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 1sbn_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 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 0.000 177.540 177.584 -0.073 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 Q N 0.407 120.173 119.800 -0.057 0.000 2.230 2 Q HA 0.655 4.995 4.340 0.000 0.000 0.253 2 Q C -0.277 175.687 176.000 -0.060 0.000 0.919 2 Q CA -0.083 55.680 55.803 -0.066 0.000 0.908 2 Q CB 1.295 30.013 28.738 -0.034 0.000 1.245 2 Q HN 1.219 nan 8.270 nan 0.000 0.437 3 S N 2.341 117.997 115.700 -0.073 0.000 2.548 3 S HA 0.584 5.055 4.470 0.000 0.000 0.286 3 S C -1.290 173.292 174.600 -0.030 0.000 1.098 3 S CA -0.701 57.468 58.200 -0.052 0.000 0.930 3 S CB 1.641 64.793 63.200 -0.081 0.000 1.070 3 S HN 0.426 nan 8.310 nan 0.000 0.480 4 V N 4.883 124.796 119.914 -0.001 0.000 2.328 4 V HA 0.431 4.551 4.120 0.000 0.000 0.278 4 V C -2.215 173.895 176.094 0.027 0.000 1.021 4 V CA -1.695 60.614 62.300 0.014 0.000 0.838 4 V CB 0.622 32.461 31.823 0.028 0.000 0.999 4 V HN 0.796 nan 8.190 nan 0.000 0.447 5 P HA 0.017 nan 4.420 nan 0.000 0.267 5 P C 0.535 177.860 177.300 0.041 0.000 1.200 5 P CA -0.123 62.987 63.100 0.018 0.000 0.772 5 P CB 0.284 31.964 31.700 -0.034 0.000 0.855 6 Y N 1.044 121.377 120.300 0.053 0.000 2.256 6 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 6 Y C 2.029 177.961 175.900 0.053 0.000 1.155 6 Y CA 1.712 59.840 58.100 0.045 0.000 1.203 6 Y CB -1.478 37.003 38.460 0.035 0.000 0.980 6 Y HN 0.366 nan 8.280 nan 0.000 0.530 7 G N 0.571 108.978 108.800 -0.656 0.000 2.443 7 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 7 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 7 G C 1.536 176.405 174.900 -0.051 0.000 1.131 7 G CA 1.141 45.961 45.100 -0.467 0.000 0.775 7 G HN 0.410 nan 8.290 nan 0.000 0.547 8 V N 1.102 121.047 119.914 0.053 0.000 2.270 8 V HA -0.167 3.953 4.120 0.000 0.000 0.245 8 V C 3.073 179.183 176.094 0.027 0.000 1.043 8 V CA 2.206 64.554 62.300 0.080 0.000 1.014 8 V CB -0.688 31.166 31.823 0.053 0.000 0.645 8 V HN 0.351 nan 8.190 nan 0.000 0.447 9 S N -0.542 115.176 115.700 0.030 0.000 2.359 9 S HA -0.334 4.136 4.470 0.000 0.000 0.224 9 S C 2.027 176.648 174.600 0.034 0.000 1.035 9 S CA 2.004 60.219 58.200 0.025 0.000 1.018 9 S CB -0.443 62.788 63.200 0.050 0.000 0.876 9 S HN 0.686 nan 8.310 nan 0.000 0.448 10 Q N 0.861 120.700 119.800 0.065 0.000 2.248 10 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 10 Q C 1.840 177.858 176.000 0.029 0.000 0.984 10 Q CA 1.621 57.464 55.803 0.067 0.000 0.875 10 Q CB -0.342 28.480 28.738 0.139 0.000 0.910 10 Q HN 0.829 nan 8.270 nan 0.000 0.433 11 I N -3.675 116.904 120.570 0.015 0.000 3.860 11 I HA 0.214 4.385 4.170 0.000 0.000 0.319 11 I C -0.139 175.988 176.117 0.017 0.000 1.279 11 I CA -0.097 61.215 61.300 0.020 0.000 1.220 11 I CB 0.261 38.282 38.000 0.035 0.000 1.027 11 I HN -0.043 nan 8.210 nan 0.000 0.428 12 K N 0.874 121.275 120.400 0.001 0.000 3.117 12 K HA -0.207 4.113 4.320 0.000 0.000 0.269 12 K C 1.119 177.684 176.600 -0.059 0.000 1.098 12 K CA 0.409 56.683 56.287 -0.020 0.000 0.785 12 K CB -1.716 30.782 32.500 -0.002 0.000 1.242 12 K HN 0.631 nan 8.250 nan 0.000 0.491 13 A N 0.550 123.310 122.820 -0.101 0.000 2.015 13 A HA -0.036 4.284 4.320 0.000 0.000 0.219 13 A C -0.363 176.903 177.584 -0.530 0.000 1.163 13 A CA 1.167 53.079 52.037 -0.208 0.000 0.646 13 A CB -0.590 18.329 19.000 -0.135 0.000 0.806 13 A HN 0.329 nan 8.150 nan 0.000 0.448 14 P HA -0.133 nan 4.420 nan 0.000 0.220 14 P C 1.518 178.725 177.300 -0.156 0.000 1.148 14 P CA 1.742 64.629 63.100 -0.355 0.000 0.803 14 P CB -0.104 31.502 31.700 -0.156 0.000 0.782 15 A N 0.358 123.126 122.820 -0.087 0.000 1.902 15 A HA -0.130 4.190 4.320 0.000 0.000 0.217 15 A C 2.383 179.992 177.584 0.042 0.000 1.181 15 A CA 1.227 53.257 52.037 -0.011 0.000 0.623 15 A CB -1.468 17.533 19.000 0.000 0.000 0.818 15 A HN 0.103 nan 8.150 nan 0.000 0.443 16 L N -1.067 120.181 121.223 0.042 0.000 2.072 16 L HA -0.146 4.194 4.340 0.000 0.000 0.205 16 L C 2.470 179.507 176.870 0.279 0.000 1.079 16 L CA 1.889 56.845 54.840 0.193 0.000 0.752 16 L CB -1.230 40.941 42.059 0.187 0.000 0.906 16 L HN 0.625 nan 8.230 nan 0.000 0.436 17 H N -1.066 118.049 119.070 0.076 0.000 2.352 17 H HA -0.160 4.396 4.556 0.000 0.000 0.299 17 H C 2.445 177.771 175.328 -0.005 0.000 1.097 17 H CA 1.396 57.464 56.048 0.033 0.000 1.311 17 H CB 0.096 29.870 29.762 0.020 0.000 1.377 17 H HN 0.371 nan 8.280 nan 0.000 0.504 18 S N 0.905 116.675 115.700 0.118 0.000 2.447 18 S HA -0.160 4.310 4.470 0.000 0.000 0.233 18 S C 1.812 176.417 174.600 0.008 0.000 1.006 18 S CA 0.990 59.218 58.200 0.047 0.000 0.957 18 S CB -0.020 63.200 63.200 0.034 0.000 0.773 18 S HN 0.461 nan 8.310 nan 0.000 0.507 19 Q N 0.252 120.061 119.800 0.015 0.000 2.389 19 Q HA 0.331 4.671 4.340 0.000 0.000 0.204 19 Q C 1.438 177.249 176.000 -0.316 0.000 0.944 19 Q CA 0.480 56.264 55.803 -0.033 0.000 0.908 19 Q CB 0.074 28.911 28.738 0.164 0.000 1.002 19 Q HN 0.770 nan 8.270 nan 0.000 0.493 20 G N -0.378 108.238 108.800 -0.306 0.000 2.168 20 G HA2 -0.230 3.730 3.960 0.000 0.000 0.197 20 G HA3 -0.230 3.730 3.960 0.000 0.000 0.197 20 G C -0.640 173.982 174.900 -0.463 0.000 0.997 20 G CA -0.633 44.236 45.100 -0.385 0.000 0.658 20 G HN 0.232 nan 8.290 nan 0.000 0.513 21 Y N 2.115 122.427 120.300 0.019 0.000 2.585 21 Y HA 0.444 4.994 4.550 0.000 0.000 0.354 21 Y C 1.771 177.685 175.900 0.023 0.000 1.024 21 Y CA 0.434 58.543 58.100 0.014 0.000 1.321 21 Y CB 0.825 39.292 38.460 0.012 0.000 1.151 21 Y HN 0.237 nan 8.280 nan 0.000 0.525 22 T N -1.883 112.703 114.554 0.054 0.000 3.084 22 T HA 0.359 4.709 4.350 0.000 0.000 0.270 22 T C 1.245 175.926 174.700 -0.031 0.000 1.008 22 T CA 0.078 62.131 62.100 -0.078 0.000 0.900 22 T CB 0.009 68.781 68.868 -0.159 0.000 1.084 22 T HN 0.881 nan 8.240 nan 0.000 0.538 23 G N 1.215 110.042 108.800 0.046 0.000 2.165 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 23 G C 0.043 174.971 174.900 0.046 0.000 1.035 23 G CA -0.077 45.057 45.100 0.056 0.000 0.744 23 G HN 0.650 nan 8.290 nan 0.000 0.501 24 S N -0.409 115.315 115.700 0.040 0.000 2.546 24 S HA 0.313 4.784 4.470 0.000 0.000 0.290 24 S C 1.439 176.069 174.600 0.050 0.000 1.290 24 S CA 0.964 59.184 58.200 0.032 0.000 1.069 24 S CB 0.201 63.412 63.200 0.019 0.000 0.846 24 S HN 0.824 nan 8.310 nan 0.000 0.495 25 N N -0.298 118.433 118.700 0.051 0.000 2.961 25 N HA -0.178 4.562 4.740 0.000 0.000 0.223 25 N C -0.420 175.141 175.510 0.085 0.000 0.866 25 N CA 0.994 54.084 53.050 0.066 0.000 1.030 25 N CB -1.058 37.461 38.487 0.054 0.000 1.037 25 N HN 0.346 nan 8.380 nan 0.000 0.608 26 V N 1.531 121.496 119.914 0.085 0.000 2.508 26 V HA 0.097 4.217 4.120 0.000 0.000 0.281 26 V C 0.681 176.854 176.094 0.132 0.000 1.041 26 V CA 0.352 62.710 62.300 0.098 0.000 1.016 26 V CB 1.319 33.196 31.823 0.089 0.000 0.984 26 V HN 0.064 nan 8.190 nan 0.000 0.478 27 K N 4.208 124.700 120.400 0.153 0.000 2.264 27 K HA 0.581 4.901 4.320 0.000 0.000 0.277 27 K C -1.005 175.716 176.600 0.201 0.000 1.067 27 K CA -0.349 56.076 56.287 0.230 0.000 0.900 27 K CB 1.547 34.124 32.500 0.128 0.000 1.124 27 K HN 0.510 nan 8.250 nan 0.000 0.469 28 V N 2.005 122.087 119.914 0.280 0.000 2.555 28 V HA 0.491 4.611 4.120 0.000 0.000 0.302 28 V C -0.328 175.942 176.094 0.293 0.000 1.038 28 V CA -1.117 61.312 62.300 0.215 0.000 0.887 28 V CB 1.713 33.626 31.823 0.149 0.000 0.991 28 V HN 0.807 nan 8.190 nan 0.000 0.434 29 A N 4.254 127.205 122.820 0.218 0.000 2.253 29 A HA 0.712 5.032 4.320 0.000 0.000 0.316 29 A C -0.489 177.180 177.584 0.141 0.000 1.327 29 A CA -0.423 51.741 52.037 0.212 0.000 0.917 29 A CB 0.749 19.860 19.000 0.185 0.000 1.162 29 A HN 0.684 nan 8.150 nan 0.000 0.535 30 V N 5.148 125.133 119.914 0.118 0.000 2.368 30 V HA 0.169 4.289 4.120 0.000 0.000 0.266 30 V C 0.151 176.281 176.094 0.060 0.000 1.045 30 V CA -0.013 62.335 62.300 0.079 0.000 0.899 30 V CB 0.726 32.586 31.823 0.060 0.000 1.006 30 V HN 0.722 nan 8.190 nan 0.000 0.470 31 I N 5.730 126.342 120.570 0.070 0.000 2.294 31 I HA 0.393 4.563 4.170 0.000 0.000 0.295 31 I C 0.252 176.416 176.117 0.078 0.000 1.098 31 I CA 0.546 61.883 61.300 0.061 0.000 1.277 31 I CB 0.201 38.250 38.000 0.083 0.000 1.434 31 I HN 0.701 nan 8.210 nan 0.000 0.498 32 D N 2.638 123.074 120.400 0.059 0.000 3.734 32 D HA 0.058 4.698 4.640 0.000 0.000 0.350 32 D C 0.236 176.569 176.300 0.055 0.000 1.511 32 D CA -0.162 53.893 54.000 0.092 0.000 0.956 32 D CB 1.307 42.191 40.800 0.139 0.000 1.470 32 D HN 0.307 nan 8.370 nan 0.000 0.598 33 S N 0.087 115.833 115.700 0.077 0.000 2.710 33 S HA 0.495 4.965 4.470 0.000 0.000 0.224 33 S C 0.924 175.523 174.600 -0.002 0.000 0.948 33 S CA 0.909 59.129 58.200 0.033 0.000 0.949 33 S CB -0.170 63.056 63.200 0.044 0.000 0.778 33 S HN 0.959 nan 8.310 nan 0.000 0.498 34 G N 0.966 109.755 108.800 -0.019 0.000 2.685 34 G HA2 -0.070 3.890 3.960 0.000 0.000 0.387 34 G HA3 -0.070 3.890 3.960 0.000 0.000 0.387 34 G C -0.923 173.973 174.900 -0.008 0.000 1.324 34 G CA -0.500 44.561 45.100 -0.065 0.000 0.878 34 G HN 0.693 nan 8.290 nan 0.000 0.527 35 I N 0.098 120.667 120.570 -0.002 0.000 2.512 35 I HA 0.268 4.438 4.170 0.000 0.000 0.287 35 I C -0.666 175.501 176.117 0.082 0.000 1.069 35 I CA -0.846 60.479 61.300 0.042 0.000 1.056 35 I CB 1.998 40.029 38.000 0.052 0.000 1.229 35 I HN 0.571 nan 8.210 nan 0.000 0.429 36 D N 4.577 125.017 120.400 0.066 0.000 2.359 36 D HA -0.046 4.594 4.640 0.000 0.000 0.273 36 D C 1.303 177.660 176.300 0.096 0.000 1.362 36 D CA 0.339 54.389 54.000 0.083 0.000 1.010 36 D CB 0.884 41.728 40.800 0.073 0.000 1.090 36 D HN 0.640 nan 8.370 nan 0.000 0.521 37 S N 1.627 117.400 115.700 0.122 0.000 2.561 37 S HA -0.128 4.343 4.470 0.000 0.000 0.225 37 S C 1.597 176.215 174.600 0.029 0.000 0.977 37 S CA 0.576 58.818 58.200 0.071 0.000 0.926 37 S CB -0.233 62.987 63.200 0.034 0.000 0.769 37 S HN 0.336 nan 8.310 nan 0.000 0.533 38 S N 0.359 116.084 115.700 0.042 0.000 2.631 38 S HA 0.089 4.559 4.470 0.000 0.000 0.217 38 S C 0.516 175.128 174.600 0.020 0.000 0.958 38 S CA -0.612 57.596 58.200 0.013 0.000 0.920 38 S CB -0.767 62.436 63.200 0.005 0.000 0.776 38 S HN 0.678 nan 8.310 nan 0.000 0.517 39 H N 2.847 121.892 119.070 -0.041 0.000 2.722 39 H HA 0.231 4.787 4.556 0.000 0.000 0.328 39 H C -1.940 173.362 175.328 -0.044 0.000 1.067 39 H CA -1.334 54.678 56.048 -0.061 0.000 1.447 39 H CB 1.569 31.281 29.762 -0.083 0.000 1.469 39 H HN 0.103 nan 8.280 nan 0.000 0.544 40 P HA -0.109 nan 4.420 nan 0.000 0.219 40 P C 0.670 178.036 177.300 0.111 0.000 1.146 40 P CA 1.144 64.224 63.100 -0.034 0.000 0.808 40 P CB 0.356 31.994 31.700 -0.104 0.000 0.779 41 D N -1.906 118.705 120.400 0.352 0.000 2.325 41 D HA 0.138 4.778 4.640 0.000 0.000 0.225 41 D C -0.224 176.166 176.300 0.149 0.000 1.096 41 D CA 0.212 54.384 54.000 0.287 0.000 0.844 41 D CB -0.078 40.982 40.800 0.434 0.000 0.925 41 D HN -0.069 nan 8.370 nan 0.000 0.513 42 L N 0.220 121.518 121.223 0.125 0.000 2.393 42 L HA 0.510 4.850 4.340 0.000 0.000 0.260 42 L C -1.103 175.770 176.870 0.005 0.000 1.002 42 L CA -0.971 53.881 54.840 0.020 0.000 0.818 42 L CB 2.078 44.124 42.059 -0.021 0.000 1.369 42 L HN -0.313 nan 8.230 nan 0.000 0.412 43 K N 1.629 122.013 120.400 -0.027 0.000 2.640 43 K HA 0.662 4.982 4.320 0.000 0.000 0.245 43 K C -1.834 174.718 176.600 -0.081 0.000 0.962 43 K CA -0.316 55.941 56.287 -0.050 0.000 0.896 43 K CB 1.269 33.740 32.500 -0.047 0.000 1.147 43 K HN 0.275 nan 8.250 nan 0.000 0.445 44 V N 3.879 123.737 119.914 -0.093 0.000 2.509 44 V HA 0.437 4.557 4.120 0.000 0.000 0.284 44 V C 1.079 177.041 176.094 -0.219 0.000 1.047 44 V CA 0.012 62.236 62.300 -0.126 0.000 0.952 44 V CB 1.235 33.048 31.823 -0.017 0.000 0.988 44 V HN 0.934 nan 8.190 nan 0.000 0.469 45 A N 3.074 125.672 122.820 -0.370 0.000 2.147 45 A HA 0.672 4.992 4.320 0.000 0.000 0.211 45 A C 1.038 178.415 177.584 -0.344 0.000 1.160 45 A CA 0.890 52.654 52.037 -0.456 0.000 0.781 45 A CB -0.045 18.396 19.000 -0.931 0.000 0.842 45 A HN 1.466 nan 8.150 nan 0.000 0.475 46 G N -3.420 105.246 108.800 -0.223 0.000 2.343 46 G HA2 0.574 4.534 3.960 0.000 0.000 0.289 46 G HA3 0.574 4.534 3.960 0.000 0.000 0.289 46 G C -0.335 174.893 174.900 0.546 0.000 1.295 46 G CA 0.019 45.292 45.100 0.288 0.000 0.869 46 G HN 1.799 nan 8.290 nan 0.000 0.522 47 G N -1.945 107.211 108.800 0.594 0.000 2.339 47 G HA2 0.745 4.705 3.960 0.000 0.000 0.302 47 G HA3 0.745 4.705 3.960 0.000 0.000 0.302 47 G C -0.786 174.021 174.900 -0.156 0.000 1.425 47 G CA 0.901 46.054 45.100 0.088 0.000 0.899 47 G HN 2.380 nan 8.290 nan 0.000 0.619 48 A N -0.624 121.847 122.820 -0.582 0.000 2.515 48 A HA 0.971 5.292 4.320 0.000 0.000 0.296 48 A C -0.077 177.219 177.584 -0.479 0.000 1.094 48 A CA 0.270 52.016 52.037 -0.484 0.000 0.718 48 A CB 1.786 20.233 19.000 -0.922 0.000 1.307 48 A HN 2.159 nan 8.150 nan 0.000 0.408 49 S N 0.511 116.009 115.700 -0.336 0.000 2.549 49 S HA 0.654 5.124 4.470 0.000 0.000 0.297 49 S C 0.300 174.747 174.600 -0.255 0.000 1.115 49 S CA -0.607 57.412 58.200 -0.302 0.000 1.059 49 S CB 0.654 63.691 63.200 -0.272 0.000 1.046 49 S HN 0.560 nan 8.310 nan 0.000 0.506 50 M N 3.062 122.506 119.600 -0.260 0.000 2.340 50 M HA 0.241 4.721 4.480 0.000 0.000 0.345 50 M C -0.688 175.282 176.300 -0.549 0.000 1.008 50 M CA 0.047 55.182 55.300 -0.274 0.000 0.987 50 M CB 0.529 33.053 32.600 -0.126 0.000 1.598 50 M HN 0.318 nan 8.290 nan 0.000 0.569 51 V N 2.318 121.890 119.914 -0.570 0.000 2.406 51 V HA 0.187 4.307 4.120 0.000 0.000 0.272 51 V C -1.578 174.154 176.094 -0.603 0.000 1.043 51 V CA -0.992 60.795 62.300 -0.854 0.000 0.915 51 V CB 0.831 32.366 31.823 -0.479 0.000 0.988 51 V HN 0.048 nan 8.190 nan 0.000 0.466 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.843 179.012 177.300 -0.218 0.000 1.153 52 P CA 1.262 64.161 63.100 -0.335 0.000 0.858 52 P CB 0.258 31.803 31.700 -0.257 0.000 0.789 53 S N -1.288 114.288 115.700 -0.208 0.000 2.474 53 S HA -0.058 4.412 4.470 0.000 0.000 0.235 53 S C 0.348 174.878 174.600 -0.117 0.000 0.997 53 S CA 0.739 58.865 58.200 -0.123 0.000 0.949 53 S CB -0.541 62.609 63.200 -0.083 0.000 0.766 53 S HN 0.215 nan 8.310 nan 0.000 0.517 54 E N 0.116 120.221 120.200 -0.158 0.000 2.432 54 E HA 0.145 4.496 4.350 0.000 0.000 0.272 54 E C -0.004 176.496 176.600 -0.165 0.000 0.937 54 E CA -0.126 56.192 56.400 -0.136 0.000 0.812 54 E CB 1.353 30.978 29.700 -0.125 0.000 1.377 54 E HN 0.261 nan 8.360 nan 0.000 0.399 55 T N -0.930 113.542 114.554 -0.137 0.000 3.065 55 T HA -0.006 4.344 4.350 0.000 0.000 0.252 55 T C 0.625 175.238 174.700 -0.146 0.000 1.099 55 T CA 0.036 62.053 62.100 -0.139 0.000 1.063 55 T CB -0.099 68.714 68.868 -0.093 0.000 0.948 55 T HN 0.307 nan 8.240 nan 0.000 0.506 56 N N 2.677 121.295 118.700 -0.136 0.000 2.767 56 N HA 0.205 4.945 4.740 0.000 0.000 0.238 56 N C -1.783 173.547 175.510 -0.300 0.000 1.083 56 N CA -2.163 50.802 53.050 -0.141 0.000 0.964 56 N CB 1.352 39.823 38.487 -0.027 0.000 1.252 56 N HN 0.049 nan 8.380 nan 0.000 0.512 57 P HA -0.126 nan 4.420 nan 0.000 0.223 57 P C 0.029 176.878 177.300 -0.752 0.000 1.144 57 P CA 0.951 63.620 63.100 -0.718 0.000 0.783 57 P CB -0.091 31.113 31.700 -0.827 0.000 0.771 58 F N -0.135 119.793 119.950 -0.036 0.000 2.663 58 F HA 0.288 4.815 4.527 0.000 0.000 0.299 58 F C 1.225 177.015 175.800 -0.017 0.000 1.143 58 F CA -0.385 57.600 58.000 -0.026 0.000 1.387 58 F CB -0.538 38.449 39.000 -0.022 0.000 1.019 58 F HN -0.030 nan 8.300 nan 0.000 0.523 59 Q N 1.074 120.895 119.800 0.036 0.000 2.310 59 Q HA 0.278 4.618 4.340 0.000 0.000 0.270 59 Q C -1.700 174.300 176.000 0.001 0.000 1.025 59 Q CA -0.691 55.131 55.803 0.031 0.000 0.772 59 Q CB 1.681 30.428 28.738 0.015 0.000 1.253 59 Q HN 0.063 nan 8.270 nan 0.000 0.450 60 D N 3.046 123.460 120.400 0.023 0.000 2.454 60 D HA 0.231 4.871 4.640 0.000 0.000 0.225 60 D C -0.081 176.236 176.300 0.028 0.000 1.081 60 D CA -0.169 53.846 54.000 0.026 0.000 0.864 60 D CB 0.800 41.628 40.800 0.046 0.000 1.040 60 D HN 0.708 nan 8.370 nan 0.000 0.517 61 N N 2.303 121.011 118.700 0.014 0.000 2.270 61 N HA -0.093 4.647 4.740 0.000 0.000 0.181 61 N C 1.448 176.971 175.510 0.020 0.000 1.016 61 N CA 0.349 53.406 53.050 0.012 0.000 0.870 61 N CB 0.178 38.663 38.487 -0.003 0.000 0.979 61 N HN 0.385 nan 8.380 nan 0.000 0.431 62 N N -0.047 118.669 118.700 0.027 0.000 2.124 62 N HA -0.132 4.608 4.740 0.000 0.000 0.188 62 N C 0.743 176.296 175.510 0.072 0.000 1.045 62 N CA 1.892 54.961 53.050 0.032 0.000 0.846 62 N CB 0.201 38.699 38.487 0.018 0.000 1.020 62 N HN 0.230 nan 8.380 nan 0.000 0.432 63 S N -2.108 113.661 115.700 0.115 0.000 1.473 63 S HA -0.165 4.305 4.470 0.000 0.000 0.249 63 S C 1.173 175.929 174.600 0.261 0.000 0.915 63 S CA 0.669 58.970 58.200 0.168 0.000 1.122 63 S CB -2.125 61.187 63.200 0.187 0.000 1.303 63 S HN 0.613 nan 8.310 nan 0.000 0.516 64 H N 1.944 121.092 119.070 0.130 0.000 2.254 64 H HA -0.043 4.513 4.556 0.000 0.000 0.294 64 H C 2.318 177.736 175.328 0.150 0.000 1.071 64 H CA 2.791 58.915 56.048 0.127 0.000 1.228 64 H CB -1.070 28.695 29.762 0.005 0.000 1.358 64 H HN 0.654 nan 8.280 nan 0.000 0.495 65 G N -0.658 108.262 108.800 0.201 0.000 2.503 65 G HA2 -0.302 3.659 3.960 0.000 0.000 0.221 65 G HA3 -0.302 3.659 3.960 0.000 0.000 0.221 65 G C 1.731 176.658 174.900 0.044 0.000 1.131 65 G CA 1.599 46.763 45.100 0.106 0.000 0.756 65 G HN 0.494 nan 8.290 nan 0.000 0.572 66 T N -0.744 113.837 114.554 0.044 0.000 2.857 66 T HA -0.038 4.313 4.350 0.000 0.000 0.266 66 T C 1.959 176.616 174.700 -0.070 0.000 1.048 66 T CA 1.049 63.137 62.100 -0.019 0.000 1.139 66 T CB -0.286 68.574 68.868 -0.013 0.000 0.874 66 T HN 0.408 nan 8.240 nan 0.000 0.455 67 H N 0.882 119.904 119.070 -0.080 0.000 2.261 67 H HA -0.016 4.540 4.556 0.000 0.000 0.301 67 H C 2.339 177.590 175.328 -0.129 0.000 1.067 67 H CA 1.552 57.531 56.048 -0.115 0.000 1.297 67 H CB -0.383 29.361 29.762 -0.029 0.000 1.377 67 H HN 0.098 nan 8.280 nan 0.000 0.492 68 V N 1.541 121.454 119.914 -0.001 0.000 2.231 68 V HA -0.341 3.779 4.120 0.000 0.000 0.248 68 V C 3.057 179.096 176.094 -0.092 0.000 1.054 68 V CA 2.095 64.357 62.300 -0.064 0.000 1.015 68 V CB -1.344 30.415 31.823 -0.107 0.000 0.638 68 V HN 0.610 nan 8.190 nan 0.000 0.444 69 A N 0.271 123.047 122.820 -0.073 0.000 1.986 69 A HA -0.161 4.159 4.320 0.000 0.000 0.220 69 A C 2.345 179.854 177.584 -0.125 0.000 1.171 69 A CA 2.095 54.087 52.037 -0.073 0.000 0.640 69 A CB -1.184 17.786 19.000 -0.050 0.000 0.811 69 A HN 0.612 nan 8.150 nan 0.000 0.451 70 G N -1.718 106.965 108.800 -0.194 0.000 2.484 70 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 70 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 70 G C 1.463 176.231 174.900 -0.220 0.000 1.130 70 G CA 1.458 46.424 45.100 -0.224 0.000 0.784 70 G HN 0.441 nan 8.290 nan 0.000 0.543 71 T N 0.970 115.374 114.554 -0.250 0.000 2.737 71 T HA -0.098 4.252 4.350 0.000 0.000 0.265 71 T C 2.609 177.179 174.700 -0.217 0.000 1.038 71 T CA 1.233 63.156 62.100 -0.295 0.000 1.144 71 T CB -0.233 68.410 68.868 -0.374 0.000 0.866 71 T HN 0.072 nan 8.240 nan 0.000 0.434 72 V N 1.302 121.130 119.914 -0.142 0.000 2.220 72 V HA -0.052 4.069 4.120 0.000 0.000 0.246 72 V C 1.959 178.024 176.094 -0.050 0.000 1.049 72 V CA 1.809 64.067 62.300 -0.070 0.000 1.003 72 V CB -0.700 31.107 31.823 -0.027 0.000 0.634 72 V HN 0.567 nan 8.190 nan 0.000 0.444 73 A N -0.998 121.787 122.820 -0.058 0.000 2.663 73 A HA 0.733 5.053 4.320 0.000 0.000 0.273 73 A C 0.444 177.994 177.584 -0.057 0.000 0.932 73 A CA 0.270 52.277 52.037 -0.050 0.000 1.055 73 A CB -0.215 18.766 19.000 -0.031 0.000 1.206 73 A HN 0.547 nan 8.150 nan 0.000 0.485 74 A N 0.637 123.417 122.820 -0.067 0.000 2.520 74 A HA 0.492 4.812 4.320 0.000 0.000 0.245 74 A C 0.456 178.025 177.584 -0.025 0.000 1.072 74 A CA 0.046 52.054 52.037 -0.048 0.000 0.761 74 A CB -0.266 18.706 19.000 -0.045 0.000 1.004 74 A HN 0.685 nan 8.150 nan 0.000 0.499 75 L N 2.114 123.334 121.223 -0.005 0.000 2.483 75 L HA 0.030 4.371 4.340 0.000 0.000 0.276 75 L C 1.197 178.060 176.870 -0.012 0.000 1.213 75 L CA 0.054 54.887 54.840 -0.011 0.000 0.843 75 L CB 0.145 42.206 42.059 0.003 0.000 1.107 75 L HN 0.850 nan 8.230 nan 0.000 0.487 76 N N 2.001 120.682 118.700 -0.031 0.000 2.482 76 N HA 0.109 4.849 4.740 0.000 0.000 0.242 76 N C -0.807 174.693 175.510 -0.016 0.000 1.100 76 N CA -0.359 52.675 53.050 -0.027 0.000 0.946 76 N CB 0.138 38.593 38.487 -0.054 0.000 1.227 76 N HN 0.760 nan 8.380 nan 0.000 0.508 77 N N 0.158 118.855 118.700 -0.005 0.000 3.662 77 N HA 0.106 4.846 4.740 0.000 0.000 0.343 77 N C -0.181 175.328 175.510 -0.002 0.000 1.583 77 N CA -0.492 52.557 53.050 -0.002 0.000 0.710 77 N CB 0.078 38.568 38.487 0.004 0.000 2.746 77 N HN 0.111 nan 8.380 nan 0.000 0.577 78 S N -1.268 114.431 115.700 -0.000 0.000 2.539 78 S HA 0.402 4.872 4.470 0.000 0.000 0.221 78 S C 0.589 175.183 174.600 -0.009 0.000 0.987 78 S CA -0.546 57.651 58.200 -0.005 0.000 0.929 78 S CB -1.019 62.178 63.200 -0.004 0.000 0.832 78 S HN 0.601 nan 8.310 nan 0.000 0.492 79 I N -3.460 117.110 120.570 -0.001 0.000 3.108 79 I HA 0.853 5.023 4.170 0.000 0.000 0.312 79 I C 0.921 177.024 176.117 -0.024 0.000 1.095 79 I CA -0.689 60.608 61.300 -0.005 0.000 1.000 79 I CB 1.104 39.134 38.000 0.050 0.000 1.229 79 I HN 0.262 nan 8.210 nan 0.000 0.454 80 G N 2.109 110.826 108.800 -0.138 0.000 2.596 80 G HA2 -0.193 3.767 3.960 0.000 0.000 0.295 80 G HA3 -0.193 3.767 3.960 0.000 0.000 0.295 80 G C 0.147 174.869 174.900 -0.296 0.000 1.240 80 G CA 1.109 45.957 45.100 -0.419 0.000 0.985 80 G HN 1.613 nan 8.290 nan 0.000 0.555 81 V N -2.345 117.481 119.914 -0.147 0.000 3.547 81 V HA 0.947 5.067 4.120 0.000 0.000 0.289 81 V C 0.189 176.266 176.094 -0.028 0.000 1.226 81 V CA 0.119 62.368 62.300 -0.086 0.000 0.966 81 V CB 1.379 33.161 31.823 -0.070 0.000 1.255 81 V HN 2.054 nan 8.190 nan 0.000 0.466 82 L N 0.010 121.221 121.223 -0.020 0.000 2.513 82 L HA 0.898 5.238 4.340 0.000 0.000 0.261 82 L C -0.123 176.747 176.870 0.000 0.000 0.945 82 L CA 0.389 55.231 54.840 0.004 0.000 0.848 82 L CB 1.502 43.585 42.059 0.039 0.000 1.334 82 L HN 1.109 nan 8.230 nan 0.000 0.407 83 G N 2.262 111.058 108.800 -0.007 0.000 2.462 83 G HA2 0.476 4.436 3.960 0.000 0.000 0.319 83 G HA3 0.476 4.436 3.960 0.000 0.000 0.319 83 G C 0.697 175.641 174.900 0.073 0.000 1.171 83 G CA -0.182 44.906 45.100 -0.019 0.000 0.920 83 G HN 0.624 nan 8.290 nan 0.000 0.499 84 V N 1.092 121.033 119.914 0.046 0.000 2.252 84 V HA -0.132 3.989 4.120 0.000 0.000 0.249 84 V C 2.106 178.327 176.094 0.211 0.000 1.056 84 V CA 2.436 64.823 62.300 0.144 0.000 1.022 84 V CB -0.655 31.212 31.823 0.072 0.000 0.641 84 V HN 0.849 nan 8.190 nan 0.000 0.445 85 A N 0.219 123.078 122.820 0.064 0.000 2.923 85 A HA 0.554 4.874 4.320 0.000 0.000 0.343 85 A C -1.475 176.064 177.584 -0.074 0.000 1.199 85 A CA -1.113 50.923 52.037 -0.002 0.000 0.878 85 A CB 0.244 19.266 19.000 0.037 0.000 1.104 85 A HN 0.379 nan 8.150 nan 0.000 0.483 86 P HA -0.065 nan 4.420 nan 0.000 0.229 86 P C 0.792 178.036 177.300 -0.093 0.000 1.150 86 P CA 1.244 64.265 63.100 -0.131 0.000 0.765 86 P CB 0.285 31.885 31.700 -0.165 0.000 0.783 87 S N -1.724 113.927 115.700 -0.082 0.000 2.629 87 S HA 0.395 4.866 4.470 0.000 0.000 0.236 87 S C 0.962 175.555 174.600 -0.013 0.000 1.010 87 S CA -0.362 57.810 58.200 -0.046 0.000 0.981 87 S CB 0.088 63.258 63.200 -0.050 0.000 0.919 87 S HN 0.196 nan 8.310 nan 0.000 0.514 88 A N 1.597 124.415 122.820 -0.003 0.000 2.475 88 A HA 0.443 4.763 4.320 0.000 0.000 0.239 88 A C 0.406 178.010 177.584 0.032 0.000 1.087 88 A CA 0.068 52.126 52.037 0.033 0.000 0.779 88 A CB 0.133 19.161 19.000 0.045 0.000 1.036 88 A HN 0.240 nan 8.150 nan 0.000 0.506 89 S N 0.340 116.088 115.700 0.080 0.000 2.415 89 S HA 0.372 4.842 4.470 0.000 0.000 0.313 89 S C -0.504 174.163 174.600 0.110 0.000 1.067 89 S CA -0.266 57.981 58.200 0.079 0.000 1.099 89 S CB -0.145 63.182 63.200 0.212 0.000 0.991 89 S HN 0.525 nan 8.310 nan 0.000 0.491 90 L N 5.477 126.668 121.223 -0.052 0.000 2.281 90 L HA 0.445 4.786 4.340 0.000 0.000 0.285 90 L C -1.451 175.317 176.870 -0.170 0.000 1.074 90 L CA -0.078 54.752 54.840 -0.017 0.000 0.817 90 L CB 0.039 42.077 42.059 -0.035 0.000 1.168 90 L HN 0.503 nan 8.230 nan 0.000 0.434 91 Y N 4.136 124.504 120.300 0.112 0.000 2.328 91 Y HA 0.603 5.153 4.550 0.000 0.000 0.333 91 Y C 0.499 176.423 175.900 0.041 0.000 0.958 91 Y CA -0.923 57.255 58.100 0.130 0.000 1.167 91 Y CB 1.492 40.082 38.460 0.216 0.000 1.151 91 Y HN 0.688 nan 8.280 nan 0.000 0.470 92 A N 3.742 126.637 122.820 0.124 0.000 2.410 92 A HA 0.471 4.791 4.320 0.000 0.000 0.292 92 A C -0.528 176.946 177.584 -0.183 0.000 1.232 92 A CA -0.352 51.671 52.037 -0.023 0.000 0.893 92 A CB -0.455 18.510 19.000 -0.059 0.000 1.131 92 A HN 0.557 nan 8.150 nan 0.000 0.530 93 V N 4.956 124.760 119.914 -0.182 0.000 2.277 93 V HA 0.174 4.294 4.120 0.000 0.000 0.269 93 V C 0.510 176.481 176.094 -0.205 0.000 1.036 93 V CA -0.489 61.617 62.300 -0.323 0.000 0.821 93 V CB 0.735 32.395 31.823 -0.272 0.000 1.052 93 V HN 0.885 nan 8.190 nan 0.000 0.462 94 K N 4.408 124.658 120.400 -0.249 0.000 2.316 94 K HA 0.383 4.703 4.320 0.000 0.000 0.289 94 K C 0.309 176.842 176.600 -0.110 0.000 1.070 94 K CA -0.230 55.959 56.287 -0.163 0.000 0.928 94 K CB 1.173 33.549 32.500 -0.206 0.000 1.039 94 K HN 0.545 nan 8.250 nan 0.000 0.480 95 V N 2.787 122.698 119.914 -0.004 0.000 3.199 95 V HA 0.356 4.476 4.120 0.000 0.000 0.331 95 V C -0.657 175.582 176.094 0.241 0.000 1.446 95 V CA -0.487 61.889 62.300 0.128 0.000 1.120 95 V CB -0.422 31.494 31.823 0.154 0.000 1.051 95 V HN 0.595 nan 8.190 nan 0.000 0.495 96 L N 0.410 121.713 121.223 0.133 0.000 2.434 96 L HA 0.915 5.255 4.340 0.000 0.000 0.260 96 L C 0.554 177.478 176.870 0.089 0.000 0.983 96 L CA -0.334 54.597 54.840 0.152 0.000 0.820 96 L CB 1.891 43.982 42.059 0.053 0.000 1.361 96 L HN 0.192 nan 8.230 nan 0.000 0.410 97 G N -0.039 108.828 108.800 0.112 0.000 2.537 97 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 97 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 97 G C 0.903 175.812 174.900 0.015 0.000 1.310 97 G CA 0.092 45.222 45.100 0.050 0.000 1.027 97 G HN 0.801 nan 8.290 nan 0.000 0.505 98 A N -0.412 122.409 122.820 0.003 0.000 2.084 98 A HA -0.114 4.206 4.320 0.000 0.000 0.221 98 A C 1.913 179.487 177.584 -0.015 0.000 1.161 98 A CA 2.400 54.434 52.037 -0.005 0.000 0.653 98 A CB -0.439 18.557 19.000 -0.005 0.000 0.802 98 A HN 0.679 nan 8.150 nan 0.000 0.457 99 D N -2.233 118.158 120.400 -0.015 0.000 2.289 99 D HA 0.211 4.851 4.640 0.000 0.000 0.207 99 D C 1.234 177.496 176.300 -0.065 0.000 0.966 99 D CA 1.177 55.157 54.000 -0.035 0.000 0.868 99 D CB -0.659 40.127 40.800 -0.023 0.000 0.943 99 D HN 0.939 nan 8.370 nan 0.000 0.514 100 G N -0.289 108.474 108.800 -0.062 0.000 2.131 100 G HA2 -0.156 3.804 3.960 0.000 0.000 0.201 100 G HA3 -0.156 3.804 3.960 0.000 0.000 0.201 100 G C 0.049 174.887 174.900 -0.103 0.000 1.000 100 G CA 0.249 45.282 45.100 -0.111 0.000 0.680 100 G HN 0.749 nan 8.290 nan 0.000 0.514 101 S N -1.399 114.267 115.700 -0.057 0.000 2.627 101 S HA 0.988 5.459 4.470 0.000 0.000 0.283 101 S C 0.201 174.780 174.600 -0.035 0.000 1.127 101 S CA -0.107 58.036 58.200 -0.095 0.000 0.863 101 S CB 2.637 65.748 63.200 -0.148 0.000 1.121 101 S HN 1.711 nan 8.310 nan 0.000 0.479 102 G N -0.137 108.556 108.800 -0.179 0.000 2.870 102 G HA2 0.623 4.584 3.960 0.000 0.000 0.299 102 G HA3 0.623 4.584 3.960 0.000 0.000 0.299 102 G C -1.915 172.471 174.900 -0.858 0.000 1.324 102 G CA -0.849 44.016 45.100 -0.390 0.000 0.808 102 G HN 0.642 nan 8.290 nan 0.000 0.535 103 Q N -0.945 118.029 119.800 -1.376 0.000 2.241 103 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 103 Q C -0.230 175.462 176.000 -0.512 0.000 1.014 103 Q CA -0.989 54.224 55.803 -0.983 0.000 0.885 103 Q CB 1.576 29.712 28.738 -1.003 0.000 1.311 103 Q HN 0.530 nan 8.270 nan 0.000 0.461 104 Y N 0.838 120.973 120.300 -0.276 0.000 2.571 104 Y HA -0.151 4.399 4.550 0.000 0.000 0.294 104 Y C 2.521 178.393 175.900 -0.047 0.000 1.141 104 Y CA 1.070 59.101 58.100 -0.115 0.000 1.308 104 Y CB -0.128 38.287 38.460 -0.074 0.000 1.002 104 Y HN 0.724 nan 8.280 nan 0.000 0.551 105 S N -1.410 114.328 115.700 0.064 0.000 2.357 105 S HA -0.157 4.313 4.470 0.000 0.000 0.221 105 S C 1.748 176.515 174.600 0.278 0.000 1.031 105 S CA 0.930 59.218 58.200 0.146 0.000 0.982 105 S CB -0.804 62.478 63.200 0.137 0.000 0.853 105 S HN 0.421 nan 8.310 nan 0.000 0.458 106 W N 1.933 123.264 121.300 0.051 0.000 2.338 106 W HA 0.171 4.831 4.660 0.000 0.000 0.304 106 W C 2.279 178.824 176.519 0.044 0.000 1.212 106 W CA -0.404 56.959 57.345 0.029 0.000 1.264 106 W CB -1.304 28.157 29.460 0.001 0.000 1.142 106 W HN 0.324 nan 8.180 nan 0.000 0.512 107 I N -0.248 120.503 120.570 0.302 0.000 2.286 107 I HA -0.261 3.909 4.170 0.000 0.000 0.245 107 I C 2.193 178.421 176.117 0.185 0.000 1.104 107 I CA 1.290 62.724 61.300 0.222 0.000 1.397 107 I CB -0.657 37.489 38.000 0.244 0.000 1.072 107 I HN -0.168 nan 8.210 nan 0.000 0.417 108 I N 0.858 121.536 120.570 0.180 0.000 2.361 108 I HA -0.296 3.875 4.170 0.000 0.000 0.251 108 I C 2.029 178.228 176.117 0.137 0.000 1.133 108 I CA 1.528 62.908 61.300 0.134 0.000 1.413 108 I CB -0.496 37.566 38.000 0.103 0.000 1.073 108 I HN 0.290 nan 8.210 nan 0.000 0.424 109 N N 0.404 119.199 118.700 0.159 0.000 2.396 109 N HA -0.076 4.664 4.740 0.000 0.000 0.180 109 N C 1.968 177.581 175.510 0.172 0.000 1.028 109 N CA 0.801 53.944 53.050 0.155 0.000 0.893 109 N CB -0.041 38.535 38.487 0.149 0.000 0.967 109 N HN 0.413 nan 8.380 nan 0.000 0.440 110 G N 1.606 110.495 108.800 0.150 0.000 2.394 110 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 110 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 110 G C 1.526 176.543 174.900 0.196 0.000 1.165 110 G CA 0.184 45.356 45.100 0.121 0.000 0.784 110 G HN 0.133 nan 8.290 nan 0.000 0.535 111 I N 0.788 121.460 120.570 0.170 0.000 2.113 111 I HA -0.127 4.043 4.170 0.000 0.000 0.238 111 I C 2.722 178.932 176.117 0.154 0.000 1.070 111 I CA 1.207 62.598 61.300 0.152 0.000 1.332 111 I CB -0.339 37.730 38.000 0.115 0.000 1.044 111 I HN 0.173 nan 8.210 nan 0.000 0.402 112 E N 0.038 120.324 120.200 0.143 0.000 2.150 112 E HA -0.268 4.082 4.350 0.000 0.000 0.193 112 E C 1.857 178.544 176.600 0.146 0.000 0.985 112 E CA 1.322 57.787 56.400 0.110 0.000 0.814 112 E CB -0.401 29.354 29.700 0.092 0.000 0.752 112 E HN 0.663 nan 8.360 nan 0.000 0.466 113 W N 1.887 123.196 121.300 0.014 0.000 2.363 113 W HA -0.167 4.493 4.660 0.000 0.000 0.296 113 W C 2.380 178.889 176.519 -0.017 0.000 1.212 113 W CA 2.154 59.501 57.345 0.003 0.000 1.260 113 W CB -0.044 29.421 29.460 0.009 0.000 1.131 113 W HN 0.052 nan 8.180 nan 0.000 0.530 114 A N 0.459 123.534 122.820 0.425 0.000 1.872 114 A HA -0.142 4.178 4.320 0.000 0.000 0.214 114 A C 1.926 179.526 177.584 0.027 0.000 1.187 114 A CA 1.835 54.044 52.037 0.287 0.000 0.614 114 A CB -1.002 18.173 19.000 0.291 0.000 0.826 114 A HN 0.372 nan 8.150 nan 0.000 0.442 115 I N -0.044 120.548 120.570 0.037 0.000 2.286 115 I HA -0.251 3.919 4.170 0.000 0.000 0.248 115 I C 2.684 178.750 176.117 -0.084 0.000 1.115 115 I CA 1.149 62.440 61.300 -0.014 0.000 1.392 115 I CB -0.180 37.822 38.000 0.004 0.000 1.065 115 I HN 0.329 nan 8.210 nan 0.000 0.418 116 A N -0.066 122.674 122.820 -0.133 0.000 2.206 116 A HA -0.011 4.309 4.320 0.000 0.000 0.211 116 A C 1.656 179.059 177.584 -0.302 0.000 1.158 116 A CA 0.801 52.724 52.037 -0.190 0.000 0.761 116 A CB -0.456 18.434 19.000 -0.183 0.000 0.801 116 A HN 0.449 nan 8.150 nan 0.000 0.473 117 N N 0.294 118.746 118.700 -0.413 0.000 2.214 117 N HA 0.037 4.778 4.740 0.000 0.000 0.214 117 N C -0.710 174.599 175.510 -0.336 0.000 1.132 117 N CA 0.235 52.965 53.050 -0.533 0.000 0.856 117 N CB 0.005 37.830 38.487 -1.102 0.000 1.020 117 N HN 0.597 nan 8.380 nan 0.000 0.509 118 N N 0.346 118.921 118.700 -0.208 0.000 2.818 118 N HA -0.122 4.619 4.740 0.000 0.000 0.250 118 N C -0.622 174.824 175.510 -0.106 0.000 1.108 118 N CA 0.168 53.141 53.050 -0.129 0.000 0.745 118 N CB -0.790 37.627 38.487 -0.117 0.000 1.104 118 N HN 0.155 nan 8.380 nan 0.000 0.557 119 M N 0.973 120.514 119.600 -0.098 0.000 2.245 119 M HA 0.069 4.549 4.480 0.000 0.000 0.344 119 M C 1.322 177.629 176.300 0.012 0.000 1.170 119 M CA 0.724 56.002 55.300 -0.036 0.000 1.135 119 M CB 0.417 33.033 32.600 0.027 0.000 1.574 119 M HN 0.055 nan 8.290 nan 0.000 0.452 120 D N 1.421 121.845 120.400 0.040 0.000 2.269 120 D HA 0.117 4.757 4.640 0.000 0.000 0.220 120 D C 0.178 176.519 176.300 0.069 0.000 0.962 120 D CA 1.019 55.053 54.000 0.056 0.000 0.884 120 D CB 0.613 41.454 40.800 0.070 0.000 1.023 120 D HN 0.326 nan 8.370 nan 0.000 0.484 121 V N 1.247 121.211 119.914 0.082 0.000 2.864 121 V HA 0.465 4.585 4.120 0.000 0.000 0.314 121 V C -0.157 175.994 176.094 0.095 0.000 1.073 121 V CA -0.762 61.589 62.300 0.086 0.000 0.956 121 V CB 2.887 34.764 31.823 0.090 0.000 1.023 121 V HN -0.079 nan 8.190 nan 0.000 0.435 122 I N 3.191 123.815 120.570 0.090 0.000 2.499 122 I HA 0.396 4.566 4.170 0.000 0.000 0.288 122 I C -0.509 175.661 176.117 0.089 0.000 1.048 122 I CA -0.307 61.050 61.300 0.096 0.000 1.062 122 I CB 1.806 39.863 38.000 0.096 0.000 1.238 122 I HN 0.678 nan 8.210 nan 0.000 0.426 123 N N 7.901 126.655 118.700 0.091 0.000 2.372 123 N HA 0.572 5.312 4.740 0.000 0.000 0.291 123 N C -1.443 174.122 175.510 0.091 0.000 1.024 123 N CA -0.511 52.589 53.050 0.083 0.000 0.873 123 N CB 1.490 40.021 38.487 0.072 0.000 1.206 123 N HN 0.567 nan 8.380 nan 0.000 0.486 124 M N 2.503 122.159 119.600 0.093 0.000 1.996 124 M HA 0.139 4.619 4.480 0.000 0.000 0.268 124 M C -0.502 175.863 176.300 0.107 0.000 0.888 124 M CA -0.388 54.974 55.300 0.104 0.000 0.939 124 M CB 1.576 34.237 32.600 0.103 0.000 1.736 124 M HN 0.304 nan 8.290 nan 0.000 0.407 125 S N 3.983 119.765 115.700 0.138 0.000 3.513 125 S HA 0.443 4.913 4.470 0.000 0.000 0.209 125 S C -0.410 174.302 174.600 0.186 0.000 1.446 125 S CA -0.458 57.848 58.200 0.177 0.000 1.150 125 S CB -0.856 62.475 63.200 0.218 0.000 1.266 125 S HN 0.568 nan 8.310 nan 0.000 0.502 126 L N -2.604 118.683 121.223 0.106 0.000 2.600 126 L HA 1.090 5.430 4.340 0.000 0.000 0.257 126 L C -0.466 176.439 176.870 0.058 0.000 1.048 126 L CA -0.751 54.121 54.840 0.055 0.000 0.869 126 L CB 1.091 43.181 42.059 0.052 0.000 1.482 126 L HN 0.100 nan 8.230 nan 0.000 0.408 127 G N -1.692 107.134 108.800 0.044 0.000 2.377 127 G HA2 0.635 4.595 3.960 0.000 0.000 0.297 127 G HA3 0.635 4.595 3.960 0.000 0.000 0.297 127 G C -1.412 173.532 174.900 0.074 0.000 1.547 127 G CA -0.067 45.083 45.100 0.084 0.000 0.833 127 G HN 1.144 nan 8.290 nan 0.000 0.583 128 G N -0.737 108.170 108.800 0.179 0.000 2.680 128 G HA2 0.795 4.755 3.960 0.000 0.000 0.290 128 G HA3 0.795 4.755 3.960 0.000 0.000 0.290 128 G C -1.994 173.041 174.900 0.225 0.000 1.355 128 G CA -1.064 44.118 45.100 0.137 0.000 0.903 128 G HN 0.431 nan 8.290 nan 0.000 0.474 129 P HA 0.055 nan 4.420 nan 0.000 0.235 129 P C 1.232 178.719 177.300 0.313 0.000 1.177 129 P CA 1.248 64.473 63.100 0.208 0.000 0.785 129 P CB 0.647 32.403 31.700 0.093 0.000 0.885 130 S N -2.743 113.048 115.700 0.150 0.000 2.818 130 S HA 0.485 4.955 4.470 0.000 0.000 0.251 130 S C 1.152 175.311 174.600 -0.736 0.000 1.083 130 S CA 0.441 58.543 58.200 -0.163 0.000 0.871 130 S CB -0.561 62.610 63.200 -0.048 0.000 0.831 130 S HN 0.382 nan 8.310 nan 0.000 0.470 131 G N 1.304 109.894 108.800 -0.350 0.000 2.796 131 G HA2 0.149 4.109 3.960 0.000 0.000 0.226 131 G HA3 0.149 4.109 3.960 0.000 0.000 0.226 131 G C -0.316 174.366 174.900 -0.363 0.000 1.381 131 G CA -0.120 44.617 45.100 -0.606 0.000 0.867 131 G HN 1.880 nan 8.290 nan 0.000 0.552 132 S N -2.264 113.258 115.700 -0.297 0.000 2.587 132 S HA 0.869 5.339 4.470 0.000 0.000 0.269 132 S C 1.054 175.580 174.600 -0.124 0.000 1.154 132 S CA 0.449 58.552 58.200 -0.162 0.000 0.824 132 S CB 1.179 64.305 63.200 -0.124 0.000 1.118 132 S HN 2.480 nan 8.310 nan 0.000 0.462 133 A N 1.092 123.852 122.820 -0.100 0.000 1.917 133 A HA 0.170 4.490 4.320 0.000 0.000 0.219 133 A C 2.238 179.759 177.584 -0.104 0.000 1.182 133 A CA 2.322 54.298 52.037 -0.101 0.000 0.633 133 A CB -1.542 17.417 19.000 -0.069 0.000 0.819 133 A HN 1.632 nan 8.150 nan 0.000 0.448 134 A N -1.042 121.730 122.820 -0.080 0.000 1.968 134 A HA 0.147 4.467 4.320 0.000 0.000 0.217 134 A C 2.096 179.638 177.584 -0.071 0.000 1.169 134 A CA 1.490 53.492 52.037 -0.058 0.000 0.638 134 A CB -0.452 18.532 19.000 -0.027 0.000 0.812 134 A HN 0.649 nan 8.150 nan 0.000 0.446 135 L N 0.188 121.343 121.223 -0.114 0.000 2.007 135 L HA -0.017 4.323 4.340 0.000 0.000 0.205 135 L C 2.258 179.081 176.870 -0.078 0.000 1.073 135 L CA 2.617 57.383 54.840 -0.122 0.000 0.744 135 L CB -0.569 41.285 42.059 -0.343 0.000 0.898 135 L HN 0.397 nan 8.230 nan 0.000 0.435 136 K N -0.553 119.736 120.400 -0.184 0.000 2.281 136 K HA -0.130 4.190 4.320 0.000 0.000 0.203 136 K C 1.682 178.071 176.600 -0.351 0.000 1.046 136 K CA 1.233 57.174 56.287 -0.577 0.000 0.938 136 K CB -0.112 31.888 32.500 -0.833 0.000 0.737 136 K HN 0.488 nan 8.250 nan 0.000 0.458 137 A N 0.496 123.205 122.820 -0.185 0.000 1.984 137 A HA 0.189 4.509 4.320 0.000 0.000 0.214 137 A C 2.250 179.789 177.584 -0.074 0.000 1.173 137 A CA 0.881 52.845 52.037 -0.121 0.000 0.673 137 A CB -0.436 18.516 19.000 -0.080 0.000 0.830 137 A HN 0.394 nan 8.150 nan 0.000 0.453 138 A N 0.208 122.998 122.820 -0.051 0.000 1.908 138 A HA -0.060 4.260 4.320 0.000 0.000 0.218 138 A C 2.288 179.877 177.584 0.009 0.000 1.181 138 A CA 2.414 54.448 52.037 -0.004 0.000 0.627 138 A CB -1.040 17.970 19.000 0.017 0.000 0.818 138 A HN 1.173 nan 8.150 nan 0.000 0.445 139 V N -2.845 117.068 119.914 -0.002 0.000 2.725 139 V HA -0.028 4.093 4.120 0.000 0.000 0.247 139 V C 1.658 177.750 176.094 -0.003 0.000 1.058 139 V CA 1.807 64.124 62.300 0.029 0.000 1.080 139 V CB -0.755 31.129 31.823 0.102 0.000 0.713 139 V HN 0.300 nan 8.190 nan 0.000 0.465 140 D N 1.012 121.380 120.400 -0.055 0.000 2.182 140 D HA -0.153 4.487 4.640 0.000 0.000 0.201 140 D C 2.039 178.323 176.300 -0.028 0.000 0.986 140 D CA 1.845 55.813 54.000 -0.053 0.000 0.847 140 D CB -0.205 40.540 40.800 -0.091 0.000 0.942 140 D HN 0.584 nan 8.370 nan 0.000 0.467 141 K N 0.459 120.845 120.400 -0.024 0.000 2.026 141 K HA -0.080 4.241 4.320 0.000 0.000 0.208 141 K C 1.982 178.582 176.600 -0.000 0.000 1.048 141 K CA 1.253 57.532 56.287 -0.013 0.000 0.929 141 K CB -0.031 32.463 32.500 -0.011 0.000 0.713 141 K HN 0.041 nan 8.250 nan 0.000 0.439 142 A N 0.549 123.376 122.820 0.012 0.000 1.930 142 A HA -0.077 4.243 4.320 0.000 0.000 0.217 142 A C 2.202 179.797 177.584 0.019 0.000 1.175 142 A CA 1.362 53.413 52.037 0.023 0.000 0.627 142 A CB -0.432 18.593 19.000 0.041 0.000 0.815 142 A HN 0.181 nan 8.150 nan 0.000 0.443 143 V N -0.267 119.657 119.914 0.016 0.000 2.323 143 V HA -0.175 3.945 4.120 0.000 0.000 0.244 143 V C 3.068 179.164 176.094 0.003 0.000 1.041 143 V CA 1.691 63.998 62.300 0.012 0.000 1.025 143 V CB -1.196 30.635 31.823 0.013 0.000 0.656 143 V HN 0.600 nan 8.190 nan 0.000 0.451 144 A N 0.286 123.104 122.820 -0.004 0.000 1.903 144 A HA -0.260 4.060 4.320 0.000 0.000 0.219 144 A C 2.287 179.869 177.584 -0.004 0.000 1.191 144 A CA 2.563 54.595 52.037 -0.007 0.000 0.638 144 A CB -0.819 18.174 19.000 -0.012 0.000 0.823 144 A HN 0.567 nan 8.150 nan 0.000 0.451 145 S N -1.497 114.202 115.700 -0.002 0.000 2.603 145 S HA 0.348 4.818 4.470 0.000 0.000 0.229 145 S C 1.361 175.963 174.600 0.004 0.000 0.972 145 S CA 0.974 59.174 58.200 -0.002 0.000 0.935 145 S CB -0.075 63.123 63.200 -0.004 0.000 0.769 145 S HN 1.769 nan 8.310 nan 0.000 0.536 146 G N 0.460 109.265 108.800 0.009 0.000 2.179 146 G HA2 -0.220 3.741 3.960 0.000 0.000 0.220 146 G HA3 -0.220 3.741 3.960 0.000 0.000 0.220 146 G C -0.001 174.914 174.900 0.026 0.000 0.990 146 G CA -0.197 44.913 45.100 0.017 0.000 0.646 146 G HN 0.417 nan 8.290 nan 0.000 0.517 147 V N 1.449 121.379 119.914 0.026 0.000 2.465 147 V HA 0.573 4.693 4.120 0.000 0.000 0.279 147 V C 0.848 176.965 176.094 0.039 0.000 1.045 147 V CA -0.782 61.541 62.300 0.037 0.000 0.938 147 V CB 1.805 33.651 31.823 0.040 0.000 0.986 147 V HN 0.250 nan 8.190 nan 0.000 0.467 148 V N 5.761 125.703 119.914 0.047 0.000 2.406 148 V HA 0.341 4.461 4.120 0.000 0.000 0.272 148 V C 0.010 176.138 176.094 0.057 0.000 1.043 148 V CA -0.303 62.025 62.300 0.047 0.000 0.915 148 V CB 1.379 33.233 31.823 0.053 0.000 0.988 148 V HN 0.627 nan 8.190 nan 0.000 0.466 149 V N 6.008 125.955 119.914 0.056 0.000 2.409 149 V HA 0.521 4.641 4.120 0.000 0.000 0.291 149 V C -0.220 175.911 176.094 0.062 0.000 1.020 149 V CA -0.531 61.809 62.300 0.066 0.000 0.848 149 V CB 1.947 33.814 31.823 0.074 0.000 0.990 149 V HN 0.599 nan 8.190 nan 0.000 0.430 150 V N 3.626 123.580 119.914 0.065 0.000 2.604 150 V HA 0.950 5.071 4.120 0.000 0.000 0.305 150 V C 0.084 176.216 176.094 0.064 0.000 1.043 150 V CA -0.365 61.971 62.300 0.061 0.000 0.888 150 V CB 1.794 33.656 31.823 0.065 0.000 0.995 150 V HN 1.053 nan 8.190 nan 0.000 0.429 151 A N 3.206 126.058 122.820 0.053 0.000 2.520 151 A HA 0.913 5.234 4.320 0.000 0.000 0.298 151 A C -0.139 177.470 177.584 0.041 0.000 1.051 151 A CA -0.193 51.876 52.037 0.053 0.000 0.690 151 A CB 1.515 20.540 19.000 0.042 0.000 1.281 151 A HN 1.550 nan 8.150 nan 0.000 0.402 152 A N 0.632 123.485 122.820 0.055 0.000 2.547 152 A HA 0.473 4.793 4.320 0.000 0.000 0.233 152 A C 1.433 179.023 177.584 0.011 0.000 1.067 152 A CA 0.589 52.657 52.037 0.052 0.000 0.763 152 A CB -0.117 18.928 19.000 0.076 0.000 1.007 152 A HN 2.226 nan 8.150 nan 0.000 0.506 153 A N 1.388 124.206 122.820 -0.003 0.000 1.970 153 A HA 0.489 4.810 4.320 0.000 0.000 0.216 153 A C 1.434 178.988 177.584 -0.051 0.000 1.170 153 A CA 1.594 53.600 52.037 -0.051 0.000 0.645 153 A CB -0.730 18.231 19.000 -0.066 0.000 0.816 153 A HN 2.835 nan 8.150 nan 0.000 0.447 154 G N -1.562 107.236 108.800 -0.003 0.000 2.406 154 G HA2 0.120 4.081 3.960 0.000 0.000 0.680 154 G HA3 0.120 4.081 3.960 0.000 0.000 0.680 154 G C -1.073 173.860 174.900 0.055 0.000 1.338 154 G CA -0.291 44.811 45.100 0.004 0.000 0.941 154 G HN 0.186 nan 8.290 nan 0.000 0.633 155 N N 0.009 118.751 118.700 0.071 0.000 2.535 155 N HA 0.293 5.033 4.740 0.000 0.000 0.294 155 N C 0.642 176.215 175.510 0.105 0.000 1.408 155 N CA -0.237 52.907 53.050 0.157 0.000 0.927 155 N CB 1.369 39.896 38.487 0.067 0.000 1.276 155 N HN 0.494 nan 8.380 nan 0.000 0.505 156 E N 0.201 120.433 120.200 0.054 0.000 2.479 156 E HA 0.223 4.574 4.350 0.000 0.000 0.193 156 E C 1.365 177.983 176.600 0.030 0.000 1.049 156 E CA -0.042 56.374 56.400 0.028 0.000 0.870 156 E CB -0.027 29.672 29.700 -0.003 0.000 0.944 156 E HN 0.458 nan 8.360 nan 0.000 0.492 157 G N 0.602 109.426 108.800 0.040 0.000 2.574 157 G HA2 -0.333 3.627 3.960 0.000 0.000 0.286 157 G HA3 -0.333 3.627 3.960 0.000 0.000 0.286 157 G C 0.270 175.183 174.900 0.022 0.000 1.212 157 G CA 0.532 45.652 45.100 0.033 0.000 0.979 157 G HN 0.422 nan 8.290 nan 0.000 0.557 158 T N -2.326 112.264 114.554 0.059 0.000 2.918 158 T HA 0.729 5.080 4.350 0.000 0.000 0.286 158 T C -0.066 174.686 174.700 0.086 0.000 1.026 158 T CA 0.497 62.659 62.100 0.103 0.000 1.031 158 T CB 1.911 70.892 68.868 0.189 0.000 1.046 158 T HN 1.946 nan 8.240 nan 0.000 0.479 159 S N -0.037 115.725 115.700 0.102 0.000 2.680 159 S HA 0.618 5.088 4.470 0.000 0.000 0.140 159 S C 0.731 175.386 174.600 0.092 0.000 1.357 159 S CA -0.558 57.689 58.200 0.078 0.000 1.201 159 S CB 0.001 63.232 63.200 0.053 0.000 1.547 159 S HN 1.897 nan 8.310 nan 0.000 0.411 160 G N 2.351 111.210 108.800 0.097 0.000 2.598 160 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 160 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 160 G C 0.485 175.440 174.900 0.092 0.000 1.289 160 G CA -0.129 45.016 45.100 0.075 0.000 0.926 160 G HN 1.136 nan 8.290 nan 0.000 0.567 161 S N 0.714 116.419 115.700 0.009 0.000 2.851 161 S HA 0.385 4.855 4.470 0.000 0.000 0.227 161 S C 0.959 175.610 174.600 0.084 0.000 0.958 161 S CA 0.726 58.867 58.200 -0.098 0.000 0.990 161 S CB -0.110 62.966 63.200 -0.206 0.000 0.790 161 S HN 0.754 nan 8.310 nan 0.000 0.509 162 S N 1.845 117.638 115.700 0.155 0.000 2.601 162 S HA 0.339 4.809 4.470 0.000 0.000 0.271 162 S C 0.394 175.104 174.600 0.183 0.000 1.305 162 S CA -0.549 57.732 58.200 0.135 0.000 1.022 162 S CB 1.320 64.566 63.200 0.077 0.000 0.940 162 S HN 0.417 nan 8.310 nan 0.000 0.525 163 S N 0.765 116.519 115.700 0.090 0.000 2.601 163 S HA 0.393 4.864 4.470 0.000 0.000 0.271 163 S C 0.821 175.379 174.600 -0.070 0.000 1.305 163 S CA -0.142 58.030 58.200 -0.046 0.000 1.022 163 S CB 0.546 63.700 63.200 -0.077 0.000 0.940 163 S HN 0.867 nan 8.310 nan 0.000 0.525 164 T N 0.425 114.894 114.554 -0.142 0.000 3.209 164 T HA 0.275 4.626 4.350 0.000 0.000 0.295 164 T C -0.175 174.438 174.700 -0.144 0.000 0.977 164 T CA -0.279 61.756 62.100 -0.109 0.000 0.922 164 T CB -0.279 68.540 68.868 -0.082 0.000 1.152 164 T HN 0.334 nan 8.240 nan 0.000 0.527 165 V N 2.516 122.309 119.914 -0.201 0.000 2.508 165 V HA 0.614 4.734 4.120 0.000 0.000 0.281 165 V C 1.386 177.308 176.094 -0.287 0.000 1.041 165 V CA -0.093 62.071 62.300 -0.227 0.000 1.016 165 V CB 0.652 32.326 31.823 -0.248 0.000 0.984 165 V HN 0.631 nan 8.190 nan 0.000 0.478 166 G N 3.774 112.428 108.800 -0.244 0.000 2.525 166 G HA2 0.440 4.400 3.960 0.000 0.000 0.287 166 G HA3 0.440 4.400 3.960 0.000 0.000 0.287 166 G C -1.206 173.410 174.900 -0.472 0.000 1.350 166 G CA -0.368 44.583 45.100 -0.248 0.000 1.039 166 G HN 0.525 nan 8.290 nan 0.000 0.513 167 Y N -0.474 119.739 120.300 -0.145 0.000 2.420 167 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 167 Y C -1.235 174.610 175.900 -0.091 0.000 1.094 167 Y CA -2.313 55.631 58.100 -0.261 0.000 1.126 167 Y CB 2.303 40.546 38.460 -0.362 0.000 1.217 167 Y HN 0.282 nan 8.280 nan 0.000 0.462 168 P HA -0.037 nan 4.420 nan 0.000 0.233 168 P C 1.346 178.479 177.300 -0.279 0.000 1.167 168 P CA 1.184 64.200 63.100 -0.141 0.000 0.770 168 P CB 0.175 31.910 31.700 0.058 0.000 0.837 169 G N 1.508 110.184 108.800 -0.206 0.000 2.505 169 G HA2 -0.327 3.634 3.960 0.000 0.000 0.220 169 G HA3 -0.327 3.634 3.960 0.000 0.000 0.220 169 G C 1.729 176.459 174.900 -0.284 0.000 1.145 169 G CA 1.268 46.255 45.100 -0.189 0.000 0.761 169 G HN 0.255 nan 8.290 nan 0.000 0.571 170 K N -0.672 119.403 120.400 -0.543 0.000 2.077 170 K HA -0.154 4.166 4.320 0.000 0.000 0.213 170 K C 0.464 176.925 176.600 -0.231 0.000 1.051 170 K CA 0.710 56.677 56.287 -0.534 0.000 0.929 170 K CB -0.385 31.492 32.500 -1.038 0.000 0.715 170 K HN 0.303 nan 8.250 nan 0.000 0.451 171 Y N 0.941 121.194 120.300 -0.078 0.000 2.969 171 Y HA -0.081 4.469 4.550 0.000 0.000 0.339 171 Y C -1.584 174.307 175.900 -0.016 0.000 1.272 171 Y CA -1.786 56.314 58.100 -0.000 0.000 1.577 171 Y CB -0.495 37.986 38.460 0.035 0.000 1.234 171 Y HN 0.190 nan 8.280 nan 0.000 0.590 172 P HA -0.179 nan 4.420 nan 0.000 0.216 172 P C 1.370 178.708 177.300 0.063 0.000 1.150 172 P CA 2.366 65.514 63.100 0.081 0.000 0.837 172 P CB 0.159 31.891 31.700 0.053 0.000 0.786 173 S N -1.730 114.012 115.700 0.070 0.000 2.447 173 S HA -0.030 4.440 4.470 0.000 0.000 0.233 173 S C 0.951 175.589 174.600 0.062 0.000 1.006 173 S CA 0.547 58.775 58.200 0.047 0.000 0.957 173 S CB -1.105 62.112 63.200 0.029 0.000 0.773 173 S HN -0.084 nan 8.310 nan 0.000 0.507 174 V N 2.091 122.060 119.914 0.093 0.000 2.617 174 V HA 0.386 4.506 4.120 0.000 0.000 0.298 174 V C 0.044 176.162 176.094 0.041 0.000 1.048 174 V CA -0.928 61.417 62.300 0.074 0.000 0.964 174 V CB 1.402 33.286 31.823 0.102 0.000 1.004 174 V HN 0.339 nan 8.190 nan 0.000 0.466 175 I N 3.722 124.311 120.570 0.032 0.000 2.294 175 I HA 0.400 4.570 4.170 0.000 0.000 0.295 175 I C 0.720 176.845 176.117 0.013 0.000 1.098 175 I CA 0.004 61.316 61.300 0.020 0.000 1.277 175 I CB 0.837 38.853 38.000 0.028 0.000 1.434 175 I HN 0.706 nan 8.210 nan 0.000 0.498 176 A N 7.168 129.982 122.820 -0.009 0.000 2.362 176 A HA 0.578 4.898 4.320 0.000 0.000 0.276 176 A C -0.184 177.390 177.584 -0.015 0.000 1.153 176 A CA -0.323 51.697 52.037 -0.029 0.000 0.813 176 A CB 0.382 19.339 19.000 -0.071 0.000 1.081 176 A HN 0.488 nan 8.150 nan 0.000 0.507 177 V N 2.959 122.874 119.914 0.003 0.000 2.417 177 V HA 0.646 4.766 4.120 0.000 0.000 0.291 177 V C 0.939 177.041 176.094 0.014 0.000 1.024 177 V CA -0.137 62.174 62.300 0.018 0.000 0.861 177 V CB 1.339 33.191 31.823 0.048 0.000 0.985 177 V HN 1.087 nan 8.190 nan 0.000 0.436 178 G N 2.633 111.429 108.800 -0.006 0.000 2.488 178 G HA2 0.704 4.664 3.960 0.000 0.000 0.318 178 G HA3 0.704 4.664 3.960 0.000 0.000 0.318 178 G C -0.496 174.400 174.900 -0.007 0.000 1.188 178 G CA -0.345 44.737 45.100 -0.030 0.000 0.944 178 G HN 1.092 nan 8.290 nan 0.000 0.495 179 A N -0.339 122.464 122.820 -0.029 0.000 2.304 179 A HA 0.730 5.050 4.320 0.000 0.000 0.323 179 A C 0.023 177.552 177.584 -0.091 0.000 1.195 179 A CA -0.492 51.541 52.037 -0.007 0.000 0.826 179 A CB 1.184 20.251 19.000 0.111 0.000 1.184 179 A HN 1.682 nan 8.150 nan 0.000 0.496 180 V N 0.315 120.218 119.914 -0.018 0.000 2.919 180 V HA 0.780 4.900 4.120 0.000 0.000 0.316 180 V C -0.316 175.814 176.094 0.060 0.000 1.077 180 V CA -0.858 61.445 62.300 0.005 0.000 0.977 180 V CB 1.629 33.493 31.823 0.069 0.000 1.039 180 V HN 0.930 nan 8.190 nan 0.000 0.441 181 D N 1.145 121.581 120.400 0.061 0.000 2.530 181 D HA 0.277 4.917 4.640 0.000 0.000 0.282 181 D C 1.194 177.545 176.300 0.085 0.000 1.204 181 D CA 0.074 54.133 54.000 0.099 0.000 1.093 181 D CB 0.383 41.200 40.800 0.027 0.000 1.154 181 D HN 0.744 nan 8.370 nan 0.000 0.593 182 S N -1.843 113.790 115.700 -0.111 0.000 2.660 182 S HA 0.041 4.511 4.470 0.000 0.000 0.223 182 S C 0.875 175.417 174.600 -0.098 0.000 0.963 182 S CA -0.094 57.976 58.200 -0.217 0.000 0.932 182 S CB -0.562 62.189 63.200 -0.749 0.000 0.775 182 S HN 0.309 nan 8.310 nan 0.000 0.531 183 S N 1.713 117.386 115.700 -0.046 0.000 2.559 183 S HA 0.322 4.792 4.470 0.000 0.000 0.226 183 S C 0.264 174.872 174.600 0.013 0.000 1.000 183 S CA -0.474 57.713 58.200 -0.022 0.000 0.948 183 S CB -0.410 62.776 63.200 -0.023 0.000 0.870 183 S HN 0.766 nan 8.310 nan 0.000 0.497 184 N N 1.335 120.058 118.700 0.039 0.000 2.776 184 N HA -0.127 4.613 4.740 0.000 0.000 0.250 184 N C -0.968 174.626 175.510 0.138 0.000 1.112 184 N CA 0.204 53.302 53.050 0.080 0.000 0.733 184 N CB -0.389 38.129 38.487 0.053 0.000 1.097 184 N HN 0.310 nan 8.380 nan 0.000 0.558 185 Q N 1.008 120.870 119.800 0.103 0.000 2.235 185 Q HA 0.216 4.557 4.340 0.000 0.000 0.250 185 Q C 0.481 176.524 176.000 0.072 0.000 0.909 185 Q CA -0.283 55.603 55.803 0.139 0.000 0.910 185 Q CB 1.238 30.002 28.738 0.044 0.000 1.223 185 Q HN 0.291 nan 8.270 nan 0.000 0.432 186 R N 0.856 121.344 120.500 -0.019 0.000 2.570 186 R HA 0.277 4.618 4.340 0.000 0.000 0.277 186 R C -0.466 175.676 176.300 -0.262 0.000 1.039 186 R CA -0.006 55.897 56.100 -0.327 0.000 1.065 186 R CB 0.426 30.324 30.300 -0.671 0.000 0.964 186 R HN 0.682 nan 8.270 nan 0.000 0.428 187 A N 3.163 125.755 122.820 -0.380 0.000 2.477 187 A HA 0.065 4.385 4.320 0.000 0.000 0.246 187 A C 1.286 178.530 177.584 -0.566 0.000 1.078 187 A CA 0.290 51.964 52.037 -0.606 0.000 0.770 187 A CB 0.404 18.610 19.000 -1.322 0.000 1.011 187 A HN 0.997 nan 8.150 nan 0.000 0.494 188 S N 1.783 117.254 115.700 -0.383 0.000 2.474 188 S HA -0.147 4.323 4.470 0.000 0.000 0.235 188 S C 1.253 175.769 174.600 -0.141 0.000 0.997 188 S CA 1.463 59.552 58.200 -0.186 0.000 0.949 188 S CB -0.667 62.493 63.200 -0.066 0.000 0.766 188 S HN 1.110 nan 8.310 nan 0.000 0.517 189 F N 2.045 121.992 119.950 -0.004 0.000 2.615 189 F HA 0.426 4.953 4.527 0.000 0.000 0.297 189 F C 0.988 176.774 175.800 -0.022 0.000 1.124 189 F CA -0.542 57.453 58.000 -0.008 0.000 1.451 189 F CB -1.199 37.799 39.000 -0.003 0.000 1.103 189 F HN 0.136 nan 8.300 nan 0.000 0.569 190 S N 1.100 116.677 115.700 -0.206 0.000 2.549 190 S HA 0.187 4.657 4.470 0.000 0.000 0.286 190 S C 0.472 175.035 174.600 -0.062 0.000 1.314 190 S CA -0.470 57.685 58.200 -0.076 0.000 1.062 190 S CB 0.114 63.164 63.200 -0.250 0.000 0.865 190 S HN 0.371 nan 8.310 nan 0.000 0.498 191 S N 2.222 117.892 115.700 -0.049 0.000 2.585 191 S HA 0.460 4.930 4.470 0.000 0.000 0.273 191 S C -0.136 174.336 174.600 -0.213 0.000 1.339 191 S CA -0.419 57.717 58.200 -0.108 0.000 1.028 191 S CB 0.835 63.977 63.200 -0.097 0.000 0.906 191 S HN 0.856 nan 8.310 nan 0.000 0.528 192 V N -0.600 119.120 119.914 -0.323 0.000 3.040 192 V HA 1.101 5.221 4.120 0.000 0.000 0.312 192 V C 0.064 175.636 176.094 -0.871 0.000 1.115 192 V CA -0.158 61.766 62.300 -0.627 0.000 0.998 192 V CB 1.306 32.698 31.823 -0.719 0.000 1.042 192 V HN 1.163 nan 8.190 nan 0.000 0.433 193 G N 2.149 110.257 108.800 -1.153 0.000 2.337 193 G HA2 0.420 4.381 3.960 0.000 0.000 0.298 193 G HA3 0.420 4.381 3.960 0.000 0.000 0.298 193 G C -2.919 171.725 174.900 -0.426 0.000 1.335 193 G CA 0.148 44.739 45.100 -0.848 0.000 0.875 193 G HN 0.612 nan 8.290 nan 0.000 0.579 194 P HA 0.104 nan 4.420 nan 0.000 0.231 194 P C 0.796 178.059 177.300 -0.060 0.000 1.168 194 P CA 0.989 64.072 63.100 -0.028 0.000 0.779 194 P CB 0.369 32.104 31.700 0.058 0.000 0.844 195 E N -0.437 119.701 120.200 -0.104 0.000 2.481 195 E HA 0.043 4.394 4.350 0.000 0.000 0.195 195 E C 0.671 177.206 176.600 -0.108 0.000 1.047 195 E CA -0.102 56.240 56.400 -0.098 0.000 0.867 195 E CB -0.586 29.035 29.700 -0.133 0.000 0.858 195 E HN 0.163 nan 8.360 nan 0.000 0.513 196 L N 1.038 122.178 121.223 -0.139 0.000 2.410 196 L HA 0.079 4.419 4.340 0.000 0.000 0.273 196 L C 0.369 177.200 176.870 -0.066 0.000 1.144 196 L CA 0.605 55.371 54.840 -0.125 0.000 0.863 196 L CB 0.724 42.673 42.059 -0.183 0.000 1.140 196 L HN -0.131 nan 8.230 nan 0.000 0.463 197 D N 3.180 123.557 120.400 -0.038 0.000 2.490 197 D HA 0.136 4.776 4.640 0.000 0.000 0.244 197 D C 0.174 176.481 176.300 0.011 0.000 0.979 197 D CA 1.380 55.375 54.000 -0.009 0.000 0.924 197 D CB 0.743 41.541 40.800 -0.003 0.000 1.075 197 D HN 0.428 nan 8.370 nan 0.000 0.488 198 V N -2.638 117.284 119.914 0.014 0.000 3.165 198 V HA 0.649 4.769 4.120 0.000 0.000 0.309 198 V C -1.148 174.966 176.094 0.033 0.000 1.267 198 V CA -0.951 61.369 62.300 0.034 0.000 1.067 198 V CB 2.746 34.590 31.823 0.036 0.000 1.082 198 V HN -0.206 nan 8.190 nan 0.000 0.451 199 M N 1.191 120.820 119.600 0.048 0.000 2.591 199 M HA 0.958 5.438 4.480 0.000 0.000 0.306 199 M C -0.321 175.996 176.300 0.028 0.000 1.190 199 M CA -0.321 55.002 55.300 0.038 0.000 0.889 199 M CB 1.789 34.428 32.600 0.065 0.000 1.728 199 M HN 1.392 nan 8.290 nan 0.000 0.458 200 A N 1.913 124.737 122.820 0.007 0.000 2.609 200 A HA 0.922 5.243 4.320 0.000 0.000 0.291 200 A C -2.897 174.627 177.584 -0.100 0.000 1.096 200 A CA -1.372 50.632 52.037 -0.055 0.000 0.684 200 A CB 1.416 20.411 19.000 -0.008 0.000 1.282 200 A HN 0.496 nan 8.150 nan 0.000 0.412 201 P HA 0.298 nan 4.420 nan 0.000 0.267 201 P C 0.624 177.894 177.300 -0.050 0.000 1.205 201 P CA 0.759 63.747 63.100 -0.187 0.000 0.765 201 P CB 0.757 32.222 31.700 -0.392 0.000 0.828 202 G N 1.671 110.550 108.800 0.131 0.000 4.213 202 G HA2 0.273 4.233 3.960 0.000 0.000 0.274 202 G HA3 0.273 4.233 3.960 0.000 0.000 0.274 202 G C -0.662 174.456 174.900 0.364 0.000 1.033 202 G CA 0.032 45.283 45.100 0.253 0.000 0.822 202 G HN 0.395 nan 8.290 nan 0.000 0.432 203 V N 1.720 121.839 119.914 0.341 0.000 2.409 203 V HA 0.512 4.632 4.120 0.000 0.000 0.291 203 V C 0.771 177.077 176.094 0.353 0.000 1.020 203 V CA -0.137 62.374 62.300 0.352 0.000 0.848 203 V CB 1.126 33.121 31.823 0.288 0.000 0.990 203 V HN 0.988 nan 8.190 nan 0.000 0.430 204 S N 4.910 120.782 115.700 0.286 0.000 3.524 204 S HA -0.165 4.305 4.470 0.000 0.000 0.377 204 S C -0.232 174.540 174.600 0.287 0.000 0.949 204 S CA 0.049 58.403 58.200 0.256 0.000 1.264 204 S CB -1.459 61.868 63.200 0.211 0.000 0.918 204 S HN 0.565 nan 8.310 nan 0.000 0.517 205 I N 1.976 122.694 120.570 0.247 0.000 2.363 205 I HA 0.236 4.407 4.170 0.000 0.000 0.292 205 I C 1.176 177.403 176.117 0.184 0.000 1.075 205 I CA 0.182 61.597 61.300 0.192 0.000 1.333 205 I CB 0.424 38.572 38.000 0.245 0.000 1.415 205 I HN 0.634 nan 8.210 nan 0.000 0.502 206 Q N 3.865 123.720 119.800 0.091 0.000 2.293 206 Q HA 0.419 4.759 4.340 0.000 0.000 0.251 206 Q C -0.141 175.796 176.000 -0.106 0.000 0.930 206 Q CA 0.225 56.055 55.803 0.044 0.000 0.893 206 Q CB 1.971 30.732 28.738 0.038 0.000 1.215 206 Q HN 0.779 nan 8.270 nan 0.000 0.425 207 S N 0.169 115.756 115.700 -0.188 0.000 2.694 207 S HA 0.370 4.840 4.470 0.000 0.000 0.273 207 S C -1.275 173.194 174.600 -0.219 0.000 1.180 207 S CA -0.448 57.516 58.200 -0.394 0.000 0.864 207 S CB 0.928 63.484 63.200 -1.074 0.000 1.198 207 S HN 0.662 nan 8.310 nan 0.000 0.499 208 T N 1.199 115.569 114.554 -0.306 0.000 2.910 208 T HA 0.720 5.071 4.350 0.000 0.000 0.293 208 T C -0.267 174.263 174.700 -0.284 0.000 1.015 208 T CA -0.487 61.382 62.100 -0.386 0.000 1.094 208 T CB 0.277 68.654 68.868 -0.818 0.000 0.968 208 T HN 0.481 nan 8.240 nan 0.000 0.521 209 L N 2.134 123.235 121.223 -0.204 0.000 2.333 209 L HA 0.543 4.884 4.340 0.000 0.000 0.263 209 L C -2.512 174.368 176.870 0.017 0.000 1.014 209 L CA -3.146 51.665 54.840 -0.047 0.000 0.820 209 L CB 2.487 44.540 42.059 -0.011 0.000 1.352 209 L HN 0.419 nan 8.230 nan 0.000 0.421 210 P HA 0.109 nan 4.420 nan 0.000 0.266 210 P C 0.424 177.747 177.300 0.039 0.000 1.195 210 P CA 0.469 63.609 63.100 0.065 0.000 0.768 210 P CB 0.565 32.298 31.700 0.055 0.000 0.838 211 G N 2.427 111.241 108.800 0.024 0.000 2.204 211 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 211 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 211 G C 0.081 174.913 174.900 -0.112 0.000 1.062 211 G CA -0.147 44.932 45.100 -0.034 0.000 0.798 211 G HN 0.610 nan 8.290 nan 0.000 0.496 212 N N -1.445 117.111 118.700 -0.239 0.000 2.783 212 N HA -0.145 4.595 4.740 0.000 0.000 0.247 212 N C 0.260 175.543 175.510 -0.379 0.000 1.089 212 N CA 2.039 54.795 53.050 -0.490 0.000 0.690 212 N CB -1.014 37.283 38.487 -0.317 0.000 0.991 212 N HN 0.917 nan 8.380 nan 0.000 0.552 213 K N -0.445 119.759 120.400 -0.327 0.000 2.378 213 K HA 0.693 5.014 4.320 0.000 0.000 0.244 213 K C -0.908 175.350 176.600 -0.570 0.000 1.039 213 K CA -0.553 55.561 56.287 -0.288 0.000 0.863 213 K CB 1.398 33.853 32.500 -0.075 0.000 1.326 213 K HN 0.019 nan 8.250 nan 0.000 0.460 214 Y N -1.136 119.215 120.300 0.084 0.000 2.534 214 Y HA 0.656 5.206 4.550 0.000 0.000 0.345 214 Y C 0.179 176.069 175.900 -0.017 0.000 1.031 214 Y CA -0.842 57.268 58.100 0.017 0.000 1.022 214 Y CB 2.805 41.278 38.460 0.021 0.000 1.292 214 Y HN 0.760 nan 8.280 nan 0.000 0.459 215 G N 0.034 108.891 108.800 0.095 0.000 2.506 215 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 215 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 215 G C -2.069 172.831 174.900 -0.000 0.000 1.425 215 G CA -0.511 44.597 45.100 0.014 0.000 0.788 215 G HN 0.774 nan 8.290 nan 0.000 0.490 216 A N -0.127 122.697 122.820 0.006 0.000 2.276 216 A HA 0.813 5.133 4.320 0.000 0.000 0.316 216 A C -1.380 176.249 177.584 0.074 0.000 1.229 216 A CA -0.418 51.667 52.037 0.081 0.000 0.851 216 A CB 0.575 19.645 19.000 0.118 0.000 1.165 216 A HN 0.628 nan 8.150 nan 0.000 0.513 217 Y N 0.977 121.273 120.300 -0.007 0.000 2.602 217 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 217 Y C -0.009 175.858 175.900 -0.055 0.000 1.029 217 Y CA -2.012 55.989 58.100 -0.166 0.000 1.080 217 Y CB 2.008 40.170 38.460 -0.496 0.000 1.284 217 Y HN 0.672 nan 8.280 nan 0.000 0.485 218 N N -0.030 118.712 118.700 0.071 0.000 2.292 218 N HA 0.752 5.493 4.740 0.000 0.000 0.303 218 N C -0.403 174.988 175.510 -0.198 0.000 1.140 218 N CA -0.315 52.730 53.050 -0.008 0.000 0.788 218 N CB 2.269 40.722 38.487 -0.057 0.000 1.361 218 N HN 0.865 nan 8.380 nan 0.000 0.489 219 G N -1.198 107.501 108.800 -0.169 0.000 2.353 219 G HA2 -0.016 3.944 3.960 0.000 0.000 0.308 219 G HA3 -0.016 3.944 3.960 0.000 0.000 0.308 219 G C 0.372 175.382 174.900 0.183 0.000 1.418 219 G CA -0.026 44.957 45.100 -0.194 0.000 0.966 219 G HN 0.465 nan 8.290 nan 0.000 0.638 220 T N -2.055 112.626 114.554 0.211 0.000 3.035 220 T HA 0.073 4.423 4.350 0.000 0.000 0.268 220 T C 2.289 177.074 174.700 0.141 0.000 1.109 220 T CA 2.122 64.341 62.100 0.200 0.000 1.119 220 T CB 0.085 69.047 68.868 0.156 0.000 0.900 220 T HN 0.584 nan 8.240 nan 0.000 0.503 221 S N 0.921 116.696 115.700 0.126 0.000 2.399 221 S HA 0.010 4.481 4.470 0.000 0.000 0.231 221 S C 1.776 176.434 174.600 0.097 0.000 1.022 221 S CA 1.198 59.479 58.200 0.135 0.000 0.983 221 S CB -0.390 62.950 63.200 0.234 0.000 0.803 221 S HN 0.402 nan 8.310 nan 0.000 0.480 222 M N 0.479 120.158 119.600 0.131 0.000 2.334 222 M HA 0.268 4.748 4.480 0.000 0.000 0.266 222 M C 2.070 178.519 176.300 0.247 0.000 1.082 222 M CA 0.805 56.214 55.300 0.181 0.000 1.141 222 M CB -0.657 32.082 32.600 0.230 0.000 1.380 222 M HN 0.275 nan 8.290 nan 0.000 0.440 223 A N -0.952 121.999 122.820 0.218 0.000 1.873 223 A HA -0.147 4.173 4.320 0.000 0.000 0.215 223 A C 2.337 180.051 177.584 0.216 0.000 1.186 223 A CA 2.014 54.179 52.037 0.213 0.000 0.616 223 A CB -1.230 17.849 19.000 0.131 0.000 0.823 223 A HN 0.411 nan 8.150 nan 0.000 0.442 224 S N 0.089 115.877 115.700 0.146 0.000 2.401 224 S HA -0.161 4.309 4.470 0.000 0.000 0.236 224 S C -0.038 174.621 174.600 0.097 0.000 1.058 224 S CA 2.142 60.407 58.200 0.108 0.000 1.151 224 S CB -0.957 62.297 63.200 0.091 0.000 1.049 224 S HN 0.524 nan 8.310 nan 0.000 0.432 225 P HA -0.089 nan 4.420 nan 0.000 0.222 225 P C 0.527 177.813 177.300 -0.024 0.000 1.147 225 P CA 1.439 64.539 63.100 0.000 0.000 0.790 225 P CB -0.296 31.372 31.700 -0.054 0.000 0.780 226 H N -0.443 118.641 119.070 0.023 0.000 2.357 226 H HA -0.054 4.502 4.556 0.000 0.000 0.301 226 H C 2.024 177.373 175.328 0.035 0.000 1.082 226 H CA 1.411 57.471 56.048 0.020 0.000 1.342 226 H CB -0.746 29.021 29.762 0.007 0.000 1.389 226 H HN -0.109 nan 8.280 nan 0.000 0.511 227 V N 0.420 120.430 119.914 0.159 0.000 2.453 227 V HA -0.189 3.931 4.120 0.000 0.000 0.247 227 V C 2.478 178.626 176.094 0.090 0.000 1.048 227 V CA 1.500 63.865 62.300 0.109 0.000 1.049 227 V CB -0.869 31.008 31.823 0.089 0.000 0.672 227 V HN 0.546 nan 8.190 nan 0.000 0.457 228 A N 0.803 123.671 122.820 0.080 0.000 1.897 228 A HA 0.034 4.355 4.320 0.000 0.000 0.215 228 A C 2.422 180.048 177.584 0.069 0.000 1.181 228 A CA 1.613 53.693 52.037 0.071 0.000 0.620 228 A CB -1.174 17.864 19.000 0.064 0.000 0.821 228 A HN 0.489 nan 8.150 nan 0.000 0.443 229 G N -0.236 108.598 108.800 0.056 0.000 2.440 229 G HA2 -0.025 3.936 3.960 0.000 0.000 0.218 229 G HA3 -0.025 3.936 3.960 0.000 0.000 0.218 229 G C 1.743 176.695 174.900 0.087 0.000 1.154 229 G CA 1.542 46.678 45.100 0.059 0.000 0.767 229 G HN 0.765 nan 8.290 nan 0.000 0.552 230 A N 1.357 124.235 122.820 0.097 0.000 1.865 230 A HA 0.185 4.505 4.320 0.000 0.000 0.217 230 A C 2.871 180.516 177.584 0.102 0.000 1.191 230 A CA 2.533 54.632 52.037 0.102 0.000 0.623 230 A CB -1.007 18.052 19.000 0.099 0.000 0.826 230 A HN 0.896 nan 8.150 nan 0.000 0.444 231 A N -0.204 122.675 122.820 0.098 0.000 1.917 231 A HA 0.065 4.385 4.320 0.000 0.000 0.219 231 A C 2.519 180.168 177.584 0.109 0.000 1.182 231 A CA 2.480 54.580 52.037 0.104 0.000 0.633 231 A CB -1.083 17.971 19.000 0.090 0.000 0.819 231 A HN 1.162 nan 8.150 nan 0.000 0.448 232 A N -0.508 122.370 122.820 0.096 0.000 1.930 232 A HA -0.003 4.317 4.320 0.000 0.000 0.217 232 A C 2.180 179.818 177.584 0.090 0.000 1.175 232 A CA 1.416 53.509 52.037 0.093 0.000 0.627 232 A CB -0.551 18.500 19.000 0.084 0.000 0.815 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.585 120.695 121.223 0.094 0.000 2.046 233 L HA -0.184 4.157 4.340 0.000 0.000 0.208 233 L C 2.507 179.393 176.870 0.026 0.000 1.077 233 L CA 1.297 56.193 54.840 0.094 0.000 0.747 233 L CB -0.479 41.658 42.059 0.130 0.000 0.896 233 L HN 0.397 nan 8.230 nan 0.000 0.432 234 I N -0.325 120.272 120.570 0.045 0.000 2.252 234 I HA -0.309 3.861 4.170 0.000 0.000 0.245 234 I C 2.382 178.519 176.117 0.033 0.000 1.102 234 I CA 1.319 62.639 61.300 0.034 0.000 1.385 234 I CB -0.168 37.953 38.000 0.201 0.000 1.064 234 I HN 0.235 nan 8.210 nan 0.000 0.414 235 L N 0.398 121.689 121.223 0.112 0.000 2.201 235 L HA -0.169 4.171 4.340 0.000 0.000 0.212 235 L C 2.723 179.623 176.870 0.049 0.000 1.105 235 L CA 1.429 56.348 54.840 0.132 0.000 0.775 235 L CB -0.564 41.577 42.059 0.136 0.000 0.913 235 L HN 0.354 nan 8.230 nan 0.000 0.440 236 S N -0.753 114.962 115.700 0.024 0.000 2.428 236 S HA -0.172 4.299 4.470 0.000 0.000 0.230 236 S C 1.997 176.582 174.600 -0.025 0.000 1.014 236 S CA 0.701 58.930 58.200 0.048 0.000 0.957 236 S CB -0.083 63.182 63.200 0.108 0.000 0.784 236 S HN 0.369 nan 8.310 nan 0.000 0.499 237 K N 0.177 120.390 120.400 -0.312 0.000 2.242 237 K HA 0.047 4.367 4.320 0.000 0.000 0.200 237 K C -0.211 176.007 176.600 -0.637 0.000 1.050 237 K CA 0.537 56.364 56.287 -0.767 0.000 0.981 237 K CB 0.166 31.880 32.500 -1.311 0.000 0.795 237 K HN 0.430 nan 8.250 nan 0.000 0.477 238 H N 0.523 119.383 119.070 -0.349 0.000 2.716 238 H HA 0.190 4.746 4.556 0.000 0.000 0.260 238 H C -2.164 173.076 175.328 -0.147 0.000 1.280 238 H CA -2.336 53.456 56.048 -0.427 0.000 1.506 238 H CB 1.643 30.787 29.762 -1.030 0.000 1.514 238 H HN 0.100 nan 8.280 nan 0.000 0.502 239 P HA -0.095 nan 4.420 nan 0.000 0.219 239 P C 0.887 178.247 177.300 0.100 0.000 1.150 239 P CA 0.893 64.034 63.100 0.068 0.000 0.814 239 P CB 0.666 32.393 31.700 0.046 0.000 0.787 240 N N -1.985 116.770 118.700 0.091 0.000 2.398 240 N HA -0.033 4.707 4.740 0.000 0.000 0.188 240 N C 0.152 175.796 175.510 0.223 0.000 1.122 240 N CA 0.242 53.359 53.050 0.111 0.000 0.866 240 N CB -0.246 38.278 38.487 0.062 0.000 0.970 240 N HN 0.176 nan 8.380 nan 0.000 0.462 241 W N 2.477 123.802 121.300 0.042 0.000 2.218 241 W HA 0.126 4.786 4.660 0.000 0.000 0.326 241 W C 1.119 177.650 176.519 0.021 0.000 1.276 241 W CA -0.885 56.472 57.345 0.020 0.000 1.210 241 W CB 0.304 29.793 29.460 0.048 0.000 1.143 241 W HN -0.134 nan 8.180 nan 0.000 0.563 242 T N -0.489 114.148 114.554 0.138 0.000 2.902 242 T HA 0.152 4.502 4.350 0.000 0.000 0.280 242 T C 1.250 175.956 174.700 0.010 0.000 0.992 242 T CA -0.281 61.851 62.100 0.053 0.000 1.015 242 T CB 0.820 69.692 68.868 0.007 0.000 1.044 242 T HN 0.583 nan 8.240 nan 0.000 0.520 243 N N 0.429 119.139 118.700 0.017 0.000 2.205 243 N HA -0.180 4.560 4.740 0.000 0.000 0.186 243 N C 1.372 176.855 175.510 -0.046 0.000 1.015 243 N CA 1.206 54.261 53.050 0.007 0.000 0.862 243 N CB -0.692 37.806 38.487 0.018 0.000 0.986 243 N HN 0.607 nan 8.380 nan 0.000 0.429 244 T N 0.492 115.005 114.554 -0.069 0.000 2.915 244 T HA -0.098 4.252 4.350 0.000 0.000 0.269 244 T C 1.662 176.252 174.700 -0.184 0.000 1.071 244 T CA 1.183 63.223 62.100 -0.101 0.000 1.132 244 T CB -0.078 68.741 68.868 -0.082 0.000 0.878 244 T HN 0.474 nan 8.240 nan 0.000 0.479 245 Q N 0.270 119.893 119.800 -0.295 0.000 2.250 245 Q HA 0.104 4.444 4.340 0.000 0.000 0.200 245 Q C 2.450 178.091 176.000 -0.598 0.000 0.941 245 Q CA 0.472 55.921 55.803 -0.590 0.000 0.872 245 Q CB -0.224 27.908 28.738 -1.010 0.000 0.965 245 Q HN 0.313 nan 8.270 nan 0.000 0.480 246 V N 1.507 121.235 119.914 -0.311 0.000 2.261 246 V HA -0.283 3.837 4.120 0.000 0.000 0.246 246 V C 2.421 178.460 176.094 -0.091 0.000 1.047 246 V CA 2.130 64.366 62.300 -0.107 0.000 1.015 246 V CB -0.632 31.223 31.823 0.054 0.000 0.642 246 V HN 0.337 nan 8.190 nan 0.000 0.446 247 R N 0.082 120.535 120.500 -0.077 0.000 2.094 247 R HA -0.213 4.127 4.340 0.000 0.000 0.239 247 R C 2.539 178.797 176.300 -0.069 0.000 1.137 247 R CA 2.290 58.361 56.100 -0.049 0.000 0.943 247 R CB -0.564 29.715 30.300 -0.035 0.000 0.850 247 R HN 0.472 nan 8.270 nan 0.000 0.433 248 S N -0.052 115.577 115.700 -0.117 0.000 2.359 248 S HA -0.195 4.276 4.470 0.000 0.000 0.223 248 S C 1.952 176.490 174.600 -0.103 0.000 1.039 248 S CA 1.708 59.837 58.200 -0.118 0.000 1.042 248 S CB -0.376 62.718 63.200 -0.175 0.000 0.915 248 S HN 0.495 nan 8.310 nan 0.000 0.439 249 S N 0.742 116.346 115.700 -0.159 0.000 2.356 249 S HA -0.003 4.467 4.470 0.000 0.000 0.223 249 S C 1.806 176.404 174.600 -0.004 0.000 1.032 249 S CA 1.050 59.197 58.200 -0.088 0.000 1.005 249 S CB -0.437 62.704 63.200 -0.098 0.000 0.867 249 S HN 0.424 nan 8.310 nan 0.000 0.449 250 L N 0.851 122.073 121.223 -0.001 0.000 2.046 250 L HA -0.070 4.271 4.340 0.000 0.000 0.208 250 L C 2.551 179.433 176.870 0.020 0.000 1.077 250 L CA 1.460 56.317 54.840 0.029 0.000 0.747 250 L CB -0.417 41.663 42.059 0.035 0.000 0.896 250 L HN 0.398 nan 8.230 nan 0.000 0.432 251 E N -0.652 119.549 120.200 0.001 0.000 2.318 251 E HA -0.073 4.277 4.350 0.000 0.000 0.193 251 E C 1.529 178.131 176.600 0.003 0.000 0.998 251 E CA 0.211 56.613 56.400 0.003 0.000 0.859 251 E CB 0.075 29.771 29.700 -0.006 0.000 0.812 251 E HN 0.460 nan 8.360 nan 0.000 0.492 252 N N 0.729 119.425 118.700 -0.006 0.000 2.416 252 N HA -0.062 4.678 4.740 0.000 0.000 0.177 252 N C 1.446 176.964 175.510 0.013 0.000 1.036 252 N CA 1.209 54.258 53.050 -0.002 0.000 0.901 252 N CB 0.338 38.815 38.487 -0.017 0.000 0.976 252 N HN 0.158 nan 8.380 nan 0.000 0.444 253 T N -1.813 112.754 114.554 0.022 0.000 3.248 253 T HA 0.134 4.485 4.350 0.000 0.000 0.271 253 T C 0.629 175.348 174.700 0.031 0.000 1.005 253 T CA -0.592 61.527 62.100 0.031 0.000 0.902 253 T CB -0.479 68.417 68.868 0.046 0.000 1.102 253 T HN 0.049 nan 8.240 nan 0.000 0.548 254 T N -0.067 114.505 114.554 0.029 0.000 2.766 254 T HA 0.349 4.699 4.350 0.000 0.000 0.295 254 T C 0.173 174.887 174.700 0.024 0.000 1.024 254 T CA -0.364 61.754 62.100 0.031 0.000 1.018 254 T CB 0.574 69.463 68.868 0.036 0.000 1.002 254 T HN 0.152 nan 8.240 nan 0.000 0.532 255 T N 2.747 117.315 114.554 0.022 0.000 2.749 255 T HA 0.248 4.598 4.350 0.000 0.000 0.295 255 T C 0.335 175.038 174.700 0.004 0.000 0.936 255 T CA -0.664 61.443 62.100 0.010 0.000 1.060 255 T CB 0.280 69.154 68.868 0.010 0.000 0.904 255 T HN 0.454 nan 8.240 nan 0.000 0.500 256 K N 3.826 124.220 120.400 -0.009 0.000 2.416 256 K HA 0.189 4.509 4.320 0.000 0.000 0.283 256 K C 0.461 177.015 176.600 -0.077 0.000 1.037 256 K CA -0.088 56.184 56.287 -0.026 0.000 0.995 256 K CB 0.866 33.353 32.500 -0.021 0.000 0.938 256 K HN 0.560 nan 8.250 nan 0.000 0.475 257 L N 1.103 122.243 121.223 -0.139 0.000 2.749 257 L HA 0.201 4.541 4.340 0.000 0.000 0.242 257 L C 0.882 177.399 176.870 -0.587 0.000 1.103 257 L CA -0.037 54.599 54.840 -0.341 0.000 0.906 257 L CB 0.761 42.620 42.059 -0.333 0.000 1.228 257 L HN 0.989 nan 8.230 nan 0.000 0.517 258 G N -0.544 108.007 108.800 -0.416 0.000 2.356 258 G HA2 -0.078 3.882 3.960 0.000 0.000 0.288 258 G HA3 -0.078 3.882 3.960 0.000 0.000 0.288 258 G C -1.726 173.163 174.900 -0.018 0.000 1.302 258 G CA -0.918 44.003 45.100 -0.298 0.000 0.887 258 G HN -0.076 nan 8.290 nan 0.000 0.521 259 D N -0.010 120.477 120.400 0.145 0.000 2.658 259 D HA 0.282 4.922 4.640 0.000 0.000 0.230 259 D C 1.760 178.281 176.300 0.368 0.000 1.118 259 D CA 1.244 55.416 54.000 0.286 0.000 0.848 259 D CB 0.725 41.760 40.800 0.391 0.000 1.160 259 D HN 0.370 nan 8.370 nan 0.000 0.497 260 S N 2.811 118.658 115.700 0.244 0.000 2.368 260 S HA -0.270 4.201 4.470 0.000 0.000 0.226 260 S C 1.590 176.286 174.600 0.160 0.000 1.044 260 S CA 0.985 59.293 58.200 0.179 0.000 1.062 260 S CB -0.446 62.833 63.200 0.130 0.000 0.931 260 S HN 0.667 nan 8.310 nan 0.000 0.440 261 F N 0.834 120.784 119.950 0.000 0.000 2.115 261 F HA -0.228 4.299 4.527 0.000 0.000 0.300 261 F C 1.818 177.433 175.800 -0.309 0.000 1.092 261 F CA 1.564 59.448 58.000 -0.193 0.000 1.245 261 F CB -0.346 38.455 39.000 -0.332 0.000 0.995 261 F HN 0.264 nan 8.300 nan 0.000 0.481 262 Y N -3.194 117.188 120.300 0.137 0.000 2.389 262 Y HA 0.007 4.558 4.550 0.000 0.000 0.292 262 Y C 1.226 176.996 175.900 -0.217 0.000 1.117 262 Y CA 0.961 59.041 58.100 -0.034 0.000 1.195 262 Y CB -0.391 38.129 38.460 0.099 0.000 1.076 262 Y HN 0.003 nan 8.280 nan 0.000 0.548 263 Y N -0.883 119.489 120.300 0.121 0.000 2.527 263 Y HA 0.403 4.953 4.550 0.000 0.000 0.247 263 Y C 1.622 177.537 175.900 0.025 0.000 1.138 263 Y CA -0.232 57.904 58.100 0.060 0.000 1.228 263 Y CB 0.487 38.989 38.460 0.070 0.000 1.252 263 Y HN 0.136 nan 8.280 nan 0.000 0.531 264 G N 1.217 110.096 108.800 0.132 0.000 2.622 264 G HA2 -0.379 3.581 3.960 0.000 0.000 0.307 264 G HA3 -0.379 3.581 3.960 0.000 0.000 0.307 264 G C 1.247 176.208 174.900 0.101 0.000 1.226 264 G CA 0.809 45.953 45.100 0.073 0.000 0.997 264 G HN 0.188 nan 8.290 nan 0.000 0.551 265 K N 2.542 122.986 120.400 0.073 0.000 2.418 265 K HA 0.378 4.698 4.320 0.000 0.000 0.195 265 K C 1.419 178.061 176.600 0.069 0.000 1.035 265 K CA 1.580 57.903 56.287 0.061 0.000 1.003 265 K CB -0.126 32.398 32.500 0.040 0.000 0.793 265 K HN 2.079 nan 8.250 nan 0.000 0.494 266 G N 1.100 109.962 108.800 0.104 0.000 2.396 266 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 266 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 266 G C -1.557 173.399 174.900 0.094 0.000 1.248 266 G CA -0.607 44.560 45.100 0.110 0.000 1.033 266 G HN 0.116 nan 8.290 nan 0.000 0.502 267 L N 1.696 122.966 121.223 0.078 0.000 2.313 267 L HA 0.642 4.982 4.340 0.000 0.000 0.282 267 L C 1.297 178.193 176.870 0.044 0.000 1.092 267 L CA -0.557 54.319 54.840 0.060 0.000 0.831 267 L CB 0.235 42.327 42.059 0.056 0.000 1.159 267 L HN 0.849 nan 8.230 nan 0.000 0.442 268 I N 2.161 122.756 120.570 0.041 0.000 2.813 268 I HA 0.219 4.390 4.170 0.000 0.000 0.287 268 I C -0.108 176.032 176.117 0.039 0.000 1.196 268 I CA 0.105 61.431 61.300 0.043 0.000 1.421 268 I CB 0.413 38.443 38.000 0.051 0.000 1.365 268 I HN 0.740 nan 8.210 nan 0.000 0.591 269 N N 5.184 123.909 118.700 0.042 0.000 2.609 269 N HA 0.146 4.886 4.740 0.000 0.000 0.268 269 N C -0.061 175.477 175.510 0.047 0.000 1.106 269 N CA -0.500 52.573 53.050 0.038 0.000 0.823 269 N CB 1.825 40.332 38.487 0.034 0.000 1.263 269 N HN 0.689 nan 8.380 nan 0.000 0.533 270 V N 3.352 123.294 119.914 0.047 0.000 2.667 270 V HA -0.098 4.022 4.120 0.000 0.000 0.252 270 V C 2.225 178.346 176.094 0.045 0.000 1.065 270 V CA 1.728 64.061 62.300 0.056 0.000 1.083 270 V CB -0.231 31.631 31.823 0.065 0.000 0.692 270 V HN 0.704 nan 8.190 nan 0.000 0.468 271 Q N -0.071 119.747 119.800 0.030 0.000 2.096 271 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 271 Q C 2.188 178.208 176.000 0.033 0.000 0.982 271 Q CA 2.322 58.139 55.803 0.023 0.000 0.850 271 Q CB -0.258 28.490 28.738 0.016 0.000 0.901 271 Q HN 0.721 nan 8.270 nan 0.000 0.422 272 A N 0.523 123.369 122.820 0.044 0.000 1.897 272 A HA -0.030 4.291 4.320 0.000 0.000 0.215 272 A C 2.290 179.926 177.584 0.087 0.000 1.181 272 A CA 1.558 53.628 52.037 0.056 0.000 0.620 272 A CB -0.810 18.220 19.000 0.050 0.000 0.821 272 A HN 0.517 nan 8.150 nan 0.000 0.443 273 A N 0.114 122.992 122.820 0.097 0.000 1.883 273 A HA 0.128 4.449 4.320 0.000 0.000 0.217 273 A C 2.201 179.930 177.584 0.241 0.000 1.186 273 A CA 1.945 54.069 52.037 0.146 0.000 0.624 273 A CB -0.998 18.073 19.000 0.117 0.000 0.822 273 A HN 1.201 nan 8.150 nan 0.000 0.444 274 A N 0.487 123.398 122.820 0.152 0.000 2.268 274 A HA 0.233 4.553 4.320 0.000 0.000 0.221 274 A C 1.230 178.849 177.584 0.057 0.000 1.287 274 A CA 0.501 52.575 52.037 0.062 0.000 0.902 274 A CB -0.718 18.167 19.000 -0.191 0.000 0.877 274 A HN 0.718 nan 8.150 nan 0.000 0.487 275 Q N 0.000 119.907 119.800 0.179 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.888 55.803 0.141 0.000 1.022 275 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481