 0.310 131 S C -0.271 174.234 174.600 -0.158 0.000 1.097 131 S CA -0.461 57.634 58.200 -0.174 0.000 1.103 131 S CB 1.268 64.404 63.200 -0.106 0.000 0.992 131 S HN 0.610 nan 8.310 nan 0.000 0.469 132 V N 4.103 123.916 119.914 -0.169 0.000 2.370 132 V HA 0.593 4.715 4.120 0.002 0.000 0.283 132 V C -0.002 176.162 176.094 0.117 0.000 1.023 132 V CA -0.758 61.529 62.300 -0.023 0.000 0.857 132 V CB 1.333 33.102 31.823 -0.090 0.000 0.985 132 V HN 0.662 nan 8.190 nan 0.000 0.443 133 V N 4.876 125.018 119.914 0.381 0.000 2.628 133 V HA 0.734 4.855 4.120 0.002 0.000 0.306 133 V C -0.567 175.942 176.094 0.691 0.000 1.045 133 V CA -0.384 62.229 62.300 0.522 0.000 0.905 133 V CB 1.651 33.670 31.823 0.326 0.000 0.997 133 V HN 1.039 nan 8.190 nan 0.000 0.436 134 c N 7.233 126.203 118.600 0.617 0.000 2.379 134 c HA 0.827 5.399 4.570 0.002 0.000 0.323 134 c C -0.670 173.593 174.090 0.289 0.000 1.262 134 c CA -0.651 55.867 56.329 0.314 0.000 1.581 134 c CB 0.612 43.074 42.510 -0.080 0.000 2.221 134 c HN 1.106 nan 8.230 nan 0.000 0.497 135 L N 6.434 127.831 121.223 0.290 0.000 2.341 135 L HA 0.797 5.138 4.340 0.002 0.000 0.278 135 L C -1.379 175.657 176.870 0.277 0.000 1.005 135 L CA -0.169 54.866 54.840 0.325 0.000 0.818 135 L CB 1.444 43.768 42.059 0.443 0.000 1.259 135 L HN 0.577 nan 8.230 nan 0.000 0.418 136 L N 5.705 127.079 121.223 0.252 0.000 2.318 136 L HA 0.508 4.849 4.340 0.002 0.000 0.277 136 L C -0.131 176.987 176.870 0.413 0.000 1.008 136 L CA 0.052 55.027 54.840 0.224 0.000 0.846 136 L CB 1.051 43.137 42.059 0.044 0.000 1.220 136 L HN 0.664 nan 8.230 nan 0.000 0.423 137 N N 3.037 121.965 118.700 0.380 0.000 2.430 137 N HA 0.188 4.929 4.740 0.002 0.000 0.292 137 N C -0.638 175.038 175.510 0.275 0.000 1.051 137 N CA -0.461 52.784 53.050 0.325 0.000 0.917 137 N CB 0.917 39.597 38.487 0.321 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.123 120.905 118.700 0.137 0.000 2.629 138 N HA -0.226 4.515 4.740 0.002 0.000 0.278 138 N C -1.154 174.418 175.510 0.104 0.000 1.102 138 N CA 1.022 54.096 53.050 0.040 0.000 0.759 138 N CB -1.417 37.101 38.487 0.051 0.000 0.911 138 N HN 0.446 nan 8.380 nan 0.000 0.553 139 F N -1.280 118.719 119.950 0.081 0.000 2.639 139 F HA 0.869 5.397 4.527 0.002 0.000 0.339 139 F C -0.363 175.595 175.800 0.264 0.000 1.071 139 F CA -1.416 56.602 58.000 0.030 0.000 0.994 139 F CB 1.404 40.267 39.000 -0.228 0.000 1.341 139 F HN 0.068 nan 8.300 nan 0.000 0.498 140 Y N 1.100 121.653 120.300 0.422 0.000 2.465 140 Y HA 0.396 4.947 4.550 0.002 0.000 0.323 140 Y C -2.966 173.241 175.900 0.511 0.000 1.191 140 Y CA -1.941 56.417 58.100 0.431 0.000 1.082 140 Y CB 2.099 40.684 38.460 0.208 0.000 1.334 140 Y HN 0.566 nan 8.280 nan 0.000 0.449 141 P HA 0.114 nan 4.420 nan 0.000 0.274 141 P C 0.174 177.433 177.300 -0.069 0.000 1.260 141 P CA 0.018 62.675 63.100 -0.738 0.000 0.793 141 P CB 1.051 32.438 31.700 -0.520 0.000 1.048 142 R N -0.035 120.297 120.500 -0.279 0.000 2.105 142 R HA -0.143 4.198 4.340 0.002 0.000 0.239 142 R C 0.108 176.452 176.300 0.074 0.000 1.135 142 R CA 1.280 57.221 56.100 -0.265 0.000 0.967 142 R CB -0.383 29.425 30.300 -0.821 0.000 0.861 142 R HN 0.503 nan 8.270 nan 0.000 0.442 143 E N 0.368 120.544 120.200 -0.040 0.000 2.415 143 E HA 0.238 4.589 4.350 0.002 0.000 0.260 143 E C -0.859 175.723 176.600 -0.031 0.000 1.016 143 E CA 0.466 56.839 56.400 -0.044 0.000 0.924 143 E CB 1.321 30.960 29.700 -0.102 0.000 0.961 143 E HN 0.382 nan 8.360 nan 0.000 0.459 144 A N 3.177 125.975 122.820 -0.038 0.000 2.572 144 A HA 0.701 5.022 4.320 0.002 0.000 0.295 144 A C -1.153 176.372 177.584 -0.098 0.000 1.072 144 A CA -1.000 50.967 52.037 -0.117 0.000 0.691 144 A CB 1.542 20.317 19.000 -0.375 0.000 1.291 144 A HN 0.411 nan 8.150 nan 0.000 0.404 145 K N 0.973 121.308 120.400 -0.108 0.000 2.463 145 K HA 0.653 4.974 4.320 0.002 0.000 0.255 145 K C -1.890 174.643 176.600 -0.111 0.000 0.942 145 K CA -0.273 55.963 56.287 -0.084 0.000 0.814 145 K CB 1.799 34.259 32.500 -0.068 0.000 1.122 145 K HN 0.494 nan 8.250 nan 0.000 0.425 146 V N 4.250 124.102 119.914 -0.103 0.000 2.459 146 V HA 0.442 4.563 4.120 0.002 0.000 0.295 146 V C -0.882 175.123 176.094 -0.147 0.000 1.029 146 V CA -0.591 61.606 62.300 -0.170 0.000 0.874 146 V CB 1.402 33.120 31.823 -0.175 0.000 0.985 146 V HN 0.842 nan 8.190 nan 0.000 0.438 147 Q N 3.797 123.474 119.800 -0.205 0.000 2.309 147 Q HA 0.418 4.759 4.340 0.002 0.000 0.270 147 Q C -1.670 174.245 176.000 -0.140 0.000 1.023 147 Q CA -0.284 55.456 55.803 -0.106 0.000 0.758 147 Q CB 1.261 29.959 28.738 -0.066 0.000 1.247 147 Q HN 0.662 nan 8.270 nan 0.000 0.455 148 W N 3.512 124.809 121.300 -0.005 0.000 2.316 148 W HA 0.493 5.154 4.660 0.002 0.000 0.321 148 W C -0.018 176.473 176.519 -0.046 0.000 1.203 148 W CA -0.353 56.988 57.345 -0.007 0.000 1.214 148 W CB 1.150 30.623 29.460 0.021 0.000 1.169 148 W HN 0.329 nan 8.180 nan 0.000 0.561 149 K N 2.298 122.818 120.400 0.200 0.000 2.443 149 K HA 0.574 4.895 4.320 0.002 0.000 0.252 149 K C -1.527 175.027 176.600 -0.077 0.000 0.933 149 K CA -1.011 55.293 56.287 0.028 0.000 0.792 149 K CB 2.489 34.974 32.500 -0.026 0.000 1.185 149 K HN 0.131 nan 8.250 nan 0.000 0.425 150 V N 2.853 122.634 119.914 -0.222 0.000 2.407 150 V HA 0.116 4.237 4.120 0.002 0.000 0.291 150 V C -0.342 175.508 176.094 -0.406 0.000 1.018 150 V CA -0.714 61.282 62.300 -0.507 0.000 0.842 150 V CB 1.333 32.733 31.823 -0.706 0.000 0.996 150 V HN 0.859 nan 8.190 nan 0.000 0.426 151 D N 4.586 124.782 120.400 -0.341 0.000 2.701 151 D HA -0.210 4.431 4.640 0.002 0.000 0.235 151 D C 1.035 177.259 176.300 -0.127 0.000 1.155 151 D CA 1.233 55.126 54.000 -0.178 0.000 0.649 151 D CB -0.715 40.032 40.800 -0.089 0.000 1.050 151 D HN 0.860 nan 8.370 nan 0.000 0.425 152 N N -3.125 115.500 118.700 -0.125 0.000 2.936 152 N HA -0.235 4.506 4.740 0.002 0.000 0.236 152 N C 0.195 175.660 175.510 -0.075 0.000 0.930 152 N CA 1.400 54.400 53.050 -0.084 0.000 0.966 152 N CB -1.215 37.237 38.487 -0.059 0.000 1.090 152 N HN 0.576 nan 8.380 nan 0.000 0.592 153 A N 0.753 123.511 122.820 -0.103 0.000 2.328 153 A HA 0.561 4.883 4.320 0.002 0.000 0.284 153 A C 0.462 178.009 177.584 -0.062 0.000 1.160 153 A CA -0.313 51.676 52.037 -0.080 0.000 0.818 153 A CB 0.398 19.337 19.000 -0.101 0.000 1.087 153 A HN 0.212 nan 8.150 nan 0.000 0.504 154 L N 3.204 124.409 121.223 -0.030 0.000 2.369 154 L HA 0.136 4.477 4.340 0.002 0.000 0.279 154 L C 0.452 177.328 176.870 0.010 0.000 1.108 154 L CA 0.105 54.943 54.840 -0.003 0.000 0.852 154 L CB 0.534 42.593 42.059 0.001 0.000 1.169 154 L HN 0.629 nan 8.230 nan 0.000 0.452 155 Q N 2.149 121.975 119.800 0.043 0.000 2.340 155 Q HA 0.470 4.811 4.340 0.002 0.000 0.249 155 Q C -0.265 175.775 176.000 0.067 0.000 0.957 155 Q CA -0.068 55.765 55.803 0.050 0.000 0.882 155 Q CB 1.759 30.555 28.738 0.095 0.000 1.235 155 Q HN 0.569 nan 8.270 nan 0.000 0.439 156 S N -0.932 114.795 115.700 0.045 0.000 2.543 156 S HA 0.525 4.996 4.470 0.002 0.000 0.273 156 S C 0.197 174.817 174.600 0.034 0.000 1.152 156 S CA 0.386 58.614 58.200 0.047 0.000 0.910 156 S CB 0.937 64.158 63.200 0.034 0.000 1.105 156 S HN 0.893 nan 8.310 nan 0.000 0.465 157 G N 3.849 112.673 108.800 0.039 0.000 2.184 157 G HA2 -0.281 3.680 3.960 0.002 0.000 0.264 157 G HA3 -0.281 3.680 3.960 0.002 0.000 0.264 157 G C 0.164 175.075 174.900 0.018 0.000 0.975 157 G CA 0.727 45.844 45.100 0.028 0.000 0.642 157 G HN 1.234 nan 8.290 nan 0.000 0.536 158 N N -0.854 117.852 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.284 175.763 175.510 -0.052 0.000 1.216 158 N CA 0.226 53.263 53.050 -0.021 0.000 0.879 158 N CB 0.807 39.273 38.487 -0.035 0.000 1.167 158 N HN 0.621 nan 8.380 nan 0.000 0.515 159 S N -0.311 115.389 115.700 -0.000 0.000 2.595 159 S HA 0.472 4.943 4.470 0.002 0.000 0.281 159 S C -1.198 173.449 174.600 0.079 0.000 1.117 159 S CA -0.671 57.543 58.200 0.023 0.000 0.873 159 S CB 2.657 65.931 63.200 0.124 0.000 1.108 159 S HN 0.186 nan 8.310 nan 0.000 0.477 160 Q N 0.358 120.219 119.800 0.101 0.000 2.345 160 Q HA 0.502 4.843 4.340 0.002 0.000 0.275 160 Q C -1.534 174.547 176.000 0.135 0.000 1.063 160 Q CA -0.634 55.229 55.803 0.099 0.000 0.819 160 Q CB 2.735 31.511 28.738 0.063 0.000 1.356 160 Q HN 0.902 nan 8.270 nan 0.000 0.418 161 E N -0.100 120.175 120.200 0.124 0.000 2.393 161 E HA 0.769 5.120 4.350 0.002 0.000 0.273 161 E C -1.310 175.355 176.600 0.109 0.000 0.918 161 E CA -0.847 55.635 56.400 0.135 0.000 0.773 161 E CB 2.114 31.900 29.700 0.144 0.000 1.275 161 E HN 0.504 nan 8.360 nan 0.000 0.451 162 S N 0.352 116.122 115.700 0.116 0.000 2.564 162 S HA 0.674 5.145 4.470 0.002 0.000 0.274 162 S C -0.971 173.703 174.600 0.123 0.000 1.124 162 S CA -0.771 57.489 58.200 0.102 0.000 0.869 162 S CB 1.631 64.881 63.200 0.083 0.000 1.105 162 S HN 0.411 nan 8.310 nan 0.000 0.472 163 V N 2.145 122.129 119.914 0.117 0.000 2.680 163 V HA 0.663 4.784 4.120 0.002 0.000 0.309 163 V C 0.701 176.873 176.094 0.131 0.000 1.052 163 V CA -0.573 61.812 62.300 0.142 0.000 0.908 163 V CB 1.870 33.769 31.823 0.127 0.000 1.001 163 V HN 1.172 nan 8.190 nan 0.000 0.431 164 T N 0.729 115.366 114.554 0.138 0.000 2.788 164 T HA 0.377 4.728 4.350 0.002 0.000 0.287 164 T C -0.019 174.783 174.700 0.169 0.000 1.007 164 T CA -0.635 61.532 62.100 0.111 0.000 1.005 164 T CB 0.898 69.803 68.868 0.062 0.000 1.012 164 T HN 0.578 nan 8.240 nan 0.000 0.530 165 E N 0.662 120.928 120.200 0.110 0.000 2.374 165 E HA 0.106 4.457 4.350 0.002 0.000 0.260 165 E C 0.241 176.840 176.600 -0.001 0.000 1.101 165 E CA -0.357 56.119 56.400 0.127 0.000 0.907 165 E CB 0.630 30.372 29.700 0.071 0.000 1.014 165 E HN 0.717 nan 8.360 nan 0.000 0.427 166 Q N 1.441 121.180 119.800 -0.102 0.000 2.304 166 Q HA -0.106 4.236 4.340 0.002 0.000 0.301 166 Q C -0.156 175.655 176.000 -0.315 0.000 1.063 166 Q CA 0.390 55.859 55.803 -0.558 0.000 0.947 166 Q CB 0.495 28.948 28.738 -0.476 0.000 1.201 166 Q HN 0.351 nan 8.270 nan 0.000 0.389 167 D N 1.652 121.847 120.400 -0.343 0.000 2.383 167 D HA -0.041 4.600 4.640 0.002 0.000 0.252 167 D C 0.809 177.000 176.300 -0.181 0.000 1.166 167 D CA 0.299 54.175 54.000 -0.206 0.000 0.879 167 D CB 0.981 41.670 40.800 -0.184 0.000 1.164 167 D HN 0.733 nan 8.370 nan 0.000 0.462 168 S N 3.675 119.299 115.700 -0.126 0.000 2.440 168 S HA -0.221 4.250 4.470 0.002 0.000 0.238 168 S C 1.515 176.049 174.600 -0.111 0.000 1.010 168 S CA 1.028 59.163 58.200 -0.110 0.000 0.972 168 S CB -0.024 63.135 63.200 -0.069 0.000 0.774 168 S HN 0.716 nan 8.310 nan 0.000 0.501 169 K N -0.100 120.237 120.400 -0.106 0.000 2.367 169 K HA 0.174 4.495 4.320 0.002 0.000 0.198 169 K C 1.193 177.726 176.600 -0.112 0.000 1.132 169 K CA 0.605 56.836 56.287 -0.094 0.000 0.941 169 K CB -0.256 32.203 32.500 -0.068 0.000 1.052 169 K HN 0.119 nan 8.250 nan 0.000 0.507 170 D N 1.349 121.675 120.400 -0.125 0.000 2.137 170 D HA 0.015 4.656 4.640 0.002 0.000 0.202 170 D C 0.086 176.273 176.300 -0.188 0.000 0.970 170 D CA 1.190 55.110 54.000 -0.133 0.000 0.837 170 D CB 0.280 41.007 40.800 -0.121 0.000 0.981 170 D HN 0.223 nan 8.370 nan 0.000 0.475 171 S N -1.363 114.193 115.700 -0.240 0.000 3.228 171 S HA -0.160 4.311 4.470 0.002 0.000 0.282 171 S C 0.552 174.959 174.600 -0.322 0.000 1.286 171 S CA 0.967 58.978 58.200 -0.315 0.000 1.066 171 S CB -2.026 60.966 63.200 -0.347 0.000 1.277 171 S HN 0.609 nan 8.310 nan 0.000 0.661 172 T N -1.123 113.258 114.554 -0.288 0.000 2.936 172 T HA 0.776 5.127 4.350 0.002 0.000 0.282 172 T C -0.376 174.022 174.700 -0.504 0.000 1.003 172 T CA -0.561 61.401 62.100 -0.230 0.000 1.005 172 T CB 1.219 70.013 68.868 -0.124 0.000 1.097 172 T HN 0.178 nan 8.240 nan 0.000 0.532 173 Y N -0.804 119.251 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.398 175.833 175.900 -0.775 0.000 1.038 173 Y CA -0.924 56.844 58.100 -0.553 0.000 1.100 173 Y CB 2.671 40.744 38.460 -0.644 0.000 1.281 173 Y HN 0.757 nan 8.280 nan 0.000 0.488 174 S N 1.722 117.311 115.700 -0.184 0.000 2.548 174 S HA 0.694 5.165 4.470 0.002 0.000 0.286 174 S C -1.762 172.994 174.600 0.259 0.000 1.098 174 S CA -0.754 57.484 58.200 0.064 0.000 0.930 174 S CB 1.730 64.982 63.200 0.087 0.000 1.070 174 S HN 0.567 nan 8.310 nan 0.000 0.480 175 L N 1.910 123.399 121.223 0.443 0.000 2.408 175 L HA 0.784 5.125 4.340 0.002 0.000 0.268 175 L C -0.838 176.184 176.870 0.253 0.000 0.986 175 L CA -0.161 54.885 54.840 0.343 0.000 0.820 175 L CB 2.022 44.323 42.059 0.403 0.000 1.303 175 L HN 0.657 nan 8.230 nan 0.000 0.411 176 S N 2.598 118.422 115.700 0.206 0.000 2.478 176 S HA 0.648 5.119 4.470 0.002 0.000 0.312 176 S C -0.985 173.741 174.600 0.209 0.000 1.094 176 S CA -0.388 57.934 58.200 0.204 0.000 1.081 176 S CB 1.492 64.792 63.200 0.167 0.000 1.007 176 S HN 0.679 nan 8.310 nan 0.000 0.475 177 S N 3.478 119.339 115.700 0.269 0.000 2.561 177 S HA 0.642 5.113 4.470 0.002 0.000 0.303 177 S C -0.898 173.983 174.600 0.469 0.000 1.110 177 S CA -0.429 57.979 58.200 0.346 0.000 1.034 177 S CB 1.204 64.624 63.200 0.366 0.000 1.010 177 S HN 0.706 nan 8.310 nan 0.000 0.482 178 T N 5.275 120.012 114.554 0.304 0.000 2.758 178 T HA 0.441 4.792 4.350 0.002 0.000 0.285 178 T C -0.639 174.023 174.700 -0.064 0.000 0.981 178 T CA -0.363 61.828 62.100 0.151 0.000 0.965 178 T CB 0.896 69.806 68.868 0.070 0.000 0.927 178 T HN 0.587 nan 8.240 nan 0.000 0.448 179 L N 4.209 125.170 121.223 -0.437 0.000 2.275 179 L HA 0.571 4.912 4.340 0.002 0.000 0.288 179 L C -0.250 176.402 176.870 -0.363 0.000 1.046 179 L CA 0.201 54.612 54.840 -0.714 0.000 0.805 179 L CB 1.040 42.154 42.059 -1.575 0.000 1.193 179 L HN 0.566 nan 8.230 nan 0.000 0.426 180 T N 6.494 120.918 114.554 -0.217 0.000 2.792 180 T HA 0.675 5.026 4.350 0.002 0.000 0.280 180 T C -0.461 174.191 174.700 -0.079 0.000 0.990 180 T CA -0.369 61.652 62.100 -0.132 0.000 0.960 180 T CB 0.908 69.726 68.868 -0.082 0.000 0.939 180 T HN 0.444 nan 8.240 nan 0.000 0.439 181 L N 1.782 122.974 121.223 -0.052 0.000 2.376 181 L HA 0.619 4.960 4.340 0.002 0.000 0.258 181 L C 0.548 177.434 176.870 0.027 0.000 1.013 181 L CA -1.279 53.577 54.840 0.026 0.000 0.822 181 L CB 2.272 44.409 42.059 0.130 0.000 1.388 181 L HN 0.699 nan 8.230 nan 0.000 0.413 182 S N -0.466 115.269 115.700 0.059 0.000 2.593 182 S HA 0.106 4.577 4.470 0.002 0.000 0.269 182 S C 0.823 175.478 174.600 0.091 0.000 1.334 182 S CA -0.419 57.811 58.200 0.051 0.000 1.015 182 S CB 1.298 64.529 63.200 0.052 0.000 0.912 182 S HN 0.783 nan 8.310 nan 0.000 0.541 183 K N 1.191 121.634 120.400 0.071 0.000 2.063 183 K HA -0.175 4.147 4.320 0.002 0.000 0.208 183 K C 2.197 178.894 176.600 0.161 0.000 1.048 183 K CA 1.415 57.773 56.287 0.118 0.000 0.928 183 K CB -0.917 31.627 32.500 0.073 0.000 0.713 183 K HN 0.779 nan 8.250 nan 0.000 0.442 184 A N 1.585 124.466 122.820 0.101 0.000 1.883 184 A HA -0.224 4.097 4.320 0.002 0.000 0.217 184 A C 1.807 179.442 177.584 0.085 0.000 1.186 184 A CA 2.159 54.241 52.037 0.075 0.000 0.624 184 A CB -0.701 18.328 19.000 0.047 0.000 0.822 184 A HN 0.424 nan 8.150 nan 0.000 0.444 185 D N -2.078 118.397 120.400 0.126 0.000 2.117 185 D HA -0.116 4.525 4.640 0.002 0.000 0.198 185 D C 1.693 178.160 176.300 0.278 0.000 0.982 185 D CA 1.290 55.389 54.000 0.166 0.000 0.828 185 D CB -0.421 40.498 40.800 0.199 0.000 0.967 185 D HN 0.527 nan 8.370 nan 0.000 0.464 186 Y N 2.295 122.703 120.300 0.180 0.000 2.114 186 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 186 Y C 1.936 177.973 175.900 0.229 0.000 1.165 186 Y CA 1.610 59.853 58.100 0.238 0.000 1.148 186 Y CB -0.130 38.371 38.460 0.069 0.000 0.972 186 Y HN -0.069 nan 8.280 nan 0.000 0.504 187 E N 0.346 120.569 120.200 0.039 0.000 2.265 187 E HA -0.175 4.176 4.350 0.002 0.000 0.196 187 E C 1.575 178.105 176.600 -0.116 0.000 0.996 187 E CA 1.151 57.505 56.400 -0.077 0.000 0.832 187 E CB -0.259 29.445 29.700 0.006 0.000 0.756 187 E HN 0.584 nan 8.360 nan 0.000 0.491 188 K N 0.274 120.572 120.400 -0.170 0.000 2.505 188 K HA 0.061 4.382 4.320 0.002 0.000 0.192 188 K C 0.037 176.278 176.600 -0.598 0.000 1.025 188 K CA 0.234 56.302 56.287 -0.365 0.000 1.086 188 K CB 0.157 32.395 32.500 -0.437 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.142 117.906 119.070 -0.037 0.000 2.949 189 H HA 0.168 4.726 4.556 0.002 0.000 0.356 189 H C 0.536 175.838 175.328 -0.044 0.000 1.212 189 H CA -0.945 55.054 56.048 -0.081 0.000 1.136 189 H CB 1.611 31.254 29.762 -0.199 0.000 1.869 189 H HN -0.153 nan 8.280 nan 0.000 0.556 190 K N -0.375 120.057 120.400 0.054 0.000 2.410 190 K HA 0.273 4.594 4.320 0.002 0.000 0.204 190 K C -0.527 176.088 176.600 0.025 0.000 1.268 190 K CA 0.137 56.458 56.287 0.057 0.000 0.896 190 K CB 0.532 33.047 32.500 0.025 0.000 1.401 190 K HN 0.153 nan 8.250 nan 0.000 0.479 191 V N 3.346 123.182 119.914 -0.130 0.000 2.353 191 V HA 0.243 4.364 4.120 0.002 0.000 0.264 191 V C -1.216 174.641 176.094 -0.395 0.000 1.049 191 V CA -0.532 61.658 62.300 -0.183 0.000 0.896 191 V CB -0.494 31.253 31.823 -0.128 0.000 1.025 191 V HN 0.123 nan 8.190 nan 0.000 0.475 192 Y N 3.226 123.271 120.300 -0.426 0.000 2.353 192 Y HA 0.512 5.063 4.550 0.002 0.000 0.340 192 Y C 0.666 176.426 175.900 -0.234 0.000 0.972 192 Y CA -0.577 57.303 58.100 -0.367 0.000 1.157 192 Y CB 1.106 39.181 38.460 -0.642 0.000 1.157 192 Y HN 0.645 nan 8.280 nan 0.000 0.495 193 E N 2.028 122.259 120.200 0.052 0.000 2.238 193 E HA 0.480 4.831 4.350 0.002 0.000 0.267 193 E C -1.359 175.238 176.600 -0.005 0.000 0.887 193 E CA -0.998 55.418 56.400 0.026 0.000 0.769 193 E CB 2.347 32.021 29.700 -0.044 0.000 1.187 193 E HN 0.524 nan 8.360 nan 0.000 0.416 194 c N 3.036 121.515 118.600 -0.201 0.000 2.291 194 c HA 0.292 4.863 4.570 0.002 0.000 0.322 194 c C -0.166 173.719 174.090 -0.342 0.000 1.205 194 c CA -0.359 55.638 56.329 -0.555 0.000 1.495 194 c CB -0.435 41.657 42.510 -0.698 0.000 2.127 194 c HN 0.800 nan 8.230 nan 0.000 0.452 195 E N 4.183 124.201 120.200 -0.302 0.000 2.174 195 E HA 0.573 4.924 4.350 0.002 0.000 0.282 195 E C -1.192 175.283 176.600 -0.209 0.000 0.992 195 E CA -0.268 56.012 56.400 -0.200 0.000 0.803 195 E CB 1.382 31.000 29.700 -0.137 0.000 1.090 195 E HN 0.638 nan 8.360 nan 0.000 0.396 196 V N 4.011 123.820 119.914 -0.174 0.000 2.487 196 V HA 0.307 4.429 4.120 0.002 0.000 0.298 196 V C -0.275 175.748 176.094 -0.117 0.000 1.028 196 V CA -0.670 61.530 62.300 -0.166 0.000 0.860 196 V CB 2.013 33.723 31.823 -0.190 0.000 0.991 196 V HN 0.712 nan 8.190 nan 0.000 0.427 197 T N 4.822 119.315 114.554 -0.102 0.000 2.797 197 T HA 0.611 4.962 4.350 0.002 0.000 0.279 197 T C -0.849 173.831 174.700 -0.034 0.000 0.991 197 T CA -0.323 61.738 62.100 -0.066 0.000 0.979 197 T CB 0.714 69.541 68.868 -0.069 0.000 0.943 197 T HN 0.785 nan 8.240 nan 0.000 0.444 198 H N 1.494 120.489 119.070 -0.125 0.000 3.064 198 H HA 0.204 4.761 4.556 0.002 0.000 0.352 198 H C 0.467 175.756 175.328 -0.065 0.000 1.260 198 H CA -0.459 55.514 56.048 -0.125 0.000 1.160 198 H CB 1.953 31.603 29.762 -0.186 0.000 1.879 198 H HN 0.670 nan 8.280 nan 0.000 0.544 199 Q N 2.143 121.594 119.800 -0.582 0.000 2.135 199 Q HA -0.075 4.266 4.340 0.002 0.000 0.204 199 Q C 1.363 177.389 176.000 0.043 0.000 0.981 199 Q CA 2.006 57.666 55.803 -0.239 0.000 0.856 199 Q CB -0.253 28.308 28.738 -0.295 0.000 0.902 199 Q HN 0.795 nan 8.270 nan 0.000 0.425 200 G N -0.027 108.995 108.800 0.371 0.000 2.848 200 G HA2 0.104 4.066 3.960 0.002 0.000 0.208 200 G HA3 0.104 4.066 3.960 0.002 0.000 0.208 200 G C 0.188 175.182 174.900 0.156 0.000 1.152 200 G CA -0.175 45.094 45.100 0.281 0.000 0.789 200 G HN 0.167 nan 8.290 nan 0.000 0.531 201 L N 0.647 121.950 121.223 0.133 0.000 2.287 201 L HA 0.268 4.609 4.340 0.002 0.000 0.287 201 L C 1.473 178.357 176.870 0.023 0.000 1.022 201 L CA -0.624 54.245 54.840 0.049 0.000 0.814 201 L CB 1.875 43.948 42.059 0.023 0.000 1.217 201 L HN -0.016 nan 8.230 nan 0.000 0.420 202 S N 1.203 116.910 115.700 0.011 0.000 2.372 202 S HA -0.138 4.333 4.470 0.002 0.000 0.227 202 S C 0.740 175.335 174.600 -0.008 0.000 1.044 202 S CA 1.768 59.969 58.200 0.002 0.000 1.050 202 S CB -0.006 63.193 63.200 -0.002 0.000 0.901 202 S HN 0.858 nan 8.310 nan 0.000 0.447 203 S N -0.578 115.114 115.700 -0.014 0.000 2.607 203 S HA 0.629 5.100 4.470 0.002 0.000 0.273 203 S C -3.418 171.163 174.600 -0.032 0.000 1.148 203 S CA -1.775 56.411 58.200 -0.023 0.000 0.833 203 S CB 1.180 64.365 63.200 -0.024 0.000 1.130 203 S HN -0.114 nan 8.310 nan 0.000 0.470 204 P HA 0.247 nan 4.420 nan 0.000 0.265 204 P C -1.008 176.254 177.300 -0.064 0.000 1.187 204 P CA -0.252 62.815 63.100 -0.055 0.000 0.766 204 P CB 0.340 32.005 31.700 -0.059 0.000 0.820 205 V N 3.670 123.535 119.914 -0.082 0.000 2.532 205 V HA 0.404 4.525 4.120 0.002 0.000 0.295 205 V C 0.271 176.301 176.094 -0.107 0.000 1.041 205 V CA 0.006 62.251 62.300 -0.092 0.000 0.926 205 V CB 1.942 33.698 31.823 -0.111 0.000 0.992 205 V HN 0.525 nan 8.190 nan 0.000 0.457 206 T N 5.116 119.612 114.554 -0.097 0.000 2.841 206 T HA 0.509 4.860 4.350 0.002 0.000 0.285 206 T C -0.748 173.897 174.700 -0.091 0.000 0.991 206 T CA -0.840 61.199 62.100 -0.101 0.000 0.966 206 T CB 1.195 70.014 68.868 -0.080 0.000 0.962 206 T HN 0.413 nan 8.240 nan 0.000 0.438 207 K N 2.493 122.833 120.400 -0.099 0.000 2.292 207 K HA 0.810 5.131 4.320 0.002 0.000 0.257 207 K C -0.314 176.288 176.600 0.004 0.000 0.940 207 K CA -0.765 55.485 56.287 -0.061 0.000 0.811 207 K CB 1.865 34.308 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.909 116.648 115.700 0.064 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.993 173.750 174.600 0.238 0.000 1.168 208 S CA -0.983 57.281 58.200 0.106 0.000 0.817 208 S CB 1.177 64.378 63.200 0.001 0.000 1.146 208 S HN 0.509 nan 8.310 nan 0.000 0.475 209 F N -1.077 118.959 119.950 0.143 0.000 2.686 209 F HA 0.722 5.249 4.527 0.002 0.000 0.311 209 F C -1.497 174.409 175.800 0.175 0.000 1.128 209 F CA -1.154 56.928 58.000 0.136 0.000 0.946 209 F CB 0.937 40.020 39.000 0.139 0.000 1.336 209 F HN 0.637 nan 8.300 nan 0.000 0.457 210 N N 1.456 120.350 118.700 0.323 0.000 2.419 210 N HA 0.332 5.073 4.740 0.002 0.000 0.277 210 N C -1.042 174.687 175.510 0.365 0.000 1.006 210 N CA -1.064 52.114 53.050 0.214 0.000 0.923 210 N CB 1.628 40.197 38.487 0.138 0.000 1.140 210 N HN 0.622 nan 8.380 nan 0.000 0.488 211 R N 1.759 122.453 120.500 0.324 0.000 2.640 211 R HA 0.044 4.385 4.340 0.002 0.000 0.270 211 R C 1.004 177.402 176.300 0.164 0.000 1.024 211 R CA 1.173 57.445 56.100 0.287 0.000 1.085 211 R CB 0.008 30.315 30.300 0.011 0.000 0.963 211 R HN 0.863 nan 8.270 nan 0.000 0.426 212 G N 2.539 111.432 108.800 0.154 0.000 2.270 212 G HA2 -0.386 3.575 3.960 0.002 0.000 0.268 212 G HA3 -0.386 3.575 3.960 0.002 0.000 0.268 212 G C 0.115 175.070 174.900 0.091 0.000 0.982 212 G CA 0.717 45.876 45.100 0.098 0.000 0.628 212 G HN 0.738 nan 8.290 nan 0.000 0.544 213 E N 0.444 120.714 120.200 0.117 0.000 2.415 213 E HA 0.406 4.757 4.350 0.002 0.000 0.260 213 E C 0.515 177.163 176.600 0.079 0.000 1.016 213 E CA 0.055 56.512 56.400 0.094 0.000 0.924 213 E CB 0.012 29.781 29.700 0.115 0.000 0.961 213 E HN 0.385 nan 8.360 nan 0.000 0.459 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.045 59.018 0.045 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568