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 1y3f_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.817 120.585 119.800 -0.054 0.000 2.260 2 Q HA 0.718 5.058 4.340 0.000 0.000 0.242 2 Q C -0.577 175.383 176.000 -0.066 0.000 0.932 2 Q CA -0.216 55.543 55.803 -0.073 0.000 0.891 2 Q CB 0.959 29.665 28.738 -0.053 0.000 1.222 2 Q HN 0.756 nan 8.270 nan 0.000 0.453 3 S N 1.451 117.100 115.700 -0.086 0.000 2.513 3 S HA 0.469 4.939 4.470 0.000 0.000 0.299 3 S C -1.111 173.466 174.600 -0.037 0.000 1.087 3 S CA -0.796 57.370 58.200 -0.056 0.000 1.012 3 S CB 1.888 65.046 63.200 -0.070 0.000 1.044 3 S HN 0.494 nan 8.310 nan 0.000 0.485 4 V N 4.074 123.985 119.914 -0.004 0.000 2.348 4 V HA 0.305 4.425 4.120 0.000 0.000 0.270 4 V C -2.221 173.889 176.094 0.026 0.000 1.037 4 V CA -1.858 60.449 62.300 0.013 0.000 0.872 4 V CB 0.450 32.293 31.823 0.034 0.000 1.002 4 V HN 0.664 nan 8.190 nan 0.000 0.464 5 P HA -0.005 nan 4.420 nan 0.000 0.267 5 P C 0.530 177.849 177.300 0.031 0.000 1.200 5 P CA -0.015 63.101 63.100 0.026 0.000 0.772 5 P CB 0.274 31.960 31.700 -0.022 0.000 0.855 6 Y N 1.038 121.376 120.300 0.063 0.000 2.256 6 Y HA -0.105 4.446 4.550 0.000 0.000 0.288 6 Y C 2.092 178.029 175.900 0.063 0.000 1.155 6 Y CA 1.664 59.795 58.100 0.052 0.000 1.203 6 Y CB -1.535 36.950 38.460 0.041 0.000 0.980 6 Y HN 0.360 nan 8.280 nan 0.000 0.530 7 G N 0.718 109.048 108.800 -0.782 0.000 2.422 7 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 7 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 7 G C 1.584 176.442 174.900 -0.070 0.000 1.140 7 G CA 1.189 45.941 45.100 -0.580 0.000 0.775 7 G HN 0.402 nan 8.290 nan 0.000 0.545 8 V N 1.154 121.082 119.914 0.023 0.000 2.343 8 V HA -0.178 3.942 4.120 0.000 0.000 0.247 8 V C 3.092 179.195 176.094 0.015 0.000 1.051 8 V CA 2.207 64.542 62.300 0.058 0.000 1.036 8 V CB -0.505 31.337 31.823 0.032 0.000 0.654 8 V HN 0.355 nan 8.190 nan 0.000 0.451 9 S N -0.725 114.986 115.700 0.018 0.000 2.368 9 S HA -0.294 4.176 4.470 0.000 0.000 0.225 9 S C 1.999 176.612 174.600 0.022 0.000 1.030 9 S CA 1.816 60.028 58.200 0.020 0.000 0.999 9 S CB -0.334 62.898 63.200 0.053 0.000 0.844 9 S HN 0.693 nan 8.310 nan 0.000 0.459 10 Q N 0.952 120.777 119.800 0.041 0.000 2.170 10 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 10 Q C 1.909 177.916 176.000 0.010 0.000 0.976 10 Q CA 1.336 57.169 55.803 0.050 0.000 0.858 10 Q CB -0.276 28.519 28.738 0.096 0.000 0.907 10 Q HN 0.802 nan 8.270 nan 0.000 0.433 11 I N -2.763 117.805 120.570 -0.004 0.000 3.684 11 I HA 0.103 4.273 4.170 0.000 0.000 0.304 11 I C -0.289 175.813 176.117 -0.025 0.000 1.278 11 I CA 0.192 61.489 61.300 -0.005 0.000 1.272 11 I CB 0.039 38.052 38.000 0.022 0.000 1.029 11 I HN 0.045 nan 8.210 nan 0.000 0.458 12 K N 0.273 120.650 120.400 -0.038 0.000 3.192 12 K HA -0.221 4.099 4.320 0.000 0.000 0.278 12 K C 1.204 177.735 176.600 -0.115 0.000 1.164 12 K CA 0.459 56.706 56.287 -0.068 0.000 0.816 12 K CB -2.004 30.454 32.500 -0.070 0.000 1.256 12 K HN 0.621 nan 8.250 nan 0.000 0.497 13 A N 0.433 123.165 122.820 -0.147 0.000 1.933 13 A HA -0.077 4.243 4.320 0.000 0.000 0.218 13 A C -0.575 176.652 177.584 -0.594 0.000 1.175 13 A CA 1.335 53.186 52.037 -0.310 0.000 0.628 13 A CB -0.658 18.182 19.000 -0.266 0.000 0.814 13 A HN 0.270 nan 8.150 nan 0.000 0.444 14 P HA -0.140 nan 4.420 nan 0.000 0.219 14 P C 1.656 178.860 177.300 -0.159 0.000 1.146 14 P CA 1.711 64.645 63.100 -0.278 0.000 0.808 14 P CB -0.039 31.613 31.700 -0.081 0.000 0.779 15 A N -0.665 122.076 122.820 -0.131 0.000 1.933 15 A HA -0.157 4.163 4.320 0.000 0.000 0.218 15 A C 2.088 179.652 177.584 -0.034 0.000 1.175 15 A CA 1.267 53.267 52.037 -0.061 0.000 0.628 15 A CB -1.475 17.494 19.000 -0.053 0.000 0.814 15 A HN 0.071 nan 8.150 nan 0.000 0.444 16 L N -0.617 120.567 121.223 -0.065 0.000 2.056 16 L HA -0.177 4.163 4.340 0.000 0.000 0.207 16 L C 2.368 179.316 176.870 0.130 0.000 1.078 16 L CA 2.188 57.054 54.840 0.043 0.000 0.749 16 L CB -1.810 40.274 42.059 0.041 0.000 0.901 16 L HN 0.609 nan 8.230 nan 0.000 0.433 17 H N -0.592 118.490 119.070 0.020 0.000 2.352 17 H HA -0.145 4.411 4.556 0.000 0.000 0.299 17 H C 2.411 177.717 175.328 -0.037 0.000 1.097 17 H CA 1.420 57.461 56.048 -0.011 0.000 1.311 17 H CB 0.148 29.902 29.762 -0.014 0.000 1.377 17 H HN 0.424 nan 8.280 nan 0.000 0.504 18 S N 0.796 116.552 115.700 0.093 0.000 2.428 18 S HA -0.154 4.316 4.470 0.000 0.000 0.230 18 S C 1.842 176.438 174.600 -0.007 0.000 1.014 18 S CA 0.809 59.026 58.200 0.029 0.000 0.957 18 S CB -0.083 63.128 63.200 0.018 0.000 0.784 18 S HN 0.464 nan 8.310 nan 0.000 0.499 19 Q N 0.757 120.561 119.800 0.007 0.000 2.436 19 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 19 Q C 1.339 177.199 176.000 -0.235 0.000 0.965 19 Q CA 0.491 56.280 55.803 -0.022 0.000 0.910 19 Q CB -0.194 28.619 28.738 0.126 0.000 0.980 19 Q HN 0.845 nan 8.270 nan 0.000 0.491 20 G N -0.371 108.283 108.800 -0.243 0.000 2.148 20 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 20 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 20 G C -0.684 173.876 174.900 -0.567 0.000 0.993 20 G CA -0.516 44.337 45.100 -0.411 0.000 0.661 20 G HN 0.227 nan 8.290 nan 0.000 0.518 21 Y N 0.866 121.167 120.300 0.002 0.000 2.328 21 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 21 Y C 1.177 177.115 175.900 0.063 0.000 0.966 21 Y CA -0.181 57.916 58.100 -0.006 0.000 1.136 21 Y CB 2.199 40.629 38.460 -0.049 0.000 1.170 21 Y HN 0.268 nan 8.280 nan 0.000 0.470 22 T N -1.941 112.706 114.554 0.154 0.000 3.332 22 T HA 0.398 4.748 4.350 0.000 0.000 0.304 22 T C 1.069 175.807 174.700 0.063 0.000 0.971 22 T CA 0.019 62.164 62.100 0.075 0.000 0.954 22 T CB 0.012 68.828 68.868 -0.086 0.000 1.175 22 T HN 1.039 nan 8.240 nan 0.000 0.519 23 G N 1.344 110.199 108.800 0.091 0.000 2.141 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 23 G C 0.166 175.097 174.900 0.051 0.000 0.982 23 G CA 0.030 45.169 45.100 0.065 0.000 0.662 23 G HN 0.883 nan 8.290 nan 0.000 0.527 24 S N 0.668 116.398 115.700 0.049 0.000 2.546 24 S HA 0.354 4.824 4.470 0.000 0.000 0.290 24 S C 1.540 176.167 174.600 0.044 0.000 1.290 24 S CA 1.008 59.230 58.200 0.035 0.000 1.069 24 S CB 0.044 63.260 63.200 0.026 0.000 0.846 24 S HN 0.838 nan 8.310 nan 0.000 0.495 25 N N 0.780 119.507 118.700 0.045 0.000 2.909 25 N HA -0.153 4.587 4.740 0.000 0.000 0.242 25 N C -0.611 174.938 175.510 0.065 0.000 0.975 25 N CA 0.958 54.039 53.050 0.053 0.000 0.921 25 N CB -1.596 36.914 38.487 0.039 0.000 1.112 25 N HN 0.358 nan 8.380 nan 0.000 0.581 26 V N 1.553 121.509 119.914 0.071 0.000 2.465 26 V HA 0.211 4.331 4.120 0.000 0.000 0.279 26 V C 0.735 176.904 176.094 0.124 0.000 1.045 26 V CA -0.383 61.964 62.300 0.079 0.000 0.938 26 V CB 1.813 33.676 31.823 0.066 0.000 0.986 26 V HN -0.018 nan 8.190 nan 0.000 0.467 27 K N 3.812 124.289 120.400 0.128 0.000 2.253 27 K HA 0.600 4.920 4.320 0.000 0.000 0.277 27 K C -1.147 175.559 176.600 0.177 0.000 1.053 27 K CA -0.429 55.982 56.287 0.207 0.000 0.892 27 K CB 1.726 34.255 32.500 0.049 0.000 1.102 27 K HN 0.457 nan 8.250 nan 0.000 0.469 28 V N 2.578 122.660 119.914 0.280 0.000 2.378 28 V HA 0.359 4.479 4.120 0.000 0.000 0.288 28 V C -0.223 176.050 176.094 0.298 0.000 1.016 28 V CA -1.029 61.399 62.300 0.213 0.000 0.840 28 V CB 1.430 33.340 31.823 0.145 0.000 0.994 28 V HN 0.851 nan 8.190 nan 0.000 0.431 29 A N 4.858 127.817 122.820 0.232 0.000 2.276 29 A HA 0.678 4.998 4.320 0.000 0.000 0.300 29 A C -0.273 177.410 177.584 0.165 0.000 1.235 29 A CA -0.356 51.833 52.037 0.254 0.000 0.867 29 A CB 0.754 19.900 19.000 0.244 0.000 1.137 29 A HN 0.692 nan 8.150 nan 0.000 0.527 30 V N 5.430 125.428 119.914 0.140 0.000 2.320 30 V HA 0.163 4.283 4.120 0.000 0.000 0.265 30 V C 0.064 176.203 176.094 0.076 0.000 1.048 30 V CA 0.068 62.422 62.300 0.091 0.000 0.865 30 V CB 0.248 32.110 31.823 0.064 0.000 1.043 30 V HN 0.716 nan 8.190 nan 0.000 0.474 31 I N 5.376 125.995 120.570 0.081 0.000 2.291 31 I HA 0.429 4.599 4.170 0.000 0.000 0.292 31 I C 0.184 176.345 176.117 0.072 0.000 1.064 31 I CA 0.513 61.852 61.300 0.065 0.000 1.269 31 I CB 0.480 38.527 38.000 0.077 0.000 1.418 31 I HN 0.670 nan 8.210 nan 0.000 0.485 32 D N 2.592 123.028 120.400 0.061 0.000 3.734 32 D HA 0.057 4.697 4.640 0.000 0.000 0.350 32 D C 0.239 176.580 176.300 0.069 0.000 1.511 32 D CA -0.127 53.931 54.000 0.098 0.000 0.956 32 D CB 1.200 42.088 40.800 0.147 0.000 1.470 32 D HN 0.297 nan 8.370 nan 0.000 0.598 33 S N 0.031 115.791 115.700 0.099 0.000 2.660 33 S HA 0.521 4.992 4.470 0.000 0.000 0.227 33 S C 0.863 175.475 174.600 0.019 0.000 0.948 33 S CA 0.936 59.172 58.200 0.061 0.000 0.948 33 S CB -0.049 63.207 63.200 0.093 0.000 0.779 33 S HN 0.969 nan 8.310 nan 0.000 0.487 34 G N 0.609 109.406 108.800 -0.006 0.000 2.592 34 G HA2 0.030 3.990 3.960 0.000 0.000 0.684 34 G HA3 0.030 3.990 3.960 0.000 0.000 0.684 34 G C -1.180 173.722 174.900 0.005 0.000 1.291 34 G CA -0.625 44.450 45.100 -0.042 0.000 0.891 34 G HN 0.576 nan 8.290 nan 0.000 0.544 35 I N 0.148 120.732 120.570 0.023 0.000 2.571 35 I HA 0.271 4.441 4.170 0.000 0.000 0.289 35 I C -0.919 175.248 176.117 0.083 0.000 1.115 35 I CA -0.801 60.528 61.300 0.047 0.000 1.045 35 I CB 2.156 40.188 38.000 0.054 0.000 1.238 35 I HN 0.560 nan 8.210 nan 0.000 0.424 36 D N 4.041 124.473 120.400 0.054 0.000 2.357 36 D HA 0.023 4.663 4.640 0.000 0.000 0.265 36 D C 1.265 177.606 176.300 0.068 0.000 1.334 36 D CA 0.192 54.232 54.000 0.066 0.000 0.984 36 D CB 0.884 41.717 40.800 0.055 0.000 1.077 36 D HN 0.577 nan 8.370 nan 0.000 0.514 37 S N 1.436 117.181 115.700 0.075 0.000 2.515 37 S HA -0.091 4.379 4.470 0.000 0.000 0.231 37 S C 1.722 176.311 174.600 -0.018 0.000 0.987 37 S CA 0.126 58.326 58.200 -0.000 0.000 0.936 37 S CB 0.097 63.228 63.200 -0.115 0.000 0.766 37 S HN 0.251 nan 8.310 nan 0.000 0.528 38 S N 0.753 116.455 115.700 0.003 0.000 2.561 38 S HA 0.056 4.526 4.470 0.000 0.000 0.225 38 S C 0.599 175.190 174.600 -0.015 0.000 0.977 38 S CA -0.162 58.026 58.200 -0.020 0.000 0.926 38 S CB -0.460 62.723 63.200 -0.029 0.000 0.769 38 S HN 0.670 nan 8.310 nan 0.000 0.533 39 H N 3.271 122.299 119.070 -0.070 0.000 2.929 39 H HA 0.086 4.642 4.556 0.000 0.000 0.317 39 H C -1.813 173.475 175.328 -0.067 0.000 1.031 39 H CA -1.373 54.621 56.048 -0.089 0.000 1.466 39 H CB 1.288 30.979 29.762 -0.119 0.000 1.482 39 H HN 0.068 nan 8.280 nan 0.000 0.561 40 P HA -0.069 nan 4.420 nan 0.000 0.230 40 P C 0.483 177.892 177.300 0.180 0.000 1.158 40 P CA 0.754 63.899 63.100 0.075 0.000 0.769 40 P CB 0.519 32.221 31.700 0.003 0.000 0.807 41 D N -0.605 120.043 120.400 0.413 0.000 2.388 41 D HA 0.229 4.869 4.640 0.000 0.000 0.221 41 D C 0.024 176.334 176.300 0.017 0.000 1.133 41 D CA 0.035 54.151 54.000 0.193 0.000 0.831 41 D CB -0.169 40.797 40.800 0.277 0.000 0.962 41 D HN 0.116 nan 8.370 nan 0.000 0.502 42 L N 0.316 121.550 121.223 0.018 0.000 2.388 42 L HA 0.481 4.821 4.340 0.000 0.000 0.264 42 L C -0.325 176.520 176.870 -0.042 0.000 0.998 42 L CA -0.973 53.834 54.840 -0.055 0.000 0.817 42 L CB 2.662 44.665 42.059 -0.092 0.000 1.338 42 L HN -0.324 nan 8.230 nan 0.000 0.414 43 K N 2.098 122.457 120.400 -0.068 0.000 2.535 43 K HA 0.549 4.869 4.320 0.000 0.000 0.253 43 K C -1.560 174.968 176.600 -0.120 0.000 0.953 43 K CA -0.499 55.736 56.287 -0.088 0.000 0.863 43 K CB 1.784 34.236 32.500 -0.080 0.000 1.111 43 K HN 0.349 nan 8.250 nan 0.000 0.431 44 V N 4.014 123.840 119.914 -0.147 0.000 2.383 44 V HA 0.244 4.364 4.120 0.000 0.000 0.275 44 V C 0.958 176.889 176.094 -0.272 0.000 1.036 44 V CA -0.164 62.028 62.300 -0.181 0.000 0.889 44 V CB 1.074 32.826 31.823 -0.118 0.000 0.985 44 V HN 0.987 nan 8.190 nan 0.000 0.459 45 A N 3.746 126.330 122.820 -0.392 0.000 2.081 45 A HA 0.640 4.960 4.320 0.000 0.000 0.214 45 A C 1.088 178.472 177.584 -0.334 0.000 1.158 45 A CA 1.025 52.809 52.037 -0.422 0.000 0.724 45 A CB -0.017 18.633 19.000 -0.583 0.000 0.826 45 A HN 1.246 nan 8.150 nan 0.000 0.463 46 G N -3.746 104.876 108.800 -0.296 0.000 2.325 46 G HA2 0.599 4.560 3.960 0.000 0.000 0.295 46 G HA3 0.599 4.560 3.960 0.000 0.000 0.295 46 G C -0.308 174.898 174.900 0.510 0.000 1.274 46 G CA 0.083 45.336 45.100 0.256 0.000 0.857 46 G HN 1.641 nan 8.290 nan 0.000 0.499 47 G N -1.994 107.105 108.800 0.498 0.000 2.356 47 G HA2 0.733 4.694 3.960 0.000 0.000 0.288 47 G HA3 0.733 4.694 3.960 0.000 0.000 0.288 47 G C -0.964 173.635 174.900 -0.503 0.000 1.302 47 G CA 0.972 46.005 45.100 -0.113 0.000 0.887 47 G HN 2.519 nan 8.290 nan 0.000 0.521 48 A N -1.192 121.118 122.820 -0.849 0.000 2.594 48 A HA 0.912 5.232 4.320 0.000 0.000 0.296 48 A C -0.531 176.690 177.584 -0.606 0.000 1.061 48 A CA 0.573 52.160 52.037 -0.750 0.000 0.689 48 A CB 1.338 19.645 19.000 -1.154 0.000 1.280 48 A HN 2.148 nan 8.150 nan 0.000 0.406 49 S N 1.275 116.714 115.700 -0.435 0.000 2.451 49 S HA 0.579 5.050 4.470 0.000 0.000 0.301 49 S C 0.401 174.822 174.600 -0.298 0.000 1.116 49 S CA -0.599 57.389 58.200 -0.354 0.000 1.093 49 S CB 0.409 63.418 63.200 -0.318 0.000 1.017 49 S HN 0.541 nan 8.310 nan 0.000 0.482 50 M N 4.139 123.571 119.600 -0.279 0.000 2.404 50 M HA 0.259 4.740 4.480 0.000 0.000 0.271 50 M C -0.337 175.628 176.300 -0.559 0.000 1.128 50 M CA 0.143 55.277 55.300 -0.275 0.000 0.982 50 M CB -0.176 32.355 32.600 -0.116 0.000 1.445 50 M HN 0.314 nan 8.290 nan 0.000 0.495 51 V N 2.920 122.485 119.914 -0.581 0.000 2.368 51 V HA 0.143 4.263 4.120 0.000 0.000 0.266 51 V C -1.430 174.268 176.094 -0.660 0.000 1.045 51 V CA -0.886 60.879 62.300 -0.890 0.000 0.899 51 V CB 0.804 32.303 31.823 -0.539 0.000 1.006 51 V HN 0.130 nan 8.190 nan 0.000 0.470 52 P HA -0.168 nan 4.420 nan 0.000 0.216 52 P C 1.617 178.771 177.300 -0.243 0.000 1.153 52 P CA 1.740 64.616 63.100 -0.373 0.000 0.858 52 P CB 0.183 31.722 31.700 -0.268 0.000 0.789 53 S N -2.253 113.309 115.700 -0.231 0.000 2.575 53 S HA 0.083 4.553 4.470 0.000 0.000 0.215 53 S C 0.560 175.084 174.600 -0.127 0.000 0.966 53 S CA -0.021 58.102 58.200 -0.129 0.000 0.911 53 S CB -0.546 62.615 63.200 -0.066 0.000 0.780 53 S HN 0.123 nan 8.310 nan 0.000 0.514 54 E N 1.771 121.862 120.200 -0.181 0.000 2.675 54 E HA 0.175 4.525 4.350 0.000 0.000 0.236 54 E C -0.016 176.477 176.600 -0.178 0.000 1.059 54 E CA -0.127 56.184 56.400 -0.148 0.000 0.775 54 E CB 1.192 30.813 29.700 -0.131 0.000 1.356 54 E HN 0.532 nan 8.360 nan 0.000 0.403 55 T N -1.111 113.352 114.554 -0.151 0.000 3.100 55 T HA -0.002 4.348 4.350 0.000 0.000 0.253 55 T C 0.737 175.329 174.700 -0.180 0.000 1.118 55 T CA -0.133 61.868 62.100 -0.166 0.000 1.058 55 T CB 0.003 68.798 68.868 -0.122 0.000 0.953 55 T HN 0.025 nan 8.240 nan 0.000 0.515 56 N N 2.822 121.423 118.700 -0.165 0.000 2.439 56 N HA 0.282 5.022 4.740 0.000 0.000 0.249 56 N C -1.882 173.443 175.510 -0.309 0.000 1.003 56 N CA -2.571 50.363 53.050 -0.193 0.000 0.942 56 N CB 2.018 40.459 38.487 -0.076 0.000 1.115 56 N HN 0.029 nan 8.380 nan 0.000 0.505 57 P HA 0.011 nan 4.420 nan 0.000 0.233 57 P C 0.328 177.298 177.300 -0.550 0.000 1.167 57 P CA 0.692 63.413 63.100 -0.631 0.000 0.770 57 P CB 0.003 31.183 31.700 -0.866 0.000 0.837 58 F N -0.431 119.479 119.950 -0.066 0.000 2.732 58 F HA 0.286 4.814 4.527 0.000 0.000 0.303 58 F C 1.100 176.876 175.800 -0.039 0.000 1.110 58 F CA -0.383 57.586 58.000 -0.052 0.000 1.355 58 F CB -0.664 38.307 39.000 -0.048 0.000 1.081 58 F HN -0.065 nan 8.300 nan 0.000 0.565 59 Q N 1.362 121.185 119.800 0.038 0.000 2.333 59 Q HA 0.283 4.623 4.340 0.000 0.000 0.268 59 Q C -1.525 174.475 176.000 -0.001 0.000 1.007 59 Q CA -0.438 55.379 55.803 0.025 0.000 0.810 59 Q CB 1.309 30.051 28.738 0.007 0.000 1.264 59 Q HN 0.062 nan 8.270 nan 0.000 0.452 60 D N 2.986 123.398 120.400 0.019 0.000 2.460 60 D HA 0.255 4.895 4.640 0.000 0.000 0.232 60 D C -0.400 175.918 176.300 0.029 0.000 1.079 60 D CA -0.271 53.742 54.000 0.022 0.000 0.864 60 D CB 0.679 41.500 40.800 0.036 0.000 1.048 60 D HN 0.574 nan 8.370 nan 0.000 0.523 61 N N 3.109 121.822 118.700 0.023 0.000 2.398 61 N HA -0.063 4.677 4.740 0.000 0.000 0.188 61 N C 0.831 176.365 175.510 0.041 0.000 1.122 61 N CA 0.038 53.103 53.050 0.025 0.000 0.866 61 N CB 0.339 38.833 38.487 0.012 0.000 0.970 61 N HN 0.515 nan 8.380 nan 0.000 0.462 62 N N 0.628 119.364 118.700 0.059 0.000 2.571 62 N HA -0.098 4.642 4.740 0.000 0.000 0.195 62 N C 0.753 176.338 175.510 0.126 0.000 1.040 62 N CA 1.583 54.682 53.050 0.082 0.000 0.890 62 N CB 0.514 39.052 38.487 0.085 0.000 1.233 62 N HN 0.106 nan 8.380 nan 0.000 0.435 63 S N -1.605 114.177 115.700 0.137 0.000 1.613 63 S HA -0.185 4.285 4.470 0.000 0.000 0.248 63 S C 1.194 175.908 174.600 0.190 0.000 0.964 63 S CA 0.764 59.053 58.200 0.148 0.000 1.207 63 S CB -2.277 61.036 63.200 0.189 0.000 1.440 63 S HN 0.574 nan 8.310 nan 0.000 0.529 64 H N 1.992 121.156 119.070 0.156 0.000 2.293 64 H HA 0.030 4.586 4.556 0.000 0.000 0.300 64 H C 2.258 177.656 175.328 0.117 0.000 1.082 64 H CA 2.529 58.683 56.048 0.178 0.000 1.308 64 H CB -0.931 28.906 29.762 0.126 0.000 1.375 64 H HN 0.662 nan 8.280 nan 0.000 0.495 65 G N -0.631 108.279 108.800 0.182 0.000 2.432 65 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 65 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 65 G C 1.783 176.685 174.900 0.003 0.000 1.135 65 G CA 1.162 46.318 45.100 0.092 0.000 0.767 65 G HN 0.418 nan 8.290 nan 0.000 0.550 66 T N -0.381 114.174 114.554 0.001 0.000 2.777 66 T HA -0.102 4.248 4.350 0.000 0.000 0.266 66 T C 2.030 176.650 174.700 -0.133 0.000 1.040 66 T CA 1.182 63.245 62.100 -0.061 0.000 1.141 66 T CB -0.346 68.495 68.868 -0.045 0.000 0.868 66 T HN 0.387 nan 8.240 nan 0.000 0.444 67 H N 0.729 119.663 119.070 -0.226 0.000 2.321 67 H HA -0.017 4.539 4.556 0.000 0.000 0.300 67 H C 2.280 177.465 175.328 -0.238 0.000 1.087 67 H CA 1.386 57.252 56.048 -0.304 0.000 1.319 67 H CB -0.381 29.092 29.762 -0.482 0.000 1.379 67 H HN 0.143 nan 8.280 nan 0.000 0.501 68 V N 1.399 121.261 119.914 -0.087 0.000 2.287 68 V HA -0.287 3.833 4.120 0.000 0.000 0.248 68 V C 3.059 179.086 176.094 -0.112 0.000 1.053 68 V CA 1.707 63.950 62.300 -0.095 0.000 1.027 68 V CB -1.237 30.518 31.823 -0.114 0.000 0.646 68 V HN 0.574 nan 8.190 nan 0.000 0.447 69 A N 0.436 123.193 122.820 -0.105 0.000 1.908 69 A HA -0.119 4.201 4.320 0.000 0.000 0.218 69 A C 2.407 179.902 177.584 -0.148 0.000 1.181 69 A CA 1.968 53.947 52.037 -0.097 0.000 0.627 69 A CB -1.197 17.758 19.000 -0.075 0.000 0.818 69 A HN 0.553 nan 8.150 nan 0.000 0.445 70 G N -1.504 107.163 108.800 -0.223 0.000 2.443 70 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 70 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 70 G C 1.499 176.257 174.900 -0.236 0.000 1.131 70 G CA 1.563 46.511 45.100 -0.252 0.000 0.775 70 G HN 0.438 nan 8.290 nan 0.000 0.547 71 T N 0.630 115.024 114.554 -0.267 0.000 2.857 71 T HA -0.052 4.298 4.350 0.000 0.000 0.266 71 T C 2.592 177.150 174.700 -0.236 0.000 1.048 71 T CA 1.013 62.934 62.100 -0.298 0.000 1.139 71 T CB -0.093 68.564 68.868 -0.352 0.000 0.874 71 T HN 0.075 nan 8.240 nan 0.000 0.455 72 V N 0.962 120.780 119.914 -0.161 0.000 2.295 72 V HA 0.031 4.151 4.120 0.000 0.000 0.246 72 V C 1.968 178.020 176.094 -0.070 0.000 1.049 72 V CA 1.728 63.973 62.300 -0.091 0.000 1.024 72 V CB -0.504 31.293 31.823 -0.043 0.000 0.648 72 V HN 0.549 nan 8.190 nan 0.000 0.447 73 A N -1.437 121.333 122.820 -0.084 0.000 2.504 73 A HA 0.698 5.018 4.320 0.000 0.000 0.263 73 A C 0.564 178.098 177.584 -0.084 0.000 0.885 73 A CA 0.332 52.330 52.037 -0.066 0.000 1.086 73 A CB -0.245 18.729 19.000 -0.044 0.000 1.203 73 A HN 0.503 nan 8.150 nan 0.000 0.496 74 A N 0.524 123.282 122.820 -0.104 0.000 2.561 74 A HA 0.465 4.785 4.320 0.000 0.000 0.234 74 A C 0.409 177.950 177.584 -0.072 0.000 1.055 74 A CA 0.275 52.253 52.037 -0.098 0.000 0.756 74 A CB -0.194 18.747 19.000 -0.098 0.000 0.986 74 A HN 0.638 nan 8.150 nan 0.000 0.505 75 L N 1.626 122.816 121.223 -0.054 0.000 2.461 75 L HA 0.073 4.413 4.340 0.000 0.000 0.272 75 L C 0.826 177.660 176.870 -0.060 0.000 1.197 75 L CA -0.335 54.472 54.840 -0.054 0.000 0.836 75 L CB 0.222 42.261 42.059 -0.033 0.000 1.105 75 L HN 0.816 nan 8.230 nan 0.000 0.477 76 N N 2.588 121.239 118.700 -0.083 0.000 2.415 76 N HA 0.184 4.924 4.740 0.000 0.000 0.246 76 N C -0.852 174.620 175.510 -0.062 0.000 1.078 76 N CA -0.174 52.823 53.050 -0.089 0.000 0.942 76 N CB -0.003 38.400 38.487 -0.140 0.000 1.140 76 N HN 0.733 nan 8.380 nan 0.000 0.501 77 N N -0.309 118.364 118.700 -0.046 0.000 3.635 77 N HA 0.184 4.924 4.740 0.000 0.000 0.347 77 N C -0.701 174.792 175.510 -0.029 0.000 1.596 77 N CA -0.445 52.586 53.050 -0.033 0.000 0.778 77 N CB -0.213 38.262 38.487 -0.020 0.000 2.436 77 N HN 0.084 nan 8.380 nan 0.000 0.569 78 S N -1.149 114.538 115.700 -0.021 0.000 2.583 78 S HA 0.470 4.940 4.470 0.000 0.000 0.239 78 S C 0.366 174.951 174.600 -0.025 0.000 0.966 78 S CA -0.600 57.586 58.200 -0.023 0.000 0.973 78 S CB -1.469 61.720 63.200 -0.019 0.000 0.794 78 S HN 0.622 nan 8.310 nan 0.000 0.463 79 I N -4.125 116.432 120.570 -0.022 0.000 2.865 79 I HA 0.873 5.044 4.170 0.000 0.000 0.302 79 I C 0.634 176.709 176.117 -0.071 0.000 1.140 79 I CA -0.496 60.790 61.300 -0.023 0.000 1.021 79 I CB 1.357 39.384 38.000 0.044 0.000 1.233 79 I HN 0.276 nan 8.210 nan 0.000 0.427 80 G N 3.065 111.727 108.800 -0.231 0.000 2.574 80 G HA2 -0.145 3.815 3.960 0.000 0.000 0.286 80 G HA3 -0.145 3.815 3.960 0.000 0.000 0.286 80 G C -0.017 174.654 174.900 -0.382 0.000 1.212 80 G CA 0.710 45.453 45.100 -0.595 0.000 0.979 80 G HN 1.811 nan 8.290 nan 0.000 0.557 81 V N -2.024 117.768 119.914 -0.205 0.000 3.234 81 V HA 0.902 5.022 4.120 0.000 0.000 0.317 81 V C 0.113 176.168 176.094 -0.065 0.000 1.147 81 V CA -0.401 61.827 62.300 -0.120 0.000 1.037 81 V CB 1.692 33.467 31.823 -0.081 0.000 1.148 81 V HN 1.673 nan 8.190 nan 0.000 0.455 82 L N 1.516 122.708 121.223 -0.052 0.000 2.341 82 L HA 0.932 5.273 4.340 0.000 0.000 0.278 82 L C 0.411 177.258 176.870 -0.038 0.000 1.005 82 L CA 0.308 55.124 54.840 -0.039 0.000 0.818 82 L CB 1.146 43.200 42.059 -0.008 0.000 1.259 82 L HN 1.087 nan 8.230 nan 0.000 0.418 83 G N 2.931 111.700 108.800 -0.052 0.000 2.547 83 G HA2 0.424 4.385 3.960 0.000 0.000 0.291 83 G HA3 0.424 4.385 3.960 0.000 0.000 0.291 83 G C 0.655 175.567 174.900 0.020 0.000 1.211 83 G CA -0.226 44.838 45.100 -0.060 0.000 0.950 83 G HN 0.577 nan 8.290 nan 0.000 0.504 84 V N 0.594 120.507 119.914 -0.001 0.000 2.358 84 V HA 0.048 4.168 4.120 0.000 0.000 0.246 84 V C 1.942 178.149 176.094 0.188 0.000 1.047 84 V CA 2.217 64.565 62.300 0.080 0.000 1.035 84 V CB -0.390 31.433 31.823 -0.001 0.000 0.658 84 V HN 0.831 nan 8.190 nan 0.000 0.452 85 A N 0.206 123.074 122.820 0.079 0.000 3.105 85 A HA 0.529 4.850 4.320 0.000 0.000 0.336 85 A C -1.562 176.020 177.584 -0.004 0.000 1.042 85 A CA -0.926 51.154 52.037 0.071 0.000 0.851 85 A CB 0.400 19.434 19.000 0.057 0.000 1.068 85 A HN 0.314 nan 8.150 nan 0.000 0.477 86 P HA -0.040 nan 4.420 nan 0.000 0.230 86 P C 0.852 178.106 177.300 -0.077 0.000 1.158 86 P CA 1.031 64.074 63.100 -0.095 0.000 0.769 86 P CB 0.374 31.972 31.700 -0.171 0.000 0.807 87 S N -0.847 114.818 115.700 -0.060 0.000 2.540 87 S HA 0.330 4.800 4.470 0.000 0.000 0.218 87 S C 1.080 175.675 174.600 -0.009 0.000 0.977 87 S CA -0.361 57.816 58.200 -0.038 0.000 0.918 87 S CB -0.192 62.988 63.200 -0.034 0.000 0.806 87 S HN 0.201 nan 8.310 nan 0.000 0.496 88 A N 1.717 124.539 122.820 0.003 0.000 2.507 88 A HA 0.383 4.704 4.320 0.000 0.000 0.235 88 A C 0.426 178.026 177.584 0.026 0.000 1.070 88 A CA -0.029 52.027 52.037 0.032 0.000 0.768 88 A CB 0.140 19.165 19.000 0.042 0.000 1.011 88 A HN 0.268 nan 8.150 nan 0.000 0.502 89 S N 0.771 116.516 115.700 0.076 0.000 2.416 89 S HA 0.362 4.832 4.470 0.000 0.000 0.287 89 S C -0.375 174.259 174.600 0.058 0.000 1.139 89 S CA -0.243 57.991 58.200 0.057 0.000 1.058 89 S CB 0.159 63.486 63.200 0.211 0.000 0.967 89 S HN 0.582 nan 8.310 nan 0.000 0.495 90 L N 5.422 126.558 121.223 -0.144 0.000 2.282 90 L HA 0.523 4.863 4.340 0.000 0.000 0.288 90 L C -1.569 175.131 176.870 -0.284 0.000 1.033 90 L CA -0.357 54.437 54.840 -0.077 0.000 0.807 90 L CB 0.207 42.223 42.059 -0.073 0.000 1.209 90 L HN 0.519 nan 8.230 nan 0.000 0.423 91 Y N 3.896 124.266 120.300 0.117 0.000 2.335 91 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 91 Y C 0.424 176.367 175.900 0.071 0.000 0.977 91 Y CA -0.792 57.398 58.100 0.149 0.000 1.114 91 Y CB 1.775 40.390 38.460 0.258 0.000 1.182 91 Y HN 0.717 nan 8.280 nan 0.000 0.463 92 A N 3.696 126.599 122.820 0.138 0.000 2.343 92 A HA 0.553 4.873 4.320 0.000 0.000 0.305 92 A C -0.800 176.678 177.584 -0.177 0.000 1.308 92 A CA -0.467 51.573 52.037 0.006 0.000 0.949 92 A CB -0.417 18.597 19.000 0.023 0.000 1.148 92 A HN 0.551 nan 8.150 nan 0.000 0.545 93 V N 4.621 124.449 119.914 -0.142 0.000 2.277 93 V HA 0.194 4.315 4.120 0.000 0.000 0.269 93 V C 0.440 176.432 176.094 -0.169 0.000 1.036 93 V CA -0.507 61.638 62.300 -0.258 0.000 0.821 93 V CB 0.784 32.523 31.823 -0.141 0.000 1.052 93 V HN 0.853 nan 8.190 nan 0.000 0.462 94 K N 3.824 124.084 120.400 -0.234 0.000 2.284 94 K HA 0.363 4.683 4.320 0.000 0.000 0.287 94 K C 0.534 177.065 176.600 -0.114 0.000 1.081 94 K CA -0.135 56.058 56.287 -0.157 0.000 0.910 94 K CB 1.246 33.620 32.500 -0.209 0.000 1.088 94 K HN 0.582 nan 8.250 nan 0.000 0.478 95 V N 2.609 122.515 119.914 -0.013 0.000 3.398 95 V HA 0.310 4.430 4.120 0.000 0.000 0.298 95 V C -0.257 175.970 176.094 0.222 0.000 1.496 95 V CA -0.400 61.957 62.300 0.095 0.000 1.044 95 V CB -0.150 31.746 31.823 0.122 0.000 0.880 95 V HN 0.483 nan 8.190 nan 0.000 0.443 96 L N 1.334 122.635 121.223 0.131 0.000 2.362 96 L HA 0.921 5.261 4.340 0.000 0.000 0.271 96 L C 0.781 177.717 176.870 0.111 0.000 1.002 96 L CA -0.348 54.587 54.840 0.159 0.000 0.818 96 L CB 1.623 43.722 42.059 0.068 0.000 1.298 96 L HN 0.191 nan 8.230 nan 0.000 0.420 97 G N 0.306 109.200 108.800 0.157 0.000 2.543 97 G HA2 0.433 4.393 3.960 0.000 0.000 0.290 97 G HA3 0.433 4.393 3.960 0.000 0.000 0.290 97 G C 0.954 175.887 174.900 0.056 0.000 1.310 97 G CA 0.107 45.258 45.100 0.086 0.000 1.025 97 G HN 0.798 nan 8.290 nan 0.000 0.502 98 A N -0.101 122.742 122.820 0.038 0.000 1.958 98 A HA -0.147 4.173 4.320 0.000 0.000 0.221 98 A C 1.880 179.482 177.584 0.030 0.000 1.178 98 A CA 2.447 54.503 52.037 0.031 0.000 0.642 98 A CB -0.503 18.511 19.000 0.023 0.000 0.816 98 A HN 0.669 nan 8.150 nan 0.000 0.453 99 D N -2.039 118.381 120.400 0.033 0.000 2.349 99 D HA 0.260 4.901 4.640 0.000 0.000 0.224 99 D C 1.123 177.422 176.300 -0.001 0.000 1.029 99 D CA 0.931 54.941 54.000 0.017 0.000 0.879 99 D CB -0.725 40.087 40.800 0.020 0.000 0.906 99 D HN 0.898 nan 8.370 nan 0.000 0.528 100 G N -0.509 108.292 108.800 0.002 0.000 2.143 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 100 G C 0.165 175.036 174.900 -0.048 0.000 0.981 100 G CA 0.447 45.519 45.100 -0.048 0.000 0.665 100 G HN 0.827 nan 8.290 nan 0.000 0.528 101 S N -0.872 114.831 115.700 0.005 0.000 2.600 101 S HA 0.916 5.386 4.470 0.000 0.000 0.300 101 S C 0.020 174.652 174.600 0.052 0.000 1.087 101 S CA 0.646 58.842 58.200 -0.006 0.000 0.965 101 S CB 2.229 65.413 63.200 -0.027 0.000 1.089 101 S HN 1.828 nan 8.310 nan 0.000 0.496 102 G N 1.764 110.535 108.800 -0.048 0.000 2.696 102 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 102 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 102 G C -1.551 173.059 174.900 -0.484 0.000 1.398 102 G CA -0.624 44.405 45.100 -0.119 0.000 0.920 102 G HN 0.638 nan 8.290 nan 0.000 0.492 103 Q N 0.086 119.160 119.800 -1.211 0.000 2.354 103 Q HA 0.156 4.496 4.340 0.000 0.000 0.244 103 Q C 0.614 176.402 176.000 -0.354 0.000 0.969 103 Q CA -0.388 54.903 55.803 -0.853 0.000 0.885 103 Q CB 1.162 29.170 28.738 -1.218 0.000 1.241 103 Q HN 0.635 nan 8.270 nan 0.000 0.461 104 Y N 0.907 121.043 120.300 -0.275 0.000 2.151 104 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 104 Y C 2.566 178.439 175.900 -0.045 0.000 1.166 104 Y CA 2.042 60.074 58.100 -0.114 0.000 1.163 104 Y CB -0.449 37.963 38.460 -0.080 0.000 0.974 104 Y HN 0.700 nan 8.280 nan 0.000 0.511 105 S N -1.369 114.388 115.700 0.094 0.000 2.399 105 S HA -0.190 4.280 4.470 0.000 0.000 0.231 105 S C 1.750 176.515 174.600 0.276 0.000 1.022 105 S CA 1.090 59.385 58.200 0.158 0.000 0.983 105 S CB -0.858 62.439 63.200 0.162 0.000 0.803 105 S HN 0.469 nan 8.310 nan 0.000 0.480 106 W N 1.358 122.682 121.300 0.040 0.000 2.381 106 W HA 0.192 4.852 4.660 0.000 0.000 0.301 106 W C 2.029 178.549 176.519 0.002 0.000 1.205 106 W CA -0.738 56.614 57.345 0.011 0.000 1.285 106 W CB -1.413 28.045 29.460 -0.004 0.000 1.133 106 W HN 0.301 nan 8.180 nan 0.000 0.521 107 I N 0.137 120.827 120.570 0.200 0.000 2.179 107 I HA -0.267 3.903 4.170 0.000 0.000 0.242 107 I C 2.374 178.550 176.117 0.097 0.000 1.088 107 I CA 1.393 62.749 61.300 0.092 0.000 1.357 107 I CB -1.072 36.909 38.000 -0.031 0.000 1.051 107 I HN -0.161 nan 8.210 nan 0.000 0.409 108 I N 0.347 120.980 120.570 0.104 0.000 2.226 108 I HA -0.312 3.858 4.170 0.000 0.000 0.245 108 I C 2.111 178.298 176.117 0.117 0.000 1.100 108 I CA 1.160 62.521 61.300 0.102 0.000 1.374 108 I CB -0.481 37.582 38.000 0.105 0.000 1.057 108 I HN 0.284 nan 8.210 nan 0.000 0.413 109 N N 1.062 119.846 118.700 0.141 0.000 2.166 109 N HA -0.128 4.612 4.740 0.000 0.000 0.186 109 N C 1.896 177.500 175.510 0.156 0.000 1.019 109 N CA 1.583 54.717 53.050 0.139 0.000 0.856 109 N CB -0.752 37.815 38.487 0.134 0.000 0.993 109 N HN 0.429 nan 8.380 nan 0.000 0.426 110 G N 1.022 109.902 108.800 0.133 0.000 2.418 110 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 110 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 110 G C 1.670 176.686 174.900 0.194 0.000 1.158 110 G CA 0.393 45.574 45.100 0.135 0.000 0.771 110 G HN 0.271 nan 8.290 nan 0.000 0.545 111 I N 0.567 121.223 120.570 0.143 0.000 2.179 111 I HA -0.136 4.034 4.170 0.000 0.000 0.242 111 I C 2.760 178.952 176.117 0.125 0.000 1.088 111 I CA 1.036 62.411 61.300 0.125 0.000 1.357 111 I CB -0.147 37.906 38.000 0.088 0.000 1.051 111 I HN 0.117 nan 8.210 nan 0.000 0.409 112 E N -0.008 120.265 120.200 0.122 0.000 2.058 112 E HA -0.295 4.055 4.350 0.000 0.000 0.194 112 E C 1.847 178.512 176.600 0.108 0.000 0.997 112 E CA 1.623 58.080 56.400 0.096 0.000 0.801 112 E CB -0.485 29.268 29.700 0.089 0.000 0.746 112 E HN 0.625 nan 8.360 nan 0.000 0.450 113 W N 1.603 122.903 121.300 0.000 0.000 2.338 113 W HA -0.242 4.418 4.660 0.000 0.000 0.304 113 W C 2.457 178.959 176.519 -0.028 0.000 1.212 113 W CA 2.576 59.915 57.345 -0.010 0.000 1.264 113 W CB -0.225 29.232 29.460 -0.005 0.000 1.142 113 W HN 0.078 nan 8.180 nan 0.000 0.512 114 A N 0.103 123.094 122.820 0.285 0.000 1.898 114 A HA -0.163 4.157 4.320 0.000 0.000 0.216 114 A C 1.953 179.474 177.584 -0.105 0.000 1.181 114 A CA 1.890 54.002 52.037 0.126 0.000 0.620 114 A CB -0.945 18.173 19.000 0.198 0.000 0.819 114 A HN 0.391 nan 8.150 nan 0.000 0.442 115 I N -0.227 120.307 120.570 -0.061 0.000 2.202 115 I HA -0.256 3.914 4.170 0.000 0.000 0.242 115 I C 2.936 178.951 176.117 -0.170 0.000 1.091 115 I CA 1.108 62.355 61.300 -0.087 0.000 1.368 115 I CB -0.365 37.610 38.000 -0.041 0.000 1.058 115 I HN 0.334 nan 8.210 nan 0.000 0.410 116 A N 0.423 123.112 122.820 -0.218 0.000 2.019 116 A HA -0.153 4.167 4.320 0.000 0.000 0.219 116 A C 1.800 179.148 177.584 -0.393 0.000 1.164 116 A CA 1.506 53.383 52.037 -0.267 0.000 0.644 116 A CB -0.567 18.276 19.000 -0.260 0.000 0.805 116 A HN 0.478 nan 8.150 nan 0.000 0.449 117 N N 0.473 118.808 118.700 -0.608 0.000 2.276 117 N HA -0.005 4.735 4.740 0.000 0.000 0.212 117 N C -0.619 174.620 175.510 -0.452 0.000 1.127 117 N CA 0.078 52.712 53.050 -0.693 0.000 0.834 117 N CB 0.038 37.693 38.487 -1.387 0.000 1.014 117 N HN 0.384 nan 8.380 nan 0.000 0.491 118 N N 0.843 119.362 118.700 -0.301 0.000 2.735 118 N HA -0.155 4.585 4.740 0.000 0.000 0.248 118 N C -0.365 175.039 175.510 -0.177 0.000 1.083 118 N CA 0.705 53.641 53.050 -0.190 0.000 0.703 118 N CB -1.007 37.392 38.487 -0.147 0.000 1.005 118 N HN 0.320 nan 8.380 nan 0.000 0.550 119 M N 0.643 120.127 119.600 -0.193 0.000 2.249 119 M HA 0.020 4.500 4.480 0.000 0.000 0.340 119 M C 1.544 177.819 176.300 -0.041 0.000 1.166 119 M CA 0.614 55.840 55.300 -0.123 0.000 1.115 119 M CB 0.256 32.820 32.600 -0.060 0.000 1.606 119 M HN 0.029 nan 8.290 nan 0.000 0.448 120 D N 1.357 121.756 120.400 -0.002 0.000 2.271 120 D HA 0.090 4.730 4.640 0.000 0.000 0.206 120 D C 0.105 176.432 176.300 0.044 0.000 0.967 120 D CA 0.935 54.950 54.000 0.026 0.000 0.867 120 D CB 0.664 41.489 40.800 0.041 0.000 0.960 120 D HN 0.299 nan 8.370 nan 0.000 0.509 121 V N 1.251 121.200 119.914 0.058 0.000 2.888 121 V HA 0.388 4.508 4.120 0.000 0.000 0.309 121 V C -0.453 175.690 176.094 0.081 0.000 1.114 121 V CA -0.771 61.570 62.300 0.069 0.000 0.940 121 V CB 3.012 34.881 31.823 0.076 0.000 1.021 121 V HN -0.131 nan 8.190 nan 0.000 0.426 122 I N 3.102 123.719 120.570 0.078 0.000 2.474 122 I HA 0.471 4.641 4.170 0.000 0.000 0.294 122 I C -0.497 175.670 176.117 0.084 0.000 1.005 122 I CA -0.446 60.908 61.300 0.090 0.000 1.113 122 I CB 2.082 40.134 38.000 0.086 0.000 1.289 122 I HN 0.723 nan 8.210 nan 0.000 0.436 123 N N 6.534 125.287 118.700 0.087 0.000 2.372 123 N HA 0.541 5.281 4.740 0.000 0.000 0.285 123 N C -1.313 174.247 175.510 0.085 0.000 1.008 123 N CA -0.477 52.621 53.050 0.080 0.000 0.880 123 N CB 1.276 39.806 38.487 0.071 0.000 1.239 123 N HN 0.493 nan 8.380 nan 0.000 0.484 124 M N 2.453 122.102 119.600 0.082 0.000 2.016 124 M HA 0.226 4.706 4.480 0.000 0.000 0.315 124 M C -0.516 175.840 176.300 0.092 0.000 0.930 124 M CA -0.413 54.937 55.300 0.083 0.000 0.899 124 M CB 1.342 33.984 32.600 0.069 0.000 1.401 124 M HN 0.444 nan 8.290 nan 0.000 0.386 125 S N 4.631 120.411 115.700 0.133 0.000 3.983 125 S HA 0.424 4.894 4.470 0.000 0.000 0.194 125 S C -0.547 174.151 174.600 0.163 0.000 1.464 125 S CA -0.450 57.858 58.200 0.180 0.000 1.021 125 S CB -0.890 62.459 63.200 0.248 0.000 1.424 125 S HN 0.535 nan 8.310 nan 0.000 0.473 126 L N -2.138 119.126 121.223 0.068 0.000 2.838 126 L HA 1.078 5.418 4.340 0.000 0.000 0.266 126 L C -0.355 176.508 176.870 -0.013 0.000 1.040 126 L CA -0.825 54.016 54.840 0.002 0.000 0.906 126 L CB 0.784 42.835 42.059 -0.013 0.000 1.501 126 L HN 0.175 nan 8.230 nan 0.000 0.407 127 G N -1.985 106.790 108.800 -0.043 0.000 2.328 127 G HA2 0.688 4.649 3.960 0.000 0.000 0.295 127 G HA3 0.688 4.649 3.960 0.000 0.000 0.295 127 G C -1.442 173.445 174.900 -0.022 0.000 1.413 127 G CA -0.005 45.077 45.100 -0.030 0.000 0.817 127 G HN 1.328 nan 8.290 nan 0.000 0.546 128 G N -0.951 107.872 108.800 0.038 0.000 2.690 128 G HA2 0.756 4.716 3.960 0.000 0.000 0.293 128 G HA3 0.756 4.716 3.960 0.000 0.000 0.293 128 G C -1.781 173.226 174.900 0.178 0.000 1.399 128 G CA -0.652 44.510 45.100 0.102 0.000 0.890 128 G HN 0.465 nan 8.290 nan 0.000 0.485 129 P HA 0.047 nan 4.420 nan 0.000 0.225 129 P C 0.538 177.995 177.300 0.262 0.000 1.156 129 P CA 0.514 63.713 63.100 0.164 0.000 0.787 129 P CB 0.452 32.204 31.700 0.086 0.000 0.802 130 S N -0.663 115.136 115.700 0.165 0.000 2.621 130 S HA 0.644 5.114 4.470 0.000 0.000 0.302 130 S C 0.538 174.876 174.600 -0.437 0.000 1.093 130 S CA -0.617 57.531 58.200 -0.087 0.000 1.017 130 S CB 1.895 65.028 63.200 -0.112 0.000 1.077 130 S HN 0.124 nan 8.310 nan 0.000 0.517 131 G N 0.764 108.909 108.800 -1.092 0.000 2.532 131 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 131 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 131 G C -0.506 174.287 174.900 -0.178 0.000 1.349 131 G CA -0.503 44.123 45.100 -0.789 0.000 1.038 131 G HN 0.967 nan 8.290 nan 0.000 0.518 132 S N -2.544 113.201 115.700 0.075 0.000 2.564 132 S HA 0.601 5.071 4.470 0.000 0.000 0.274 132 S C 0.972 175.600 174.600 0.047 0.000 1.124 132 S CA 0.339 58.540 58.200 0.001 0.000 0.869 132 S CB 1.517 64.688 63.200 -0.049 0.000 1.105 132 S HN 1.460 nan 8.310 nan 0.000 0.472 133 A N 1.837 124.654 122.820 -0.005 0.000 1.940 133 A HA 0.160 4.480 4.320 0.000 0.000 0.219 133 A C 2.264 179.833 177.584 -0.024 0.000 1.176 133 A CA 2.140 54.164 52.037 -0.021 0.000 0.631 133 A CB -1.536 17.451 19.000 -0.022 0.000 0.814 133 A HN 1.580 nan 8.150 nan 0.000 0.446 134 A N -0.917 121.907 122.820 0.007 0.000 1.968 134 A HA 0.094 4.414 4.320 0.000 0.000 0.217 134 A C 2.088 179.694 177.584 0.037 0.000 1.169 134 A CA 1.527 53.576 52.037 0.021 0.000 0.638 134 A CB -0.473 18.551 19.000 0.039 0.000 0.812 134 A HN 0.645 nan 8.150 nan 0.000 0.446 135 L N 0.029 121.309 121.223 0.094 0.000 2.027 135 L HA -0.068 4.272 4.340 0.000 0.000 0.206 135 L C 2.242 179.085 176.870 -0.045 0.000 1.074 135 L CA 2.514 57.425 54.840 0.119 0.000 0.745 135 L CB -0.527 41.707 42.059 0.292 0.000 0.898 135 L HN 0.415 nan 8.230 nan 0.000 0.433 136 K N -0.640 119.611 120.400 -0.248 0.000 2.057 136 K HA -0.162 4.158 4.320 0.000 0.000 0.207 136 K C 1.962 178.364 176.600 -0.329 0.000 1.049 136 K CA 1.298 57.165 56.287 -0.701 0.000 0.931 136 K CB -0.210 31.792 32.500 -0.830 0.000 0.714 136 K HN 0.454 nan 8.250 nan 0.000 0.440 137 A N 1.003 123.723 122.820 -0.168 0.000 1.933 137 A HA -0.098 4.222 4.320 0.000 0.000 0.218 137 A C 2.289 179.836 177.584 -0.061 0.000 1.175 137 A CA 1.806 53.787 52.037 -0.093 0.000 0.628 137 A CB -0.678 18.292 19.000 -0.051 0.000 0.814 137 A HN 0.481 nan 8.150 nan 0.000 0.444 138 A N 0.006 122.802 122.820 -0.039 0.000 1.877 138 A HA -0.011 4.309 4.320 0.000 0.000 0.216 138 A C 2.354 179.935 177.584 -0.005 0.000 1.186 138 A CA 2.315 54.350 52.037 -0.003 0.000 0.620 138 A CB -1.293 17.725 19.000 0.029 0.000 0.822 138 A HN 1.137 nan 8.150 nan 0.000 0.443 139 V N -1.698 118.203 119.914 -0.021 0.000 2.427 139 V HA -0.186 3.935 4.120 0.000 0.000 0.248 139 V C 1.744 177.828 176.094 -0.016 0.000 1.051 139 V CA 2.419 64.721 62.300 0.003 0.000 1.048 139 V CB -1.028 30.824 31.823 0.049 0.000 0.666 139 V HN 0.369 nan 8.190 nan 0.000 0.456 140 D N 0.542 120.906 120.400 -0.061 0.000 2.144 140 D HA -0.120 4.520 4.640 0.000 0.000 0.200 140 D C 2.107 178.393 176.300 -0.024 0.000 0.978 140 D CA 1.745 55.718 54.000 -0.045 0.000 0.833 140 D CB -0.276 40.481 40.800 -0.071 0.000 0.961 140 D HN 0.565 nan 8.370 nan 0.000 0.470 141 K N 0.588 120.975 120.400 -0.023 0.000 2.057 141 K HA -0.111 4.210 4.320 0.000 0.000 0.207 141 K C 1.996 178.593 176.600 -0.005 0.000 1.049 141 K CA 1.236 57.515 56.287 -0.013 0.000 0.931 141 K CB -0.035 32.459 32.500 -0.010 0.000 0.714 141 K HN 0.033 nan 8.250 nan 0.000 0.440 142 A N 0.685 123.506 122.820 0.002 0.000 1.883 142 A HA -0.130 4.190 4.320 0.000 0.000 0.217 142 A C 2.251 179.840 177.584 0.010 0.000 1.186 142 A CA 1.776 53.818 52.037 0.009 0.000 0.624 142 A CB -0.706 18.309 19.000 0.025 0.000 0.822 142 A HN 0.179 nan 8.150 nan 0.000 0.444 143 V N -0.109 119.812 119.914 0.012 0.000 2.295 143 V HA -0.246 3.875 4.120 0.000 0.000 0.246 143 V C 3.059 179.157 176.094 0.006 0.000 1.049 143 V CA 1.907 64.215 62.300 0.013 0.000 1.024 143 V CB -1.326 30.507 31.823 0.017 0.000 0.648 143 V HN 0.621 nan 8.190 nan 0.000 0.447 144 A N -0.196 122.624 122.820 0.000 0.000 1.986 144 A HA -0.217 4.103 4.320 0.000 0.000 0.220 144 A C 2.313 179.895 177.584 -0.003 0.000 1.171 144 A CA 2.265 54.300 52.037 -0.003 0.000 0.640 144 A CB -0.592 18.404 19.000 -0.007 0.000 0.811 144 A HN 0.541 nan 8.150 nan 0.000 0.451 145 S N -1.794 113.903 115.700 -0.004 0.000 2.603 145 S HA 0.353 4.823 4.470 0.000 0.000 0.220 145 S C 1.370 175.967 174.600 -0.004 0.000 0.967 145 S CA 0.865 59.060 58.200 -0.008 0.000 0.920 145 S CB 0.081 63.272 63.200 -0.016 0.000 0.773 145 S HN 1.639 nan 8.310 nan 0.000 0.529 146 G N 0.680 109.483 108.800 0.004 0.000 2.179 146 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 146 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 146 G C 0.031 174.942 174.900 0.020 0.000 0.990 146 G CA -0.184 44.924 45.100 0.013 0.000 0.646 146 G HN 0.385 nan 8.290 nan 0.000 0.517 147 V N 1.409 121.333 119.914 0.017 0.000 2.546 147 V HA 0.502 4.622 4.120 0.000 0.000 0.284 147 V C 1.106 177.222 176.094 0.036 0.000 1.050 147 V CA -0.696 61.619 62.300 0.025 0.000 0.981 147 V CB 1.795 33.631 31.823 0.022 0.000 0.990 147 V HN 0.220 nan 8.190 nan 0.000 0.474 148 V N 5.929 125.870 119.914 0.045 0.000 2.470 148 V HA 0.188 4.308 4.120 0.000 0.000 0.276 148 V C 0.116 176.242 176.094 0.054 0.000 1.040 148 V CA -0.054 62.276 62.300 0.050 0.000 1.008 148 V CB 1.292 33.150 31.823 0.059 0.000 0.990 148 V HN 0.621 nan 8.190 nan 0.000 0.477 149 V N 6.532 126.478 119.914 0.054 0.000 2.384 149 V HA 0.493 4.613 4.120 0.000 0.000 0.287 149 V C -0.155 175.977 176.094 0.063 0.000 1.020 149 V CA -0.453 61.884 62.300 0.061 0.000 0.850 149 V CB 1.817 33.678 31.823 0.064 0.000 0.987 149 V HN 0.603 nan 8.190 nan 0.000 0.436 150 V N 3.641 123.595 119.914 0.066 0.000 2.680 150 V HA 0.972 5.092 4.120 0.000 0.000 0.309 150 V C 0.116 176.250 176.094 0.066 0.000 1.052 150 V CA -0.418 61.920 62.300 0.063 0.000 0.908 150 V CB 1.803 33.664 31.823 0.064 0.000 1.001 150 V HN 1.030 nan 8.190 nan 0.000 0.431 151 A N 2.663 125.518 122.820 0.058 0.000 2.572 151 A HA 0.933 5.253 4.320 0.000 0.000 0.295 151 A C -0.211 177.402 177.584 0.049 0.000 1.072 151 A CA -0.278 51.793 52.037 0.057 0.000 0.691 151 A CB 1.542 20.573 19.000 0.051 0.000 1.291 151 A HN 1.588 nan 8.150 nan 0.000 0.404 152 A N 0.384 123.238 122.820 0.058 0.000 2.511 152 A HA 0.489 4.810 4.320 0.000 0.000 0.242 152 A C 1.390 178.987 177.584 0.021 0.000 1.069 152 A CA 0.495 52.567 52.037 0.058 0.000 0.763 152 A CB -0.128 18.919 19.000 0.078 0.000 1.001 152 A HN 2.208 nan 8.150 nan 0.000 0.498 153 A N 2.107 124.934 122.820 0.013 0.000 2.015 153 A HA 0.450 4.770 4.320 0.000 0.000 0.219 153 A C 1.481 179.041 177.584 -0.041 0.000 1.163 153 A CA 1.642 53.657 52.037 -0.036 0.000 0.646 153 A CB -0.837 18.133 19.000 -0.050 0.000 0.806 153 A HN 2.849 nan 8.150 nan 0.000 0.448 154 G N -1.667 107.138 108.800 0.008 0.000 2.459 154 G HA2 0.058 4.018 3.960 0.000 0.000 0.685 154 G HA3 0.058 4.018 3.960 0.000 0.000 0.685 154 G C -0.880 174.065 174.900 0.074 0.000 1.303 154 G CA -0.268 44.840 45.100 0.014 0.000 0.907 154 G HN 0.212 nan 8.290 nan 0.000 0.632 155 N N 0.462 119.208 118.700 0.076 0.000 2.535 155 N HA 0.220 4.960 4.740 0.000 0.000 0.294 155 N C 0.760 176.344 175.510 0.123 0.000 1.408 155 N CA -0.287 52.862 53.050 0.164 0.000 0.927 155 N CB 1.107 39.602 38.487 0.013 0.000 1.276 155 N HN 0.539 nan 8.380 nan 0.000 0.505 156 E N 0.033 120.279 120.200 0.077 0.000 2.474 156 E HA 0.149 4.500 4.350 0.000 0.000 0.194 156 E C 1.339 177.976 176.600 0.061 0.000 1.041 156 E CA -0.088 56.342 56.400 0.051 0.000 0.874 156 E CB 0.225 29.935 29.700 0.017 0.000 0.914 156 E HN 0.449 nan 8.360 nan 0.000 0.498 157 G N 1.634 110.480 108.800 0.076 0.000 2.575 157 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 157 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 157 G C 0.340 175.277 174.900 0.061 0.000 1.264 157 G CA 0.433 45.571 45.100 0.063 0.000 0.935 157 G HN 0.334 nan 8.290 nan 0.000 0.568 158 T N -3.101 111.510 114.554 0.095 0.000 2.934 158 T HA 0.663 5.013 4.350 0.000 0.000 0.283 158 T C 0.352 175.120 174.700 0.112 0.000 1.005 158 T CA 0.612 62.801 62.100 0.148 0.000 1.041 158 T CB 1.938 70.946 68.868 0.233 0.000 1.042 158 T HN 2.037 nan 8.240 nan 0.000 0.505 159 S N 0.725 116.502 115.700 0.129 0.000 2.564 159 S HA 0.540 5.010 4.470 0.000 0.000 0.141 159 S C 0.782 175.439 174.600 0.096 0.000 1.474 159 S CA 0.312 58.566 58.200 0.091 0.000 1.236 159 S CB -0.876 62.363 63.200 0.066 0.000 1.481 159 S HN 1.845 nan 8.310 nan 0.000 0.397 160 G N 2.954 111.808 108.800 0.090 0.000 2.596 160 G HA2 -0.292 3.668 3.960 0.000 0.000 0.304 160 G HA3 -0.292 3.668 3.960 0.000 0.000 0.304 160 G C 0.763 175.683 174.900 0.034 0.000 1.189 160 G CA 0.483 45.615 45.100 0.054 0.000 0.986 160 G HN 1.203 nan 8.290 nan 0.000 0.548 161 S N 0.822 116.515 115.700 -0.012 0.000 2.557 161 S HA 0.494 4.964 4.470 0.000 0.000 0.223 161 S C 0.805 175.462 174.600 0.094 0.000 0.969 161 S CA 0.695 58.830 58.200 -0.109 0.000 0.927 161 S CB 0.476 63.595 63.200 -0.135 0.000 0.806 161 S HN 0.717 nan 8.310 nan 0.000 0.489 162 S N 2.196 117.987 115.700 0.152 0.000 2.584 162 S HA 0.303 4.773 4.470 0.000 0.000 0.273 162 S C 0.336 175.051 174.600 0.192 0.000 1.311 162 S CA -0.409 57.878 58.200 0.144 0.000 1.034 162 S CB 1.227 64.474 63.200 0.078 0.000 0.939 162 S HN 0.380 nan 8.310 nan 0.000 0.513 163 S N 1.270 117.016 115.700 0.076 0.000 2.549 163 S HA 0.201 4.671 4.470 0.000 0.000 0.279 163 S C 1.026 175.575 174.600 -0.085 0.000 1.321 163 S CA -0.143 58.005 58.200 -0.087 0.000 1.054 163 S CB 0.250 63.378 63.200 -0.120 0.000 0.899 163 S HN 0.853 nan 8.310 nan 0.000 0.497 164 T N 1.420 115.892 114.554 -0.137 0.000 3.132 164 T HA 0.269 4.619 4.350 0.000 0.000 0.274 164 T C 0.087 174.709 174.700 -0.130 0.000 1.011 164 T CA -0.353 61.690 62.100 -0.094 0.000 0.899 164 T CB -0.269 68.570 68.868 -0.048 0.000 1.089 164 T HN 0.347 nan 8.240 nan 0.000 0.543 165 V N 2.402 122.198 119.914 -0.196 0.000 2.585 165 V HA 0.527 4.647 4.120 0.000 0.000 0.296 165 V C 1.396 177.326 176.094 -0.273 0.000 1.035 165 V CA -0.027 62.140 62.300 -0.220 0.000 1.084 165 V CB 0.418 32.085 31.823 -0.259 0.000 0.953 165 V HN 0.633 nan 8.190 nan 0.000 0.483 166 G N 3.424 112.095 108.800 -0.215 0.000 2.537 166 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 166 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 166 G C -1.244 173.440 174.900 -0.360 0.000 1.310 166 G CA -0.480 44.493 45.100 -0.212 0.000 1.027 166 G HN 0.526 nan 8.290 nan 0.000 0.505 167 Y N -0.318 119.893 120.300 -0.148 0.000 2.387 167 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 167 Y C -1.135 174.696 175.900 -0.114 0.000 1.133 167 Y CA -1.919 56.045 58.100 -0.227 0.000 1.152 167 Y CB 2.532 40.854 38.460 -0.230 0.000 1.215 167 Y HN 0.309 nan 8.280 nan 0.000 0.466 168 P HA 0.019 nan 4.420 nan 0.000 0.249 168 P C 1.232 178.542 177.300 0.016 0.000 1.229 168 P CA 0.800 63.993 63.100 0.156 0.000 0.788 168 P CB 0.197 32.073 31.700 0.295 0.000 1.072 169 G N 1.467 110.226 108.800 -0.068 0.000 2.469 169 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 169 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 169 G C 1.667 176.461 174.900 -0.178 0.000 1.136 169 G CA 0.617 45.664 45.100 -0.087 0.000 0.759 169 G HN 0.301 nan 8.290 nan 0.000 0.562 170 K N -0.772 119.372 120.400 -0.426 0.000 2.283 170 K HA -0.017 4.303 4.320 0.000 0.000 0.202 170 K C -0.046 176.370 176.600 -0.306 0.000 1.048 170 K CA -0.123 55.848 56.287 -0.527 0.000 0.948 170 K CB -0.133 31.711 32.500 -1.093 0.000 0.742 170 K HN 0.313 nan 8.250 nan 0.000 0.458 171 Y N 1.174 121.456 120.300 -0.030 0.000 2.526 171 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 171 Y C -1.573 174.336 175.900 0.015 0.000 1.156 171 Y CA -2.426 55.704 58.100 0.049 0.000 1.419 171 Y CB 0.272 38.792 38.460 0.101 0.000 1.250 171 Y HN 0.066 nan 8.280 nan 0.000 0.540 172 P HA -0.223 nan 4.420 nan 0.000 0.217 172 P C 1.370 178.722 177.300 0.087 0.000 1.151 172 P CA 2.359 65.519 63.100 0.100 0.000 0.849 172 P CB 0.151 31.903 31.700 0.086 0.000 0.787 173 S N -2.286 113.476 115.700 0.104 0.000 2.515 173 S HA 0.020 4.490 4.470 0.000 0.000 0.231 173 S C 0.781 175.426 174.600 0.076 0.000 0.987 173 S CA 0.177 58.419 58.200 0.069 0.000 0.936 173 S CB -0.850 62.377 63.200 0.044 0.000 0.766 173 S HN -0.116 nan 8.310 nan 0.000 0.528 174 V N 2.140 122.116 119.914 0.104 0.000 2.483 174 V HA 0.431 4.551 4.120 0.000 0.000 0.295 174 V C -0.052 176.077 176.094 0.058 0.000 1.035 174 V CA -0.973 61.382 62.300 0.091 0.000 0.896 174 V CB 1.518 33.420 31.823 0.131 0.000 0.986 174 V HN 0.375 nan 8.190 nan 0.000 0.447 175 I N 4.070 124.668 120.570 0.047 0.000 2.379 175 I HA 0.403 4.573 4.170 0.000 0.000 0.290 175 I C 0.722 176.854 176.117 0.025 0.000 1.063 175 I CA 0.131 61.451 61.300 0.033 0.000 1.351 175 I CB 1.031 39.052 38.000 0.036 0.000 1.410 175 I HN 0.712 nan 8.210 nan 0.000 0.505 176 A N 7.292 130.113 122.820 0.003 0.000 2.276 176 A HA 0.610 4.930 4.320 0.000 0.000 0.300 176 A C -0.356 177.224 177.584 -0.007 0.000 1.235 176 A CA -0.390 51.638 52.037 -0.016 0.000 0.867 176 A CB 0.502 19.465 19.000 -0.062 0.000 1.137 176 A HN 0.484 nan 8.150 nan 0.000 0.527 177 V N 3.211 123.132 119.914 0.011 0.000 2.384 177 V HA 0.628 4.749 4.120 0.000 0.000 0.287 177 V C 0.952 177.062 176.094 0.027 0.000 1.020 177 V CA -0.057 62.260 62.300 0.028 0.000 0.850 177 V CB 1.293 33.150 31.823 0.056 0.000 0.987 177 V HN 1.087 nan 8.190 nan 0.000 0.436 178 G N 2.890 111.695 108.800 0.010 0.000 2.511 178 G HA2 0.726 4.686 3.960 0.000 0.000 0.316 178 G HA3 0.726 4.686 3.960 0.000 0.000 0.316 178 G C -0.535 174.377 174.900 0.020 0.000 1.210 178 G CA -0.333 44.767 45.100 0.000 0.000 0.969 178 G HN 1.057 nan 8.290 nan 0.000 0.492 179 A N -0.634 122.186 122.820 0.000 0.000 2.318 179 A HA 0.726 5.046 4.320 0.000 0.000 0.324 179 A C 0.018 177.567 177.584 -0.057 0.000 1.170 179 A CA -0.439 51.606 52.037 0.014 0.000 0.810 179 A CB 1.198 20.272 19.000 0.123 0.000 1.198 179 A HN 1.774 nan 8.150 nan 0.000 0.484 180 V N 0.150 120.069 119.914 0.007 0.000 3.103 180 V HA 0.840 4.960 4.120 0.000 0.000 0.318 180 V C -0.338 175.800 176.094 0.074 0.000 1.114 180 V CA -0.734 61.586 62.300 0.034 0.000 1.020 180 V CB 1.710 33.597 31.823 0.106 0.000 1.085 180 V HN 0.932 nan 8.190 nan 0.000 0.446 181 D N 0.529 120.975 120.400 0.075 0.000 2.539 181 D HA 0.309 4.949 4.640 0.000 0.000 0.280 181 D C 1.331 177.696 176.300 0.108 0.000 1.208 181 D CA 0.131 54.196 54.000 0.108 0.000 1.088 181 D CB 0.651 41.467 40.800 0.028 0.000 1.149 181 D HN 0.761 nan 8.370 nan 0.000 0.596 182 S N -1.469 114.193 115.700 -0.063 0.000 2.507 182 S HA -0.131 4.339 4.470 0.000 0.000 0.235 182 S C 1.473 176.043 174.600 -0.049 0.000 0.988 182 S CA 0.867 58.971 58.200 -0.160 0.000 0.944 182 S CB -0.877 61.907 63.200 -0.694 0.000 0.762 182 S HN 0.554 nan 8.310 nan 0.000 0.526 183 S N 0.958 116.640 115.700 -0.030 0.000 2.557 183 S HA 0.248 4.718 4.470 0.000 0.000 0.223 183 S C 0.409 175.020 174.600 0.018 0.000 0.969 183 S CA -0.170 58.023 58.200 -0.011 0.000 0.927 183 S CB -0.570 62.618 63.200 -0.021 0.000 0.806 183 S HN 0.394 nan 8.310 nan 0.000 0.489 184 N N 1.070 119.799 118.700 0.049 0.000 2.782 184 N HA -0.123 4.617 4.740 0.000 0.000 0.251 184 N C -0.901 174.687 175.510 0.130 0.000 1.101 184 N CA 0.925 54.020 53.050 0.076 0.000 0.764 184 N CB -1.268 37.238 38.487 0.032 0.000 1.122 184 N HN 0.584 nan 8.380 nan 0.000 0.561 185 Q N 0.616 120.483 119.800 0.112 0.000 2.261 185 Q HA 0.164 4.504 4.340 0.000 0.000 0.252 185 Q C 0.821 176.898 176.000 0.128 0.000 0.915 185 Q CA -0.326 55.573 55.803 0.160 0.000 0.915 185 Q CB 1.478 30.252 28.738 0.061 0.000 1.204 185 Q HN 0.316 nan 8.270 nan 0.000 0.421 186 R N 1.107 121.674 120.500 0.111 0.000 2.570 186 R HA 0.256 4.596 4.340 0.000 0.000 0.277 186 R C -0.512 175.657 176.300 -0.218 0.000 1.039 186 R CA -0.011 55.973 56.100 -0.194 0.000 1.065 186 R CB 0.468 30.401 30.300 -0.612 0.000 0.964 186 R HN 0.621 nan 8.270 nan 0.000 0.428 187 A N 3.070 125.687 122.820 -0.339 0.000 2.445 187 A HA 0.097 4.417 4.320 0.000 0.000 0.242 187 A C 1.323 178.566 177.584 -0.569 0.000 1.075 187 A CA 0.182 51.887 52.037 -0.552 0.000 0.777 187 A CB 0.508 18.847 19.000 -1.100 0.000 1.013 187 A HN 1.017 nan 8.150 nan 0.000 0.493 188 S N 1.428 116.888 115.700 -0.400 0.000 2.423 188 S HA -0.184 4.286 4.470 0.000 0.000 0.231 188 S C 1.338 175.846 174.600 -0.153 0.000 1.014 188 S CA 1.669 59.747 58.200 -0.203 0.000 0.965 188 S CB -0.752 62.405 63.200 -0.072 0.000 0.785 188 S HN 1.153 nan 8.310 nan 0.000 0.495 189 F N 2.158 122.105 119.950 -0.004 0.000 2.661 189 F HA 0.413 4.940 4.527 0.000 0.000 0.298 189 F C 0.996 176.787 175.800 -0.014 0.000 1.137 189 F CA -0.389 57.607 58.000 -0.006 0.000 1.454 189 F CB -1.180 37.817 39.000 -0.004 0.000 1.103 189 F HN 0.123 nan 8.300 nan 0.000 0.577 190 S N 1.338 116.898 115.700 -0.232 0.000 2.516 190 S HA 0.186 4.656 4.470 0.000 0.000 0.282 190 S C 0.537 175.119 174.600 -0.031 0.000 1.286 190 S CA -0.479 57.678 58.200 -0.071 0.000 1.066 190 S CB -0.067 62.993 63.200 -0.233 0.000 0.884 190 S HN 0.387 nan 8.310 nan 0.000 0.491 191 S N 2.649 118.349 115.700 -0.001 0.000 2.572 191 S HA 0.367 4.837 4.470 0.000 0.000 0.267 191 S C 0.067 174.570 174.600 -0.162 0.000 1.361 191 S CA -0.201 57.959 58.200 -0.066 0.000 1.009 191 S CB 0.673 63.829 63.200 -0.073 0.000 0.888 191 S HN 0.914 nan 8.310 nan 0.000 0.553 192 V N -1.780 117.977 119.914 -0.261 0.000 3.130 192 V HA 1.087 5.207 4.120 0.000 0.000 0.310 192 V C -0.027 175.591 176.094 -0.792 0.000 1.158 192 V CA -0.128 61.853 62.300 -0.532 0.000 1.029 192 V CB 1.326 32.813 31.823 -0.560 0.000 1.057 192 V HN 1.334 nan 8.190 nan 0.000 0.436 193 G N 1.353 109.392 108.800 -1.269 0.000 2.347 193 G HA2 0.338 4.298 3.960 0.000 0.000 0.321 193 G HA3 0.338 4.298 3.960 0.000 0.000 0.321 193 G C -2.800 171.747 174.900 -0.588 0.000 1.412 193 G CA 0.084 44.571 45.100 -1.022 0.000 0.990 193 G HN 0.677 nan 8.290 nan 0.000 0.637 194 P HA 0.037 nan 4.420 nan 0.000 0.226 194 P C 0.892 178.121 177.300 -0.118 0.000 1.153 194 P CA 1.143 64.175 63.100 -0.113 0.000 0.777 194 P CB 0.256 31.949 31.700 -0.012 0.000 0.794 195 E N -0.572 119.533 120.200 -0.158 0.000 2.481 195 E HA 0.022 4.373 4.350 0.000 0.000 0.195 195 E C 0.646 177.166 176.600 -0.133 0.000 1.047 195 E CA -0.136 56.184 56.400 -0.133 0.000 0.867 195 E CB -0.631 28.969 29.700 -0.167 0.000 0.858 195 E HN 0.130 nan 8.360 nan 0.000 0.513 196 L N 1.433 122.553 121.223 -0.172 0.000 2.477 196 L HA 0.017 4.357 4.340 0.000 0.000 0.272 196 L C 0.640 177.467 176.870 -0.071 0.000 1.157 196 L CA 0.547 55.304 54.840 -0.137 0.000 0.889 196 L CB 0.697 42.640 42.059 -0.192 0.000 1.158 196 L HN -0.126 nan 8.230 nan 0.000 0.473 197 D N 3.187 123.565 120.400 -0.037 0.000 2.468 197 D HA 0.096 4.737 4.640 0.000 0.000 0.243 197 D C 0.112 176.425 176.300 0.020 0.000 0.994 197 D CA 1.409 55.406 54.000 -0.005 0.000 0.932 197 D CB 0.528 41.330 40.800 0.003 0.000 1.078 197 D HN 0.347 nan 8.370 nan 0.000 0.473 198 V N -2.421 117.508 119.914 0.025 0.000 3.181 198 V HA 0.661 4.781 4.120 0.000 0.000 0.308 198 V C -0.755 175.366 176.094 0.046 0.000 1.214 198 V CA -1.036 61.292 62.300 0.047 0.000 1.053 198 V CB 2.199 34.052 31.823 0.050 0.000 1.069 198 V HN -0.088 nan 8.190 nan 0.000 0.441 199 M N 1.478 121.116 119.600 0.063 0.000 2.602 199 M HA 0.962 5.442 4.480 0.000 0.000 0.312 199 M C -0.173 176.152 176.300 0.042 0.000 1.181 199 M CA -0.376 54.959 55.300 0.058 0.000 0.910 199 M CB 1.729 34.392 32.600 0.104 0.000 1.723 199 M HN 1.351 nan 8.290 nan 0.000 0.459 200 A N 1.940 124.770 122.820 0.017 0.000 2.602 200 A HA 0.913 5.233 4.320 0.000 0.000 0.290 200 A C -2.888 174.620 177.584 -0.127 0.000 1.114 200 A CA -1.429 50.573 52.037 -0.060 0.000 0.683 200 A CB 1.241 20.226 19.000 -0.026 0.000 1.281 200 A HN 0.506 nan 8.150 nan 0.000 0.416 201 P HA 0.304 nan 4.420 nan 0.000 0.267 201 P C 0.542 177.766 177.300 -0.126 0.000 1.209 201 P CA 0.833 63.774 63.100 -0.266 0.000 0.763 201 P CB 0.733 32.093 31.700 -0.566 0.000 0.816 202 G N 1.907 110.763 108.800 0.093 0.000 4.658 202 G HA2 0.311 4.271 3.960 0.000 0.000 0.279 202 G HA3 0.311 4.271 3.960 0.000 0.000 0.279 202 G C -0.776 174.314 174.900 0.317 0.000 0.997 202 G CA 0.019 45.248 45.100 0.216 0.000 0.765 202 G HN 0.384 nan 8.290 nan 0.000 0.442 203 V N 0.526 120.625 119.914 0.308 0.000 2.531 203 V HA 0.630 4.750 4.120 0.000 0.000 0.301 203 V C 0.817 177.124 176.094 0.356 0.000 1.034 203 V CA -0.175 62.317 62.300 0.319 0.000 0.865 203 V CB 1.406 33.369 31.823 0.232 0.000 0.995 203 V HN 0.487 nan 8.190 nan 0.000 0.424 204 S N 4.532 120.409 115.700 0.295 0.000 3.711 204 S HA -0.127 4.343 4.470 0.000 0.000 0.374 204 S C -0.185 174.635 174.600 0.366 0.000 0.969 204 S CA -0.016 58.358 58.200 0.290 0.000 1.198 204 S CB -0.908 62.434 63.200 0.238 0.000 0.903 204 S HN 0.490 nan 8.310 nan 0.000 0.493 205 I N 3.110 123.876 120.570 0.327 0.000 2.301 205 I HA 0.291 4.462 4.170 0.000 0.000 0.292 205 I C 0.885 177.185 176.117 0.305 0.000 1.046 205 I CA -0.178 61.290 61.300 0.281 0.000 1.282 205 I CB 1.044 39.230 38.000 0.310 0.000 1.409 205 I HN 0.402 nan 8.210 nan 0.000 0.484 206 Q N 3.983 123.898 119.800 0.191 0.000 2.313 206 Q HA 0.359 4.699 4.340 0.000 0.000 0.266 206 Q C 0.039 176.008 176.000 -0.052 0.000 0.989 206 Q CA 0.234 56.116 55.803 0.131 0.000 0.890 206 Q CB 1.923 30.719 28.738 0.097 0.000 1.200 206 Q HN 0.716 nan 8.270 nan 0.000 0.396 207 S N 0.394 115.975 115.700 -0.197 0.000 2.727 207 S HA 0.430 4.901 4.470 0.000 0.000 0.278 207 S C -1.106 173.328 174.600 -0.276 0.000 1.186 207 S CA -0.509 57.420 58.200 -0.452 0.000 0.836 207 S CB 0.966 63.450 63.200 -1.193 0.000 1.186 207 S HN 0.633 nan 8.310 nan 0.000 0.499 208 T N 1.417 115.759 114.554 -0.353 0.000 2.930 208 T HA 0.584 4.934 4.350 0.000 0.000 0.306 208 T C -0.174 174.310 174.700 -0.359 0.000 1.045 208 T CA -0.239 61.570 62.100 -0.485 0.000 1.134 208 T CB -0.200 68.195 68.868 -0.788 0.000 0.961 208 T HN 0.461 nan 8.240 nan 0.000 0.545 209 L N 3.072 124.148 121.223 -0.246 0.000 2.354 209 L HA 0.522 4.862 4.340 0.000 0.000 0.264 209 L C -2.470 174.397 176.870 -0.006 0.000 1.008 209 L CA -3.115 51.661 54.840 -0.107 0.000 0.819 209 L CB 2.554 44.568 42.059 -0.074 0.000 1.339 209 L HN 0.408 nan 8.230 nan 0.000 0.420 210 P HA 0.081 nan 4.420 nan 0.000 0.267 210 P C 0.368 177.658 177.300 -0.018 0.000 1.200 210 P CA 0.500 63.615 63.100 0.026 0.000 0.772 210 P CB 0.515 32.230 31.700 0.026 0.000 0.855 211 G N 2.264 111.035 108.800 -0.049 0.000 2.225 211 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 211 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 211 G C 0.410 175.201 174.900 -0.181 0.000 1.060 211 G CA 0.160 45.206 45.100 -0.091 0.000 0.833 211 G HN 0.787 nan 8.290 nan 0.000 0.498 212 N N -1.551 116.929 118.700 -0.367 0.000 2.714 212 N HA -0.184 4.556 4.740 0.000 0.000 0.253 212 N C 0.458 175.706 175.510 -0.436 0.000 1.024 212 N CA 1.950 54.593 53.050 -0.678 0.000 0.726 212 N CB -0.369 37.857 38.487 -0.434 0.000 0.908 212 N HN 0.780 nan 8.380 nan 0.000 0.542 213 K N 0.334 120.525 120.400 -0.349 0.000 2.331 213 K HA 0.602 4.922 4.320 0.000 0.000 0.238 213 K C -0.566 175.720 176.600 -0.523 0.000 1.058 213 K CA -0.351 55.785 56.287 -0.252 0.000 0.871 213 K CB 0.843 33.297 32.500 -0.077 0.000 1.292 213 K HN 0.172 nan 8.250 nan 0.000 0.470 214 Y N -1.667 118.680 120.300 0.078 0.000 2.562 214 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 214 Y C 0.313 176.237 175.900 0.041 0.000 1.045 214 Y CA -0.831 57.291 58.100 0.037 0.000 1.028 214 Y CB 2.912 41.390 38.460 0.030 0.000 1.297 214 Y HN 0.727 nan 8.280 nan 0.000 0.463 215 G N -0.045 108.866 108.800 0.186 0.000 2.547 215 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 215 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 215 G C -2.056 172.992 174.900 0.247 0.000 1.471 215 G CA -0.567 44.647 45.100 0.189 0.000 0.798 215 G HN 0.761 nan 8.290 nan 0.000 0.504 216 A N 0.375 123.360 122.820 0.276 0.000 2.252 216 A HA 0.747 5.067 4.320 0.000 0.000 0.309 216 A C -1.102 176.720 177.584 0.397 0.000 1.285 216 A CA -0.360 51.866 52.037 0.315 0.000 0.900 216 A CB 0.264 19.406 19.000 0.236 0.000 1.157 216 A HN 0.557 nan 8.150 nan 0.000 0.536 217 Y N 1.191 121.501 120.300 0.017 0.000 2.602 217 Y HA 0.487 5.037 4.550 0.000 0.000 0.330 217 Y C 0.363 176.240 175.900 -0.037 0.000 1.114 217 Y CA -1.959 56.031 58.100 -0.183 0.000 1.182 217 Y CB 1.805 39.855 38.460 -0.682 0.000 1.305 217 Y HN 0.670 nan 8.280 nan 0.000 0.502 218 N N 0.067 118.794 118.700 0.044 0.000 2.225 218 N HA 0.689 5.429 4.740 0.000 0.000 0.298 218 N C -0.732 174.716 175.510 -0.104 0.000 1.076 218 N CA -0.506 52.582 53.050 0.063 0.000 0.792 218 N CB 2.617 41.140 38.487 0.060 0.000 1.498 218 N HN 0.820 nan 8.380 nan 0.000 0.474 219 G N -0.774 108.040 108.800 0.023 0.000 2.350 219 G HA2 -0.024 3.936 3.960 0.000 0.000 0.305 219 G HA3 -0.024 3.936 3.960 0.000 0.000 0.305 219 G C 0.479 175.519 174.900 0.233 0.000 1.479 219 G CA -0.140 44.890 45.100 -0.116 0.000 0.949 219 G HN 0.424 nan 8.290 nan 0.000 0.651 220 T N -1.641 113.070 114.554 0.261 0.000 2.929 220 T HA -0.041 4.310 4.350 0.000 0.000 0.271 220 T C 2.362 177.159 174.700 0.161 0.000 1.085 220 T CA 2.247 64.477 62.100 0.218 0.000 1.125 220 T CB -0.143 68.827 68.868 0.170 0.000 0.874 220 T HN 0.559 nan 8.240 nan 0.000 0.494 221 S N 1.241 117.031 115.700 0.150 0.000 2.402 221 S HA -0.052 4.418 4.470 0.000 0.000 0.233 221 S C 1.774 176.458 174.600 0.140 0.000 1.030 221 S CA 1.479 59.784 58.200 0.175 0.000 1.003 221 S CB -0.409 62.975 63.200 0.306 0.000 0.813 221 S HN 0.388 nan 8.310 nan 0.000 0.477 222 M N 0.349 120.051 119.600 0.169 0.000 2.435 222 M HA 0.283 4.763 4.480 0.000 0.000 0.265 222 M C 2.059 178.534 176.300 0.291 0.000 1.104 222 M CA 0.584 56.014 55.300 0.217 0.000 1.140 222 M CB -0.695 32.059 32.600 0.257 0.000 1.372 222 M HN 0.275 nan 8.290 nan 0.000 0.456 223 A N -1.177 121.788 122.820 0.242 0.000 1.874 223 A HA -0.090 4.230 4.320 0.000 0.000 0.214 223 A C 2.333 180.050 177.584 0.223 0.000 1.189 223 A CA 1.796 53.968 52.037 0.226 0.000 0.615 223 A CB -1.134 17.945 19.000 0.132 0.000 0.830 223 A HN 0.401 nan 8.150 nan 0.000 0.443 224 S N 0.200 115.994 115.700 0.157 0.000 2.368 224 S HA -0.134 4.337 4.470 0.000 0.000 0.226 224 S C -0.056 174.607 174.600 0.106 0.000 1.044 224 S CA 1.989 60.259 58.200 0.117 0.000 1.062 224 S CB -0.884 62.376 63.200 0.100 0.000 0.931 224 S HN 0.507 nan 8.310 nan 0.000 0.440 225 P HA -0.071 nan 4.420 nan 0.000 0.225 225 P C 0.470 177.749 177.300 -0.035 0.000 1.148 225 P CA 1.278 64.383 63.100 0.008 0.000 0.779 225 P CB -0.308 31.364 31.700 -0.046 0.000 0.780 226 H N -0.316 118.763 119.070 0.015 0.000 2.353 226 H HA -0.076 4.480 4.556 0.000 0.000 0.300 226 H C 2.045 177.383 175.328 0.016 0.000 1.090 226 H CA 1.480 57.530 56.048 0.005 0.000 1.327 226 H CB -0.922 28.836 29.762 -0.006 0.000 1.383 226 H HN -0.084 nan 8.280 nan 0.000 0.508 227 V N 0.420 120.422 119.914 0.148 0.000 2.379 227 V HA -0.193 3.927 4.120 0.000 0.000 0.245 227 V C 2.555 178.691 176.094 0.071 0.000 1.044 227 V CA 1.444 63.801 62.300 0.095 0.000 1.036 227 V CB -0.957 30.916 31.823 0.083 0.000 0.664 227 V HN 0.564 nan 8.190 nan 0.000 0.453 228 A N 0.855 123.713 122.820 0.064 0.000 1.877 228 A HA -0.112 4.209 4.320 0.000 0.000 0.216 228 A C 2.437 180.051 177.584 0.049 0.000 1.186 228 A CA 2.052 54.123 52.037 0.057 0.000 0.620 228 A CB -1.337 17.696 19.000 0.054 0.000 0.822 228 A HN 0.516 nan 8.150 nan 0.000 0.443 229 G N -0.524 108.295 108.800 0.031 0.000 2.440 229 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 229 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 229 G C 1.752 176.680 174.900 0.047 0.000 1.154 229 G CA 1.592 46.708 45.100 0.026 0.000 0.767 229 G HN 0.839 nan 8.290 nan 0.000 0.552 230 A N 1.219 124.070 122.820 0.052 0.000 1.902 230 A HA 0.233 4.553 4.320 0.000 0.000 0.217 230 A C 2.839 180.456 177.584 0.056 0.000 1.181 230 A CA 2.310 54.378 52.037 0.052 0.000 0.623 230 A CB -0.842 18.190 19.000 0.053 0.000 0.818 230 A HN 0.855 nan 8.150 nan 0.000 0.443 231 A N -0.136 122.720 122.820 0.061 0.000 1.940 231 A HA 0.101 4.421 4.320 0.000 0.000 0.219 231 A C 2.487 180.111 177.584 0.067 0.000 1.176 231 A CA 2.226 54.304 52.037 0.070 0.000 0.631 231 A CB -0.972 18.070 19.000 0.069 0.000 0.814 231 A HN 1.089 nan 8.150 nan 0.000 0.446 232 A N -0.363 122.494 122.820 0.061 0.000 1.930 232 A HA 0.007 4.327 4.320 0.000 0.000 0.217 232 A C 2.161 179.775 177.584 0.049 0.000 1.175 232 A CA 1.378 53.450 52.037 0.058 0.000 0.627 232 A CB -0.552 18.485 19.000 0.062 0.000 0.815 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 L N -0.654 120.602 121.223 0.055 0.000 2.017 233 L HA -0.204 4.137 4.340 0.000 0.000 0.208 233 L C 2.509 179.373 176.870 -0.010 0.000 1.073 233 L CA 1.456 56.329 54.840 0.054 0.000 0.745 233 L CB -0.549 41.549 42.059 0.065 0.000 0.894 233 L HN 0.375 nan 8.230 nan 0.000 0.432 234 I N -0.381 120.192 120.570 0.005 0.000 2.226 234 I HA -0.315 3.856 4.170 0.000 0.000 0.245 234 I C 2.421 178.489 176.117 -0.083 0.000 1.100 234 I CA 1.324 62.616 61.300 -0.014 0.000 1.374 234 I CB -0.186 37.880 38.000 0.110 0.000 1.057 234 I HN 0.208 nan 8.210 nan 0.000 0.413 235 L N 0.319 121.536 121.223 -0.011 0.000 2.131 235 L HA -0.193 4.147 4.340 0.000 0.000 0.210 235 L C 2.769 179.583 176.870 -0.093 0.000 1.092 235 L CA 1.564 56.392 54.840 -0.021 0.000 0.759 235 L CB -0.599 41.485 42.059 0.041 0.000 0.903 235 L HN 0.378 nan 8.230 nan 0.000 0.435 236 S N -0.511 115.140 115.700 -0.081 0.000 2.402 236 S HA -0.236 4.235 4.470 0.000 0.000 0.229 236 S C 1.992 176.417 174.600 -0.292 0.000 1.021 236 S CA 1.125 59.285 58.200 -0.066 0.000 0.974 236 S CB -0.191 63.051 63.200 0.069 0.000 0.800 236 S HN 0.388 nan 8.310 nan 0.000 0.484 237 K N 0.443 120.457 120.400 -0.644 0.000 2.186 237 K HA 0.018 4.338 4.320 0.000 0.000 0.202 237 K C 0.103 176.000 176.600 -1.172 0.000 1.052 237 K CA 0.702 56.172 56.287 -1.362 0.000 0.965 237 K CB 0.099 31.762 32.500 -1.396 0.000 0.746 237 K HN 0.491 nan 8.250 nan 0.000 0.457 238 H N -0.045 118.614 119.070 -0.686 0.000 2.380 238 H HA 0.184 4.740 4.556 0.000 0.000 0.231 238 H C -2.318 172.761 175.328 -0.414 0.000 1.415 238 H CA -1.788 53.784 56.048 -0.793 0.000 1.433 238 H CB 1.604 30.236 29.762 -1.882 0.000 1.544 238 H HN 0.127 nan 8.280 nan 0.000 0.503 239 P HA -0.122 nan 4.420 nan 0.000 0.225 239 P C 1.051 178.372 177.300 0.035 0.000 1.148 239 P CA 1.039 64.112 63.100 -0.043 0.000 0.779 239 P CB 0.286 31.963 31.700 -0.037 0.000 0.780 240 N N -2.641 116.100 118.700 0.068 0.000 2.273 240 N HA -0.016 4.724 4.740 0.000 0.000 0.231 240 N C -0.629 175.063 175.510 0.304 0.000 1.134 240 N CA -0.515 52.623 53.050 0.146 0.000 0.856 240 N CB -0.575 37.978 38.487 0.111 0.000 1.068 240 N HN -0.049 nan 8.380 nan 0.000 0.510 241 W N 2.487 123.815 121.300 0.045 0.000 2.238 241 W HA 0.313 4.973 4.660 0.000 0.000 0.321 241 W C 0.987 177.515 176.519 0.014 0.000 1.293 241 W CA -0.912 56.446 57.345 0.021 0.000 1.204 241 W CB 0.426 29.893 29.460 0.012 0.000 1.167 241 W HN -0.019 nan 8.180 nan 0.000 0.553 242 T N 0.201 114.855 114.554 0.168 0.000 2.788 242 T HA 0.005 4.355 4.350 0.000 0.000 0.287 242 T C 1.401 176.151 174.700 0.084 0.000 1.007 242 T CA -0.173 61.982 62.100 0.091 0.000 1.005 242 T CB 0.708 69.593 68.868 0.028 0.000 1.012 242 T HN 0.458 nan 8.240 nan 0.000 0.530 243 N N 0.998 119.733 118.700 0.058 0.000 2.104 243 N HA -0.170 4.570 4.740 0.000 0.000 0.190 243 N C 1.551 177.072 175.510 0.019 0.000 1.024 243 N CA 2.115 55.194 53.050 0.048 0.000 0.853 243 N CB -1.856 36.654 38.487 0.038 0.000 1.008 243 N HN 0.702 nan 8.380 nan 0.000 0.424 244 T N 0.556 115.107 114.554 -0.004 0.000 2.665 244 T HA -0.258 4.092 4.350 0.000 0.000 0.268 244 T C 1.839 176.493 174.700 -0.076 0.000 1.035 244 T CA 2.123 64.203 62.100 -0.033 0.000 1.151 244 T CB -0.370 68.473 68.868 -0.041 0.000 0.862 244 T HN 0.420 nan 8.240 nan 0.000 0.438 245 Q N 0.840 120.571 119.800 -0.115 0.000 2.123 245 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 245 Q C 2.181 178.063 176.000 -0.197 0.000 0.966 245 Q CA 1.165 56.809 55.803 -0.265 0.000 0.845 245 Q CB -0.625 27.823 28.738 -0.483 0.000 0.907 245 Q HN 0.382 nan 8.270 nan 0.000 0.439 246 V N 0.940 120.860 119.914 0.011 0.000 2.343 246 V HA -0.255 3.866 4.120 0.000 0.000 0.247 246 V C 2.534 178.635 176.094 0.010 0.000 1.051 246 V CA 2.230 64.595 62.300 0.108 0.000 1.036 246 V CB -0.698 31.216 31.823 0.152 0.000 0.654 246 V HN 0.439 nan 8.190 nan 0.000 0.451 247 R N 0.866 121.360 120.500 -0.010 0.000 2.066 247 R HA -0.158 4.182 4.340 0.000 0.000 0.232 247 R C 2.575 178.841 176.300 -0.057 0.000 1.131 247 R CA 1.934 58.023 56.100 -0.017 0.000 0.955 247 R CB -0.371 29.926 30.300 -0.006 0.000 0.851 247 R HN 0.664 nan 8.270 nan 0.000 0.432 248 S N 0.247 115.891 115.700 -0.093 0.000 2.382 248 S HA -0.182 4.288 4.470 0.000 0.000 0.228 248 S C 2.124 176.594 174.600 -0.217 0.000 1.027 248 S CA 1.279 59.407 58.200 -0.120 0.000 0.991 248 S CB -0.519 62.609 63.200 -0.120 0.000 0.823 248 S HN 0.551 nan 8.310 nan 0.000 0.469 249 S N 2.623 118.136 115.700 -0.311 0.000 2.370 249 S HA -0.035 4.435 4.470 0.000 0.000 0.226 249 S C 1.886 176.267 174.600 -0.365 0.000 1.033 249 S CA 1.194 59.037 58.200 -0.596 0.000 1.011 249 S CB -0.910 62.040 63.200 -0.416 0.000 0.852 249 S HN 0.515 nan 8.310 nan 0.000 0.457 250 L N 1.144 122.271 121.223 -0.160 0.000 2.044 250 L HA -0.012 4.328 4.340 0.000 0.000 0.205 250 L C 2.980 179.819 176.870 -0.051 0.000 1.075 250 L CA 1.645 56.441 54.840 -0.074 0.000 0.747 250 L CB -0.554 41.496 42.059 -0.015 0.000 0.903 250 L HN 0.370 nan 8.230 nan 0.000 0.435 251 E N 0.176 120.350 120.200 -0.043 0.000 2.077 251 E HA -0.205 4.145 4.350 0.000 0.000 0.193 251 E C 1.590 178.210 176.600 0.033 0.000 0.989 251 E CA 1.390 57.801 56.400 0.018 0.000 0.800 251 E CB -0.218 29.493 29.700 0.017 0.000 0.746 251 E HN 0.581 nan 8.360 nan 0.000 0.452 252 N N -0.147 118.483 118.700 -0.117 0.000 2.467 252 N HA -0.048 4.693 4.740 0.000 0.000 0.184 252 N C 0.828 175.995 175.510 -0.571 0.000 1.106 252 N CA 1.035 53.925 53.050 -0.265 0.000 0.892 252 N CB 0.366 38.752 38.487 -0.167 0.000 0.969 252 N HN 0.130 nan 8.380 nan 0.000 0.454 253 T N -2.718 111.655 114.554 -0.302 0.000 3.170 253 T HA 0.054 4.404 4.350 0.000 0.000 0.288 253 T C 0.674 175.411 174.700 0.063 0.000 0.992 253 T CA -0.568 61.430 62.100 -0.169 0.000 0.909 253 T CB -0.240 68.568 68.868 -0.099 0.000 1.133 253 T HN -0.016 nan 8.240 nan 0.000 0.530 254 T N 1.057 115.728 114.554 0.195 0.000 2.855 254 T HA 0.253 4.604 4.350 0.000 0.000 0.322 254 T C 0.171 175.049 174.700 0.298 0.000 1.088 254 T CA -0.164 62.075 62.100 0.232 0.000 1.104 254 T CB 0.329 69.326 68.868 0.215 0.000 0.996 254 T HN 0.150 nan 8.240 nan 0.000 0.549 255 T N 3.605 118.257 114.554 0.163 0.000 2.723 255 T HA 0.218 4.569 4.350 0.000 0.000 0.297 255 T C 0.511 175.244 174.700 0.056 0.000 0.925 255 T CA -0.677 61.500 62.100 0.129 0.000 1.030 255 T CB 0.236 69.156 68.868 0.086 0.000 0.905 255 T HN 0.419 nan 8.240 nan 0.000 0.502 256 K N 4.016 124.418 120.400 0.003 0.000 2.382 256 K HA 0.297 4.617 4.320 0.000 0.000 0.275 256 K C 0.299 176.840 176.600 -0.099 0.000 1.009 256 K CA -0.066 56.175 56.287 -0.077 0.000 0.970 256 K CB 1.064 33.473 32.500 -0.152 0.000 0.934 256 K HN 0.501 nan 8.250 nan 0.000 0.479 257 L N 0.539 121.664 121.223 -0.163 0.000 2.679 257 L HA 0.340 4.681 4.340 0.000 0.000 0.217 257 L C 1.439 178.044 176.870 -0.442 0.000 1.659 257 L CA -0.348 54.262 54.840 -0.383 0.000 2.908 257 L CB -0.390 41.320 42.059 -0.581 0.000 2.698 257 L HN 0.734 nan 8.230 nan 0.000 0.828 258 G N -1.128 107.189 108.800 -0.806 0.000 2.582 258 G HA2 0.042 4.002 3.960 0.000 0.000 0.232 258 G HA3 0.042 4.002 3.960 0.000 0.000 0.232 258 G C -0.771 174.192 174.900 0.105 0.000 1.458 258 G CA -0.354 44.596 45.100 -0.250 0.000 1.062 258 G HN 0.445 nan 8.290 nan 0.000 0.566 259 D N -0.420 120.136 120.400 0.259 0.000 2.525 259 D HA -0.067 4.573 4.640 0.000 0.000 0.235 259 D C 1.904 178.408 176.300 0.339 0.000 1.137 259 D CA 0.681 54.858 54.000 0.294 0.000 0.868 259 D CB 0.876 41.913 40.800 0.396 0.000 1.180 259 D HN 0.252 nan 8.370 nan 0.000 0.465 260 S N 3.504 119.328 115.700 0.206 0.000 2.474 260 S HA -0.195 4.275 4.470 0.000 0.000 0.235 260 S C 1.870 176.532 174.600 0.103 0.000 0.997 260 S CA 0.168 58.458 58.200 0.150 0.000 0.949 260 S CB -0.356 62.894 63.200 0.084 0.000 0.766 260 S HN 0.633 nan 8.310 nan 0.000 0.517 261 F N 1.353 121.257 119.950 -0.075 0.000 2.216 261 F HA -0.005 4.522 4.527 0.000 0.000 0.300 261 F C 1.598 177.140 175.800 -0.430 0.000 1.085 261 F CA 1.172 58.997 58.000 -0.292 0.000 1.326 261 F CB -0.101 38.624 39.000 -0.459 0.000 1.027 261 F HN 0.172 nan 8.300 nan 0.000 0.497 262 Y N -3.118 117.264 120.300 0.137 0.000 2.524 262 Y HA 0.094 4.644 4.550 0.000 0.000 0.270 262 Y C 0.945 176.643 175.900 -0.337 0.000 1.094 262 Y CA 0.549 58.587 58.100 -0.103 0.000 1.276 262 Y CB -0.264 38.162 38.460 -0.057 0.000 1.130 262 Y HN -0.001 nan 8.280 nan 0.000 0.536 263 Y N -0.839 119.537 120.300 0.126 0.000 2.527 263 Y HA 0.395 4.945 4.550 0.000 0.000 0.247 263 Y C 1.713 177.622 175.900 0.016 0.000 1.138 263 Y CA -0.196 57.942 58.100 0.063 0.000 1.228 263 Y CB 0.400 38.903 38.460 0.071 0.000 1.252 263 Y HN 0.106 nan 8.280 nan 0.000 0.531 264 G N 1.429 110.286 108.800 0.095 0.000 2.627 264 G HA2 -0.426 3.535 3.960 0.000 0.000 0.312 264 G HA3 -0.426 3.535 3.960 0.000 0.000 0.312 264 G C 0.986 175.935 174.900 0.083 0.000 1.299 264 G CA 0.841 45.974 45.100 0.054 0.000 0.989 264 G HN 0.398 nan 8.290 nan 0.000 0.547 265 K N 1.830 122.269 120.400 0.066 0.000 2.487 265 K HA 0.424 4.744 4.320 0.000 0.000 0.192 265 K C 1.267 177.900 176.600 0.056 0.000 1.027 265 K CA 0.879 57.197 56.287 0.052 0.000 1.054 265 K CB -0.042 32.511 32.500 0.089 0.000 0.824 265 K HN 1.733 nan 8.250 nan 0.000 0.510 266 G N 1.221 110.080 108.800 0.098 0.000 2.447 266 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 266 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 266 G C -1.604 173.358 174.900 0.103 0.000 1.261 266 G CA -0.855 44.305 45.100 0.100 0.000 1.000 266 G HN 0.077 nan 8.290 nan 0.000 0.515 267 L N 1.393 122.668 121.223 0.086 0.000 2.367 267 L HA 0.672 5.012 4.340 0.000 0.000 0.275 267 L C 1.236 178.143 176.870 0.063 0.000 1.129 267 L CA -0.401 54.481 54.840 0.071 0.000 0.839 267 L CB 0.404 42.496 42.059 0.056 0.000 1.133 267 L HN 0.920 nan 8.230 nan 0.000 0.453 268 I N 2.029 122.628 120.570 0.049 0.000 2.813 268 I HA 0.233 4.403 4.170 0.000 0.000 0.287 268 I C -0.028 176.102 176.117 0.022 0.000 1.196 268 I CA 0.189 61.512 61.300 0.039 0.000 1.421 268 I CB 0.267 38.290 38.000 0.037 0.000 1.365 268 I HN 0.772 nan 8.210 nan 0.000 0.591 269 N N 4.974 123.678 118.700 0.007 0.000 2.609 269 N HA 0.144 4.884 4.740 0.000 0.000 0.268 269 N C -0.079 175.411 175.510 -0.033 0.000 1.106 269 N CA -0.612 52.423 53.050 -0.026 0.000 0.823 269 N CB 1.768 40.225 38.487 -0.050 0.000 1.263 269 N HN 0.682 nan 8.380 nan 0.000 0.533 270 V N 3.521 123.420 119.914 -0.025 0.000 2.667 270 V HA -0.129 3.991 4.120 0.000 0.000 0.252 270 V C 2.167 178.247 176.094 -0.023 0.000 1.065 270 V CA 2.102 64.393 62.300 -0.015 0.000 1.083 270 V CB -0.302 31.517 31.823 -0.007 0.000 0.692 270 V HN 0.785 nan 8.190 nan 0.000 0.468 271 Q N 0.046 119.815 119.800 -0.051 0.000 2.030 271 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 271 Q C 2.214 178.190 176.000 -0.040 0.000 0.986 271 Q CA 2.474 58.245 55.803 -0.053 0.000 0.843 271 Q CB -0.404 28.285 28.738 -0.081 0.000 0.904 271 Q HN 0.694 nan 8.270 nan 0.000 0.420 272 A N 0.563 123.334 122.820 -0.082 0.000 1.930 272 A HA -0.050 4.270 4.320 0.000 0.000 0.217 272 A C 2.263 179.889 177.584 0.070 0.000 1.175 272 A CA 1.533 53.546 52.037 -0.040 0.000 0.627 272 A CB -0.885 18.046 19.000 -0.114 0.000 0.815 272 A HN 0.577 nan 8.150 nan 0.000 0.443 273 A N -0.365 122.465 122.820 0.017 0.000 1.972 273 A HA 0.211 4.531 4.320 0.000 0.000 0.219 273 A C 2.181 179.885 177.584 0.200 0.000 1.169 273 A CA 1.792 53.822 52.037 -0.011 0.000 0.635 273 A CB -0.625 18.357 19.000 -0.030 0.000 0.810 273 A HN 1.088 nan 8.150 nan 0.000 0.446 274 A N -1.410 121.505 122.820 0.158 0.000 2.275 274 A HA 0.272 4.592 4.320 0.000 0.000 0.212 274 A C 0.927 178.615 177.584 0.173 0.000 1.201 274 A CA -0.121 52.011 52.037 0.159 0.000 0.843 274 A CB -0.053 18.958 19.000 0.018 0.000 0.873 274 A HN 0.436 nan 8.150 nan 0.000 0.492 275 Q N -0.418 119.483 119.800 0.169 0.000 2.318 275 Q HA 0.174 4.514 4.340 0.000 0.000 0.222 275 Q C 0.723 176.708 176.000 -0.026 0.000 1.003 275 Q CA -0.322 55.488 55.803 0.013 0.000 0.936 275 Q CB 0.236 29.002 28.738 0.048 0.000 1.204 275 Q HN 0.559 nan 8.270 nan 0.000 0.524 276 H N 0.124 119.157 119.070 -0.062 0.000 2.321 276 H HA -0.054 4.502 4.556 0.000 0.000 0.300 276 H C 0.076 174.980 175.328 -0.706 0.000 1.087 276 H CA 1.195 57.044 56.048 -0.332 0.000 1.319 276 H CB 0.134 29.581 29.762 -0.526 0.000 1.379 276 H HN 0.495 nan 8.280 nan 0.000 0.501 277 H N -0.265 118.734 119.070 -0.117 0.000 2.476 277 H HA 0.314 4.870 4.556 0.000 0.000 0.328 277 H C -0.408 174.813 175.328 -0.178 0.000 1.073 277 H CA -0.387 55.556 56.048 -0.176 0.000 1.229 277 H CB 0.870 30.651 29.762 0.032 0.000 1.432 277 H HN 0.292 nan 8.280 nan 0.000 0.477 278 H N 3.184 122.341 119.070 0.146 0.000 2.466 278 H HA 0.303 4.859 4.556 0.000 0.000 0.338 278 H C -0.188 175.156 175.328 0.027 0.000 1.091 278 H CA -0.833 55.216 56.048 0.003 0.000 1.207 278 H CB 1.037 30.766 29.762 -0.056 0.000 1.466 278 H HN 0.733 nan 8.280 nan 0.000 0.493 279 H N 0.424 119.546 119.070 0.086 0.000 3.017 279 H HA 0.263 4.819 4.556 0.000 0.000 0.346 279 H C -0.960 174.317 175.328 -0.085 0.000 1.286 279 H CA -1.007 55.006 56.048 -0.058 0.000 1.120 279 H CB 0.975 30.708 29.762 -0.048 0.000 1.860 279 H HN 0.610 nan 8.280 nan 0.000 0.542 280 H N 1.118 120.291 119.070 0.171 0.000 2.629 280 H HA 0.218 4.775 4.556 0.000 0.000 0.357 280 H C 0.298 175.697 175.328 0.118 0.000 1.121 280 H CA 0.217 56.350 56.048 0.141 0.000 1.406 280 H CB 0.938 30.759 29.762 0.099 0.000 1.456 280 H HN 0.555 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.192 119.070 0.203 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.142 56.048 0.157 0.000 1.023 281 H CB 0.000 29.822 29.762 0.099 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496