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 1st2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNXD VINXSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SXASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 Q N 0.827 120.592 119.800 -0.057 0.000 2.241 2 Q HA 0.602 4.941 4.340 -0.002 0.000 0.254 2 Q C -0.336 175.627 176.000 -0.062 0.000 0.917 2 Q CA 0.095 55.853 55.803 -0.075 0.000 0.919 2 Q CB 1.127 29.837 28.738 -0.048 0.000 1.237 2 Q HN 0.950 nan 8.270 nan 0.000 0.434 3 S N 1.434 117.085 115.700 -0.082 0.000 2.621 3 S HA 0.613 5.082 4.470 -0.002 0.000 0.302 3 S C -0.650 173.936 174.600 -0.022 0.000 1.093 3 S CA -0.845 57.329 58.200 -0.043 0.000 1.017 3 S CB 1.752 64.925 63.200 -0.045 0.000 1.077 3 S HN 0.417 nan 8.310 nan 0.000 0.517 4 V N 3.285 123.208 119.914 0.014 0.000 2.318 4 V HA 0.378 4.497 4.120 -0.002 0.000 0.271 4 V C -2.239 173.889 176.094 0.057 0.000 1.030 4 V CA -1.665 60.657 62.300 0.036 0.000 0.844 4 V CB 0.448 32.302 31.823 0.052 0.000 1.015 4 V HN 0.809 nan 8.190 nan 0.000 0.460 5 P HA -0.007 nan 4.420 nan 0.000 0.267 5 P C 0.333 177.707 177.300 0.123 0.000 1.200 5 P CA -0.007 63.149 63.100 0.093 0.000 0.772 5 P CB 0.548 32.294 31.700 0.077 0.000 0.855 6 Y N 2.531 122.868 120.300 0.062 0.000 2.181 6 Y HA -0.141 4.407 4.550 -0.002 0.000 0.288 6 Y C 2.384 178.322 175.900 0.064 0.000 1.146 6 Y CA 2.436 60.568 58.100 0.053 0.000 1.164 6 Y CB -1.024 37.461 38.460 0.041 0.000 0.982 6 Y HN 0.492 nan 8.280 nan 0.000 0.515 7 G N -0.524 108.236 108.800 -0.066 0.000 2.475 7 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.220 7 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.220 7 G C 1.749 176.607 174.900 -0.069 0.000 1.125 7 G CA 1.487 46.527 45.100 -0.100 0.000 0.755 7 G HN 0.384 nan 8.290 nan 0.000 0.565 8 V N 0.621 120.552 119.914 0.029 0.000 2.307 8 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 8 V C 3.084 179.119 176.094 -0.097 0.000 1.045 8 V CA 2.221 64.541 62.300 0.033 0.000 1.024 8 V CB -0.451 31.402 31.823 0.050 0.000 0.651 8 V HN 0.376 nan 8.190 nan 0.000 0.449 9 S N -0.815 114.767 115.700 -0.197 0.000 2.368 9 S HA -0.273 4.196 4.470 -0.002 0.000 0.224 9 S C 2.009 176.410 174.600 -0.333 0.000 1.029 9 S CA 1.741 59.797 58.200 -0.241 0.000 0.988 9 S CB -0.344 62.712 63.200 -0.240 0.000 0.838 9 S HN 0.695 nan 8.310 nan 0.000 0.462 10 Q N 0.882 120.328 119.800 -0.591 0.000 2.297 10 Q HA -0.124 4.215 4.340 -0.002 0.000 0.208 10 Q C 1.678 177.556 176.000 -0.203 0.000 0.981 10 Q CA 1.372 56.899 55.803 -0.461 0.000 0.876 10 Q CB -0.248 28.152 28.738 -0.563 0.000 0.921 10 Q HN 0.807 nan 8.270 nan 0.000 0.446 11 I N -3.834 116.646 120.570 -0.151 0.000 3.956 11 I HA 0.246 4.414 4.170 -0.002 0.000 0.333 11 I C -0.300 175.780 176.117 -0.062 0.000 1.302 11 I CA -0.286 60.970 61.300 -0.074 0.000 1.122 11 I CB 0.329 38.310 38.000 -0.031 0.000 1.013 11 I HN -0.028 nan 8.210 nan 0.000 0.405 12 K N 0.631 120.978 120.400 -0.089 0.000 3.230 12 K HA -0.230 4.089 4.320 -0.002 0.000 0.285 12 K C 1.268 177.798 176.600 -0.117 0.000 1.196 12 K CA 0.447 56.684 56.287 -0.084 0.000 0.838 12 K CB -1.902 30.569 32.500 -0.049 0.000 1.262 12 K HN 0.625 nan 8.250 nan 0.000 0.492 13 A N 0.572 123.301 122.820 -0.153 0.000 1.908 13 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 13 A C -0.579 176.646 177.584 -0.597 0.000 1.181 13 A CA 1.544 53.408 52.037 -0.287 0.000 0.627 13 A CB -0.784 18.116 19.000 -0.166 0.000 0.818 13 A HN 0.274 nan 8.150 nan 0.000 0.445 14 P HA -0.157 nan 4.420 nan 0.000 0.218 14 P C 1.606 178.789 177.300 -0.195 0.000 1.146 14 P CA 1.796 64.686 63.100 -0.351 0.000 0.813 14 P CB -0.084 31.553 31.700 -0.106 0.000 0.778 15 A N -0.767 121.965 122.820 -0.146 0.000 1.930 15 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 15 A C 2.106 179.678 177.584 -0.020 0.000 1.175 15 A CA 1.218 53.223 52.037 -0.053 0.000 0.627 15 A CB -1.395 17.584 19.000 -0.035 0.000 0.815 15 A HN 0.071 nan 8.150 nan 0.000 0.443 16 L N -0.706 120.486 121.223 -0.051 0.000 2.027 16 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 16 L C 2.528 179.492 176.870 0.157 0.000 1.074 16 L CA 1.791 56.674 54.840 0.071 0.000 0.745 16 L CB -1.720 40.377 42.059 0.062 0.000 0.898 16 L HN 0.478 nan 8.230 nan 0.000 0.433 17 H N 0.074 119.171 119.070 0.044 0.000 2.319 17 H HA -0.110 4.445 4.556 -0.001 0.000 0.297 17 H C 2.364 177.685 175.328 -0.012 0.000 1.097 17 H CA 1.553 57.606 56.048 0.008 0.000 1.285 17 H CB -0.717 29.046 29.762 0.002 0.000 1.368 17 H HN 0.308 nan 8.280 nan 0.000 0.495 18 S N 0.581 116.349 115.700 0.113 0.000 2.515 18 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 18 S C 1.795 176.412 174.600 0.029 0.000 0.987 18 S CA 0.629 58.861 58.200 0.052 0.000 0.936 18 S CB -0.017 63.206 63.200 0.037 0.000 0.766 18 S HN 0.503 nan 8.310 nan 0.000 0.528 19 Q N 0.350 120.181 119.800 0.051 0.000 2.398 19 Q HA 0.254 4.593 4.340 -0.002 0.000 0.204 19 Q C 1.113 177.034 176.000 -0.131 0.000 0.932 19 Q CA 0.416 56.248 55.803 0.050 0.000 0.916 19 Q CB 0.328 29.194 28.738 0.212 0.000 1.024 19 Q HN 0.673 nan 8.270 nan 0.000 0.504 20 G N 0.094 108.790 108.800 -0.175 0.000 2.151 20 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.156 20 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.156 20 G C -0.896 173.636 174.900 -0.614 0.000 1.017 20 G CA -0.669 44.206 45.100 -0.375 0.000 0.686 20 G HN 0.191 nan 8.290 nan 0.000 0.503 21 Y N 0.776 121.088 120.300 0.020 0.000 2.338 21 Y HA 0.558 5.107 4.550 -0.001 0.000 0.328 21 Y C 1.137 177.084 175.900 0.078 0.000 0.965 21 Y CA -0.187 57.917 58.100 0.007 0.000 1.208 21 Y CB 2.099 40.535 38.460 -0.040 0.000 1.132 21 Y HN 0.281 nan 8.280 nan 0.000 0.469 22 T N -1.987 112.635 114.554 0.114 0.000 3.170 22 T HA 0.426 4.775 4.350 -0.002 0.000 0.288 22 T C 1.173 175.902 174.700 0.049 0.000 0.992 22 T CA 0.112 62.243 62.100 0.052 0.000 0.909 22 T CB 0.199 68.997 68.868 -0.118 0.000 1.133 22 T HN 1.002 nan 8.240 nan 0.000 0.530 23 G N 1.291 110.140 108.800 0.083 0.000 2.159 23 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.227 23 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.227 23 G C 0.129 175.057 174.900 0.048 0.000 0.986 23 G CA -0.223 44.915 45.100 0.063 0.000 0.651 23 G HN 0.671 nan 8.290 nan 0.000 0.523 24 S N 0.331 116.055 115.700 0.040 0.000 2.593 24 S HA 0.257 4.725 4.470 -0.002 0.000 0.300 24 S C 1.278 175.902 174.600 0.039 0.000 1.267 24 S CA 0.982 59.199 58.200 0.029 0.000 1.065 24 S CB -0.002 63.208 63.200 0.017 0.000 0.807 24 S HN 0.809 nan 8.310 nan 0.000 0.499 25 N N -1.315 117.411 118.700 0.043 0.000 2.909 25 N HA -0.161 4.578 4.740 -0.002 0.000 0.242 25 N C -0.787 174.759 175.510 0.060 0.000 0.975 25 N CA 0.386 53.466 53.050 0.049 0.000 0.921 25 N CB -1.075 37.433 38.487 0.036 0.000 1.112 25 N HN 0.321 nan 8.380 nan 0.000 0.581 26 V N 1.587 121.541 119.914 0.067 0.000 2.394 26 V HA 0.231 4.350 4.120 -0.002 0.000 0.282 26 V C 0.355 176.513 176.094 0.107 0.000 1.031 26 V CA -0.436 61.906 62.300 0.070 0.000 0.881 26 V CB 1.668 33.525 31.823 0.057 0.000 0.982 26 V HN 0.035 nan 8.190 nan 0.000 0.451 27 K N 4.072 124.530 120.400 0.096 0.000 2.262 27 K HA 0.555 4.874 4.320 -0.002 0.000 0.282 27 K C -0.966 175.705 176.600 0.118 0.000 1.066 27 K CA -0.429 55.940 56.287 0.137 0.000 0.901 27 K CB 1.511 33.992 32.500 -0.031 0.000 1.089 27 K HN 0.455 nan 8.250 nan 0.000 0.476 28 V N 2.214 122.254 119.914 0.210 0.000 2.398 28 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 28 V C -0.002 176.242 176.094 0.251 0.000 1.026 28 V CA -1.038 61.369 62.300 0.179 0.000 0.868 28 V CB 1.391 33.301 31.823 0.144 0.000 0.982 28 V HN 0.846 nan 8.190 nan 0.000 0.443 29 A N 4.648 127.585 122.820 0.195 0.000 2.260 29 A HA 0.707 5.026 4.320 -0.002 0.000 0.308 29 A C -0.394 177.287 177.584 0.162 0.000 1.254 29 A CA -0.436 51.738 52.037 0.228 0.000 0.874 29 A CB 0.849 19.982 19.000 0.223 0.000 1.153 29 A HN 0.700 nan 8.150 nan 0.000 0.527 30 V N 5.100 125.098 119.914 0.140 0.000 2.334 30 V HA 0.180 4.299 4.120 -0.002 0.000 0.267 30 V C 0.058 176.202 176.094 0.083 0.000 1.040 30 V CA 0.044 62.403 62.300 0.098 0.000 0.866 30 V CB 0.494 32.363 31.823 0.077 0.000 1.019 30 V HN 0.720 nan 8.190 nan 0.000 0.468 31 I N 5.255 125.880 120.570 0.091 0.000 2.276 31 I HA 0.385 4.554 4.170 -0.002 0.000 0.290 31 I C 0.218 176.389 176.117 0.091 0.000 1.109 31 I CA 0.447 61.796 61.300 0.081 0.000 1.229 31 I CB 0.201 38.260 38.000 0.098 0.000 1.452 31 I HN 0.664 nan 8.210 nan 0.000 0.497 32 D N 2.288 122.733 120.400 0.076 0.000 3.703 32 D HA 0.139 4.778 4.640 -0.002 0.000 0.315 32 D C 0.673 177.018 176.300 0.076 0.000 1.464 32 D CA -0.055 54.011 54.000 0.109 0.000 0.982 32 D CB 1.314 42.207 40.800 0.156 0.000 1.391 32 D HN 0.256 nan 8.370 nan 0.000 0.625 33 S N -0.175 115.583 115.700 0.097 0.000 2.634 33 S HA 0.484 4.953 4.470 -0.002 0.000 0.221 33 S C 0.867 175.482 174.600 0.025 0.000 0.952 33 S CA 0.949 59.187 58.200 0.064 0.000 0.930 33 S CB -0.087 63.168 63.200 0.091 0.000 0.780 33 S HN 0.915 nan 8.310 nan 0.000 0.498 34 G N 0.668 109.468 108.800 -0.000 0.000 2.592 34 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.684 34 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.684 34 G C -1.055 173.846 174.900 0.002 0.000 1.291 34 G CA -0.603 44.469 45.100 -0.046 0.000 0.891 34 G HN 0.527 nan 8.290 nan 0.000 0.544 35 I N 0.724 121.298 120.570 0.006 0.000 2.410 35 I HA 0.242 4.411 4.170 -0.002 0.000 0.286 35 I C -0.365 175.810 176.117 0.097 0.000 1.009 35 I CA -0.762 60.570 61.300 0.054 0.000 1.111 35 I CB 1.847 39.884 38.000 0.063 0.000 1.262 35 I HN 0.582 nan 8.210 nan 0.000 0.443 36 D N 4.816 125.265 120.400 0.082 0.000 2.383 36 D HA -0.061 4.578 4.640 -0.002 0.000 0.275 36 D C 1.343 177.704 176.300 0.102 0.000 1.344 36 D CA 0.291 54.346 54.000 0.091 0.000 0.984 36 D CB 0.881 41.728 40.800 0.080 0.000 1.104 36 D HN 0.610 nan 8.370 nan 0.000 0.524 37 S N 1.607 117.378 115.700 0.117 0.000 2.547 37 S HA -0.158 4.311 4.470 -0.002 0.000 0.235 37 S C 1.613 176.220 174.600 0.011 0.000 0.980 37 S CA 0.637 58.869 58.200 0.053 0.000 0.941 37 S CB -0.297 62.881 63.200 -0.038 0.000 0.763 37 S HN 0.389 nan 8.310 nan 0.000 0.532 38 S N 0.085 115.798 115.700 0.022 0.000 2.575 38 S HA 0.099 4.568 4.470 -0.002 0.000 0.215 38 S C 0.461 175.044 174.600 -0.028 0.000 0.966 38 S CA -0.556 57.634 58.200 -0.015 0.000 0.911 38 S CB -0.621 62.561 63.200 -0.030 0.000 0.780 38 S HN 0.623 nan 8.310 nan 0.000 0.514 39 H N 3.735 122.776 119.070 -0.048 0.000 2.819 39 H HA 0.273 4.828 4.556 -0.002 0.000 0.303 39 H C -1.840 173.461 175.328 -0.045 0.000 1.058 39 H CA -1.585 54.422 56.048 -0.067 0.000 1.471 39 H CB 1.662 31.369 29.762 -0.090 0.000 1.480 39 H HN 0.155 nan 8.280 nan 0.000 0.517 40 P HA -0.063 nan 4.420 nan 0.000 0.226 40 P C 0.639 178.049 177.300 0.183 0.000 1.153 40 P CA 0.696 63.858 63.100 0.102 0.000 0.777 40 P CB 0.518 32.240 31.700 0.036 0.000 0.794 41 D N -0.616 120.013 120.400 0.382 0.000 2.336 41 D HA 0.185 4.824 4.640 -0.002 0.000 0.228 41 D C 0.097 176.423 176.300 0.044 0.000 1.120 41 D CA 0.181 54.299 54.000 0.198 0.000 0.839 41 D CB -0.184 40.772 40.800 0.259 0.000 0.932 41 D HN 0.144 nan 8.370 nan 0.000 0.509 42 L N 0.233 121.486 121.223 0.049 0.000 2.388 42 L HA 0.463 4.802 4.340 -0.002 0.000 0.264 42 L C -0.307 176.564 176.870 0.001 0.000 0.998 42 L CA -1.045 53.790 54.840 -0.007 0.000 0.817 42 L CB 2.629 44.669 42.059 -0.031 0.000 1.338 42 L HN -0.318 nan 8.230 nan 0.000 0.414 43 K N 2.320 122.709 120.400 -0.018 0.000 2.559 43 K HA 0.583 4.902 4.320 -0.002 0.000 0.249 43 K C -1.521 175.050 176.600 -0.048 0.000 0.958 43 K CA -0.488 55.779 56.287 -0.034 0.000 0.901 43 K CB 1.694 34.174 32.500 -0.033 0.000 1.124 43 K HN 0.391 nan 8.250 nan 0.000 0.437 44 V N 3.440 123.319 119.914 -0.058 0.000 2.509 44 V HA 0.351 4.470 4.120 -0.002 0.000 0.284 44 V C 0.908 176.913 176.094 -0.148 0.000 1.047 44 V CA -0.109 62.152 62.300 -0.065 0.000 0.952 44 V CB 1.159 33.008 31.823 0.043 0.000 0.988 44 V HN 0.977 nan 8.190 nan 0.000 0.469 45 A N 2.981 125.617 122.820 -0.308 0.000 2.229 45 A HA 0.746 5.065 4.320 -0.002 0.000 0.211 45 A C 0.933 178.274 177.584 -0.405 0.000 1.193 45 A CA 0.724 52.528 52.037 -0.389 0.000 0.879 45 A CB 0.249 18.955 19.000 -0.490 0.000 0.911 45 A HN 1.295 nan 8.150 nan 0.000 0.492 46 G N -3.057 105.527 108.800 -0.360 0.000 2.342 46 G HA2 0.603 4.562 3.960 -0.002 0.000 0.297 46 G HA3 0.603 4.562 3.960 -0.002 0.000 0.297 46 G C -0.464 174.591 174.900 0.258 0.000 1.313 46 G CA 0.139 45.300 45.100 0.101 0.000 0.830 46 G HN 1.494 nan 8.290 nan 0.000 0.506 47 G N -2.031 106.912 108.800 0.238 0.000 2.313 47 G HA2 0.814 4.773 3.960 -0.002 0.000 0.296 47 G HA3 0.814 4.773 3.960 -0.002 0.000 0.296 47 G C -1.104 173.473 174.900 -0.539 0.000 1.356 47 G CA 0.830 45.763 45.100 -0.279 0.000 0.833 47 G HN 2.393 nan 8.290 nan 0.000 0.552 48 A N -0.928 121.410 122.820 -0.804 0.000 2.594 48 A HA 0.911 5.230 4.320 -0.002 0.000 0.296 48 A C -0.581 176.659 177.584 -0.573 0.000 1.061 48 A CA 0.396 52.016 52.037 -0.696 0.000 0.689 48 A CB 1.377 19.774 19.000 -1.004 0.000 1.280 48 A HN 2.132 nan 8.150 nan 0.000 0.406 49 S N 1.340 116.802 115.700 -0.395 0.000 2.472 49 S HA 0.614 5.083 4.470 -0.002 0.000 0.303 49 S C 0.445 174.885 174.600 -0.267 0.000 1.099 49 S CA -0.623 57.387 58.200 -0.317 0.000 1.077 49 S CB 0.520 63.555 63.200 -0.275 0.000 1.031 49 S HN 0.562 nan 8.310 nan 0.000 0.487 50 M N 3.829 123.281 119.600 -0.246 0.000 2.313 50 M HA 0.241 4.720 4.480 -0.002 0.000 0.273 50 M C -0.406 175.590 176.300 -0.507 0.000 1.049 50 M CA 0.160 55.319 55.300 -0.236 0.000 1.004 50 M CB 0.133 32.694 32.600 -0.064 0.000 1.461 50 M HN 0.338 nan 8.290 nan 0.000 0.514 51 V N 2.372 121.958 119.914 -0.547 0.000 2.406 51 V HA 0.171 4.290 4.120 -0.002 0.000 0.272 51 V C -1.577 174.111 176.094 -0.677 0.000 1.043 51 V CA -0.982 60.740 62.300 -0.963 0.000 0.915 51 V CB 0.902 32.366 31.823 -0.598 0.000 0.988 51 V HN 0.082 nan 8.190 nan 0.000 0.466 52 P HA -0.120 nan 4.420 nan 0.000 0.216 52 P C 1.534 178.686 177.300 -0.247 0.000 1.153 52 P CA 1.417 64.288 63.100 -0.381 0.000 0.848 52 P CB 0.167 31.692 31.700 -0.291 0.000 0.787 53 S N -1.777 113.778 115.700 -0.241 0.000 2.650 53 S HA 0.079 4.548 4.470 -0.002 0.000 0.219 53 S C 0.479 174.999 174.600 -0.133 0.000 0.960 53 S CA 0.104 58.224 58.200 -0.134 0.000 0.925 53 S CB -0.735 62.421 63.200 -0.073 0.000 0.775 53 S HN 0.121 nan 8.310 nan 0.000 0.525 54 E N 0.979 121.074 120.200 -0.176 0.000 3.079 54 E HA 0.064 4.413 4.350 -0.002 0.000 0.329 54 E C 0.006 176.512 176.600 -0.158 0.000 1.166 54 E CA 0.109 56.428 56.400 -0.135 0.000 0.876 54 E CB 0.730 30.356 29.700 -0.124 0.000 1.479 54 E HN 0.515 nan 8.360 nan 0.000 0.384 55 T N -1.602 112.871 114.554 -0.135 0.000 3.113 55 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 55 T C 0.788 175.412 174.700 -0.127 0.000 1.143 55 T CA 0.258 62.276 62.100 -0.136 0.000 1.090 55 T CB 0.014 68.822 68.868 -0.101 0.000 0.922 55 T HN 0.024 nan 8.240 nan 0.000 0.521 56 N N 2.632 121.270 118.700 -0.103 0.000 2.426 56 N HA 0.263 5.002 4.740 -0.002 0.000 0.257 56 N C -1.797 173.601 175.510 -0.186 0.000 1.002 56 N CA -2.474 50.523 53.050 -0.088 0.000 0.942 56 N CB 2.157 40.645 38.487 0.001 0.000 1.112 56 N HN 0.064 nan 8.380 nan 0.000 0.499 57 P HA 0.040 nan 4.420 nan 0.000 0.235 57 P C 0.390 177.405 177.300 -0.476 0.000 1.177 57 P CA 0.568 63.362 63.100 -0.510 0.000 0.785 57 P CB 0.036 31.289 31.700 -0.746 0.000 0.885 58 F N 0.211 120.127 119.950 -0.055 0.000 2.773 58 F HA 0.233 4.759 4.527 -0.002 0.000 0.304 58 F C 1.377 177.160 175.800 -0.028 0.000 1.129 58 F CA 0.034 58.010 58.000 -0.041 0.000 1.378 58 F CB -0.351 38.625 39.000 -0.040 0.000 1.095 58 F HN -0.039 nan 8.300 nan 0.000 0.565 59 Q N 1.615 121.453 119.800 0.063 0.000 2.401 59 Q HA 0.150 4.489 4.340 -0.002 0.000 0.260 59 Q C -1.404 174.606 176.000 0.016 0.000 1.034 59 Q CA -0.566 55.263 55.803 0.044 0.000 0.737 59 Q CB 0.903 29.657 28.738 0.026 0.000 1.227 59 Q HN 0.061 nan 8.270 nan 0.000 0.488 60 D N 3.131 123.553 120.400 0.035 0.000 2.365 60 D HA 0.113 4.752 4.640 -0.002 0.000 0.237 60 D C 0.080 176.405 176.300 0.041 0.000 1.190 60 D CA -0.161 53.862 54.000 0.037 0.000 0.867 60 D CB 0.796 41.629 40.800 0.056 0.000 1.050 60 D HN 0.467 nan 8.370 nan 0.000 0.491 61 N N 3.136 121.855 118.700 0.032 0.000 2.398 61 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 61 N C 0.800 176.337 175.510 0.045 0.000 1.122 61 N CA 0.124 53.193 53.050 0.032 0.000 0.866 61 N CB 0.181 38.679 38.487 0.018 0.000 0.970 61 N HN 0.527 nan 8.380 nan 0.000 0.462 62 N N 0.018 118.756 118.700 0.064 0.000 2.382 62 N HA -0.087 4.652 4.740 -0.002 0.000 0.200 62 N C 0.396 175.980 175.510 0.123 0.000 1.122 62 N CA 1.231 54.328 53.050 0.077 0.000 0.870 62 N CB 0.504 39.028 38.487 0.062 0.000 1.176 62 N HN 0.046 nan 8.380 nan 0.000 0.474 63 S N -1.096 114.688 115.700 0.141 0.000 2.488 63 S HA -0.231 4.238 4.470 -0.002 0.000 0.258 63 S C 1.158 175.902 174.600 0.241 0.000 1.281 63 S CA 1.107 59.412 58.200 0.175 0.000 1.334 63 S CB -2.563 60.750 63.200 0.188 0.000 1.647 63 S HN 0.637 nan 8.310 nan 0.000 0.635 64 H N 1.787 120.930 119.070 0.121 0.000 2.293 64 H HA 0.013 4.568 4.556 -0.002 0.000 0.300 64 H C 2.312 177.715 175.328 0.126 0.000 1.082 64 H CA 2.501 58.608 56.048 0.098 0.000 1.308 64 H CB -0.968 28.787 29.762 -0.011 0.000 1.375 64 H HN 0.655 nan 8.280 nan 0.000 0.495 65 G N -0.725 108.194 108.800 0.199 0.000 2.432 65 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 65 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 65 G C 1.716 176.655 174.900 0.065 0.000 1.135 65 G CA 1.211 46.384 45.100 0.122 0.000 0.767 65 G HN 0.436 nan 8.290 nan 0.000 0.550 66 T N -0.608 113.993 114.554 0.079 0.000 2.942 66 T HA -0.029 4.320 4.350 -0.002 0.000 0.265 66 T C 1.989 176.691 174.700 0.004 0.000 1.062 66 T CA 0.866 62.986 62.100 0.033 0.000 1.139 66 T CB -0.279 68.614 68.868 0.041 0.000 0.883 66 T HN 0.375 nan 8.240 nan 0.000 0.468 67 H N 0.940 119.997 119.070 -0.022 0.000 2.326 67 H HA -0.016 4.539 4.556 -0.002 0.000 0.301 67 H C 2.230 177.525 175.328 -0.055 0.000 1.081 67 H CA 1.314 57.346 56.048 -0.027 0.000 1.334 67 H CB -0.262 29.552 29.762 0.087 0.000 1.385 67 H HN 0.135 nan 8.280 nan 0.000 0.504 68 V N 1.302 121.245 119.914 0.047 0.000 2.287 68 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 68 V C 3.003 179.072 176.094 -0.042 0.000 1.053 68 V CA 1.733 64.028 62.300 -0.008 0.000 1.027 68 V CB -1.174 30.633 31.823 -0.026 0.000 0.646 68 V HN 0.559 nan 8.190 nan 0.000 0.447 69 A N 0.264 123.062 122.820 -0.037 0.000 2.015 69 A HA -0.027 4.292 4.320 -0.002 0.000 0.219 69 A C 2.360 179.894 177.584 -0.084 0.000 1.163 69 A CA 1.689 53.703 52.037 -0.039 0.000 0.646 69 A CB -0.961 18.028 19.000 -0.019 0.000 0.806 69 A HN 0.542 nan 8.150 nan 0.000 0.448 70 G N -1.204 107.512 108.800 -0.139 0.000 2.403 70 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.216 70 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.216 70 G C 1.538 176.341 174.900 -0.163 0.000 1.154 70 G CA 1.514 46.509 45.100 -0.176 0.000 0.784 70 G HN 0.409 nan 8.290 nan 0.000 0.538 71 T N 1.013 115.451 114.554 -0.194 0.000 2.708 71 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 71 T C 2.610 177.199 174.700 -0.184 0.000 1.037 71 T CA 1.346 63.305 62.100 -0.235 0.000 1.146 71 T CB -0.275 68.402 68.868 -0.318 0.000 0.865 71 T HN 0.064 nan 8.240 nan 0.000 0.435 72 V N 1.045 120.886 119.914 -0.121 0.000 2.255 72 V HA -0.039 4.080 4.120 -0.002 0.000 0.247 72 V C 1.925 178.001 176.094 -0.030 0.000 1.051 72 V CA 1.774 64.040 62.300 -0.056 0.000 1.018 72 V CB -0.643 31.172 31.823 -0.014 0.000 0.641 72 V HN 0.572 nan 8.190 nan 0.000 0.445 73 A N -1.216 121.580 122.820 -0.040 0.000 2.579 73 A HA 0.718 5.037 4.320 -0.002 0.000 0.254 73 A C 0.476 178.034 177.584 -0.044 0.000 0.873 73 A CA 0.270 52.290 52.037 -0.029 0.000 1.106 73 A CB -0.234 18.761 19.000 -0.009 0.000 1.222 73 A HN 0.545 nan 8.150 nan 0.000 0.470 74 A N 0.501 123.285 122.820 -0.059 0.000 2.565 74 A HA 0.440 4.759 4.320 -0.002 0.000 0.237 74 A C 0.492 178.054 177.584 -0.037 0.000 1.053 74 A CA 0.277 52.281 52.037 -0.054 0.000 0.755 74 A CB -0.232 18.733 19.000 -0.058 0.000 0.980 74 A HN 0.674 nan 8.150 nan 0.000 0.506 75 L N 1.484 122.693 121.223 -0.024 0.000 2.482 75 L HA 0.041 4.380 4.340 -0.002 0.000 0.273 75 L C 0.942 177.791 176.870 -0.035 0.000 1.228 75 L CA -0.203 54.620 54.840 -0.028 0.000 0.827 75 L CB 0.181 42.234 42.059 -0.011 0.000 1.099 75 L HN 0.827 nan 8.230 nan 0.000 0.494 76 N N 1.834 120.502 118.700 -0.054 0.000 2.469 76 N HA 0.188 4.927 4.740 -0.002 0.000 0.239 76 N C -0.893 174.594 175.510 -0.038 0.000 1.053 76 N CA -0.310 52.704 53.050 -0.059 0.000 0.937 76 N CB -0.030 38.398 38.487 -0.098 0.000 1.163 76 N HN 0.699 nan 8.380 nan 0.000 0.509 77 N N 0.036 118.722 118.700 -0.024 0.000 3.649 77 N HA 0.265 5.004 4.740 -0.002 0.000 0.342 77 N C -0.310 175.192 175.510 -0.014 0.000 1.609 77 N CA -0.560 52.481 53.050 -0.015 0.000 0.692 77 N CB -0.084 38.401 38.487 -0.003 0.000 2.712 77 N HN 0.008 nan 8.380 nan 0.000 0.598 78 S N -0.812 114.883 115.700 -0.007 0.000 2.575 78 S HA 0.355 4.824 4.470 -0.002 0.000 0.215 78 S C 0.814 175.407 174.600 -0.013 0.000 0.966 78 S CA -0.280 57.914 58.200 -0.010 0.000 0.911 78 S CB -0.886 62.310 63.200 -0.007 0.000 0.780 78 S HN 0.534 nan 8.310 nan 0.000 0.514 79 I N -3.792 116.776 120.570 -0.004 0.000 3.294 79 I HA 0.857 5.026 4.170 -0.002 0.000 0.311 79 I C 0.986 177.066 176.117 -0.061 0.000 1.111 79 I CA -0.868 60.424 61.300 -0.013 0.000 0.976 79 I CB 0.521 38.558 38.000 0.061 0.000 1.260 79 I HN 0.212 nan 8.210 nan 0.000 0.474 80 G N 1.282 109.958 108.800 -0.206 0.000 2.652 80 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.318 80 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.318 80 G C 0.265 174.914 174.900 -0.418 0.000 1.295 80 G CA 1.622 46.330 45.100 -0.654 0.000 0.999 80 G HN 1.661 nan 8.290 nan 0.000 0.548 81 V N -2.495 117.291 119.914 -0.214 0.000 3.547 81 V HA 0.937 5.056 4.120 -0.002 0.000 0.289 81 V C 0.163 176.228 176.094 -0.048 0.000 1.226 81 V CA 0.065 62.299 62.300 -0.111 0.000 0.966 81 V CB 1.378 33.159 31.823 -0.071 0.000 1.255 81 V HN 1.836 nan 8.190 nan 0.000 0.466 82 L N 0.005 121.210 121.223 -0.029 0.000 2.445 82 L HA 0.930 5.269 4.340 -0.002 0.000 0.262 82 L C -0.056 176.811 176.870 -0.006 0.000 0.974 82 L CA 0.452 55.284 54.840 -0.014 0.000 0.822 82 L CB 1.533 43.598 42.059 0.009 0.000 1.339 82 L HN 1.121 nan 8.230 nan 0.000 0.409 83 G N 2.109 110.902 108.800 -0.012 0.000 2.521 83 G HA2 0.492 4.451 3.960 -0.002 0.000 0.323 83 G HA3 0.492 4.451 3.960 -0.002 0.000 0.323 83 G C 0.577 175.513 174.900 0.059 0.000 1.211 83 G CA -0.186 44.906 45.100 -0.014 0.000 0.979 83 G HN 0.581 nan 8.290 nan 0.000 0.490 84 V N 0.707 120.645 119.914 0.039 0.000 2.255 84 V HA -0.035 4.084 4.120 -0.002 0.000 0.247 84 V C 1.941 178.149 176.094 0.190 0.000 1.051 84 V CA 2.302 64.669 62.300 0.112 0.000 1.018 84 V CB -0.656 31.200 31.823 0.056 0.000 0.641 84 V HN 0.832 nan 8.190 nan 0.000 0.445 85 A N 0.656 123.532 122.820 0.094 0.000 2.644 85 A HA 0.533 4.852 4.320 -0.002 0.000 0.343 85 A C -1.226 176.364 177.584 0.010 0.000 1.324 85 A CA -1.127 50.960 52.037 0.082 0.000 0.846 85 A CB 0.501 19.543 19.000 0.069 0.000 1.128 85 A HN 0.335 nan 8.150 nan 0.000 0.484 86 P HA -0.081 nan 4.420 nan 0.000 0.223 86 P C 0.831 178.095 177.300 -0.061 0.000 1.151 86 P CA 1.100 64.150 63.100 -0.084 0.000 0.787 86 P CB 0.333 31.936 31.700 -0.162 0.000 0.788 87 S N -0.594 115.075 115.700 -0.052 0.000 2.634 87 S HA 0.346 4.815 4.470 -0.002 0.000 0.221 87 S C 1.105 175.709 174.600 0.007 0.000 0.952 87 S CA -0.336 57.848 58.200 -0.027 0.000 0.930 87 S CB -0.337 62.846 63.200 -0.029 0.000 0.780 87 S HN 0.226 nan 8.310 nan 0.000 0.498 88 A N 1.572 124.405 122.820 0.020 0.000 2.386 88 A HA 0.486 4.805 4.320 -0.002 0.000 0.248 88 A C 0.427 178.051 177.584 0.066 0.000 1.082 88 A CA -0.269 51.800 52.037 0.053 0.000 0.789 88 A CB 0.222 19.260 19.000 0.063 0.000 1.025 88 A HN 0.254 nan 8.150 nan 0.000 0.490 89 S N 0.818 116.589 115.700 0.117 0.000 2.422 89 S HA 0.331 4.800 4.470 -0.002 0.000 0.283 89 S C -0.353 174.366 174.600 0.197 0.000 1.163 89 S CA -0.174 58.115 58.200 0.148 0.000 1.054 89 S CB -0.112 63.256 63.200 0.281 0.000 0.967 89 S HN 0.513 nan 8.310 nan 0.000 0.499 90 L N 5.118 126.369 121.223 0.047 0.000 2.276 90 L HA 0.456 4.795 4.340 -0.002 0.000 0.286 90 L C -1.319 175.523 176.870 -0.048 0.000 1.061 90 L CA -0.161 54.727 54.840 0.080 0.000 0.807 90 L CB 0.258 42.327 42.059 0.016 0.000 1.177 90 L HN 0.519 nan 8.230 nan 0.000 0.429 91 Y N 3.556 123.929 120.300 0.121 0.000 2.335 91 Y HA 0.648 5.197 4.550 -0.002 0.000 0.338 91 Y C 0.367 176.287 175.900 0.033 0.000 0.977 91 Y CA -0.904 57.276 58.100 0.134 0.000 1.114 91 Y CB 1.693 40.311 38.460 0.263 0.000 1.182 91 Y HN 0.647 nan 8.280 nan 0.000 0.463 92 A N 3.469 126.308 122.820 0.030 0.000 2.269 92 A HA 0.615 4.934 4.320 -0.002 0.000 0.302 92 A C -0.906 176.527 177.584 -0.251 0.000 1.266 92 A CA -0.506 51.473 52.037 -0.097 0.000 0.894 92 A CB -0.085 18.812 19.000 -0.171 0.000 1.147 92 A HN 0.546 nan 8.150 nan 0.000 0.537 93 V N 4.370 124.177 119.914 -0.179 0.000 2.284 93 V HA 0.220 4.339 4.120 -0.002 0.000 0.274 93 V C 0.303 176.296 176.094 -0.170 0.000 1.023 93 V CA -0.560 61.578 62.300 -0.270 0.000 0.808 93 V CB 0.901 32.632 31.823 -0.155 0.000 1.035 93 V HN 0.905 nan 8.190 nan 0.000 0.445 94 K N 3.581 123.845 120.400 -0.227 0.000 2.312 94 K HA 0.404 4.723 4.320 -0.002 0.000 0.287 94 K C 0.582 177.141 176.600 -0.069 0.000 1.062 94 K CA -0.105 56.101 56.287 -0.134 0.000 0.934 94 K CB 1.245 33.639 32.500 -0.176 0.000 1.027 94 K HN 0.567 nan 8.250 nan 0.000 0.478 95 V N 2.533 122.467 119.914 0.035 0.000 3.426 95 V HA 0.300 4.418 4.120 -0.002 0.000 0.279 95 V C -0.307 175.952 176.094 0.275 0.000 1.544 95 V CA -0.378 62.022 62.300 0.166 0.000 1.017 95 V CB -0.139 31.788 31.823 0.173 0.000 0.821 95 V HN 0.488 nan 8.190 nan 0.000 0.432 96 L N 1.798 123.116 121.223 0.159 0.000 2.346 96 L HA 0.909 5.248 4.340 -0.002 0.000 0.274 96 L C 0.931 177.872 176.870 0.119 0.000 1.007 96 L CA -0.335 54.600 54.840 0.158 0.000 0.818 96 L CB 1.417 43.511 42.059 0.057 0.000 1.284 96 L HN 0.192 nan 8.230 nan 0.000 0.424 97 G N 0.523 109.421 108.800 0.163 0.000 2.611 97 G HA2 0.364 4.323 3.960 -0.002 0.000 0.273 97 G HA3 0.364 4.323 3.960 -0.002 0.000 0.273 97 G C 0.972 175.904 174.900 0.053 0.000 1.305 97 G CA 0.152 45.315 45.100 0.106 0.000 1.010 97 G HN 0.830 nan 8.290 nan 0.000 0.509 98 A N -0.063 122.780 122.820 0.037 0.000 1.940 98 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 98 A C 1.936 179.532 177.584 0.020 0.000 1.176 98 A CA 2.319 54.372 52.037 0.026 0.000 0.631 98 A CB -0.463 18.549 19.000 0.020 0.000 0.814 98 A HN 0.672 nan 8.150 nan 0.000 0.446 99 D N -2.157 118.255 120.400 0.020 0.000 2.363 99 D HA 0.232 4.871 4.640 -0.002 0.000 0.226 99 D C 1.233 177.519 176.300 -0.022 0.000 1.020 99 D CA 1.171 55.172 54.000 0.001 0.000 0.892 99 D CB -0.535 40.266 40.800 0.001 0.000 0.900 99 D HN 0.854 nan 8.370 nan 0.000 0.531 100 G N -0.004 108.783 108.800 -0.023 0.000 2.241 100 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 100 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 100 G C 0.393 175.245 174.900 -0.081 0.000 0.998 100 G CA 0.477 45.531 45.100 -0.077 0.000 0.621 100 G HN 0.858 nan 8.290 nan 0.000 0.519 101 S N -0.188 115.486 115.700 -0.043 0.000 2.713 101 S HA 0.864 5.333 4.470 -0.002 0.000 0.283 101 S C 0.234 174.831 174.600 -0.005 0.000 1.161 101 S CA 0.721 58.885 58.200 -0.060 0.000 0.999 101 S CB 2.191 65.337 63.200 -0.091 0.000 1.039 101 S HN 1.954 nan 8.310 nan 0.000 0.548 102 G N 0.258 108.998 108.800 -0.101 0.000 2.698 102 G HA2 0.492 4.451 3.960 -0.002 0.000 0.293 102 G HA3 0.492 4.451 3.960 -0.002 0.000 0.293 102 G C -1.820 172.775 174.900 -0.509 0.000 1.437 102 G CA -0.795 44.225 45.100 -0.133 0.000 0.852 102 G HN 0.753 nan 8.290 nan 0.000 0.499 103 Q N -0.188 118.963 119.800 -1.082 0.000 2.230 103 Q HA 0.288 4.627 4.340 -0.002 0.000 0.248 103 Q C 0.406 176.170 176.000 -0.393 0.000 0.915 103 Q CA -0.686 54.503 55.803 -1.023 0.000 0.900 103 Q CB 1.923 29.624 28.738 -1.728 0.000 1.229 103 Q HN 0.697 nan 8.270 nan 0.000 0.439 104 Y N 0.595 120.718 120.300 -0.296 0.000 2.151 104 Y HA -0.322 4.227 4.550 -0.002 0.000 0.284 104 Y C 2.633 178.499 175.900 -0.056 0.000 1.166 104 Y CA 1.084 59.108 58.100 -0.127 0.000 1.163 104 Y CB 0.220 38.627 38.460 -0.089 0.000 0.974 104 Y HN 0.742 nan 8.280 nan 0.000 0.511 105 S N -0.669 115.086 115.700 0.092 0.000 2.382 105 S HA -0.202 4.267 4.470 -0.002 0.000 0.228 105 S C 1.522 176.287 174.600 0.276 0.000 1.027 105 S CA 1.082 59.370 58.200 0.148 0.000 0.991 105 S CB -0.852 62.437 63.200 0.148 0.000 0.823 105 S HN 0.456 nan 8.310 nan 0.000 0.469 106 W N 1.839 123.182 121.300 0.071 0.000 2.358 106 W HA 0.191 4.850 4.660 -0.001 0.000 0.303 106 W C 2.241 178.793 176.519 0.054 0.000 1.208 106 W CA -0.610 56.762 57.345 0.045 0.000 1.274 106 W CB -1.389 28.085 29.460 0.024 0.000 1.138 106 W HN 0.322 nan 8.180 nan 0.000 0.515 107 I N 0.019 120.768 120.570 0.297 0.000 2.179 107 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 107 I C 2.292 178.501 176.117 0.153 0.000 1.088 107 I CA 1.505 62.926 61.300 0.201 0.000 1.357 107 I CB -0.766 37.352 38.000 0.197 0.000 1.051 107 I HN -0.184 nan 8.210 nan 0.000 0.409 108 I N 0.786 121.436 120.570 0.134 0.000 2.208 108 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 108 I C 2.233 178.421 176.117 0.119 0.000 1.097 108 I CA 1.253 62.610 61.300 0.096 0.000 1.363 108 I CB -0.555 37.485 38.000 0.066 0.000 1.051 108 I HN 0.298 nan 8.210 nan 0.000 0.413 109 N N 1.138 119.929 118.700 0.152 0.000 2.069 109 N HA -0.139 4.600 4.740 -0.002 0.000 0.191 109 N C 1.942 177.557 175.510 0.175 0.000 1.031 109 N CA 1.718 54.860 53.050 0.154 0.000 0.852 109 N CB -0.845 37.735 38.487 0.156 0.000 1.018 109 N HN 0.434 nan 8.380 nan 0.000 0.423 110 G N 0.947 109.842 108.800 0.158 0.000 2.422 110 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 110 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 110 G C 1.682 176.712 174.900 0.216 0.000 1.146 110 G CA 0.506 45.701 45.100 0.158 0.000 0.769 110 G HN 0.278 nan 8.290 nan 0.000 0.547 111 I N 0.565 121.232 120.570 0.161 0.000 2.179 111 I HA -0.123 4.046 4.170 -0.002 0.000 0.242 111 I C 2.719 178.917 176.117 0.135 0.000 1.088 111 I CA 1.046 62.429 61.300 0.138 0.000 1.357 111 I CB -0.144 37.911 38.000 0.091 0.000 1.051 111 I HN 0.074 nan 8.210 nan 0.000 0.409 112 E N -0.005 120.272 120.200 0.128 0.000 2.097 112 E HA -0.294 4.055 4.350 -0.002 0.000 0.196 112 E C 1.831 178.490 176.600 0.098 0.000 1.000 112 E CA 1.611 58.067 56.400 0.094 0.000 0.804 112 E CB -0.477 29.274 29.700 0.086 0.000 0.740 112 E HN 0.618 nan 8.360 nan 0.000 0.454 113 W N 1.587 122.892 121.300 0.008 0.000 2.333 113 W HA -0.257 4.402 4.660 -0.002 0.000 0.316 113 W C 2.562 179.072 176.519 -0.017 0.000 1.215 113 W CA 2.781 60.127 57.345 0.001 0.000 1.278 113 W CB -0.474 28.991 29.460 0.009 0.000 1.154 113 W HN 0.078 nan 8.180 nan 0.000 0.486 114 A N 0.189 123.209 122.820 0.334 0.000 1.940 114 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 114 A C 1.955 179.472 177.584 -0.113 0.000 1.176 114 A CA 2.195 54.309 52.037 0.128 0.000 0.631 114 A CB -1.055 18.069 19.000 0.206 0.000 0.814 114 A HN 0.441 nan 8.150 nan 0.000 0.446 115 I N -0.330 120.203 120.570 -0.060 0.000 2.113 115 I HA -0.270 3.899 4.170 -0.002 0.000 0.238 115 I C 2.990 179.005 176.117 -0.169 0.000 1.070 115 I CA 1.149 62.396 61.300 -0.089 0.000 1.332 115 I CB -0.467 37.508 38.000 -0.042 0.000 1.044 115 I HN 0.330 nan 8.210 nan 0.000 0.402 116 A N 0.596 123.293 122.820 -0.205 0.000 1.986 116 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 116 A C 1.819 179.187 177.584 -0.361 0.000 1.171 116 A CA 1.926 53.811 52.037 -0.255 0.000 0.640 116 A CB -0.756 18.099 19.000 -0.242 0.000 0.811 116 A HN 0.536 nan 8.150 nan 0.000 0.451 117 N N 0.456 118.816 118.700 -0.567 0.000 2.313 117 N HA 0.016 4.755 4.740 -0.002 0.000 0.207 117 N C -0.667 174.603 175.510 -0.399 0.000 1.141 117 N CA 0.205 52.898 53.050 -0.595 0.000 0.830 117 N CB -0.055 37.772 38.487 -1.099 0.000 1.008 117 N HN 0.472 nan 8.380 nan 0.000 0.481 121 V N 2.271 122.213 119.914 0.047 0.000 2.841 121 V HA 0.557 4.676 4.120 -0.002 0.000 0.310 121 V C -0.425 175.715 176.094 0.075 0.000 1.090 121 V CA -0.684 61.654 62.300 0.063 0.000 0.930 121 V CB 2.873 34.739 31.823 0.071 0.000 1.014 121 V HN 0.009 nan 8.190 nan 0.000 0.425 122 I N 3.161 123.778 120.570 0.078 0.000 2.433 122 I HA 0.464 4.633 4.170 -0.002 0.000 0.292 122 I C -0.186 175.984 176.117 0.088 0.000 1.001 122 I CA -0.325 61.030 61.300 0.092 0.000 1.119 122 I CB 2.092 40.145 38.000 0.088 0.000 1.289 122 I HN 0.768 nan 8.210 nan 0.000 0.438 126 L N -1.882 119.394 121.223 0.088 0.000 2.671 126 L HA 1.124 5.463 4.340 -0.002 0.000 0.259 126 L C -0.309 176.586 176.870 0.042 0.000 1.021 126 L CA -0.692 54.170 54.840 0.036 0.000 0.871 126 L CB 0.823 42.901 42.059 0.033 0.000 1.472 126 L HN 0.332 nan 8.230 nan 0.000 0.410 127 G N -1.585 107.233 108.800 0.030 0.000 2.387 127 G HA2 0.677 4.636 3.960 -0.002 0.000 0.294 127 G HA3 0.677 4.636 3.960 -0.002 0.000 0.294 127 G C -1.456 173.477 174.900 0.055 0.000 1.509 127 G CA -0.042 45.092 45.100 0.056 0.000 0.806 127 G HN 1.092 nan 8.290 nan 0.000 0.546 128 G N -0.786 108.087 108.800 0.121 0.000 2.658 128 G HA2 0.788 4.747 3.960 -0.002 0.000 0.292 128 G HA3 0.788 4.747 3.960 -0.002 0.000 0.292 128 G C -1.980 173.031 174.900 0.185 0.000 1.320 128 G CA -1.226 43.940 45.100 0.109 0.000 0.933 128 G HN 0.424 nan 8.290 nan 0.000 0.476 129 P HA 0.146 nan 4.420 nan 0.000 0.249 129 P C 0.212 177.658 177.300 0.243 0.000 1.229 129 P CA 0.273 63.474 63.100 0.168 0.000 0.788 129 P CB 0.653 32.395 31.700 0.069 0.000 1.072 130 S N -0.937 114.851 115.700 0.146 0.000 2.548 130 S HA 0.684 5.153 4.470 -0.002 0.000 0.286 130 S C 0.189 174.563 174.600 -0.376 0.000 1.098 130 S CA -0.586 57.544 58.200 -0.118 0.000 0.930 130 S CB 2.187 65.358 63.200 -0.049 0.000 1.070 130 S HN 0.118 nan 8.310 nan 0.000 0.480 131 G N 0.881 109.114 108.800 -0.946 0.000 2.667 131 G HA2 0.758 4.717 3.960 -0.002 0.000 0.310 131 G HA3 0.758 4.717 3.960 -0.002 0.000 0.310 131 G C -0.747 174.013 174.900 -0.235 0.000 1.259 131 G CA -0.657 43.983 45.100 -0.766 0.000 1.019 131 G HN 0.911 nan 8.290 nan 0.000 0.496 132 S N -2.135 113.473 115.700 -0.152 0.000 2.588 132 S HA 0.626 5.095 4.470 -0.002 0.000 0.275 132 S C 1.036 175.584 174.600 -0.087 0.000 1.130 132 S CA 0.330 58.481 58.200 -0.080 0.000 0.855 132 S CB 1.542 64.716 63.200 -0.043 0.000 1.116 132 S HN 1.509 nan 8.310 nan 0.000 0.472 133 A N 1.427 124.207 122.820 -0.068 0.000 1.933 133 A HA 0.230 4.549 4.320 -0.002 0.000 0.218 133 A C 2.204 179.727 177.584 -0.103 0.000 1.175 133 A CA 1.925 53.912 52.037 -0.084 0.000 0.628 133 A CB -1.454 17.514 19.000 -0.054 0.000 0.814 133 A HN 1.497 nan 8.150 nan 0.000 0.444 134 A N -0.799 121.971 122.820 -0.083 0.000 1.970 134 A HA 0.160 4.479 4.320 -0.002 0.000 0.216 134 A C 2.056 179.578 177.584 -0.103 0.000 1.170 134 A CA 1.357 53.350 52.037 -0.073 0.000 0.645 134 A CB -0.477 18.501 19.000 -0.036 0.000 0.816 134 A HN 0.657 nan 8.150 nan 0.000 0.447 135 L N 0.283 121.410 121.223 -0.161 0.000 2.017 135 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 135 L C 2.236 179.034 176.870 -0.119 0.000 1.073 135 L CA 2.657 57.392 54.840 -0.176 0.000 0.745 135 L CB -0.584 41.239 42.059 -0.393 0.000 0.894 135 L HN 0.405 nan 8.230 nan 0.000 0.432 136 K N -0.533 119.725 120.400 -0.237 0.000 2.032 136 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 136 K C 1.963 178.378 176.600 -0.309 0.000 1.048 136 K CA 1.556 57.494 56.287 -0.581 0.000 0.927 136 K CB -0.308 31.703 32.500 -0.816 0.000 0.712 136 K HN 0.492 nan 8.250 nan 0.000 0.441 137 A N 0.905 123.609 122.820 -0.194 0.000 1.933 137 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 137 A C 2.285 179.819 177.584 -0.083 0.000 1.175 137 A CA 1.930 53.894 52.037 -0.122 0.000 0.628 137 A CB -0.642 18.307 19.000 -0.085 0.000 0.814 137 A HN 0.503 nan 8.150 nan 0.000 0.444 138 A N -0.499 122.280 122.820 -0.067 0.000 1.897 138 A HA 0.067 4.385 4.320 -0.002 0.000 0.215 138 A C 2.195 179.768 177.584 -0.018 0.000 1.181 138 A CA 1.627 53.648 52.037 -0.027 0.000 0.620 138 A CB -0.908 18.087 19.000 -0.008 0.000 0.821 138 A HN 0.443 nan 8.150 nan 0.000 0.443 139 V N 0.765 120.665 119.914 -0.024 0.000 2.343 139 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 139 V C 2.087 178.171 176.094 -0.016 0.000 1.051 139 V CA 2.231 64.537 62.300 0.010 0.000 1.036 139 V CB -0.963 30.904 31.823 0.073 0.000 0.654 139 V HN 0.439 nan 8.190 nan 0.000 0.451 140 D N 0.016 120.377 120.400 -0.066 0.000 2.149 140 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 140 D C 2.169 178.449 176.300 -0.033 0.000 0.990 140 D CA 1.413 55.378 54.000 -0.058 0.000 0.839 140 D CB -0.189 40.555 40.800 -0.093 0.000 0.948 140 D HN 0.474 nan 8.370 nan 0.000 0.460 141 K N 0.492 120.873 120.400 -0.031 0.000 2.057 141 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 141 K C 2.001 178.595 176.600 -0.011 0.000 1.050 141 K CA 1.165 57.440 56.287 -0.021 0.000 0.935 141 K CB -0.008 32.480 32.500 -0.020 0.000 0.715 141 K HN 0.015 nan 8.250 nan 0.000 0.439 142 A N 0.717 123.536 122.820 -0.001 0.000 1.865 142 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 142 A C 2.243 179.832 177.584 0.008 0.000 1.191 142 A CA 1.878 53.920 52.037 0.008 0.000 0.623 142 A CB -0.792 18.224 19.000 0.026 0.000 0.826 142 A HN 0.177 nan 8.150 nan 0.000 0.444 143 V N -0.129 119.790 119.914 0.010 0.000 2.427 143 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 143 V C 3.038 179.133 176.094 0.003 0.000 1.051 143 V CA 1.810 64.117 62.300 0.012 0.000 1.048 143 V CB -1.286 30.545 31.823 0.014 0.000 0.666 143 V HN 0.626 nan 8.190 nan 0.000 0.456 144 A N -0.313 122.504 122.820 -0.005 0.000 1.940 144 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 144 A C 2.447 180.026 177.584 -0.008 0.000 1.176 144 A CA 2.296 54.327 52.037 -0.010 0.000 0.631 144 A CB -0.626 18.364 19.000 -0.016 0.000 0.814 144 A HN 0.516 nan 8.150 nan 0.000 0.446 145 S N -2.062 113.633 115.700 -0.009 0.000 2.453 145 S HA 0.276 4.745 4.470 -0.002 0.000 0.231 145 S C 1.451 176.048 174.600 -0.006 0.000 1.005 145 S CA 1.180 59.372 58.200 -0.012 0.000 0.949 145 S CB 0.037 63.226 63.200 -0.019 0.000 0.774 145 S HN 1.637 nan 8.310 nan 0.000 0.510 146 G N 0.227 109.028 108.800 0.002 0.000 2.183 146 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.168 146 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.168 146 G C -0.076 174.836 174.900 0.019 0.000 1.008 146 G CA -0.253 44.854 45.100 0.012 0.000 0.677 146 G HN 0.338 nan 8.290 nan 0.000 0.498 147 V N 1.257 121.181 119.914 0.017 0.000 2.567 147 V HA 0.573 4.692 4.120 -0.002 0.000 0.289 147 V C 0.934 177.051 176.094 0.038 0.000 1.049 147 V CA -0.791 61.524 62.300 0.025 0.000 0.969 147 V CB 1.911 33.745 31.823 0.019 0.000 0.995 147 V HN 0.204 nan 8.190 nan 0.000 0.471 148 V N 5.411 125.355 119.914 0.049 0.000 2.427 148 V HA 0.217 4.336 4.120 -0.002 0.000 0.268 148 V C 0.069 176.198 176.094 0.058 0.000 1.046 148 V CA -0.217 62.117 62.300 0.057 0.000 0.970 148 V CB 1.209 33.072 31.823 0.067 0.000 1.001 148 V HN 0.612 nan 8.190 nan 0.000 0.476 149 V N 6.477 126.426 119.914 0.058 0.000 2.370 149 V HA 0.481 4.600 4.120 -0.002 0.000 0.283 149 V C -0.005 176.127 176.094 0.064 0.000 1.023 149 V CA -0.464 61.874 62.300 0.064 0.000 0.857 149 V CB 1.637 33.499 31.823 0.065 0.000 0.985 149 V HN 0.613 nan 8.190 nan 0.000 0.443 150 V N 3.293 123.247 119.914 0.067 0.000 2.715 150 V HA 0.983 5.102 4.120 -0.002 0.000 0.310 150 V C 0.172 176.304 176.094 0.063 0.000 1.054 150 V CA -0.473 61.866 62.300 0.064 0.000 0.928 150 V CB 1.704 33.568 31.823 0.069 0.000 1.007 150 V HN 1.069 nan 8.190 nan 0.000 0.437 151 A N 2.260 125.111 122.820 0.053 0.000 2.594 151 A HA 0.920 5.239 4.320 -0.002 0.000 0.295 151 A C -0.292 177.315 177.584 0.039 0.000 1.071 151 A CA -0.230 51.836 52.037 0.049 0.000 0.685 151 A CB 1.493 20.513 19.000 0.034 0.000 1.285 151 A HN 1.595 nan 8.150 nan 0.000 0.405 152 A N 0.362 123.211 122.820 0.049 0.000 2.445 152 A HA 0.544 4.863 4.320 -0.002 0.000 0.242 152 A C 1.339 178.927 177.584 0.007 0.000 1.075 152 A CA 0.429 52.495 52.037 0.048 0.000 0.777 152 A CB 0.028 19.069 19.000 0.068 0.000 1.013 152 A HN 2.216 nan 8.150 nan 0.000 0.493 153 A N 1.327 124.144 122.820 -0.005 0.000 2.016 153 A HA 0.481 4.800 4.320 -0.002 0.000 0.217 153 A C 1.394 178.945 177.584 -0.055 0.000 1.162 153 A CA 1.540 53.543 52.037 -0.056 0.000 0.662 153 A CB -0.797 18.157 19.000 -0.075 0.000 0.812 153 A HN 2.805 nan 8.150 nan 0.000 0.450 154 G N -1.282 107.516 108.800 -0.003 0.000 2.440 154 G HA2 0.038 3.997 3.960 -0.002 0.000 0.684 154 G HA3 0.038 3.997 3.960 -0.002 0.000 0.684 154 G C -0.945 173.992 174.900 0.061 0.000 1.309 154 G CA -0.285 44.819 45.100 0.006 0.000 0.931 154 G HN 0.271 nan 8.290 nan 0.000 0.612 155 N N 0.621 119.360 118.700 0.065 0.000 2.644 155 N HA 0.179 4.918 4.740 -0.002 0.000 0.313 155 N C 0.190 175.765 175.510 0.109 0.000 1.863 155 N CA -0.305 52.836 53.050 0.151 0.000 0.918 155 N CB 1.192 39.718 38.487 0.065 0.000 1.320 155 N HN 0.606 nan 8.380 nan 0.000 0.490 156 E N 0.247 120.488 120.200 0.068 0.000 2.481 156 E HA 0.148 4.497 4.350 -0.002 0.000 0.198 156 E C 1.382 178.008 176.600 0.044 0.000 1.027 156 E CA -0.194 56.230 56.400 0.040 0.000 0.900 156 E CB 0.687 30.390 29.700 0.005 0.000 0.993 156 E HN 0.502 nan 8.360 nan 0.000 0.482 157 G N 2.172 111.006 108.800 0.058 0.000 2.566 157 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.280 157 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.280 157 G C 0.332 175.254 174.900 0.036 0.000 1.225 157 G CA 0.633 45.761 45.100 0.047 0.000 0.966 157 G HN 0.385 nan 8.290 nan 0.000 0.560 158 T N -3.556 111.042 114.554 0.072 0.000 2.942 158 T HA 0.719 5.068 4.350 -0.002 0.000 0.289 158 T C -0.137 174.620 174.700 0.095 0.000 1.044 158 T CA 0.515 62.683 62.100 0.113 0.000 1.023 158 T CB 2.176 71.174 68.868 0.216 0.000 1.123 158 T HN 1.833 nan 8.240 nan 0.000 0.512 159 S N 0.721 116.489 115.700 0.113 0.000 2.356 159 S HA 0.566 5.035 4.470 -0.002 0.000 0.171 159 S C 0.844 175.507 174.600 0.106 0.000 1.399 159 S CA 0.287 58.540 58.200 0.087 0.000 1.225 159 S CB -0.654 62.583 63.200 0.061 0.000 1.271 159 S HN 1.794 nan 8.310 nan 0.000 0.427 160 G N 3.429 112.291 108.800 0.103 0.000 2.660 160 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.321 160 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.321 160 G C 0.853 175.810 174.900 0.096 0.000 1.246 160 G CA 0.815 45.964 45.100 0.081 0.000 1.000 160 G HN 1.606 nan 8.290 nan 0.000 0.550 161 S N -0.153 115.581 115.700 0.057 0.000 2.554 161 S HA 0.556 5.025 4.470 -0.002 0.000 0.226 161 S C 0.771 175.479 174.600 0.180 0.000 0.980 161 S CA 0.839 59.049 58.200 0.017 0.000 0.939 161 S CB 0.567 63.714 63.200 -0.089 0.000 0.832 161 S HN 0.954 nan 8.310 nan 0.000 0.486 162 S N 2.443 118.246 115.700 0.172 0.000 2.592 162 S HA 0.424 4.893 4.470 -0.002 0.000 0.271 162 S C 0.262 174.951 174.600 0.150 0.000 1.326 162 S CA -0.552 57.734 58.200 0.142 0.000 1.024 162 S CB 1.251 64.497 63.200 0.077 0.000 0.921 162 S HN 0.425 nan 8.310 nan 0.000 0.527 163 S N 0.886 116.612 115.700 0.043 0.000 2.564 163 S HA 0.272 4.741 4.470 -0.002 0.000 0.278 163 S C 0.976 175.503 174.600 -0.121 0.000 1.333 163 S CA -0.186 57.940 58.200 -0.125 0.000 1.048 163 S CB 0.214 63.332 63.200 -0.137 0.000 0.900 163 S HN 0.861 nan 8.310 nan 0.000 0.505 164 T N 1.130 115.570 114.554 -0.191 0.000 3.145 164 T HA 0.286 4.635 4.350 -0.002 0.000 0.281 164 T C 0.061 174.670 174.700 -0.152 0.000 1.003 164 T CA -0.347 61.680 62.100 -0.122 0.000 0.901 164 T CB -0.250 68.573 68.868 -0.074 0.000 1.112 164 T HN 0.327 nan 8.240 nan 0.000 0.535 165 V N 2.101 121.885 119.914 -0.217 0.000 2.637 165 V HA 0.598 4.717 4.120 -0.002 0.000 0.296 165 V C 1.287 177.214 176.094 -0.278 0.000 1.046 165 V CA -0.127 62.032 62.300 -0.235 0.000 1.066 165 V CB 0.826 32.489 31.823 -0.267 0.000 0.968 165 V HN 0.624 nan 8.190 nan 0.000 0.483 166 G N 2.651 111.314 108.800 -0.228 0.000 2.552 166 G HA2 0.541 4.499 3.960 -0.002 0.000 0.318 166 G HA3 0.541 4.499 3.960 -0.002 0.000 0.318 166 G C -1.347 173.327 174.900 -0.375 0.000 1.240 166 G CA -0.566 44.400 45.100 -0.223 0.000 1.002 166 G HN 0.506 nan 8.290 nan 0.000 0.493 167 Y N 0.097 120.303 120.300 -0.158 0.000 2.310 167 Y HA 0.316 4.865 4.550 -0.001 0.000 0.326 167 Y C -1.049 174.775 175.900 -0.127 0.000 1.151 167 Y CA -1.827 56.107 58.100 -0.276 0.000 1.195 167 Y CB 2.194 40.489 38.460 -0.274 0.000 1.210 167 Y HN 0.318 nan 8.280 nan 0.000 0.483 168 P HA 0.031 nan 4.420 nan 0.000 0.249 168 P C 1.128 178.304 177.300 -0.206 0.000 1.229 168 P CA 0.699 63.727 63.100 -0.120 0.000 0.788 168 P CB 0.229 31.988 31.700 0.099 0.000 1.072 169 G N 1.269 109.952 108.800 -0.195 0.000 2.432 169 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 169 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 169 G C 1.679 176.428 174.900 -0.251 0.000 1.135 169 G CA 0.428 45.431 45.100 -0.162 0.000 0.767 169 G HN 0.257 nan 8.290 nan 0.000 0.550 170 K N -0.798 119.306 120.400 -0.493 0.000 2.211 170 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 170 K C 0.078 176.524 176.600 -0.258 0.000 1.047 170 K CA 0.234 56.201 56.287 -0.534 0.000 0.935 170 K CB -0.174 31.707 32.500 -1.032 0.000 0.728 170 K HN 0.320 nan 8.250 nan 0.000 0.452 171 Y N 0.807 121.060 120.300 -0.077 0.000 2.511 171 Y HA 0.031 4.580 4.550 -0.002 0.000 0.332 171 Y C -1.534 174.354 175.900 -0.019 0.000 1.177 171 Y CA -2.681 55.415 58.100 -0.006 0.000 1.422 171 Y CB -0.023 38.459 38.460 0.036 0.000 1.271 171 Y HN 0.029 nan 8.280 nan 0.000 0.550 172 P HA -0.200 nan 4.420 nan 0.000 0.216 172 P C 1.469 178.809 177.300 0.066 0.000 1.150 172 P CA 2.389 65.536 63.100 0.079 0.000 0.843 172 P CB 0.121 31.857 31.700 0.059 0.000 0.787 173 S N -1.918 113.829 115.700 0.078 0.000 2.515 173 S HA -0.001 4.468 4.470 -0.002 0.000 0.231 173 S C 0.800 175.438 174.600 0.065 0.000 0.987 173 S CA 0.259 58.490 58.200 0.053 0.000 0.936 173 S CB -1.029 62.188 63.200 0.029 0.000 0.766 173 S HN -0.118 nan 8.310 nan 0.000 0.528 174 V N 2.322 122.289 119.914 0.088 0.000 2.532 174 V HA 0.405 4.524 4.120 -0.002 0.000 0.295 174 V C 0.154 176.273 176.094 0.041 0.000 1.041 174 V CA -1.018 61.325 62.300 0.071 0.000 0.926 174 V CB 1.448 33.327 31.823 0.093 0.000 0.992 174 V HN 0.387 nan 8.190 nan 0.000 0.457 175 I N 4.047 124.640 120.570 0.039 0.000 2.421 175 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 175 I C 0.723 176.849 176.117 0.015 0.000 1.089 175 I CA 0.277 61.593 61.300 0.028 0.000 1.354 175 I CB 0.688 38.712 38.000 0.040 0.000 1.413 175 I HN 0.713 nan 8.210 nan 0.000 0.513 176 A N 7.185 130.000 122.820 -0.008 0.000 2.290 176 A HA 0.673 4.992 4.320 -0.002 0.000 0.310 176 A C -0.380 177.194 177.584 -0.017 0.000 1.202 176 A CA -0.433 51.587 52.037 -0.029 0.000 0.837 176 A CB 0.869 19.824 19.000 -0.075 0.000 1.139 176 A HN 0.485 nan 8.150 nan 0.000 0.509 177 V N 2.641 122.555 119.914 -0.001 0.000 2.409 177 V HA 0.660 4.779 4.120 -0.002 0.000 0.291 177 V C 0.871 176.969 176.094 0.006 0.000 1.020 177 V CA -0.083 62.225 62.300 0.014 0.000 0.848 177 V CB 1.368 33.220 31.823 0.048 0.000 0.990 177 V HN 1.130 nan 8.190 nan 0.000 0.430 178 G N 2.715 111.503 108.800 -0.020 0.000 2.521 178 G HA2 0.763 4.722 3.960 -0.002 0.000 0.323 178 G HA3 0.763 4.722 3.960 -0.002 0.000 0.323 178 G C -0.650 174.235 174.900 -0.024 0.000 1.211 178 G CA -0.363 44.712 45.100 -0.042 0.000 0.979 178 G HN 1.079 nan 8.290 nan 0.000 0.490 179 A N -0.609 122.185 122.820 -0.044 0.000 2.342 179 A HA 0.733 5.052 4.320 -0.002 0.000 0.323 179 A C -0.064 177.445 177.584 -0.126 0.000 1.125 179 A CA -0.486 51.534 52.037 -0.028 0.000 0.785 179 A CB 1.427 20.482 19.000 0.092 0.000 1.221 179 A HN 1.830 nan 8.150 nan 0.000 0.463 180 V N 0.351 120.228 119.914 -0.062 0.000 2.881 180 V HA 0.762 4.881 4.120 -0.002 0.000 0.316 180 V C -0.156 175.942 176.094 0.007 0.000 1.070 180 V CA -0.719 61.560 62.300 -0.036 0.000 0.976 180 V CB 1.519 33.357 31.823 0.024 0.000 1.038 180 V HN 0.965 nan 8.190 nan 0.000 0.446 181 D N 1.824 122.237 120.400 0.022 0.000 2.478 181 D HA 0.252 4.891 4.640 -0.002 0.000 0.274 181 D C 1.072 177.426 176.300 0.090 0.000 1.234 181 D CA -0.006 54.029 54.000 0.058 0.000 1.069 181 D CB 0.584 41.410 40.800 0.042 0.000 1.113 181 D HN 0.428 nan 8.370 nan 0.000 0.571 182 S N -1.299 114.468 115.700 0.112 0.000 2.507 182 S HA -0.061 4.408 4.470 -0.002 0.000 0.235 182 S C 1.585 176.262 174.600 0.129 0.000 0.988 182 S CA 0.443 58.744 58.200 0.170 0.000 0.944 182 S CB -0.249 63.008 63.200 0.094 0.000 0.762 182 S HN 0.445 nan 8.310 nan 0.000 0.526 183 S N 1.479 117.226 115.700 0.079 0.000 2.575 183 S HA 0.121 4.590 4.470 -0.002 0.000 0.215 183 S C 0.314 174.956 174.600 0.070 0.000 0.966 183 S CA -0.154 58.081 58.200 0.059 0.000 0.911 183 S CB -0.078 63.146 63.200 0.039 0.000 0.780 183 S HN 0.479 nan 8.310 nan 0.000 0.514 184 N N 1.360 120.114 118.700 0.089 0.000 2.800 184 N HA -0.184 4.555 4.740 -0.002 0.000 0.250 184 N C -0.083 175.523 175.510 0.161 0.000 1.078 184 N CA 0.815 53.930 53.050 0.109 0.000 0.804 184 N CB -1.307 37.233 38.487 0.088 0.000 1.135 184 N HN 0.674 nan 8.380 nan 0.000 0.565 185 Q N 0.846 120.719 119.800 0.122 0.000 2.243 185 Q HA 0.267 4.606 4.340 -0.002 0.000 0.252 185 Q C 0.353 176.406 176.000 0.088 0.000 0.909 185 Q CA -0.682 55.212 55.803 0.153 0.000 0.922 185 Q CB 1.047 29.831 28.738 0.077 0.000 1.215 185 Q HN 0.266 nan 8.270 nan 0.000 0.427 186 R N 2.424 122.950 120.500 0.043 0.000 2.640 186 R HA 0.175 4.514 4.340 -0.002 0.000 0.270 186 R C -0.920 175.250 176.300 -0.216 0.000 1.024 186 R CA 0.443 56.398 56.100 -0.241 0.000 1.085 186 R CB 0.366 30.373 30.300 -0.488 0.000 0.963 186 R HN 0.715 nan 8.270 nan 0.000 0.426 187 A N 2.966 125.579 122.820 -0.345 0.000 2.440 187 A HA 0.114 4.433 4.320 -0.002 0.000 0.251 187 A C 1.326 178.552 177.584 -0.596 0.000 1.089 187 A CA 0.162 51.889 52.037 -0.517 0.000 0.779 187 A CB 0.533 19.013 19.000 -0.867 0.000 1.022 187 A HN 0.987 nan 8.150 nan 0.000 0.492 188 S N 1.445 116.914 115.700 -0.385 0.000 2.440 188 S HA -0.230 4.239 4.470 -0.002 0.000 0.240 188 S C 1.136 175.620 174.600 -0.193 0.000 1.014 188 S CA 1.918 59.993 58.200 -0.208 0.000 0.980 188 S CB -0.761 62.409 63.200 -0.050 0.000 0.775 188 S HN 1.087 nan 8.310 nan 0.000 0.499 189 F N 1.034 120.985 119.950 0.001 0.000 2.698 189 F HA 0.496 5.022 4.527 -0.001 0.000 0.295 189 F C 0.937 176.726 175.800 -0.017 0.000 1.124 189 F CA -0.801 57.197 58.000 -0.004 0.000 1.426 189 F CB -0.969 38.029 39.000 -0.004 0.000 1.120 189 F HN 0.026 nan 8.300 nan 0.000 0.583 190 S N 1.567 117.029 115.700 -0.397 0.000 2.575 190 S HA 0.067 4.535 4.470 -0.002 0.000 0.295 190 S C 0.600 175.146 174.600 -0.089 0.000 1.267 190 S CA -0.183 57.908 58.200 -0.183 0.000 1.074 190 S CB -0.147 62.869 63.200 -0.306 0.000 0.829 190 S HN 0.405 nan 8.310 nan 0.000 0.497 191 S N 2.418 118.090 115.700 -0.047 0.000 2.579 191 S HA 0.431 4.900 4.470 -0.002 0.000 0.275 191 S C 0.008 174.490 174.600 -0.197 0.000 1.345 191 S CA -0.343 57.801 58.200 -0.092 0.000 1.031 191 S CB 0.610 63.757 63.200 -0.088 0.000 0.892 191 S HN 0.765 nan 8.310 nan 0.000 0.529 192 V N -0.419 119.327 119.914 -0.281 0.000 3.141 192 V HA 1.108 5.227 4.120 -0.002 0.000 0.312 192 V C 0.100 175.711 176.094 -0.806 0.000 1.157 192 V CA 0.025 61.989 62.300 -0.560 0.000 1.041 192 V CB 1.246 32.721 31.823 -0.580 0.000 1.071 192 V HN 1.240 nan 8.190 nan 0.000 0.441 193 G N 0.948 108.980 108.800 -1.281 0.000 2.369 193 G HA2 0.318 4.277 3.960 -0.002 0.000 0.307 193 G HA3 0.318 4.277 3.960 -0.002 0.000 0.307 193 G C -2.919 171.617 174.900 -0.607 0.000 1.327 193 G CA 0.107 44.525 45.100 -1.136 0.000 0.963 193 G HN 0.619 nan 8.290 nan 0.000 0.590 194 P HA 0.034 nan 4.420 nan 0.000 0.218 194 P C 1.191 178.430 177.300 -0.102 0.000 1.149 194 P CA 1.542 64.592 63.100 -0.083 0.000 0.817 194 P CB 0.111 31.817 31.700 0.009 0.000 0.785 195 E N -0.669 119.443 120.200 -0.146 0.000 2.358 195 E HA 0.010 4.359 4.350 -0.002 0.000 0.195 195 E C 0.715 177.237 176.600 -0.131 0.000 1.010 195 E CA -0.118 56.207 56.400 -0.126 0.000 0.856 195 E CB -0.797 28.810 29.700 -0.156 0.000 0.795 195 E HN 0.155 nan 8.360 nan 0.000 0.504 196 L N 1.694 122.813 121.223 -0.173 0.000 2.513 196 L HA -0.018 4.320 4.340 -0.002 0.000 0.272 196 L C 0.248 177.070 176.870 -0.081 0.000 1.187 196 L CA 0.700 55.453 54.840 -0.146 0.000 0.895 196 L CB 0.593 42.525 42.059 -0.212 0.000 1.147 196 L HN -0.070 nan 8.230 nan 0.000 0.483 197 D N 3.838 124.210 120.400 -0.047 0.000 2.490 197 D HA 0.132 4.770 4.640 -0.002 0.000 0.244 197 D C 0.201 176.505 176.300 0.007 0.000 0.979 197 D CA 1.281 55.273 54.000 -0.014 0.000 0.924 197 D CB 0.379 41.177 40.800 -0.003 0.000 1.075 197 D HN 0.432 nan 8.370 nan 0.000 0.488 198 V N -2.247 117.671 119.914 0.007 0.000 3.182 198 V HA 0.633 4.752 4.120 -0.002 0.000 0.308 198 V C -0.919 175.185 176.094 0.017 0.000 1.240 198 V CA -1.055 61.261 62.300 0.026 0.000 1.063 198 V CB 2.675 34.519 31.823 0.034 0.000 1.076 198 V HN -0.180 nan 8.190 nan 0.000 0.446 199 M N 1.374 120.992 119.600 0.029 0.000 2.664 199 M HA 0.961 5.440 4.480 -0.002 0.000 0.314 199 M C -0.165 176.139 176.300 0.006 0.000 1.200 199 M CA -0.342 54.965 55.300 0.012 0.000 0.916 199 M CB 1.760 34.379 32.600 0.031 0.000 1.717 199 M HN 1.345 nan 8.290 nan 0.000 0.470 200 A N 1.881 124.690 122.820 -0.017 0.000 2.599 200 A HA 0.898 5.217 4.320 -0.002 0.000 0.290 200 A C -2.892 174.607 177.584 -0.142 0.000 1.101 200 A CA -1.344 50.643 52.037 -0.083 0.000 0.674 200 A CB 1.098 20.076 19.000 -0.036 0.000 1.277 200 A HN 0.507 nan 8.150 nan 0.000 0.419 201 P HA 0.278 nan 4.420 nan 0.000 0.264 201 P C 0.604 177.861 177.300 -0.072 0.000 1.193 201 P CA 0.941 63.895 63.100 -0.243 0.000 0.763 201 P CB 0.631 32.092 31.700 -0.398 0.000 0.810 202 G N 1.720 110.571 108.800 0.085 0.000 4.213 202 G HA2 0.273 4.232 3.960 -0.002 0.000 0.274 202 G HA3 0.273 4.232 3.960 -0.002 0.000 0.274 202 G C -0.645 174.432 174.900 0.295 0.000 1.033 202 G CA 0.067 45.297 45.100 0.218 0.000 0.822 202 G HN 0.403 nan 8.290 nan 0.000 0.432 203 V N 0.972 121.023 119.914 0.228 0.000 2.487 203 V HA 0.490 4.609 4.120 -0.002 0.000 0.298 203 V C 0.495 176.704 176.094 0.193 0.000 1.028 203 V CA -0.465 61.974 62.300 0.232 0.000 0.860 203 V CB 1.373 33.309 31.823 0.187 0.000 0.991 203 V HN 0.354 nan 8.190 nan 0.000 0.427 204 S N 4.657 120.466 115.700 0.181 0.000 3.524 204 S HA -0.129 4.340 4.470 -0.002 0.000 0.377 204 S C -0.017 174.696 174.600 0.188 0.000 0.949 204 S CA 0.142 58.438 58.200 0.160 0.000 1.264 204 S CB -1.009 62.266 63.200 0.125 0.000 0.918 204 S HN 0.492 nan 8.310 nan 0.000 0.517 205 I N 2.209 122.922 120.570 0.238 0.000 2.301 205 I HA 0.180 4.349 4.170 -0.002 0.000 0.292 205 I C 0.859 177.160 176.117 0.306 0.000 1.046 205 I CA -0.047 61.428 61.300 0.291 0.000 1.282 205 I CB 0.616 38.843 38.000 0.380 0.000 1.409 205 I HN 0.338 nan 8.210 nan 0.000 0.484 206 Q N 4.510 124.418 119.800 0.181 0.000 2.288 206 Q HA 0.419 4.758 4.340 -0.002 0.000 0.258 206 Q C -0.086 175.897 176.000 -0.028 0.000 0.957 206 Q CA 0.044 55.916 55.803 0.115 0.000 0.919 206 Q CB 2.282 31.064 28.738 0.072 0.000 1.185 206 Q HN 0.694 nan 8.270 nan 0.000 0.408 207 S N 0.679 116.279 115.700 -0.167 0.000 2.752 207 S HA 0.461 4.930 4.470 -0.002 0.000 0.284 207 S C -0.968 173.514 174.600 -0.197 0.000 1.189 207 S CA -0.522 57.437 58.200 -0.401 0.000 0.835 207 S CB 1.082 63.651 63.200 -1.051 0.000 1.192 207 S HN 0.648 nan 8.310 nan 0.000 0.506 208 T N 1.344 115.755 114.554 -0.238 0.000 2.916 208 T HA 0.537 4.886 4.350 -0.002 0.000 0.303 208 T C -0.162 174.409 174.700 -0.215 0.000 1.025 208 T CA -0.186 61.709 62.100 -0.342 0.000 1.142 208 T CB -0.288 68.213 68.868 -0.611 0.000 0.947 208 T HN 0.449 nan 8.240 nan 0.000 0.544 209 L N 3.289 124.431 121.223 -0.136 0.000 2.354 209 L HA 0.522 4.861 4.340 -0.002 0.000 0.264 209 L C -2.427 174.479 176.870 0.061 0.000 1.008 209 L CA -3.181 51.655 54.840 -0.007 0.000 0.819 209 L CB 2.653 44.700 42.059 -0.020 0.000 1.339 209 L HN 0.429 nan 8.230 nan 0.000 0.420 210 P HA 0.107 nan 4.420 nan 0.000 0.266 210 P C 0.369 177.664 177.300 -0.007 0.000 1.195 210 P CA 0.525 63.656 63.100 0.051 0.000 0.768 210 P CB 0.552 32.281 31.700 0.048 0.000 0.838 211 G N 2.422 111.195 108.800 -0.045 0.000 2.142 211 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.225 211 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.225 211 G C 0.466 175.246 174.900 -0.200 0.000 1.015 211 G CA 0.031 45.075 45.100 -0.093 0.000 0.716 211 G HN 0.695 nan 8.290 nan 0.000 0.508 212 N N -1.332 117.123 118.700 -0.410 0.000 2.740 212 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 212 N C 0.378 175.600 175.510 -0.480 0.000 1.062 212 N CA 1.913 54.532 53.050 -0.719 0.000 0.704 212 N CB -0.436 37.797 38.487 -0.423 0.000 0.968 212 N HN 0.785 nan 8.380 nan 0.000 0.547 213 K N 0.127 120.292 120.400 -0.391 0.000 2.313 213 K HA 0.565 4.884 4.320 -0.002 0.000 0.235 213 K C -0.526 175.757 176.600 -0.529 0.000 1.035 213 K CA -0.343 55.779 56.287 -0.274 0.000 0.868 213 K CB 0.996 33.434 32.500 -0.104 0.000 1.232 213 K HN 0.144 nan 8.250 nan 0.000 0.459 214 Y N -1.537 118.805 120.300 0.071 0.000 2.534 214 Y HA 0.594 5.143 4.550 -0.002 0.000 0.345 214 Y C 0.341 176.234 175.900 -0.011 0.000 1.031 214 Y CA -0.842 57.274 58.100 0.028 0.000 1.022 214 Y CB 2.922 41.396 38.460 0.022 0.000 1.292 214 Y HN 0.748 nan 8.280 nan 0.000 0.459 215 G N 0.206 109.079 108.800 0.122 0.000 2.576 215 G HA2 0.652 4.611 3.960 -0.002 0.000 0.290 215 G HA3 0.652 4.611 3.960 -0.002 0.000 0.290 215 G C -2.100 172.838 174.900 0.063 0.000 1.442 215 G CA -0.605 44.504 45.100 0.014 0.000 0.792 215 G HN 0.759 nan 8.290 nan 0.000 0.491 216 A N -0.201 122.609 122.820 -0.017 0.000 2.330 216 A HA 0.876 5.195 4.320 -0.002 0.000 0.327 216 A C -1.589 175.958 177.584 -0.061 0.000 1.155 216 A CA -0.506 51.568 52.037 0.062 0.000 0.803 216 A CB 1.039 20.088 19.000 0.082 0.000 1.208 216 A HN 0.700 nan 8.150 nan 0.000 0.477 217 Y N 0.736 121.010 120.300 -0.043 0.000 2.609 217 Y HA 0.483 5.032 4.550 -0.002 0.000 0.342 217 Y C -0.155 175.709 175.900 -0.059 0.000 1.058 217 Y CA -1.713 56.281 58.100 -0.177 0.000 1.055 217 Y CB 2.149 40.321 38.460 -0.480 0.000 1.292 217 Y HN 0.699 nan 8.280 nan 0.000 0.476 218 N N 0.184 118.932 118.700 0.081 0.000 2.335 218 N HA 0.774 5.513 4.740 -0.002 0.000 0.304 218 N C -0.394 175.006 175.510 -0.183 0.000 1.135 218 N CA -0.306 52.765 53.050 0.034 0.000 0.817 218 N CB 2.211 40.703 38.487 0.009 0.000 1.294 218 N HN 0.878 nan 8.380 nan 0.000 0.497 219 G N -1.223 107.536 108.800 -0.068 0.000 2.353 219 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.308 219 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.308 219 G C 0.283 175.273 174.900 0.151 0.000 1.418 219 G CA -0.073 44.862 45.100 -0.276 0.000 0.966 219 G HN 0.467 nan 8.290 nan 0.000 0.638 220 T N -1.586 113.081 114.554 0.189 0.000 3.118 220 T HA 0.279 4.628 4.350 -0.002 0.000 0.260 220 T C 1.453 176.233 174.700 0.134 0.000 1.139 220 T CA 1.445 63.657 62.100 0.187 0.000 1.085 220 T CB -0.099 68.865 68.868 0.161 0.000 0.934 220 T HN 0.657 nan 8.240 nan 0.000 0.518 224 S N 1.089 116.893 115.700 0.172 0.000 2.380 224 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 224 S C -0.109 174.564 174.600 0.122 0.000 1.050 224 S CA 2.458 60.735 58.200 0.128 0.000 1.100 224 S CB -0.821 62.441 63.200 0.104 0.000 0.984 224 S HN 0.460 nan 8.310 nan 0.000 0.434 225 P HA -0.122 nan 4.420 nan 0.000 0.217 225 P C 0.719 178.019 177.300 -0.001 0.000 1.148 225 P CA 1.673 64.787 63.100 0.023 0.000 0.828 225 P CB -0.382 31.296 31.700 -0.037 0.000 0.783 226 H N -0.994 118.105 119.070 0.049 0.000 2.387 226 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 226 H C 1.908 177.259 175.328 0.038 0.000 1.099 226 H CA 1.436 57.507 56.048 0.038 0.000 1.315 226 H CB -0.663 29.120 29.762 0.035 0.000 1.380 226 H HN -0.071 nan 8.280 nan 0.000 0.513 227 V N 0.152 120.168 119.914 0.170 0.000 2.407 227 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 227 V C 2.542 178.689 176.094 0.089 0.000 1.041 227 V CA 1.323 63.690 62.300 0.112 0.000 1.040 227 V CB -0.867 31.014 31.823 0.096 0.000 0.671 227 V HN 0.552 nan 8.190 nan 0.000 0.455 228 A N 0.916 123.785 122.820 0.082 0.000 1.908 228 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 228 A C 2.402 180.026 177.584 0.066 0.000 1.181 228 A CA 2.059 54.139 52.037 0.072 0.000 0.627 228 A CB -1.250 17.791 19.000 0.068 0.000 0.818 228 A HN 0.526 nan 8.150 nan 0.000 0.445 229 G N -0.646 108.188 108.800 0.057 0.000 2.422 229 G HA2 0.015 3.974 3.960 -0.002 0.000 0.218 229 G HA3 0.015 3.974 3.960 -0.002 0.000 0.218 229 G C 1.722 176.662 174.900 0.067 0.000 1.146 229 G CA 1.417 46.549 45.100 0.054 0.000 0.769 229 G HN 0.799 nan 8.290 nan 0.000 0.547 230 A N 1.317 124.181 122.820 0.073 0.000 1.877 230 A HA 0.241 4.560 4.320 -0.002 0.000 0.216 230 A C 2.837 180.457 177.584 0.061 0.000 1.186 230 A CA 2.276 54.353 52.037 0.066 0.000 0.620 230 A CB -0.875 18.167 19.000 0.070 0.000 0.822 230 A HN 0.825 nan 8.150 nan 0.000 0.443 231 A N -0.173 122.688 122.820 0.068 0.000 1.940 231 A HA 0.103 4.422 4.320 -0.002 0.000 0.219 231 A C 2.472 180.089 177.584 0.054 0.000 1.176 231 A CA 2.208 54.286 52.037 0.069 0.000 0.631 231 A CB -0.948 18.098 19.000 0.075 0.000 0.814 231 A HN 1.066 nan 8.150 nan 0.000 0.446 232 A N -0.278 122.576 122.820 0.057 0.000 1.873 232 A HA -0.021 4.298 4.320 -0.002 0.000 0.215 232 A C 2.156 179.764 177.584 0.040 0.000 1.186 232 A CA 1.472 53.540 52.037 0.052 0.000 0.616 232 A CB -0.604 18.434 19.000 0.063 0.000 0.823 232 A HN 0.469 nan 8.150 nan 0.000 0.442 233 L N -0.605 120.647 121.223 0.048 0.000 2.083 233 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 233 L C 2.441 179.286 176.870 -0.042 0.000 1.083 233 L CA 1.235 56.101 54.840 0.044 0.000 0.752 233 L CB -0.563 41.539 42.059 0.071 0.000 0.899 233 L HN 0.375 nan 8.230 nan 0.000 0.433 234 I N -0.356 120.182 120.570 -0.052 0.000 2.163 234 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 234 I C 2.346 178.334 176.117 -0.216 0.000 1.085 234 I CA 1.452 62.667 61.300 -0.142 0.000 1.347 234 I CB -0.358 37.607 38.000 -0.058 0.000 1.044 234 I HN 0.163 nan 8.210 nan 0.000 0.408 235 L N 0.428 121.593 121.223 -0.097 0.000 2.191 235 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 235 L C 2.662 179.465 176.870 -0.112 0.000 1.103 235 L CA 1.455 56.245 54.840 -0.084 0.000 0.769 235 L CB -0.701 41.358 42.059 -0.000 0.000 0.908 235 L HN 0.384 nan 8.230 nan 0.000 0.438 236 S N -0.710 114.939 115.700 -0.086 0.000 2.428 236 S HA -0.196 4.273 4.470 -0.002 0.000 0.230 236 S C 1.936 176.463 174.600 -0.122 0.000 1.014 236 S CA 0.884 59.072 58.200 -0.020 0.000 0.957 236 S CB -0.134 63.131 63.200 0.108 0.000 0.784 236 S HN 0.399 nan 8.310 nan 0.000 0.499 237 K N 0.507 120.615 120.400 -0.485 0.000 2.211 237 K HA 0.052 4.371 4.320 -0.002 0.000 0.201 237 K C -0.029 175.919 176.600 -1.087 0.000 1.052 237 K CA 0.562 56.203 56.287 -1.078 0.000 0.973 237 K CB 0.212 31.827 32.500 -1.475 0.000 0.766 237 K HN 0.394 nan 8.250 nan 0.000 0.466 238 H N 0.467 119.210 119.070 -0.545 0.000 2.380 238 H HA 0.164 4.719 4.556 -0.001 0.000 0.231 238 H C -2.171 172.947 175.328 -0.349 0.000 1.415 238 H CA -1.923 53.747 56.048 -0.630 0.000 1.433 238 H CB 1.485 30.246 29.762 -1.669 0.000 1.544 238 H HN 0.175 nan 8.280 nan 0.000 0.503 239 P HA -0.137 nan 4.420 nan 0.000 0.218 239 P C 0.967 178.301 177.300 0.057 0.000 1.148 239 P CA 0.903 63.992 63.100 -0.019 0.000 0.822 239 P CB 0.681 32.376 31.700 -0.009 0.000 0.784 240 N N -1.503 117.259 118.700 0.103 0.000 2.515 240 N HA -0.047 4.692 4.740 -0.002 0.000 0.185 240 N C 0.455 176.145 175.510 0.300 0.000 1.109 240 N CA 0.407 53.561 53.050 0.173 0.000 0.903 240 N CB -0.239 38.341 38.487 0.156 0.000 0.969 240 N HN 0.184 nan 8.380 nan 0.000 0.450 241 W N 2.019 123.347 121.300 0.047 0.000 2.150 241 W HA 0.094 4.754 4.660 -0.001 0.000 0.341 241 W C 1.366 177.894 176.519 0.015 0.000 1.276 241 W CA -0.846 56.511 57.345 0.020 0.000 1.238 241 W CB -0.268 29.201 29.460 0.016 0.000 1.128 241 W HN -0.156 nan 8.180 nan 0.000 0.581 242 T N -0.555 114.118 114.554 0.198 0.000 2.881 242 T HA 0.141 4.490 4.350 -0.002 0.000 0.278 242 T C 1.151 175.919 174.700 0.113 0.000 0.982 242 T CA -0.530 61.633 62.100 0.106 0.000 0.989 242 T CB 0.851 69.741 68.868 0.036 0.000 1.058 242 T HN 0.406 nan 8.240 nan 0.000 0.529 243 N N 0.543 119.289 118.700 0.077 0.000 2.223 243 N HA -0.111 4.628 4.740 -0.002 0.000 0.185 243 N C 1.562 177.105 175.510 0.055 0.000 1.016 243 N CA 1.396 54.491 53.050 0.075 0.000 0.863 243 N CB -1.627 36.892 38.487 0.053 0.000 0.983 243 N HN 0.656 nan 8.380 nan 0.000 0.429 244 T N 1.481 116.049 114.554 0.023 0.000 2.635 244 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 244 T C 1.882 176.558 174.700 -0.039 0.000 1.040 244 T CA 1.584 63.677 62.100 -0.012 0.000 1.156 244 T CB -0.256 68.591 68.868 -0.036 0.000 0.863 244 T HN 0.362 nan 8.240 nan 0.000 0.430 245 Q N -0.045 119.714 119.800 -0.068 0.000 2.084 245 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 245 Q C 2.592 178.591 176.000 -0.001 0.000 0.978 245 Q CA 1.160 56.848 55.803 -0.191 0.000 0.844 245 Q CB -0.287 28.205 28.738 -0.409 0.000 0.898 245 Q HN 0.346 nan 8.270 nan 0.000 0.426 246 V N 0.785 120.816 119.914 0.195 0.000 2.307 246 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 246 V C 2.326 178.510 176.094 0.149 0.000 1.045 246 V CA 2.085 64.548 62.300 0.272 0.000 1.024 246 V CB -0.585 31.374 31.823 0.227 0.000 0.651 246 V HN 0.329 nan 8.190 nan 0.000 0.449 247 R N 0.045 120.598 120.500 0.087 0.000 2.073 247 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 247 R C 2.484 178.806 176.300 0.038 0.000 1.134 247 R CA 2.024 58.158 56.100 0.058 0.000 0.952 247 R CB -0.378 29.945 30.300 0.040 0.000 0.850 247 R HN 0.474 nan 8.270 nan 0.000 0.433 248 S N -0.044 115.662 115.700 0.010 0.000 2.343 248 S HA -0.168 4.301 4.470 -0.002 0.000 0.219 248 S C 1.920 176.519 174.600 -0.002 0.000 1.033 248 S CA 1.572 59.761 58.200 -0.020 0.000 1.014 248 S CB -0.422 62.734 63.200 -0.073 0.000 0.915 248 S HN 0.462 nan 8.310 nan 0.000 0.435 249 S N 0.769 116.477 115.700 0.013 0.000 2.402 249 S HA -0.034 4.434 4.470 -0.002 0.000 0.233 249 S C 1.727 176.381 174.600 0.089 0.000 1.030 249 S CA 0.943 59.186 58.200 0.072 0.000 1.003 249 S CB -0.401 62.925 63.200 0.209 0.000 0.813 249 S HN 0.376 nan 8.310 nan 0.000 0.477 250 L N 0.519 121.795 121.223 0.088 0.000 2.095 250 L HA 0.024 4.363 4.340 -0.002 0.000 0.204 250 L C 2.531 179.432 176.870 0.052 0.000 1.080 250 L CA 1.230 56.115 54.840 0.074 0.000 0.759 250 L CB -0.391 41.713 42.059 0.075 0.000 0.914 250 L HN 0.337 nan 8.230 nan 0.000 0.439 251 E N -0.224 120.001 120.200 0.041 0.000 2.285 251 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 251 E C 1.041 177.656 176.600 0.025 0.000 0.997 251 E CA 0.460 56.878 56.400 0.031 0.000 0.845 251 E CB 0.041 29.755 29.700 0.024 0.000 0.782 251 E HN 0.399 nan 8.360 nan 0.000 0.491 252 N N 0.338 119.051 118.700 0.021 0.000 2.280 252 N HA -0.016 4.723 4.740 -0.002 0.000 0.192 252 N C 0.613 176.135 175.510 0.020 0.000 1.109 252 N CA 0.678 53.736 53.050 0.014 0.000 0.855 252 N CB 0.860 39.346 38.487 -0.001 0.000 0.974 252 N HN 0.148 nan 8.380 nan 0.000 0.482 253 T N -3.567 111.006 114.554 0.031 0.000 3.170 253 T HA 0.109 4.458 4.350 -0.002 0.000 0.288 253 T C 0.763 175.482 174.700 0.031 0.000 0.992 253 T CA -0.483 61.636 62.100 0.033 0.000 0.909 253 T CB -0.272 68.623 68.868 0.045 0.000 1.133 253 T HN 0.036 nan 8.240 nan 0.000 0.530 254 T N 0.451 115.024 114.554 0.031 0.000 2.726 254 T HA 0.365 4.714 4.350 -0.002 0.000 0.294 254 T C 0.075 174.791 174.700 0.025 0.000 1.013 254 T CA -0.258 61.861 62.100 0.032 0.000 0.996 254 T CB 0.513 69.404 68.868 0.039 0.000 1.016 254 T HN 0.094 nan 8.240 nan 0.000 0.529 255 T N 2.523 117.093 114.554 0.026 0.000 2.743 255 T HA 0.325 4.674 4.350 -0.002 0.000 0.292 255 T C 0.203 174.914 174.700 0.018 0.000 0.972 255 T CA -0.853 61.258 62.100 0.018 0.000 0.967 255 T CB 0.460 69.338 68.868 0.017 0.000 0.926 255 T HN 0.432 nan 8.240 nan 0.000 0.459 256 K N 3.395 123.797 120.400 0.003 0.000 2.202 256 K HA 0.363 4.682 4.320 -0.002 0.000 0.264 256 K C 0.356 176.923 176.600 -0.055 0.000 1.010 256 K CA -0.370 55.913 56.287 -0.007 0.000 0.940 256 K CB 1.233 33.729 32.500 -0.007 0.000 0.983 256 K HN 0.523 nan 8.250 nan 0.000 0.475 257 L N -0.136 121.014 121.223 -0.121 0.000 3.360 257 L HA 0.247 4.586 4.340 -0.002 0.000 0.303 257 L C 0.558 177.034 176.870 -0.656 0.000 1.218 257 L CA -0.310 54.332 54.840 -0.331 0.000 1.059 257 L CB 1.116 42.989 42.059 -0.310 0.000 1.468 257 L HN 0.963 nan 8.230 nan 0.000 0.614 258 G N -0.261 108.284 108.800 -0.426 0.000 2.368 258 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.302 258 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.302 258 G C -1.857 173.018 174.900 -0.041 0.000 1.329 258 G CA -0.881 43.962 45.100 -0.428 0.000 0.935 258 G HN -0.109 nan 8.290 nan 0.000 0.590 259 D N 0.201 120.690 120.400 0.150 0.000 2.531 259 D HA 0.232 4.871 4.640 -0.002 0.000 0.239 259 D C 2.002 178.542 176.300 0.399 0.000 1.144 259 D CA 0.877 55.049 54.000 0.286 0.000 0.869 259 D CB 1.208 42.221 40.800 0.355 0.000 1.160 259 D HN 0.852 nan 8.370 nan 0.000 0.484 260 S N 3.685 119.539 115.700 0.256 0.000 2.440 260 S HA -0.241 4.228 4.470 -0.002 0.000 0.238 260 S C 1.963 176.667 174.600 0.173 0.000 1.010 260 S CA 0.544 58.864 58.200 0.201 0.000 0.972 260 S CB -0.653 62.621 63.200 0.123 0.000 0.774 260 S HN 0.615 nan 8.310 nan 0.000 0.501 261 F N 1.126 121.081 119.950 0.009 0.000 2.234 261 F HA 0.021 4.549 4.527 0.002 0.000 0.299 261 F C 1.603 177.140 175.800 -0.438 0.000 1.087 261 F CA 1.090 58.950 58.000 -0.233 0.000 1.340 261 F CB -0.092 38.706 39.000 -0.336 0.000 1.031 261 F HN 0.191 nan 8.300 nan 0.000 0.500 262 Y N -2.820 117.625 120.300 0.242 0.000 2.479 262 Y HA 0.078 4.625 4.550 -0.004 0.000 0.283 262 Y C 1.042 176.818 175.900 -0.206 0.000 1.109 262 Y CA 0.680 58.806 58.100 0.043 0.000 1.239 262 Y CB -0.305 38.250 38.460 0.158 0.000 1.108 262 Y HN -0.021 nan 8.280 nan 0.000 0.548 263 Y N -0.487 119.895 120.300 0.136 0.000 2.500 263 Y HA 0.389 4.937 4.550 -0.003 0.000 0.246 263 Y C 1.672 177.588 175.900 0.026 0.000 1.146 263 Y CA -0.174 57.967 58.100 0.069 0.000 1.230 263 Y CB 0.352 38.862 38.460 0.084 0.000 1.214 263 Y HN 0.127 nan 8.280 nan 0.000 0.526 264 G N 1.372 110.239 108.800 0.112 0.000 2.594 264 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.297 264 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.297 264 G C 1.015 175.976 174.900 0.102 0.000 1.273 264 G CA 0.580 45.716 45.100 0.061 0.000 0.974 264 G HN 0.351 nan 8.290 nan 0.000 0.552 265 K N 2.062 122.506 120.400 0.073 0.000 2.525 265 K HA 0.360 4.679 4.320 -0.002 0.000 0.192 265 K C 1.256 177.904 176.600 0.080 0.000 1.029 265 K CA 0.981 57.309 56.287 0.068 0.000 1.029 265 K CB -0.115 32.412 32.500 0.045 0.000 0.814 265 K HN 1.803 nan 8.250 nan 0.000 0.503 266 G N 1.427 110.297 108.800 0.117 0.000 2.373 266 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.634 266 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.634 266 G C -1.654 173.305 174.900 0.097 0.000 1.267 266 G CA -0.910 44.264 45.100 0.124 0.000 1.008 266 G HN 0.101 nan 8.290 nan 0.000 0.497 267 L N 1.317 122.590 121.223 0.083 0.000 2.331 267 L HA 0.703 5.042 4.340 -0.002 0.000 0.278 267 L C 1.181 178.072 176.870 0.034 0.000 1.106 267 L CA -0.576 54.295 54.840 0.052 0.000 0.824 267 L CB 0.469 42.556 42.059 0.047 0.000 1.142 267 L HN 0.860 nan 8.230 nan 0.000 0.443 268 I N 1.946 122.532 120.570 0.027 0.000 2.938 268 I HA 0.279 4.448 4.170 -0.002 0.000 0.285 268 I C -0.028 176.099 176.117 0.017 0.000 1.182 268 I CA 0.029 61.346 61.300 0.029 0.000 1.388 268 I CB 0.336 38.359 38.000 0.038 0.000 1.390 268 I HN 0.755 nan 8.210 nan 0.000 0.600 269 N N 4.082 122.795 118.700 0.022 0.000 2.607 269 N HA 0.109 4.848 4.740 -0.002 0.000 0.271 269 N C -0.128 175.394 175.510 0.020 0.000 1.142 269 N CA -0.516 52.542 53.050 0.012 0.000 0.810 269 N CB 1.823 40.318 38.487 0.013 0.000 1.306 269 N HN 0.698 nan 8.380 nan 0.000 0.536 270 V N 3.411 123.332 119.914 0.012 0.000 2.809 270 V HA -0.095 4.024 4.120 -0.002 0.000 0.256 270 V C 2.060 178.161 176.094 0.011 0.000 1.080 270 V CA 2.064 64.375 62.300 0.019 0.000 1.102 270 V CB -0.228 31.604 31.823 0.015 0.000 0.705 270 V HN 0.752 nan 8.190 nan 0.000 0.475 271 Q N -0.108 119.691 119.800 -0.000 0.000 2.079 271 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 271 Q C 2.198 178.211 176.000 0.021 0.000 0.974 271 Q CA 2.035 57.840 55.803 0.002 0.000 0.840 271 Q CB -0.318 28.417 28.738 -0.005 0.000 0.898 271 Q HN 0.716 nan 8.270 nan 0.000 0.430 272 A N 0.963 123.799 122.820 0.027 0.000 1.855 272 A HA -0.059 4.260 4.320 -0.002 0.000 0.215 272 A C 2.364 179.986 177.584 0.064 0.000 1.191 272 A CA 1.617 53.678 52.037 0.040 0.000 0.613 272 A CB -1.213 17.807 19.000 0.034 0.000 0.829 272 A HN 0.561 nan 8.150 nan 0.000 0.442 273 A N -0.147 122.714 122.820 0.067 0.000 1.958 273 A HA 0.045 4.364 4.320 -0.002 0.000 0.221 273 A C 2.385 180.055 177.584 0.142 0.000 1.178 273 A CA 2.321 54.421 52.037 0.105 0.000 0.642 273 A CB -0.924 18.131 19.000 0.092 0.000 0.816 273 A HN 1.172 nan 8.150 nan 0.000 0.453 274 A N -2.046 120.819 122.820 0.075 0.000 2.119 274 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 274 A C 0.931 178.574 177.584 0.099 0.000 1.153 274 A CA 1.000 53.051 52.037 0.023 0.000 0.692 274 A CB -0.296 18.668 19.000 -0.061 0.000 0.799 274 A HN 0.682 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.881 119.800 0.136 0.000 2.315 275 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 275 Q CA 0.000 55.908 55.803 0.176 0.000 1.022 275 Q CB 0.000 28.861 28.738 0.206 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481