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 1ds1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVDCTAYGP ELRALAARLP RTPRADLYAF LDAAHTAAAS LPGALATALD DATA SEQUENCE TFNAEGSEDG HLLLRGLPVE ADADLPTTPS STPAPEDRSL LTMEAMLGLV DATA SEQUENCE GRRLGLHTGY RELRSGTVYH DVYPSPGAHH LSSETSETLL EFHTEMAYHR DATA SEQUENCE LQPNYVMLAC SRADHERTAA TLVASVRKAL PLLDERTRAR LLDRRMPCCV DATA SEQUENCE DVAFRGGVDD PGAIAQVKPL YGDADDPFLG YDRELLAPED PADKEAVAAL DATA SEQUENCE SKALDEVTEA VYLEPGDLLI VDNFRTTHAR TPFSPRWDGK DRWLHRVYIR DATA SEQUENCE TDRNGQLSGG ERAGDVVAFT PRG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.574 174.700 -0.210 0.000 1.109 2 T CA 0.000 61.940 62.100 -0.267 0.000 1.349 2 T CB 0.000 68.749 68.868 -0.197 0.000 0.612 3 S N 1.028 116.664 115.700 -0.107 0.000 2.542 3 S HA 0.841 5.170 4.470 -0.236 0.000 0.293 3 S C -0.894 173.676 174.600 -0.050 0.000 1.089 3 S CA -0.716 57.445 58.200 -0.065 0.000 0.961 3 S CB 1.795 64.982 63.200 -0.021 0.000 1.062 3 S HN 0.578 nan 8.310 nan 0.000 0.483 4 V N 2.388 122.278 119.914 -0.039 0.000 2.531 4 V HA 0.369 4.348 4.120 -0.236 0.000 0.301 4 V C -0.819 175.271 176.094 -0.006 0.000 1.034 4 V CA -0.868 61.426 62.300 -0.010 0.000 0.865 4 V CB 1.939 33.769 31.823 0.012 0.000 0.995 4 V HN 0.851 nan 8.190 nan 0.000 0.424 5 D N 3.026 123.412 120.400 -0.024 0.000 2.336 5 D HA 0.193 4.692 4.640 -0.236 0.000 0.249 5 D C 0.521 176.756 176.300 -0.109 0.000 1.213 5 D CA -0.112 53.853 54.000 -0.059 0.000 0.870 5 D CB 1.235 41.988 40.800 -0.079 0.000 1.076 5 D HN 0.580 nan 8.370 nan 0.000 0.483 6 C N 2.887 122.143 119.300 -0.074 0.000 2.754 6 C HA 0.076 4.394 4.460 -0.236 0.000 0.276 6 C C 2.253 177.135 174.990 -0.181 0.000 1.264 6 C CA -0.203 58.778 59.018 -0.063 0.000 1.700 6 C CB -1.040 26.786 27.740 0.144 0.000 1.885 6 C HN 0.686 nan 8.230 nan 0.000 0.607 7 T N 1.761 116.206 114.554 -0.182 0.000 2.665 7 T HA -0.225 3.984 4.350 -0.236 0.000 0.268 7 T C 2.104 176.697 174.700 -0.178 0.000 1.035 7 T CA 2.101 64.118 62.100 -0.139 0.000 1.151 7 T CB -0.212 68.588 68.868 -0.113 0.000 0.862 7 T HN 0.674 nan 8.240 nan 0.000 0.438 8 A N 0.029 122.655 122.820 -0.324 0.000 2.172 8 A HA 0.024 4.203 4.320 -0.236 0.000 0.216 8 A C 1.594 179.071 177.584 -0.177 0.000 1.154 8 A CA 0.752 52.627 52.037 -0.271 0.000 0.701 8 A CB -0.828 17.974 19.000 -0.331 0.000 0.789 8 A HN 0.749 nan 8.150 nan 0.000 0.465 9 Y N -0.797 119.492 120.300 -0.018 0.000 2.490 9 Y HA 0.138 4.546 4.550 -0.237 0.000 0.281 9 Y C 2.354 178.243 175.900 -0.019 0.000 1.174 9 Y CA -0.305 57.784 58.100 -0.019 0.000 1.295 9 Y CB -0.149 38.298 38.460 -0.022 0.000 1.062 9 Y HN 0.357 nan 8.280 nan 0.000 0.522 10 G N 2.180 111.027 108.800 0.079 0.000 2.491 10 G HA2 -0.238 3.581 3.960 -0.236 0.000 0.218 10 G HA3 -0.238 3.581 3.960 -0.236 0.000 0.218 10 G C -0.750 174.176 174.900 0.043 0.000 1.180 10 G CA 0.888 46.016 45.100 0.047 0.000 0.774 10 G HN 0.286 nan 8.290 nan 0.000 0.562 11 P HA -0.044 nan 4.420 nan 0.000 0.215 11 P C 1.687 179.004 177.300 0.028 0.000 1.157 11 P CA 1.389 64.505 63.100 0.027 0.000 0.868 11 P CB -0.024 31.690 31.700 0.023 0.000 0.788 12 E N -0.769 119.458 120.200 0.045 0.000 2.110 12 E HA -0.129 4.080 4.350 -0.236 0.000 0.193 12 E C 1.985 178.592 176.600 0.012 0.000 0.988 12 E CA 0.886 57.301 56.400 0.025 0.000 0.804 12 E CB -0.524 29.194 29.700 0.029 0.000 0.745 12 E HN 0.246 nan 8.360 nan 0.000 0.458 13 L N 0.208 121.449 121.223 0.030 0.000 2.179 13 L HA -0.084 4.115 4.340 -0.236 0.000 0.208 13 L C 2.458 179.331 176.870 0.006 0.000 1.096 13 L CA 0.729 55.578 54.840 0.015 0.000 0.779 13 L CB -0.192 41.890 42.059 0.038 0.000 0.922 13 L HN 0.020 nan 8.230 nan 0.000 0.443 14 R N 0.099 120.605 120.500 0.010 0.000 2.081 14 R HA -0.136 4.063 4.340 -0.236 0.000 0.235 14 R C 2.450 178.749 176.300 -0.002 0.000 1.131 14 R CA 1.346 57.447 56.100 0.003 0.000 0.960 14 R CB -0.498 29.804 30.300 0.003 0.000 0.856 14 R HN 0.333 nan 8.270 nan 0.000 0.436 15 A N 1.354 124.173 122.820 -0.002 0.000 1.877 15 A HA -0.127 4.051 4.320 -0.236 0.000 0.216 15 A C 2.189 179.764 177.584 -0.016 0.000 1.186 15 A CA 1.159 53.191 52.037 -0.008 0.000 0.620 15 A CB -0.601 18.395 19.000 -0.008 0.000 0.822 15 A HN 0.171 nan 8.150 nan 0.000 0.443 16 L N -0.748 120.462 121.223 -0.022 0.000 2.042 16 L HA -0.231 3.968 4.340 -0.236 0.000 0.210 16 L C 3.088 179.938 176.870 -0.032 0.000 1.076 16 L CA 1.120 55.939 54.840 -0.034 0.000 0.749 16 L CB -0.674 41.359 42.059 -0.044 0.000 0.893 16 L HN 0.463 nan 8.230 nan 0.000 0.432 17 A N 0.163 122.972 122.820 -0.018 0.000 1.940 17 A HA -0.156 4.023 4.320 -0.236 0.000 0.219 17 A C 2.460 180.044 177.584 -0.000 0.000 1.176 17 A CA 1.661 53.694 52.037 -0.007 0.000 0.631 17 A CB -0.587 18.413 19.000 0.001 0.000 0.814 17 A HN 0.414 nan 8.150 nan 0.000 0.446 18 A N -0.495 122.323 122.820 -0.004 0.000 2.172 18 A HA -0.057 4.122 4.320 -0.236 0.000 0.216 18 A C 2.077 179.659 177.584 -0.003 0.000 1.154 18 A CA 0.994 53.031 52.037 -0.000 0.000 0.701 18 A CB -0.401 18.597 19.000 -0.003 0.000 0.789 18 A HN 0.564 nan 8.150 nan 0.000 0.465 19 R N -0.671 119.819 120.500 -0.016 0.000 2.189 19 R HA 0.133 4.332 4.340 -0.236 0.000 0.218 19 R C -0.077 176.210 176.300 -0.022 0.000 1.074 19 R CA 0.213 56.299 56.100 -0.023 0.000 0.991 19 R CB -0.283 29.992 30.300 -0.042 0.000 0.883 19 R HN 0.422 nan 8.270 nan 0.000 0.457 20 L N 1.884 123.098 121.223 -0.014 0.000 2.375 20 L HA 0.309 4.508 4.340 -0.236 0.000 0.271 20 L C -2.104 174.831 176.870 0.108 0.000 1.107 20 L CA -2.454 52.384 54.840 -0.002 0.000 0.806 20 L CB 0.363 42.402 42.059 -0.033 0.000 1.146 20 L HN -0.272 nan 8.230 nan 0.000 0.447 21 P HA 0.012 nan 4.420 nan 0.000 0.265 21 P C 0.040 177.432 177.300 0.152 0.000 1.187 21 P CA -0.092 63.113 63.100 0.175 0.000 0.766 21 P CB 0.445 32.277 31.700 0.221 0.000 0.820 22 R N 0.842 121.375 120.500 0.055 0.000 2.240 22 R HA 0.051 4.250 4.340 -0.236 0.000 0.203 22 R C 0.164 176.429 176.300 -0.057 0.000 1.011 22 R CA 0.865 56.968 56.100 0.005 0.000 1.007 22 R CB -0.474 29.826 30.300 -0.000 0.000 0.911 22 R HN 0.425 nan 8.270 nan 0.000 0.468 23 T N 2.864 117.376 114.554 -0.070 0.000 3.331 23 T HA 0.190 4.399 4.350 -0.236 0.000 0.381 23 T C -1.914 172.663 174.700 -0.205 0.000 1.656 23 T CA -1.298 60.729 62.100 -0.122 0.000 1.453 23 T CB 1.962 70.790 68.868 -0.068 0.000 1.066 23 T HN -0.020 nan 8.240 nan 0.000 0.655 24 P HA -0.125 nan 4.420 nan 0.000 0.215 24 P C 1.259 178.315 177.300 -0.406 0.000 1.153 24 P CA 1.072 63.719 63.100 -0.755 0.000 0.853 24 P CB 0.366 31.102 31.700 -1.607 0.000 0.788 25 R N -0.225 120.089 120.500 -0.309 0.000 2.189 25 R HA 0.117 4.316 4.340 -0.236 0.000 0.218 25 R C 2.437 178.682 176.300 -0.092 0.000 1.074 25 R CA 0.923 56.920 56.100 -0.171 0.000 0.991 25 R CB -0.762 29.464 30.300 -0.123 0.000 0.883 25 R HN 0.139 nan 8.270 nan 0.000 0.457 26 A N 0.885 123.658 122.820 -0.078 0.000 2.019 26 A HA -0.132 4.046 4.320 -0.236 0.000 0.219 26 A C 0.655 178.238 177.584 -0.000 0.000 1.164 26 A CA 1.220 53.239 52.037 -0.030 0.000 0.644 26 A CB 0.171 19.157 19.000 -0.024 0.000 0.805 26 A HN 0.177 nan 8.150 nan 0.000 0.449 27 D N -1.550 118.853 120.400 0.005 0.000 2.527 27 D HA 0.200 4.698 4.640 -0.236 0.000 0.242 27 D C 0.274 176.617 176.300 0.071 0.000 1.285 27 D CA -0.465 53.569 54.000 0.057 0.000 0.886 27 D CB 0.127 40.976 40.800 0.083 0.000 1.402 27 D HN -0.013 nan 8.370 nan 0.000 0.528 28 L N 2.903 124.123 121.223 -0.004 0.000 2.141 28 L HA -0.006 4.193 4.340 -0.236 0.000 0.209 28 L C 1.360 178.257 176.870 0.045 0.000 1.094 28 L CA 1.635 56.466 54.840 -0.014 0.000 0.763 28 L CB -0.464 41.516 42.059 -0.131 0.000 0.908 28 L HN 0.331 nan 8.230 nan 0.000 0.437 29 Y N -0.378 119.979 120.300 0.096 0.000 2.181 29 Y HA -0.189 4.220 4.550 -0.235 0.000 0.288 29 Y C 2.573 178.517 175.900 0.073 0.000 1.146 29 Y CA 1.313 59.458 58.100 0.075 0.000 1.164 29 Y CB -1.169 37.321 38.460 0.051 0.000 0.982 29 Y HN 0.276 nan 8.280 nan 0.000 0.515 30 A N -0.504 122.457 122.820 0.235 0.000 1.930 30 A HA -0.203 3.976 4.320 -0.236 0.000 0.217 30 A C 2.161 179.828 177.584 0.138 0.000 1.175 30 A CA 1.369 53.498 52.037 0.153 0.000 0.627 30 A CB -1.356 17.720 19.000 0.126 0.000 0.815 30 A HN 0.506 nan 8.150 nan 0.000 0.443 31 F N 0.620 120.582 119.950 0.020 0.000 2.095 31 F HA -0.175 4.209 4.527 -0.238 0.000 0.298 31 F C 1.840 177.636 175.800 -0.006 0.000 1.104 31 F CA 1.975 59.969 58.000 -0.011 0.000 1.232 31 F CB -0.179 38.791 39.000 -0.049 0.000 0.987 31 F HN 0.139 nan 8.300 nan 0.000 0.475 32 L N -0.127 121.098 121.223 0.003 0.000 2.217 32 L HA -0.137 4.062 4.340 -0.236 0.000 0.211 32 L C 1.994 178.835 176.870 -0.049 0.000 1.107 32 L CA 1.402 56.175 54.840 -0.112 0.000 0.783 32 L CB -0.742 41.304 42.059 -0.022 0.000 0.919 32 L HN 0.184 nan 8.230 nan 0.000 0.442 33 D N 0.300 120.712 120.400 0.021 0.000 2.117 33 D HA -0.168 4.331 4.640 -0.236 0.000 0.198 33 D C 2.207 178.516 176.300 0.016 0.000 0.982 33 D CA 1.297 55.328 54.000 0.052 0.000 0.828 33 D CB 0.197 41.035 40.800 0.064 0.000 0.967 33 D HN 0.218 nan 8.370 nan 0.000 0.464 34 A N 0.478 123.260 122.820 -0.063 0.000 1.902 34 A HA -0.005 4.174 4.320 -0.236 0.000 0.217 34 A C 2.366 179.857 177.584 -0.156 0.000 1.181 34 A CA 2.181 54.156 52.037 -0.104 0.000 0.623 34 A CB -1.070 17.853 19.000 -0.128 0.000 0.818 34 A HN 0.324 nan 8.150 nan 0.000 0.443 35 A N -1.432 121.231 122.820 -0.262 0.000 1.933 35 A HA -0.209 3.970 4.320 -0.236 0.000 0.218 35 A C 2.112 179.658 177.584 -0.063 0.000 1.175 35 A CA 1.674 53.573 52.037 -0.230 0.000 0.628 35 A CB -0.943 17.847 19.000 -0.350 0.000 0.814 35 A HN 0.777 nan 8.150 nan 0.000 0.444 36 H N -0.336 118.683 119.070 -0.086 0.000 2.353 36 H HA -0.108 4.307 4.556 -0.236 0.000 0.300 36 H C 2.016 177.321 175.328 -0.038 0.000 1.090 36 H CA 1.937 57.965 56.048 -0.033 0.000 1.327 36 H CB 0.056 29.815 29.762 -0.005 0.000 1.383 36 H HN 0.443 nan 8.280 nan 0.000 0.508 37 T N 0.683 115.171 114.554 -0.110 0.000 2.708 37 T HA -0.097 4.112 4.350 -0.236 0.000 0.266 37 T C 2.201 176.811 174.700 -0.150 0.000 1.037 37 T CA 1.231 63.242 62.100 -0.148 0.000 1.146 37 T CB -0.523 68.310 68.868 -0.058 0.000 0.865 37 T HN 0.491 nan 8.240 nan 0.000 0.435 38 A N 1.328 124.077 122.820 -0.119 0.000 1.972 38 A HA 0.211 4.389 4.320 -0.236 0.000 0.219 38 A C 2.583 180.100 177.584 -0.113 0.000 1.169 38 A CA 1.623 53.597 52.037 -0.105 0.000 0.635 38 A CB -0.929 18.012 19.000 -0.097 0.000 0.810 38 A HN 0.502 nan 8.150 nan 0.000 0.446 39 A N -0.168 122.575 122.820 -0.129 0.000 2.070 39 A HA 0.196 4.375 4.320 -0.236 0.000 0.220 39 A C 2.310 179.815 177.584 -0.132 0.000 1.159 39 A CA 1.647 53.615 52.037 -0.115 0.000 0.656 39 A CB -0.752 18.198 19.000 -0.084 0.000 0.800 39 A HN 1.048 nan 8.150 nan 0.000 0.453 40 A N -0.954 121.764 122.820 -0.169 0.000 2.125 40 A HA 0.045 4.224 4.320 -0.236 0.000 0.219 40 A C 1.964 179.485 177.584 -0.104 0.000 1.156 40 A CA 1.617 53.571 52.037 -0.139 0.000 0.671 40 A CB -0.343 18.566 19.000 -0.151 0.000 0.794 40 A HN 0.370 nan 8.150 nan 0.000 0.459 41 S N -0.569 115.071 115.700 -0.100 0.000 2.568 41 S HA 0.341 4.670 4.470 -0.236 0.000 0.232 41 S C 0.329 174.869 174.600 -0.100 0.000 0.975 41 S CA -0.492 57.655 58.200 -0.087 0.000 0.949 41 S CB -0.260 62.896 63.200 -0.074 0.000 0.829 41 S HN 0.460 nan 8.310 nan 0.000 0.479 42 L N 2.762 123.918 121.223 -0.113 0.000 2.506 42 L HA 0.134 4.333 4.340 -0.236 0.000 0.281 42 L C -2.163 174.591 176.870 -0.192 0.000 1.228 42 L CA -1.537 53.215 54.840 -0.146 0.000 0.850 42 L CB -0.161 41.816 42.059 -0.137 0.000 1.110 42 L HN -0.020 nan 8.230 nan 0.000 0.496 43 P HA -0.065 nan 4.420 nan 0.000 0.264 43 P C 0.704 177.822 177.300 -0.304 0.000 1.183 43 P CA 0.332 63.208 63.100 -0.373 0.000 0.763 43 P CB 0.701 31.899 31.700 -0.835 0.000 0.807 44 G N 2.971 111.664 108.800 -0.179 0.000 2.469 44 G HA2 -0.329 3.490 3.960 -0.236 0.000 0.219 44 G HA3 -0.329 3.490 3.960 -0.236 0.000 0.219 44 G C 1.444 176.286 174.900 -0.097 0.000 1.150 44 G CA 0.937 45.971 45.100 -0.109 0.000 0.763 44 G HN 0.575 nan 8.290 nan 0.000 0.561 45 A N -0.120 122.648 122.820 -0.087 0.000 2.014 45 A HA 0.218 4.396 4.320 -0.236 0.000 0.218 45 A C 2.299 179.859 177.584 -0.040 0.000 1.163 45 A CA 1.478 53.506 52.037 -0.014 0.000 0.652 45 A CB -0.271 18.784 19.000 0.092 0.000 0.808 45 A HN 0.411 nan 8.150 nan 0.000 0.449 46 L N -0.214 120.912 121.223 -0.161 0.000 2.056 46 L HA 0.027 4.225 4.340 -0.236 0.000 0.207 46 L C 2.644 179.453 176.870 -0.101 0.000 1.078 46 L CA 2.036 56.795 54.840 -0.135 0.000 0.749 46 L CB -0.867 41.022 42.059 -0.283 0.000 0.901 46 L HN 0.317 nan 8.230 nan 0.000 0.433 47 A N -1.519 121.230 122.820 -0.119 0.000 1.908 47 A HA -0.230 3.949 4.320 -0.236 0.000 0.218 47 A C 2.280 179.839 177.584 -0.043 0.000 1.181 47 A CA 2.422 54.412 52.037 -0.077 0.000 0.627 47 A CB -1.245 17.704 19.000 -0.085 0.000 0.818 47 A HN 0.506 nan 8.150 nan 0.000 0.445 48 T N 0.110 114.642 114.554 -0.036 0.000 2.708 48 T HA -0.007 4.202 4.350 -0.236 0.000 0.266 48 T C 2.243 176.945 174.700 0.003 0.000 1.037 48 T CA 1.616 63.710 62.100 -0.011 0.000 1.146 48 T CB -0.463 68.400 68.868 -0.008 0.000 0.865 48 T HN 0.613 nan 8.240 nan 0.000 0.435 49 A N 1.102 123.921 122.820 -0.001 0.000 1.902 49 A HA -0.010 4.169 4.320 -0.236 0.000 0.217 49 A C 2.300 179.899 177.584 0.024 0.000 1.181 49 A CA 1.255 53.298 52.037 0.009 0.000 0.623 49 A CB -0.837 18.158 19.000 -0.009 0.000 0.818 49 A HN 0.475 nan 8.150 nan 0.000 0.443 50 L N -0.652 120.570 121.223 -0.002 0.000 2.027 50 L HA -0.178 4.021 4.340 -0.236 0.000 0.206 50 L C 2.119 179.016 176.870 0.045 0.000 1.074 50 L CA 1.488 56.331 54.840 0.004 0.000 0.745 50 L CB -0.631 41.408 42.059 -0.034 0.000 0.898 50 L HN 0.285 nan 8.230 nan 0.000 0.433 51 D N -0.778 119.639 120.400 0.028 0.000 2.144 51 D HA -0.138 4.361 4.640 -0.236 0.000 0.200 51 D C 2.193 178.522 176.300 0.049 0.000 0.978 51 D CA 1.428 55.448 54.000 0.034 0.000 0.833 51 D CB -0.203 40.608 40.800 0.019 0.000 0.961 51 D HN 0.212 nan 8.370 nan 0.000 0.470 52 T N 0.273 114.862 114.554 0.057 0.000 2.708 52 T HA -0.135 4.074 4.350 -0.236 0.000 0.266 52 T C 1.732 176.484 174.700 0.088 0.000 1.037 52 T CA 0.634 62.771 62.100 0.061 0.000 1.146 52 T CB -0.463 68.441 68.868 0.059 0.000 0.865 52 T HN 0.146 nan 8.240 nan 0.000 0.435 53 F N 1.922 121.855 119.950 -0.027 0.000 2.171 53 F HA -0.075 4.304 4.527 -0.247 0.000 0.300 53 F C 2.266 178.072 175.800 0.011 0.000 1.090 53 F CA 1.266 59.249 58.000 -0.027 0.000 1.293 53 F CB -0.296 38.656 39.000 -0.080 0.000 1.013 53 F HN 0.159 nan 8.300 nan 0.000 0.486 54 N N -0.112 118.617 118.700 0.048 0.000 2.069 54 N HA -0.220 4.379 4.740 -0.236 0.000 0.191 54 N C 1.968 177.504 175.510 0.042 0.000 1.031 54 N CA 1.039 54.120 53.050 0.051 0.000 0.852 54 N CB -0.227 38.306 38.487 0.077 0.000 1.018 54 N HN 0.374 nan 8.380 nan 0.000 0.423 55 A N 0.535 123.369 122.820 0.022 0.000 1.897 55 A HA -0.066 4.112 4.320 -0.236 0.000 0.215 55 A C 1.694 179.274 177.584 -0.007 0.000 1.181 55 A CA 1.216 53.266 52.037 0.022 0.000 0.620 55 A CB -0.144 18.870 19.000 0.023 0.000 0.821 55 A HN 0.445 nan 8.150 nan 0.000 0.443 56 E N -1.567 118.604 120.200 -0.049 0.000 2.465 56 E HA 0.356 4.565 4.350 -0.236 0.000 0.209 56 E C 1.127 177.648 176.600 -0.132 0.000 0.951 56 E CA 0.097 56.460 56.400 -0.062 0.000 0.997 56 E CB 0.286 29.968 29.700 -0.030 0.000 1.025 56 E HN 0.640 nan 8.360 nan 0.000 0.500 57 G N 2.018 110.634 108.800 -0.308 0.000 2.601 57 G HA2 -0.293 3.526 3.960 -0.236 0.000 0.261 57 G HA3 -0.293 3.526 3.960 -0.236 0.000 0.261 57 G C 0.049 174.838 174.900 -0.186 0.000 1.289 57 G CA 0.100 44.887 45.100 -0.521 0.000 0.920 57 G HN 0.532 nan 8.290 nan 0.000 0.571 58 S N -2.222 113.466 115.700 -0.019 0.000 2.671 58 S HA 0.707 5.036 4.470 -0.236 0.000 0.277 58 S C 0.572 175.208 174.600 0.060 0.000 1.165 58 S CA 0.405 58.664 58.200 0.097 0.000 0.822 58 S CB 2.027 65.361 63.200 0.223 0.000 1.150 58 S HN 0.707 nan 8.310 nan 0.000 0.479 59 E N 1.348 121.573 120.200 0.041 0.000 2.110 59 E HA -0.108 4.101 4.350 -0.236 0.000 0.193 59 E C 1.047 177.681 176.600 0.056 0.000 0.988 59 E CA 1.887 58.305 56.400 0.029 0.000 0.804 59 E CB -0.446 29.264 29.700 0.017 0.000 0.745 59 E HN 0.879 nan 8.360 nan 0.000 0.458 60 D N -1.094 119.349 120.400 0.072 0.000 2.339 60 D HA 0.079 4.578 4.640 -0.236 0.000 0.217 60 D C 1.196 177.644 176.300 0.247 0.000 1.050 60 D CA 0.673 54.749 54.000 0.127 0.000 0.856 60 D CB -0.103 40.754 40.800 0.096 0.000 0.922 60 D HN 0.144 nan 8.370 nan 0.000 0.518 61 G N 0.898 109.839 108.800 0.235 0.000 2.168 61 G HA2 -0.275 3.544 3.960 -0.236 0.000 0.257 61 G HA3 -0.275 3.544 3.960 -0.236 0.000 0.257 61 G C 0.112 175.311 174.900 0.497 0.000 0.997 61 G CA 0.748 46.042 45.100 0.323 0.000 0.708 61 G HN 0.914 nan 8.290 nan 0.000 0.520 62 H N -2.958 116.286 119.070 0.289 0.000 3.037 62 H HA 0.710 5.127 4.556 -0.233 0.000 0.355 62 H C -1.874 173.229 175.328 -0.374 0.000 1.263 62 H CA -1.441 54.626 56.048 0.032 0.000 1.129 62 H CB 1.542 31.306 29.762 0.002 0.000 1.861 62 H HN 0.539 nan 8.280 nan 0.000 0.546 63 L N 2.327 123.123 121.223 -0.711 0.000 2.372 63 L HA 0.387 4.585 4.340 -0.236 0.000 0.274 63 L C -1.650 175.037 176.870 -0.304 0.000 0.988 63 L CA -0.758 53.659 54.840 -0.705 0.000 0.833 63 L CB 1.365 42.748 42.059 -1.126 0.000 1.236 63 L HN 0.582 nan 8.230 nan 0.000 0.410 64 L N 6.103 127.238 121.223 -0.147 0.000 2.280 64 L HA 0.563 4.761 4.340 -0.236 0.000 0.287 64 L C -1.274 175.559 176.870 -0.061 0.000 1.023 64 L CA -0.128 54.687 54.840 -0.043 0.000 0.819 64 L CB 1.055 43.147 42.059 0.055 0.000 1.212 64 L HN 0.548 nan 8.230 nan 0.000 0.420 65 L N 6.133 127.323 121.223 -0.055 0.000 2.264 65 L HA 0.569 4.768 4.340 -0.236 0.000 0.289 65 L C 0.109 176.971 176.870 -0.013 0.000 1.044 65 L CA -0.560 54.261 54.840 -0.031 0.000 0.807 65 L CB 0.636 42.679 42.059 -0.028 0.000 1.192 65 L HN 0.552 nan 8.230 nan 0.000 0.425 66 R N 2.101 122.596 120.500 -0.007 0.000 2.711 66 R HA 0.491 4.690 4.340 -0.236 0.000 0.284 66 R C 0.599 176.892 176.300 -0.012 0.000 0.968 66 R CA -0.289 55.806 56.100 -0.008 0.000 0.924 66 R CB 1.829 32.124 30.300 -0.009 0.000 1.162 66 R HN 0.847 nan 8.270 nan 0.000 0.465 67 G N 1.471 110.263 108.800 -0.013 0.000 2.160 67 G HA2 -0.253 3.565 3.960 -0.236 0.000 0.244 67 G HA3 -0.253 3.565 3.960 -0.236 0.000 0.244 67 G C 0.085 174.980 174.900 -0.008 0.000 1.022 67 G CA -0.009 45.079 45.100 -0.019 0.000 0.741 67 G HN 0.393 nan 8.290 nan 0.000 0.508 68 L N 1.121 122.345 121.223 0.002 0.000 2.473 68 L HA 0.349 4.548 4.340 -0.236 0.000 0.268 68 L C -1.148 175.722 176.870 -0.000 0.000 1.215 68 L CA -1.794 53.053 54.840 0.012 0.000 0.823 68 L CB 0.199 42.265 42.059 0.012 0.000 1.099 68 L HN 0.003 nan 8.230 nan 0.000 0.483 69 P HA 0.069 nan 4.420 nan 0.000 0.271 69 P C -0.804 176.485 177.300 -0.018 0.000 1.226 69 P CA 0.132 63.228 63.100 -0.006 0.000 0.765 69 P CB 1.418 33.118 31.700 -0.000 0.000 0.835 70 V N 3.236 123.135 119.914 -0.024 0.000 2.876 70 V HA 0.277 4.255 4.120 -0.236 0.000 0.312 70 V C -0.286 175.788 176.094 -0.033 0.000 1.085 70 V CA -0.975 61.303 62.300 -0.037 0.000 0.945 70 V CB 2.096 33.895 31.823 -0.039 0.000 1.017 70 V HN 0.389 nan 8.190 nan 0.000 0.428 71 E N 3.337 123.513 120.200 -0.041 0.000 2.437 71 E HA 0.419 4.627 4.350 -0.236 0.000 0.263 71 E C 0.457 177.046 176.600 -0.018 0.000 1.030 71 E CA 0.694 57.077 56.400 -0.028 0.000 0.934 71 E CB 0.489 30.171 29.700 -0.030 0.000 0.943 71 E HN 1.001 nan 8.360 nan 0.000 0.444 72 A N 2.138 124.953 122.820 -0.008 0.000 2.520 72 A HA -0.060 4.118 4.320 -0.236 0.000 0.235 72 A C 1.011 178.599 177.584 0.007 0.000 1.065 72 A CA 0.264 52.300 52.037 -0.002 0.000 0.764 72 A CB 0.105 19.106 19.000 0.002 0.000 1.002 72 A HN 0.850 nan 8.150 nan 0.000 0.502 73 D N 1.618 122.024 120.400 0.010 0.000 2.158 73 D HA -0.130 4.369 4.640 -0.236 0.000 0.197 73 D C 1.838 178.162 176.300 0.040 0.000 0.995 73 D CA 2.167 56.182 54.000 0.025 0.000 0.846 73 D CB -0.014 40.797 40.800 0.019 0.000 0.941 73 D HN 0.625 nan 8.370 nan 0.000 0.456 74 A N -0.300 122.539 122.820 0.031 0.000 2.168 74 A HA -0.065 4.114 4.320 -0.236 0.000 0.215 74 A C 1.355 178.961 177.584 0.038 0.000 1.152 74 A CA 1.139 53.197 52.037 0.035 0.000 0.716 74 A CB -0.015 19.001 19.000 0.026 0.000 0.794 74 A HN 0.158 nan 8.150 nan 0.000 0.465 75 D N -0.674 119.745 120.400 0.033 0.000 2.349 75 D HA 0.233 4.731 4.640 -0.236 0.000 0.214 75 D C 0.230 176.555 176.300 0.043 0.000 1.063 75 D CA 0.107 54.125 54.000 0.030 0.000 0.847 75 D CB 0.194 41.004 40.800 0.015 0.000 0.933 75 D HN 0.359 nan 8.370 nan 0.000 0.513 76 L N 1.234 122.497 121.223 0.067 0.000 2.399 76 L HA 0.327 4.525 4.340 -0.236 0.000 0.266 76 L C -1.770 175.207 176.870 0.179 0.000 1.114 76 L CA -1.739 53.171 54.840 0.118 0.000 0.804 76 L CB 0.423 42.571 42.059 0.149 0.000 1.146 76 L HN -0.245 nan 8.230 nan 0.000 0.451 77 P HA 0.048 nan 4.420 nan 0.000 0.271 77 P C -0.616 176.809 177.300 0.208 0.000 1.244 77 P CA -0.403 62.832 63.100 0.224 0.000 0.793 77 P CB 0.189 32.057 31.700 0.281 0.000 0.984 78 T N 1.107 115.699 114.554 0.063 0.000 2.933 78 T HA 0.040 4.249 4.350 -0.236 0.000 0.306 78 T C 0.275 174.842 174.700 -0.221 0.000 1.045 78 T CA 0.317 62.401 62.100 -0.026 0.000 1.143 78 T CB -0.575 68.260 68.868 -0.055 0.000 1.003 78 T HN 0.322 nan 8.240 nan 0.000 0.540 79 T N 6.582 120.985 114.554 -0.252 0.000 2.908 79 T HA 0.121 4.330 4.350 -0.236 0.000 0.301 79 T C -1.906 172.352 174.700 -0.735 0.000 1.019 79 T CA -0.756 60.953 62.100 -0.652 0.000 1.152 79 T CB 0.107 68.816 68.868 -0.265 0.000 0.966 79 T HN 0.378 nan 8.240 nan 0.000 0.540 80 P HA 0.086 nan 4.420 nan 0.000 0.268 80 P C 0.409 177.116 177.300 -0.988 0.000 1.208 80 P CA -0.150 62.420 63.100 -0.883 0.000 0.777 80 P CB 0.504 31.657 31.700 -0.910 0.000 0.875 81 S N -0.593 114.694 115.700 -0.690 0.000 2.540 81 S HA 0.279 4.607 4.470 -0.236 0.000 0.222 81 S C 0.322 174.737 174.600 -0.308 0.000 1.008 81 S CA 0.238 58.175 58.200 -0.438 0.000 0.939 81 S CB -0.269 62.812 63.200 -0.197 0.000 0.865 81 S HN 0.543 nan 8.310 nan 0.000 0.499 82 S N -0.250 115.240 115.700 -0.350 0.000 2.615 82 S HA 0.687 5.016 4.470 -0.236 0.000 0.269 82 S C -0.987 173.646 174.600 0.055 0.000 1.161 82 S CA -0.449 57.737 58.200 -0.024 0.000 0.817 82 S CB 1.405 64.580 63.200 -0.043 0.000 1.131 82 S HN 0.249 nan 8.310 nan 0.000 0.467 83 T N 1.803 116.428 114.554 0.118 0.000 2.912 83 T HA 0.761 4.970 4.350 -0.236 0.000 0.299 83 T C -2.857 171.874 174.700 0.051 0.000 1.052 83 T CA -1.173 60.994 62.100 0.112 0.000 0.996 83 T CB 1.075 70.031 68.868 0.146 0.000 1.070 83 T HN 0.764 nan 8.240 nan 0.000 0.465 84 P HA 0.579 nan 4.420 nan 0.000 0.276 84 P C -0.742 176.596 177.300 0.063 0.000 1.261 84 P CA -0.607 62.532 63.100 0.066 0.000 0.800 84 P CB 0.441 32.175 31.700 0.056 0.000 1.066 85 A N 1.676 124.550 122.820 0.091 0.000 2.386 85 A HA 0.463 4.641 4.320 -0.236 0.000 0.248 85 A C -2.011 175.596 177.584 0.038 0.000 1.082 85 A CA -1.076 51.004 52.037 0.070 0.000 0.789 85 A CB -1.423 17.646 19.000 0.115 0.000 1.025 85 A HN 0.434 nan 8.150 nan 0.000 0.490 86 P HA 0.077 nan 4.420 nan 0.000 0.268 86 P C 0.565 177.862 177.300 -0.005 0.000 1.204 86 P CA -0.014 63.089 63.100 0.004 0.000 0.768 86 P CB 0.593 32.291 31.700 -0.003 0.000 0.842 87 E N 2.542 122.737 120.200 -0.009 0.000 2.204 87 E HA -0.212 3.996 4.350 -0.236 0.000 0.195 87 E C 0.775 177.349 176.600 -0.042 0.000 0.990 87 E CA 1.103 57.488 56.400 -0.025 0.000 0.821 87 E CB 0.030 29.720 29.700 -0.016 0.000 0.750 87 E HN 0.526 nan 8.360 nan 0.000 0.477 88 D N 0.094 120.476 120.400 -0.030 0.000 2.349 88 D HA -0.106 4.392 4.640 -0.236 0.000 0.224 88 D C 0.590 176.867 176.300 -0.038 0.000 1.029 88 D CA -0.080 53.901 54.000 -0.032 0.000 0.879 88 D CB -0.274 40.515 40.800 -0.019 0.000 0.906 88 D HN -0.002 nan 8.370 nan 0.000 0.528 89 R N 1.285 121.761 120.500 -0.040 0.000 2.522 89 R HA 0.095 4.294 4.340 -0.236 0.000 0.284 89 R C -0.238 176.023 176.300 -0.065 0.000 1.032 89 R CA -0.094 55.987 56.100 -0.031 0.000 1.049 89 R CB 0.560 30.859 30.300 -0.002 0.000 0.956 89 R HN -0.111 nan 8.270 nan 0.000 0.422 90 S N 3.851 119.525 115.700 -0.044 0.000 2.572 90 S HA 0.025 4.353 4.470 -0.236 0.000 0.279 90 S C -0.158 174.383 174.600 -0.097 0.000 1.341 90 S CA -0.685 57.477 58.200 -0.063 0.000 1.043 90 S CB 0.693 63.874 63.200 -0.032 0.000 0.887 90 S HN 0.488 nan 8.310 nan 0.000 0.516 91 L N 3.199 124.344 121.223 -0.130 0.000 2.578 91 L HA 0.118 4.317 4.340 -0.236 0.000 0.279 91 L C -0.726 176.066 176.870 -0.131 0.000 1.227 91 L CA 0.880 55.618 54.840 -0.169 0.000 0.900 91 L CB -0.329 41.666 42.059 -0.106 0.000 1.144 91 L HN 0.504 nan 8.230 nan 0.000 0.496 92 L N 5.042 126.150 121.223 -0.191 0.000 2.334 92 L HA 0.350 4.548 4.340 -0.236 0.000 0.275 92 L C 1.483 178.243 176.870 -0.182 0.000 1.036 92 L CA -0.536 54.185 54.840 -0.198 0.000 0.807 92 L CB 1.409 43.282 42.059 -0.310 0.000 1.231 92 L HN 0.688 nan 8.230 nan 0.000 0.438 93 T N 0.997 115.472 114.554 -0.131 0.000 2.788 93 T HA -0.121 4.087 4.350 -0.236 0.000 0.268 93 T C 1.815 176.460 174.700 -0.092 0.000 1.044 93 T CA 1.332 63.383 62.100 -0.082 0.000 1.139 93 T CB -0.075 68.759 68.868 -0.057 0.000 0.867 93 T HN 0.432 nan 8.240 nan 0.000 0.454 94 M N 1.139 120.648 119.600 -0.152 0.000 2.296 94 M HA 0.030 4.369 4.480 -0.236 0.000 0.265 94 M C 2.052 178.281 176.300 -0.120 0.000 1.064 94 M CA 1.084 56.313 55.300 -0.117 0.000 1.109 94 M CB -1.015 31.535 32.600 -0.083 0.000 1.396 94 M HN 0.396 nan 8.290 nan 0.000 0.430 95 E N 0.459 120.508 120.200 -0.252 0.000 2.072 95 E HA -0.113 4.095 4.350 -0.236 0.000 0.191 95 E C 2.147 178.829 176.600 0.136 0.000 0.985 95 E CA 1.257 57.609 56.400 -0.080 0.000 0.801 95 E CB -0.133 29.328 29.700 -0.398 0.000 0.750 95 E HN 0.500 nan 8.360 nan 0.000 0.452 96 A N 1.406 124.271 122.820 0.075 0.000 1.908 96 A HA -0.218 3.960 4.320 -0.236 0.000 0.218 96 A C 2.164 179.809 177.584 0.100 0.000 1.181 96 A CA 1.440 53.561 52.037 0.141 0.000 0.627 96 A CB -0.357 18.683 19.000 0.068 0.000 0.818 96 A HN 0.121 nan 8.150 nan 0.000 0.445 97 M N -0.466 119.171 119.600 0.061 0.000 2.117 97 M HA -0.076 4.263 4.480 -0.236 0.000 0.262 97 M C 2.158 178.510 176.300 0.087 0.000 1.065 97 M CA 1.277 56.607 55.300 0.049 0.000 1.114 97 M CB -1.467 31.147 32.600 0.023 0.000 1.361 97 M HN 0.393 nan 8.290 nan 0.000 0.408 98 L N -0.645 120.665 121.223 0.145 0.000 2.131 98 L HA -0.121 4.078 4.340 -0.236 0.000 0.210 98 L C 2.620 179.684 176.870 0.323 0.000 1.092 98 L CA 1.069 56.023 54.840 0.191 0.000 0.759 98 L CB -1.196 40.988 42.059 0.208 0.000 0.903 98 L HN 0.384 nan 8.230 nan 0.000 0.435 99 G N 0.292 109.295 108.800 0.338 0.000 2.433 99 G HA2 -0.201 3.618 3.960 -0.236 0.000 0.216 99 G HA3 -0.201 3.618 3.960 -0.236 0.000 0.216 99 G C 1.582 176.562 174.900 0.134 0.000 1.186 99 G CA 0.572 45.805 45.100 0.221 0.000 0.779 99 G HN 0.201 nan 8.290 nan 0.000 0.543 100 L N 0.089 121.345 121.223 0.056 0.000 1.994 100 L HA -0.084 4.115 4.340 -0.236 0.000 0.208 100 L C 3.028 179.921 176.870 0.038 0.000 1.071 100 L CA 0.678 55.527 54.840 0.015 0.000 0.745 100 L CB -0.696 41.353 42.059 -0.017 0.000 0.892 100 L HN 0.086 nan 8.230 nan 0.000 0.431 101 V N 0.216 120.152 119.914 0.035 0.000 2.358 101 V HA -0.186 3.793 4.120 -0.236 0.000 0.246 101 V C 2.611 178.708 176.094 0.004 0.000 1.047 101 V CA 1.932 64.233 62.300 0.001 0.000 1.035 101 V CB -1.289 30.522 31.823 -0.020 0.000 0.658 101 V HN 0.583 nan 8.190 nan 0.000 0.452 102 G N -0.033 108.794 108.800 0.046 0.000 2.421 102 G HA2 -0.219 3.599 3.960 -0.236 0.000 0.216 102 G HA3 -0.219 3.599 3.960 -0.236 0.000 0.216 102 G C 1.679 176.608 174.900 0.049 0.000 1.171 102 G CA 0.387 45.450 45.100 -0.061 0.000 0.775 102 G HN 0.319 nan 8.290 nan 0.000 0.543 103 R N 0.019 120.662 120.500 0.238 0.000 2.189 103 R HA 0.087 4.286 4.340 -0.236 0.000 0.218 103 R C 2.419 178.834 176.300 0.192 0.000 1.074 103 R CA 0.599 56.845 56.100 0.244 0.000 0.991 103 R CB -0.458 30.015 30.300 0.287 0.000 0.883 103 R HN 0.280 nan 8.270 nan 0.000 0.457 104 R N 0.945 121.504 120.500 0.097 0.000 2.096 104 R HA -0.013 4.186 4.340 -0.236 0.000 0.235 104 R C 1.997 178.332 176.300 0.057 0.000 1.127 104 R CA 1.266 57.399 56.100 0.055 0.000 0.968 104 R CB -0.361 29.939 30.300 0.001 0.000 0.861 104 R HN 0.196 nan 8.270 nan 0.000 0.440 105 L N -2.150 119.094 121.223 0.034 0.000 2.168 105 L HA 0.313 4.512 4.340 -0.236 0.000 0.203 105 L C 1.356 178.283 176.870 0.096 0.000 1.078 105 L CA 0.556 55.418 54.840 0.038 0.000 0.780 105 L CB -0.114 41.910 42.059 -0.059 0.000 0.939 105 L HN 0.438 nan 8.230 nan 0.000 0.451 106 G N -0.733 108.113 108.800 0.077 0.000 2.441 106 G HA2 0.283 4.102 3.960 -0.236 0.000 0.225 106 G HA3 0.283 4.102 3.960 -0.236 0.000 0.225 106 G C -1.794 173.139 174.900 0.055 0.000 1.200 106 G CA -0.824 44.318 45.100 0.071 0.000 0.947 106 G HN -0.108 nan 8.290 nan 0.000 0.484 107 L N 1.959 123.209 121.223 0.046 0.000 2.280 107 L HA 0.431 4.630 4.340 -0.236 0.000 0.287 107 L C 0.027 176.939 176.870 0.070 0.000 1.023 107 L CA -0.969 53.924 54.840 0.089 0.000 0.819 107 L CB 1.312 43.413 42.059 0.070 0.000 1.212 107 L HN 0.499 nan 8.230 nan 0.000 0.420 108 H N 2.480 121.573 119.070 0.039 0.000 3.034 108 H HA 0.104 4.521 4.556 -0.232 0.000 0.324 108 H C -0.477 174.862 175.328 0.020 0.000 1.015 108 H CA 0.347 56.405 56.048 0.016 0.000 1.429 108 H CB 0.711 30.463 29.762 -0.016 0.000 1.429 108 H HN 0.505 nan 8.280 nan 0.000 0.585 109 T N 2.697 117.325 114.554 0.124 0.000 2.928 109 T HA 0.340 4.548 4.350 -0.236 0.000 0.296 109 T C 0.543 175.269 174.700 0.044 0.000 1.000 109 T CA -0.809 61.303 62.100 0.020 0.000 0.989 109 T CB 1.818 70.652 68.868 -0.057 0.000 1.005 109 T HN 0.749 nan 8.240 nan 0.000 0.442 110 G N 1.152 109.931 108.800 -0.036 0.000 2.462 110 G HA2 0.625 4.443 3.960 -0.236 0.000 0.319 110 G HA3 0.625 4.443 3.960 -0.236 0.000 0.319 110 G C -1.597 173.184 174.900 -0.198 0.000 1.171 110 G CA -0.508 44.647 45.100 0.091 0.000 0.920 110 G HN 0.640 nan 8.290 nan 0.000 0.499 111 Y N 0.049 120.531 120.300 0.302 0.000 2.326 111 Y HA 0.349 4.769 4.550 -0.216 0.000 0.331 111 Y C 1.335 177.417 175.900 0.304 0.000 0.962 111 Y CA -0.913 57.391 58.100 0.340 0.000 1.167 111 Y CB 2.263 40.994 38.460 0.453 0.000 1.148 111 Y HN 0.606 nan 8.280 nan 0.000 0.463 112 R N 1.597 122.304 120.500 0.346 0.000 2.103 112 R HA -0.190 4.008 4.340 -0.236 0.000 0.242 112 R C 0.868 177.274 176.300 0.177 0.000 1.142 112 R CA 2.070 58.306 56.100 0.227 0.000 0.960 112 R CB 0.062 30.486 30.300 0.207 0.000 0.858 112 R HN 0.754 nan 8.270 nan 0.000 0.439 113 E N -0.700 119.611 120.200 0.186 0.000 2.435 113 E HA 0.062 4.271 4.350 -0.236 0.000 0.195 113 E C -0.376 176.104 176.600 -0.199 0.000 1.029 113 E CA 0.207 56.592 56.400 -0.025 0.000 0.865 113 E CB 0.051 29.705 29.700 -0.077 0.000 0.833 113 E HN 0.130 nan 8.360 nan 0.000 0.510 114 L N 0.791 121.960 121.223 -0.091 0.000 2.296 114 L HA 0.374 4.572 4.340 -0.236 0.000 0.286 114 L C -0.412 176.433 176.870 -0.042 0.000 1.023 114 L CA -0.502 54.263 54.840 -0.125 0.000 0.812 114 L CB 0.873 42.959 42.059 0.046 0.000 1.223 114 L HN -0.075 nan 8.230 nan 0.000 0.421 115 R N 3.375 123.790 120.500 -0.141 0.000 3.333 115 R HA -0.199 4.000 4.340 -0.236 0.000 0.256 115 R C 0.498 176.772 176.300 -0.042 0.000 1.010 115 R CA 0.879 56.874 56.100 -0.175 0.000 0.680 115 R CB -2.654 27.328 30.300 -0.530 0.000 1.102 115 R HN 0.877 nan 8.270 nan 0.000 0.440 116 S N -2.775 112.915 115.700 -0.017 0.000 3.476 116 S HA -0.226 4.103 4.470 -0.236 0.000 0.309 116 S C 1.044 175.682 174.600 0.064 0.000 1.222 116 S CA 1.918 60.130 58.200 0.020 0.000 0.922 116 S CB -1.383 61.830 63.200 0.022 0.000 1.023 116 S HN 1.609 nan 8.310 nan 0.000 0.591 117 G N 0.415 109.276 108.800 0.100 0.000 2.179 117 G HA2 -0.295 3.524 3.960 -0.236 0.000 0.257 117 G HA3 -0.295 3.524 3.960 -0.236 0.000 0.257 117 G C 0.185 175.187 174.900 0.170 0.000 1.010 117 G CA 1.074 46.263 45.100 0.147 0.000 0.736 117 G HN 1.690 nan 8.290 nan 0.000 0.513 118 T N -3.655 111.029 114.554 0.217 0.000 2.847 118 T HA 0.683 4.892 4.350 -0.236 0.000 0.279 118 T C 1.341 176.257 174.700 0.360 0.000 0.984 118 T CA 0.022 62.272 62.100 0.251 0.000 0.988 118 T CB 2.243 71.261 68.868 0.249 0.000 1.040 118 T HN 0.432 nan 8.240 nan 0.000 0.528 119 V N -0.686 119.364 119.914 0.227 0.000 2.690 119 V HA 0.200 4.179 4.120 -0.236 0.000 0.240 119 V C 0.135 176.144 176.094 -0.141 0.000 1.078 119 V CA 0.346 62.689 62.300 0.071 0.000 1.102 119 V CB -0.540 31.331 31.823 0.079 0.000 0.800 119 V HN 0.828 nan 8.190 nan 0.000 0.479 120 Y N 0.974 121.272 120.300 -0.003 0.000 2.365 120 Y HA 0.394 4.805 4.550 -0.230 0.000 0.340 120 Y C 0.334 176.350 175.900 0.192 0.000 1.016 120 Y CA -0.045 58.062 58.100 0.010 0.000 1.196 120 Y CB 0.274 38.759 38.460 0.042 0.000 1.167 120 Y HN 0.328 nan 8.280 nan 0.000 0.509 121 H N 2.480 121.667 119.070 0.196 0.000 2.511 121 H HA 0.212 4.623 4.556 -0.241 0.000 0.328 121 H C -0.914 174.573 175.328 0.266 0.000 1.044 121 H CA -1.346 54.816 56.048 0.190 0.000 1.212 121 H CB 1.096 30.910 29.762 0.087 0.000 1.428 121 H HN 0.587 nan 8.280 nan 0.000 0.483 122 D N 3.079 123.757 120.400 0.464 0.000 2.350 122 D HA 0.079 4.577 4.640 -0.236 0.000 0.249 122 D C -0.203 176.321 176.300 0.373 0.000 1.119 122 D CA 0.004 54.305 54.000 0.503 0.000 0.886 122 D CB 2.161 43.287 40.800 0.544 0.000 1.195 122 D HN 0.158 nan 8.370 nan 0.000 0.437 123 V N 4.133 124.234 119.914 0.312 0.000 2.326 123 V HA 0.298 4.277 4.120 -0.236 0.000 0.281 123 V C -0.721 175.487 176.094 0.189 0.000 1.015 123 V CA -0.671 61.704 62.300 0.126 0.000 0.823 123 V CB -0.010 31.885 31.823 0.120 0.000 1.009 123 V HN 0.418 nan 8.190 nan 0.000 0.436 124 Y N 4.530 124.908 120.300 0.130 0.000 2.562 124 Y HA 0.884 5.297 4.550 -0.229 0.000 0.345 124 Y C -2.996 173.015 175.900 0.184 0.000 1.045 124 Y CA -3.400 54.772 58.100 0.120 0.000 1.028 124 Y CB 1.697 40.139 38.460 -0.030 0.000 1.297 124 Y HN 0.373 nan 8.280 nan 0.000 0.463 125 P HA 0.255 nan 4.420 nan 0.000 0.278 125 P C -0.776 176.825 177.300 0.500 0.000 1.238 125 P CA -0.142 63.142 63.100 0.308 0.000 0.794 125 P CB 1.977 33.803 31.700 0.209 0.000 0.955 126 S N 2.212 118.136 115.700 0.373 0.000 2.541 126 S HA 0.623 4.952 4.470 -0.236 0.000 0.280 126 S C -2.782 171.912 174.600 0.158 0.000 1.112 126 S CA -1.856 56.526 58.200 0.304 0.000 0.925 126 S CB 0.742 64.053 63.200 0.184 0.000 1.067 126 S HN 0.186 nan 8.310 nan 0.000 0.479 127 P HA 0.307 nan 4.420 nan 0.000 0.268 127 P C 0.573 177.830 177.300 -0.071 0.000 1.205 127 P CA 0.784 63.757 63.100 -0.211 0.000 0.771 127 P CB 0.413 31.826 31.700 -0.479 0.000 0.858 128 G N 1.381 110.167 108.800 -0.024 0.000 2.160 128 G HA2 -0.139 3.680 3.960 -0.236 0.000 0.251 128 G HA3 -0.139 3.680 3.960 -0.236 0.000 0.251 128 G C 0.447 175.358 174.900 0.018 0.000 1.008 128 G CA -0.100 44.993 45.100 -0.011 0.000 0.724 128 G HN 0.836 nan 8.290 nan 0.000 0.514 129 A N 0.341 123.181 122.820 0.035 0.000 2.531 129 A HA 0.459 4.637 4.320 -0.236 0.000 0.236 129 A C 0.806 178.431 177.584 0.068 0.000 1.062 129 A CA 0.287 52.353 52.037 0.048 0.000 0.760 129 A CB 0.120 19.145 19.000 0.042 0.000 0.995 129 A HN 0.823 nan 8.150 nan 0.000 0.501 130 H N 1.502 120.564 119.070 -0.012 0.000 2.790 130 H HA 0.011 4.422 4.556 -0.242 0.000 0.358 130 H C 1.393 176.711 175.328 -0.016 0.000 1.103 130 H CA 1.045 57.091 56.048 -0.004 0.000 1.426 130 H CB 0.540 30.268 29.762 -0.057 0.000 1.424 130 H HN 0.977 nan 8.280 nan 0.000 0.599 131 H N 2.647 121.405 119.070 -0.521 0.000 2.489 131 H HA -0.025 4.391 4.556 -0.233 0.000 0.293 131 H C 1.381 176.634 175.328 -0.125 0.000 1.066 131 H CA 1.262 57.151 56.048 -0.265 0.000 1.305 131 H CB 0.024 29.626 29.762 -0.267 0.000 1.386 131 H HN 0.454 nan 8.280 nan 0.000 0.551 132 L N 0.136 121.082 121.223 -0.462 0.000 2.592 132 L HA 0.156 4.355 4.340 -0.236 0.000 0.227 132 L C 0.896 177.720 176.870 -0.077 0.000 1.127 132 L CA -0.299 54.408 54.840 -0.223 0.000 0.884 132 L CB 0.223 42.154 42.059 -0.213 0.000 1.065 132 L HN 0.169 nan 8.230 nan 0.000 0.457 133 S N -0.256 115.451 115.700 0.012 0.000 2.584 133 S HA 0.064 4.393 4.470 -0.236 0.000 0.273 133 S C 1.458 176.060 174.600 0.004 0.000 1.311 133 S CA -0.022 58.180 58.200 0.002 0.000 1.034 133 S CB 1.338 64.555 63.200 0.028 0.000 0.939 133 S HN 0.358 nan 8.310 nan 0.000 0.513 134 S N 2.749 118.456 115.700 0.013 0.000 2.493 134 S HA -0.091 4.237 4.470 -0.236 0.000 0.243 134 S C 1.081 175.688 174.600 0.012 0.000 0.991 134 S CA 1.185 59.413 58.200 0.046 0.000 0.957 134 S CB -0.510 62.727 63.200 0.061 0.000 0.756 134 S HN 0.833 nan 8.310 nan 0.000 0.521 135 E N 1.590 121.766 120.200 -0.040 0.000 2.358 135 E HA -0.004 4.204 4.350 -0.236 0.000 0.195 135 E C 0.778 177.392 176.600 0.022 0.000 1.010 135 E CA 0.768 57.133 56.400 -0.058 0.000 0.856 135 E CB -0.214 29.439 29.700 -0.078 0.000 0.795 135 E HN 0.819 nan 8.360 nan 0.000 0.504 136 T N -1.062 113.509 114.554 0.028 0.000 2.802 136 T HA 0.158 4.367 4.350 -0.236 0.000 0.305 136 T C 1.041 175.704 174.700 -0.061 0.000 1.053 136 T CA 0.038 62.140 62.100 0.004 0.000 1.058 136 T CB 1.560 70.437 68.868 0.016 0.000 0.988 136 T HN 0.099 nan 8.240 nan 0.000 0.539 137 S N -0.277 115.286 115.700 -0.227 0.000 4.471 137 S HA 0.125 4.454 4.470 -0.236 0.000 0.191 137 S C 1.312 175.649 174.600 -0.439 0.000 1.128 137 S CA -0.519 57.246 58.200 -0.725 0.000 1.153 137 S CB -0.124 62.425 63.200 -1.086 0.000 1.583 137 S HN 0.630 nan 8.310 nan 0.000 0.590 138 E N 2.758 122.795 120.200 -0.272 0.000 2.358 138 E HA 0.066 4.275 4.350 -0.236 0.000 0.195 138 E C 0.337 176.898 176.600 -0.065 0.000 1.010 138 E CA 1.224 57.538 56.400 -0.142 0.000 0.856 138 E CB 0.014 29.660 29.700 -0.091 0.000 0.795 138 E HN 0.796 nan 8.360 nan 0.000 0.504 139 T N -0.562 113.961 114.554 -0.051 0.000 2.859 139 T HA 0.406 4.615 4.350 -0.236 0.000 0.281 139 T C 0.051 174.752 174.700 0.002 0.000 1.005 139 T CA -0.992 61.097 62.100 -0.018 0.000 1.025 139 T CB 1.873 70.736 68.868 -0.010 0.000 0.977 139 T HN -0.058 nan 8.240 nan 0.000 0.458 140 L N 3.137 124.365 121.223 0.008 0.000 2.601 140 L HA 0.252 4.451 4.340 -0.236 0.000 0.277 140 L C -0.170 176.717 176.870 0.028 0.000 1.219 140 L CA -0.238 54.610 54.840 0.013 0.000 0.915 140 L CB -0.141 41.912 42.059 -0.010 0.000 1.160 140 L HN 0.738 nan 8.230 nan 0.000 0.494 141 L N 6.039 127.290 121.223 0.048 0.000 2.295 141 L HA 0.317 4.515 4.340 -0.236 0.000 0.288 141 L C 0.160 177.076 176.870 0.076 0.000 1.079 141 L CA 0.246 55.127 54.840 0.069 0.000 0.830 141 L CB 0.043 42.169 42.059 0.111 0.000 1.200 141 L HN 0.633 nan 8.230 nan 0.000 0.438 142 E N 3.408 123.656 120.200 0.079 0.000 2.408 142 E HA 0.036 4.245 4.350 -0.236 0.000 0.259 142 E C -0.360 176.386 176.600 0.244 0.000 1.110 142 E CA -0.323 56.131 56.400 0.090 0.000 0.929 142 E CB 0.343 30.108 29.700 0.108 0.000 0.971 142 E HN 0.332 nan 8.360 nan 0.000 0.438 143 F N 2.589 122.641 119.950 0.169 0.000 2.623 143 F HA -0.062 4.298 4.527 -0.278 0.000 0.383 143 F C 1.074 176.977 175.800 0.173 0.000 1.077 143 F CA 0.703 58.794 58.000 0.152 0.000 1.268 143 F CB -0.111 39.027 39.000 0.230 0.000 1.053 143 F HN 0.278 nan 8.300 nan 0.000 0.571 144 H N 0.004 119.157 119.070 0.138 0.000 2.974 144 H HA 0.334 4.878 4.556 -0.020 0.000 0.366 144 H C -0.964 174.337 175.328 -0.045 0.000 1.155 144 H CA -1.052 54.996 56.048 -0.001 0.000 1.186 144 H CB 0.512 30.242 29.762 -0.053 0.000 1.799 144 H HN 0.319 nan 8.280 nan 0.000 0.541 145 T N 2.213 116.807 114.554 0.066 0.000 2.870 145 T HA 0.045 4.253 4.350 -0.236 0.000 0.300 145 T C 0.442 175.221 174.700 0.132 0.000 0.989 145 T CA -0.134 62.023 62.100 0.095 0.000 1.139 145 T CB 0.726 69.677 68.868 0.138 0.000 0.920 145 T HN 0.520 nan 8.240 nan 0.000 0.537 146 E N 3.001 123.304 120.200 0.173 0.000 2.299 146 E HA 0.194 4.403 4.350 -0.236 0.000 0.272 146 E C 0.390 176.918 176.600 -0.119 0.000 1.043 146 E CA 0.100 56.594 56.400 0.157 0.000 0.895 146 E CB 0.020 29.843 29.700 0.205 0.000 1.011 146 E HN 0.599 nan 8.360 nan 0.000 0.432 147 M N 2.835 122.285 119.600 -0.249 0.000 2.360 147 M HA -0.335 4.003 4.480 -0.236 0.000 0.202 147 M C 0.858 176.714 176.300 -0.741 0.000 0.390 147 M CA 0.558 55.395 55.300 -0.771 0.000 0.470 147 M CB -1.466 30.717 32.600 -0.696 0.000 1.637 147 M HN 0.604 nan 8.290 nan 0.000 0.885 148 A N -0.208 122.339 122.820 -0.454 0.000 2.024 148 A HA -0.144 4.034 4.320 -0.236 0.000 0.220 148 A C 1.329 178.791 177.584 -0.203 0.000 1.164 148 A CA 1.981 53.906 52.037 -0.188 0.000 0.643 148 A CB -0.619 18.383 19.000 0.003 0.000 0.806 148 A HN 0.885 nan 8.150 nan 0.000 0.451 149 Y N -3.020 117.288 120.300 0.014 0.000 2.511 149 Y HA 0.296 4.704 4.550 -0.236 0.000 0.279 149 Y C 1.010 176.917 175.900 0.012 0.000 1.157 149 Y CA -0.309 57.796 58.100 0.007 0.000 1.300 149 Y CB -0.594 37.883 38.460 0.030 0.000 1.052 149 Y HN 0.352 nan 8.280 nan 0.000 0.529 150 H N 2.358 121.239 119.070 -0.315 0.000 2.517 150 H HA 0.319 4.731 4.556 -0.240 0.000 0.317 150 H C 1.066 176.283 175.328 -0.184 0.000 1.080 150 H CA -0.658 55.278 56.048 -0.187 0.000 1.301 150 H CB 1.227 30.797 29.762 -0.320 0.000 1.425 150 H HN 0.319 nan 8.280 nan 0.000 0.471 151 R N 3.731 124.269 120.500 0.064 0.000 2.127 151 R HA -0.047 4.151 4.340 -0.236 0.000 0.238 151 R C 0.847 177.180 176.300 0.055 0.000 1.134 151 R CA 1.302 57.404 56.100 0.004 0.000 0.975 151 R CB 0.094 30.357 30.300 -0.062 0.000 0.865 151 R HN 0.575 nan 8.270 nan 0.000 0.447 152 L N 1.458 122.775 121.223 0.156 0.000 2.728 152 L HA 0.172 4.370 4.340 -0.236 0.000 0.235 152 L C 0.395 177.220 176.870 -0.074 0.000 1.197 152 L CA -0.353 54.500 54.840 0.022 0.000 0.992 152 L CB -0.160 41.926 42.059 0.044 0.000 1.263 152 L HN 0.293 nan 8.230 nan 0.000 0.484 153 Q N 3.365 123.100 119.800 -0.107 0.000 2.368 153 Q HA -0.011 4.188 4.340 -0.236 0.000 0.331 153 Q C -2.110 173.895 176.000 0.008 0.000 1.086 153 Q CA -0.899 54.827 55.803 -0.128 0.000 1.031 153 Q CB 0.741 29.464 28.738 -0.024 0.000 1.125 153 Q HN 0.057 nan 8.270 nan 0.000 0.389 154 P HA 0.033 nan 4.420 nan 0.000 0.282 154 P C -0.577 176.413 177.300 -0.516 0.000 1.249 154 P CA -0.094 62.918 63.100 -0.147 0.000 0.806 154 P CB 0.727 32.393 31.700 -0.057 0.000 0.984 155 N N 1.152 119.349 118.700 -0.840 0.000 2.188 155 N HA -0.122 4.477 4.740 -0.236 0.000 0.184 155 N C -0.237 174.515 175.510 -1.264 0.000 1.018 155 N CA 0.865 52.909 53.050 -1.676 0.000 0.858 155 N CB -0.056 37.593 38.487 -1.397 0.000 0.989 155 N HN 0.457 nan 8.380 nan 0.000 0.426 156 Y N -0.570 119.573 120.300 -0.262 0.000 2.462 156 Y HA 0.472 4.879 4.550 -0.239 0.000 0.346 156 Y C -0.651 175.247 175.900 -0.003 0.000 0.976 156 Y CA -1.262 56.777 58.100 -0.102 0.000 1.044 156 Y CB 1.766 40.202 38.460 -0.041 0.000 1.230 156 Y HN -0.349 nan 8.280 nan 0.000 0.455 157 V N 4.529 124.550 119.914 0.178 0.000 2.394 157 V HA 0.429 4.407 4.120 -0.236 0.000 0.282 157 V C -0.213 175.907 176.094 0.042 0.000 1.031 157 V CA -0.667 61.720 62.300 0.145 0.000 0.881 157 V CB 1.191 33.073 31.823 0.098 0.000 0.982 157 V HN 0.735 nan 8.190 nan 0.000 0.451 158 M N 6.205 125.792 119.600 -0.021 0.000 2.311 158 M HA 0.608 4.947 4.480 -0.236 0.000 0.325 158 M C -1.246 175.016 176.300 -0.064 0.000 1.061 158 M CA -0.381 54.887 55.300 -0.053 0.000 0.957 158 M CB 2.015 34.572 32.600 -0.071 0.000 1.646 158 M HN 0.392 nan 8.290 nan 0.000 0.434 159 L N 2.777 123.974 121.223 -0.043 0.000 2.372 159 L HA 0.766 4.965 4.340 -0.236 0.000 0.274 159 L C -0.453 176.419 176.870 0.003 0.000 0.988 159 L CA -0.661 54.169 54.840 -0.017 0.000 0.833 159 L CB 1.821 43.864 42.059 -0.027 0.000 1.236 159 L HN 0.801 nan 8.230 nan 0.000 0.410 160 A N 2.280 125.128 122.820 0.046 0.000 2.318 160 A HA 0.557 4.736 4.320 -0.236 0.000 0.324 160 A C -0.683 176.936 177.584 0.059 0.000 1.170 160 A CA -0.454 51.620 52.037 0.063 0.000 0.810 160 A CB 1.432 20.490 19.000 0.098 0.000 1.198 160 A HN 0.793 nan 8.150 nan 0.000 0.484 161 C N 2.496 121.805 119.300 0.014 0.000 2.273 161 C HA 0.577 4.896 4.460 -0.236 0.000 0.328 161 C C 1.453 176.413 174.990 -0.049 0.000 1.275 161 C CA -0.038 58.963 59.018 -0.029 0.000 1.704 161 C CB -0.108 27.616 27.740 -0.026 0.000 2.326 161 C HN 0.894 nan 8.230 nan 0.000 0.517 162 S N 3.685 119.302 115.700 -0.139 0.000 2.427 162 S HA 0.205 4.534 4.470 -0.236 0.000 0.224 162 S C 0.614 175.160 174.600 -0.089 0.000 1.047 162 S CA 0.623 58.717 58.200 -0.176 0.000 0.953 162 S CB 0.081 63.014 63.200 -0.445 0.000 0.824 162 S HN 0.815 nan 8.310 nan 0.000 0.502 163 R N 0.352 120.835 120.500 -0.027 0.000 2.621 163 R HA 0.673 4.872 4.340 -0.236 0.000 0.292 163 R C -0.826 175.458 176.300 -0.025 0.000 0.969 163 R CA -0.424 55.682 56.100 0.010 0.000 0.887 163 R CB 1.825 32.180 30.300 0.090 0.000 1.180 163 R HN 0.262 nan 8.270 nan 0.000 0.450 164 A N 1.987 124.769 122.820 -0.064 0.000 2.272 164 A HA 0.189 4.368 4.320 -0.236 0.000 0.275 164 A C -0.139 177.348 177.584 -0.162 0.000 1.096 164 A CA -0.664 51.313 52.037 -0.101 0.000 0.822 164 A CB 0.297 19.256 19.000 -0.069 0.000 1.088 164 A HN 0.822 nan 8.150 nan 0.000 0.495 165 D N -0.461 119.801 120.400 -0.230 0.000 2.382 165 D HA 0.001 4.500 4.640 -0.236 0.000 0.240 165 D C 0.467 176.717 176.300 -0.084 0.000 1.146 165 D CA 0.153 54.034 54.000 -0.198 0.000 0.897 165 D CB 0.196 40.814 40.800 -0.304 0.000 1.197 165 D HN 0.604 nan 8.370 nan 0.000 0.432 166 H N 0.751 119.817 119.070 -0.008 0.000 2.319 166 H HA -0.134 4.280 4.556 -0.236 0.000 0.297 166 H C 1.169 176.496 175.328 -0.002 0.000 1.097 166 H CA 2.053 58.101 56.048 0.000 0.000 1.285 166 H CB 0.041 29.806 29.762 0.005 0.000 1.368 166 H HN 0.608 nan 8.280 nan 0.000 0.495 167 E N 0.268 120.555 120.200 0.145 0.000 2.479 167 E HA 0.102 4.310 4.350 -0.236 0.000 0.193 167 E C -0.122 176.501 176.600 0.038 0.000 1.049 167 E CA -0.182 56.264 56.400 0.076 0.000 0.870 167 E CB 0.421 30.167 29.700 0.078 0.000 0.944 167 E HN 0.291 nan 8.360 nan 0.000 0.492 168 R N -0.035 120.481 120.500 0.028 0.000 3.336 168 R HA -0.183 4.015 4.340 -0.236 0.000 0.260 168 R C 0.828 177.183 176.300 0.091 0.000 1.032 168 R CA 0.786 56.897 56.100 0.017 0.000 0.693 168 R CB -2.457 27.817 30.300 -0.044 0.000 1.134 168 R HN 0.117 nan 8.270 nan 0.000 0.433 169 T N -1.203 113.436 114.554 0.143 0.000 3.015 169 T HA 0.291 4.499 4.350 -0.236 0.000 0.250 169 T C 0.715 175.572 174.700 0.261 0.000 1.057 169 T CA 0.683 62.928 62.100 0.242 0.000 1.066 169 T CB 0.222 69.194 68.868 0.174 0.000 0.959 169 T HN 0.493 nan 8.240 nan 0.000 0.488 170 A N 1.604 124.487 122.820 0.106 0.000 2.396 170 A HA 0.711 4.889 4.320 -0.236 0.000 0.279 170 A C 0.348 177.855 177.584 -0.129 0.000 1.165 170 A CA -0.278 51.751 52.037 -0.013 0.000 0.824 170 A CB -0.226 18.598 19.000 -0.294 0.000 1.100 170 A HN 0.542 nan 8.150 nan 0.000 0.516 171 A N 3.132 125.785 122.820 -0.277 0.000 2.317 171 A HA 0.677 4.856 4.320 -0.236 0.000 0.327 171 A C 0.363 177.794 177.584 -0.256 0.000 1.178 171 A CA -0.404 51.302 52.037 -0.552 0.000 0.817 171 A CB 0.475 18.989 19.000 -0.811 0.000 1.189 171 A HN 0.721 nan 8.150 nan 0.000 0.489 172 T N 3.609 118.035 114.554 -0.213 0.000 2.743 172 T HA 0.471 4.680 4.350 -0.236 0.000 0.293 172 T C -0.087 174.559 174.700 -0.090 0.000 0.945 172 T CA 0.121 62.166 62.100 -0.091 0.000 1.030 172 T CB -0.109 68.721 68.868 -0.062 0.000 0.912 172 T HN 0.424 nan 8.240 nan 0.000 0.483 173 L N 3.553 124.765 121.223 -0.019 0.000 2.322 173 L HA 0.745 4.944 4.340 -0.236 0.000 0.279 173 L C -0.396 176.606 176.870 0.219 0.000 1.036 173 L CA -1.086 53.776 54.840 0.037 0.000 0.807 173 L CB 1.491 43.521 42.059 -0.049 0.000 1.226 173 L HN 0.303 nan 8.230 nan 0.000 0.433 174 V N 1.562 121.581 119.914 0.175 0.000 2.709 174 V HA 0.780 4.759 4.120 -0.236 0.000 0.308 174 V C -0.337 175.838 176.094 0.134 0.000 1.062 174 V CA -0.569 61.822 62.300 0.153 0.000 0.901 174 V CB 1.903 33.691 31.823 -0.057 0.000 1.003 174 V HN 0.865 nan 8.190 nan 0.000 0.425 175 A N 2.481 125.279 122.820 -0.036 0.000 2.353 175 A HA 0.781 4.959 4.320 -0.236 0.000 0.299 175 A C -0.386 177.126 177.584 -0.120 0.000 1.089 175 A CA -0.454 51.493 52.037 -0.149 0.000 0.736 175 A CB 1.749 20.457 19.000 -0.485 0.000 1.195 175 A HN 0.795 nan 8.150 nan 0.000 0.447 176 S N 1.921 117.604 115.700 -0.029 0.000 2.480 176 S HA 0.311 4.640 4.470 -0.236 0.000 0.286 176 S C 1.069 175.648 174.600 -0.034 0.000 1.180 176 S CA -0.082 58.122 58.200 0.006 0.000 1.075 176 S CB 1.326 64.564 63.200 0.064 0.000 0.996 176 S HN 1.420 nan 8.310 nan 0.000 0.487 177 V N 6.547 126.439 119.914 -0.037 0.000 2.594 177 V HA -0.092 3.886 4.120 -0.236 0.000 0.253 177 V C 2.286 178.347 176.094 -0.056 0.000 1.069 177 V CA 1.922 64.186 62.300 -0.059 0.000 1.082 177 V CB -0.538 31.251 31.823 -0.057 0.000 0.680 177 V HN 0.909 nan 8.190 nan 0.000 0.469 178 R N -0.544 119.932 120.500 -0.040 0.000 2.189 178 R HA -0.044 4.155 4.340 -0.236 0.000 0.218 178 R C 2.267 178.550 176.300 -0.028 0.000 1.074 178 R CA 1.148 57.223 56.100 -0.042 0.000 0.991 178 R CB -0.126 30.154 30.300 -0.034 0.000 0.883 178 R HN 0.489 nan 8.270 nan 0.000 0.457 179 K N -0.314 120.076 120.400 -0.016 0.000 2.211 179 K HA 0.112 4.291 4.320 -0.236 0.000 0.201 179 K C 1.953 178.539 176.600 -0.024 0.000 1.052 179 K CA 0.815 57.095 56.287 -0.011 0.000 0.973 179 K CB 0.249 32.755 32.500 0.009 0.000 0.766 179 K HN 0.064 nan 8.250 nan 0.000 0.466 180 A N 1.391 124.186 122.820 -0.042 0.000 1.930 180 A HA -0.083 4.096 4.320 -0.236 0.000 0.215 180 A C 2.056 179.610 177.584 -0.050 0.000 1.176 180 A CA 0.714 52.718 52.037 -0.054 0.000 0.632 180 A CB -0.387 18.559 19.000 -0.091 0.000 0.819 180 A HN 0.160 nan 8.150 nan 0.000 0.445 181 L N 0.519 121.711 121.223 -0.052 0.000 2.013 181 L HA -0.087 4.112 4.340 -0.236 0.000 0.212 181 L C -0.881 175.966 176.870 -0.038 0.000 1.073 181 L CA 2.349 57.159 54.840 -0.050 0.000 0.753 181 L CB -0.989 41.035 42.059 -0.058 0.000 0.890 181 L HN 0.200 nan 8.230 nan 0.000 0.432 182 P HA -0.118 nan 4.420 nan 0.000 0.225 182 P C 1.735 179.023 177.300 -0.020 0.000 1.148 182 P CA 1.215 64.300 63.100 -0.025 0.000 0.779 182 P CB -0.066 31.622 31.700 -0.021 0.000 0.780 183 L N -2.111 119.100 121.223 -0.021 0.000 2.478 183 L HA 0.039 4.238 4.340 -0.236 0.000 0.223 183 L C 1.070 177.930 176.870 -0.017 0.000 1.140 183 L CA 0.187 55.017 54.840 -0.017 0.000 0.842 183 L CB -0.512 41.537 42.059 -0.017 0.000 0.953 183 L HN -0.022 nan 8.230 nan 0.000 0.452 184 L N 0.517 121.727 121.223 -0.021 0.000 2.357 184 L HA 0.205 4.404 4.340 -0.236 0.000 0.273 184 L C -0.086 176.776 176.870 -0.014 0.000 1.080 184 L CA -0.880 53.949 54.840 -0.019 0.000 0.803 184 L CB 0.885 42.930 42.059 -0.023 0.000 1.174 184 L HN 0.074 nan 8.230 nan 0.000 0.443 185 D N 0.230 120.625 120.400 -0.009 0.000 2.423 185 D HA 0.075 4.574 4.640 -0.236 0.000 0.255 185 D C 0.543 176.839 176.300 -0.007 0.000 1.174 185 D CA -0.535 53.461 54.000 -0.007 0.000 1.008 185 D CB 0.856 41.654 40.800 -0.004 0.000 1.101 185 D HN 0.407 nan 8.370 nan 0.000 0.516 186 E N -0.995 119.201 120.200 -0.006 0.000 2.106 186 E HA -0.115 4.093 4.350 -0.236 0.000 0.192 186 E C 1.848 178.446 176.600 -0.003 0.000 0.984 186 E CA 0.832 57.228 56.400 -0.007 0.000 0.806 186 E CB 0.026 29.722 29.700 -0.007 0.000 0.750 186 E HN 0.290 nan 8.360 nan 0.000 0.458 187 R N -0.012 120.488 120.500 -0.001 0.000 2.096 187 R HA -0.075 4.124 4.340 -0.236 0.000 0.235 187 R C 1.952 178.255 176.300 0.005 0.000 1.127 187 R CA 1.594 57.695 56.100 0.002 0.000 0.968 187 R CB -0.561 29.742 30.300 0.004 0.000 0.861 187 R HN 0.224 nan 8.270 nan 0.000 0.440 188 T N 0.588 115.144 114.554 0.003 0.000 2.737 188 T HA -0.084 4.125 4.350 -0.236 0.000 0.265 188 T C 1.895 176.598 174.700 0.005 0.000 1.038 188 T CA 1.250 63.353 62.100 0.006 0.000 1.144 188 T CB -0.094 68.775 68.868 0.002 0.000 0.866 188 T HN 0.347 nan 8.240 nan 0.000 0.434 189 R N 1.059 121.558 120.500 -0.002 0.000 2.091 189 R HA -0.025 4.174 4.340 -0.236 0.000 0.238 189 R C 2.755 179.056 176.300 0.003 0.000 1.136 189 R CA 1.439 57.536 56.100 -0.004 0.000 0.959 189 R CB -0.466 29.826 30.300 -0.013 0.000 0.856 189 R HN 0.356 nan 8.270 nan 0.000 0.437 190 A N 0.805 123.627 122.820 0.003 0.000 1.968 190 A HA -0.144 4.034 4.320 -0.236 0.000 0.217 190 A C 2.103 179.696 177.584 0.014 0.000 1.169 190 A CA 1.240 53.281 52.037 0.007 0.000 0.638 190 A CB -0.298 18.705 19.000 0.004 0.000 0.812 190 A HN 0.128 nan 8.150 nan 0.000 0.446 191 R N -0.069 120.440 120.500 0.015 0.000 2.092 191 R HA 0.026 4.224 4.340 -0.236 0.000 0.231 191 R C 1.766 178.084 176.300 0.029 0.000 1.119 191 R CA 1.450 57.562 56.100 0.021 0.000 0.970 191 R CB -0.570 29.742 30.300 0.020 0.000 0.864 191 R HN 0.510 nan 8.270 nan 0.000 0.440 192 L N -0.094 121.148 121.223 0.032 0.000 2.131 192 L HA 0.038 4.237 4.340 -0.236 0.000 0.206 192 L C 0.568 177.472 176.870 0.056 0.000 1.087 192 L CA -0.153 54.715 54.840 0.046 0.000 0.767 192 L CB -0.323 41.763 42.059 0.044 0.000 0.917 192 L HN 0.142 nan 8.230 nan 0.000 0.441 193 L N 1.360 122.608 121.223 0.043 0.000 2.562 193 L HA -0.036 4.163 4.340 -0.236 0.000 0.271 193 L C 0.201 177.108 176.870 0.061 0.000 1.167 193 L CA 0.695 55.566 54.840 0.052 0.000 0.917 193 L CB -0.424 41.651 42.059 0.027 0.000 1.187 193 L HN 0.224 nan 8.230 nan 0.000 0.482 194 D N 1.968 122.425 120.400 0.095 0.000 3.076 194 D HA -0.254 4.245 4.640 -0.236 0.000 0.218 194 D C 0.353 176.681 176.300 0.047 0.000 1.156 194 D CA 0.946 54.994 54.000 0.080 0.000 0.921 194 D CB -0.604 40.231 40.800 0.059 0.000 1.113 194 D HN 0.667 nan 8.370 nan 0.000 0.418 195 R N 1.072 121.601 120.500 0.049 0.000 2.207 195 R HA 0.338 4.536 4.340 -0.236 0.000 0.334 195 R C 0.083 176.401 176.300 0.030 0.000 1.013 195 R CA -0.481 55.639 56.100 0.034 0.000 0.858 195 R CB 0.691 31.012 30.300 0.036 0.000 1.094 195 R HN -0.054 nan 8.270 nan 0.000 0.457 196 R N 4.545 125.053 120.500 0.012 0.000 2.489 196 R HA 0.171 4.370 4.340 -0.236 0.000 0.287 196 R C -0.243 176.066 176.300 0.015 0.000 1.053 196 R CA 0.583 56.686 56.100 0.004 0.000 1.036 196 R CB 0.819 31.112 30.300 -0.011 0.000 0.966 196 R HN 0.492 nan 8.270 nan 0.000 0.432 197 M N 3.565 123.178 119.600 0.021 0.000 2.518 197 M HA 0.377 4.716 4.480 -0.236 0.000 0.300 197 M C -2.415 173.900 176.300 0.024 0.000 1.175 197 M CA -2.505 52.811 55.300 0.027 0.000 0.890 197 M CB 2.560 35.184 32.600 0.041 0.000 1.710 197 M HN 0.212 nan 8.290 nan 0.000 0.453 198 P HA 0.071 nan 4.420 nan 0.000 0.268 198 P C -1.155 176.158 177.300 0.020 0.000 1.205 198 P CA -0.279 62.830 63.100 0.016 0.000 0.771 198 P CB 0.460 32.167 31.700 0.011 0.000 0.858 199 C N 4.989 124.302 119.300 0.021 0.000 2.516 199 C HA 0.405 4.724 4.460 -0.236 0.000 0.338 199 C C 0.324 175.300 174.990 -0.024 0.000 1.132 199 C CA -0.349 58.684 59.018 0.025 0.000 1.310 199 C CB -0.453 27.338 27.740 0.084 0.000 1.898 199 C HN 0.658 nan 8.230 nan 0.000 0.452 200 C N 3.584 122.849 119.300 -0.058 0.000 2.705 200 C HA 0.536 4.854 4.460 -0.236 0.000 0.365 200 C C 0.735 175.530 174.990 -0.325 0.000 1.353 200 C CA -0.289 58.650 59.018 -0.133 0.000 2.339 200 C CB 0.343 28.032 27.740 -0.084 0.000 2.576 200 C HN 0.845 nan 8.230 nan 0.000 0.716 201 V N -0.324 119.316 119.914 -0.457 0.000 2.975 201 V HA 0.533 4.511 4.120 -0.236 0.000 0.318 201 V C -0.192 175.628 176.094 -0.456 0.000 1.077 201 V CA -0.629 61.120 62.300 -0.918 0.000 1.000 201 V CB 1.154 32.470 31.823 -0.844 0.000 1.066 201 V HN 0.761 nan 8.190 nan 0.000 0.452 202 D N 0.864 121.099 120.400 -0.274 0.000 2.368 202 D HA 0.185 4.684 4.640 -0.236 0.000 0.240 202 D C 1.458 177.682 176.300 -0.127 0.000 1.169 202 D CA 0.037 54.013 54.000 -0.040 0.000 0.906 202 D CB 2.022 42.936 40.800 0.190 0.000 1.187 202 D HN 0.435 nan 8.370 nan 0.000 0.435 203 V N 1.951 121.735 119.914 -0.217 0.000 2.278 203 V HA -0.339 3.640 4.120 -0.236 0.000 0.251 203 V C 2.373 178.291 176.094 -0.293 0.000 1.062 203 V CA 2.585 64.713 62.300 -0.287 0.000 1.038 203 V CB -0.747 30.818 31.823 -0.429 0.000 0.646 203 V HN 0.745 nan 8.190 nan 0.000 0.447 204 A N -1.007 121.582 122.820 -0.385 0.000 2.024 204 A HA -0.169 4.010 4.320 -0.236 0.000 0.220 204 A C 1.842 179.030 177.584 -0.660 0.000 1.164 204 A CA 1.886 53.584 52.037 -0.565 0.000 0.643 204 A CB -0.650 17.849 19.000 -0.836 0.000 0.806 204 A HN 0.598 nan 8.150 nan 0.000 0.451 205 F N -0.519 119.261 119.950 -0.284 0.000 2.664 205 F HA 0.238 4.619 4.527 -0.243 0.000 0.303 205 F C 1.201 176.740 175.800 -0.436 0.000 1.092 205 F CA -0.419 57.278 58.000 -0.504 0.000 1.305 205 F CB 0.200 38.644 39.000 -0.927 0.000 1.054 205 F HN -0.018 nan 8.300 nan 0.000 0.565 206 R N 0.573 120.971 120.500 -0.171 0.000 2.707 206 R HA 0.520 4.719 4.340 -0.236 0.000 0.270 206 R C 0.602 176.856 176.300 -0.076 0.000 1.083 206 R CA 0.437 56.461 56.100 -0.126 0.000 1.182 206 R CB 0.210 30.436 30.300 -0.122 0.000 1.084 206 R HN 0.292 nan 8.270 nan 0.000 0.528 207 G N -0.917 107.857 108.800 -0.044 0.000 2.712 207 G HA2 0.134 3.952 3.960 -0.236 0.000 0.683 207 G HA3 0.134 3.952 3.960 -0.236 0.000 0.683 207 G C 0.424 175.335 174.900 0.019 0.000 1.320 207 G CA -0.119 44.972 45.100 -0.014 0.000 0.847 207 G HN 1.125 nan 8.290 nan 0.000 0.553 208 G N -2.394 106.420 108.800 0.023 0.000 2.179 208 G HA2 0.079 3.898 3.960 -0.236 0.000 0.257 208 G HA3 0.079 3.898 3.960 -0.236 0.000 0.257 208 G C 0.458 175.382 174.900 0.040 0.000 1.010 208 G CA 0.949 46.071 45.100 0.037 0.000 0.736 208 G HN 1.901 nan 8.290 nan 0.000 0.513 209 V N 1.417 121.347 119.914 0.027 0.000 2.320 209 V HA 0.213 4.192 4.120 -0.236 0.000 0.265 209 V C 1.227 177.329 176.094 0.014 0.000 1.048 209 V CA -0.082 62.233 62.300 0.025 0.000 0.865 209 V CB 1.223 33.056 31.823 0.017 0.000 1.043 209 V HN 0.288 nan 8.190 nan 0.000 0.474 210 D N 3.412 123.820 120.400 0.014 0.000 2.144 210 D HA -0.060 4.439 4.640 -0.236 0.000 0.199 210 D C 0.539 176.842 176.300 0.005 0.000 0.984 210 D CA 1.618 55.623 54.000 0.008 0.000 0.834 210 D CB 0.295 41.100 40.800 0.007 0.000 0.955 210 D HN 0.889 nan 8.370 nan 0.000 0.465 211 D N -3.522 116.881 120.400 0.004 0.000 2.710 211 D HA 0.125 4.624 4.640 -0.236 0.000 0.276 211 D C -2.581 173.719 176.300 0.001 0.000 1.267 211 D CA -1.124 52.877 54.000 0.001 0.000 0.772 211 D CB 0.860 41.660 40.800 0.000 0.000 1.299 211 D HN -0.344 nan 8.370 nan 0.000 0.421 212 P HA 0.065 nan 4.420 nan 0.000 0.222 212 P C 1.550 178.849 177.300 -0.001 0.000 1.147 212 P CA 1.583 64.683 63.100 -0.001 0.000 0.790 212 P CB -0.006 31.693 31.700 -0.001 0.000 0.780 213 G N 0.433 109.232 108.800 -0.002 0.000 2.462 213 G HA2 -0.237 3.581 3.960 -0.236 0.000 0.220 213 G HA3 -0.237 3.581 3.960 -0.236 0.000 0.220 213 G C 1.459 176.356 174.900 -0.006 0.000 1.121 213 G CA 0.824 45.921 45.100 -0.005 0.000 0.758 213 G HN 0.389 nan 8.290 nan 0.000 0.559 214 A N -0.335 122.483 122.820 -0.002 0.000 2.238 214 A HA 0.477 4.655 4.320 -0.236 0.000 0.210 214 A C 1.017 178.605 177.584 0.006 0.000 1.179 214 A CA -0.444 51.593 52.037 -0.001 0.000 0.827 214 A CB -0.009 18.995 19.000 0.007 0.000 0.856 214 A HN 0.314 nan 8.150 nan 0.000 0.488 215 I N 1.230 121.803 120.570 0.004 0.000 2.752 215 I HA 0.114 4.143 4.170 -0.236 0.000 0.287 215 I C 1.125 177.248 176.117 0.009 0.000 1.188 215 I CA -0.312 60.992 61.300 0.006 0.000 1.427 215 I CB 0.832 38.832 38.000 -0.000 0.000 1.365 215 I HN 0.310 nan 8.210 nan 0.000 0.585 216 A N 7.209 130.043 122.820 0.024 0.000 2.483 216 A HA 0.233 4.411 4.320 -0.236 0.000 0.238 216 A C -0.220 177.380 177.584 0.027 0.000 1.070 216 A CA -0.233 51.827 52.037 0.038 0.000 0.770 216 A CB 0.286 19.354 19.000 0.114 0.000 1.008 216 A HN 0.672 nan 8.150 nan 0.000 0.497 217 Q N 0.749 120.556 119.800 0.011 0.000 2.330 217 Q HA 0.531 4.729 4.340 -0.236 0.000 0.269 217 Q C -1.319 174.676 176.000 -0.008 0.000 1.022 217 Q CA -0.501 55.302 55.803 0.001 0.000 0.796 217 Q CB 1.946 30.673 28.738 -0.018 0.000 1.271 217 Q HN 0.430 nan 8.270 nan 0.000 0.450 218 V N 2.552 122.471 119.914 0.009 0.000 2.540 218 V HA 0.369 4.347 4.120 -0.236 0.000 0.302 218 V C -0.355 175.744 176.094 0.009 0.000 1.035 218 V CA -0.858 61.444 62.300 0.002 0.000 0.873 218 V CB 2.099 33.953 31.823 0.052 0.000 0.992 218 V HN 0.566 nan 8.190 nan 0.000 0.428 219 K N 6.056 126.444 120.400 -0.019 0.000 2.264 219 K HA 0.329 4.508 4.320 -0.236 0.000 0.277 219 K C -1.893 174.810 176.600 0.172 0.000 1.067 219 K CA -1.511 54.807 56.287 0.052 0.000 0.900 219 K CB 1.584 34.096 32.500 0.020 0.000 1.124 219 K HN 0.355 nan 8.250 nan 0.000 0.469 220 P HA -0.112 nan 4.420 nan 0.000 0.218 220 P C -0.320 177.104 177.300 0.207 0.000 1.149 220 P CA 1.033 64.251 63.100 0.197 0.000 0.817 220 P CB 0.367 32.169 31.700 0.170 0.000 0.785 221 L N -1.206 120.127 121.223 0.184 0.000 2.354 221 L HA 0.526 4.725 4.340 -0.236 0.000 0.269 221 L C -0.619 176.394 176.870 0.240 0.000 1.005 221 L CA -1.298 53.621 54.840 0.133 0.000 0.819 221 L CB 1.784 43.868 42.059 0.042 0.000 1.311 221 L HN 0.003 nan 8.230 nan 0.000 0.423 222 Y N 0.104 120.442 120.300 0.063 0.000 2.656 222 Y HA 0.819 5.218 4.550 -0.251 0.000 0.334 222 Y C 0.121 176.083 175.900 0.105 0.000 1.179 222 Y CA -0.391 57.747 58.100 0.064 0.000 1.050 222 Y CB 1.089 39.577 38.460 0.047 0.000 1.308 222 Y HN 0.836 nan 8.280 nan 0.000 0.456 223 G N 0.950 109.883 108.800 0.222 0.000 2.542 223 G HA2 -0.205 3.614 3.960 -0.236 0.000 0.235 223 G HA3 -0.205 3.614 3.960 -0.236 0.000 0.235 223 G C -1.003 173.888 174.900 -0.015 0.000 1.286 223 G CA -0.082 45.091 45.100 0.121 0.000 0.904 223 G HN 1.147 nan 8.290 nan 0.000 0.577 224 D N 1.553 121.898 120.400 -0.091 0.000 2.520 224 D HA 0.410 4.909 4.640 -0.236 0.000 0.243 224 D C 1.648 177.882 176.300 -0.109 0.000 1.160 224 D CA 1.122 55.063 54.000 -0.099 0.000 0.877 224 D CB 0.877 41.595 40.800 -0.136 0.000 1.150 224 D HN 1.155 nan 8.370 nan 0.000 0.494 225 A N 4.485 127.266 122.820 -0.065 0.000 2.024 225 A HA -0.183 3.996 4.320 -0.236 0.000 0.220 225 A C 1.580 179.119 177.584 -0.075 0.000 1.164 225 A CA 1.299 53.301 52.037 -0.058 0.000 0.643 225 A CB -0.008 18.972 19.000 -0.034 0.000 0.806 225 A HN 0.666 nan 8.150 nan 0.000 0.451 226 D N -1.286 119.065 120.400 -0.082 0.000 2.350 226 D HA 0.045 4.544 4.640 -0.236 0.000 0.213 226 D C -0.296 175.935 176.300 -0.114 0.000 1.031 226 D CA 0.589 54.540 54.000 -0.082 0.000 0.861 226 D CB 0.321 41.082 40.800 -0.065 0.000 0.926 226 D HN 0.396 nan 8.370 nan 0.000 0.520 227 D N 0.525 120.826 120.400 -0.165 0.000 3.118 227 D HA 0.120 4.619 4.640 -0.236 0.000 0.286 227 D C -2.654 173.422 176.300 -0.374 0.000 1.255 227 D CA -1.409 52.452 54.000 -0.231 0.000 0.748 227 D CB 1.128 41.794 40.800 -0.224 0.000 1.332 227 D HN -0.099 nan 8.370 nan 0.000 0.575 228 P HA 0.250 nan 4.420 nan 0.000 0.274 228 P C -0.101 176.886 177.300 -0.522 0.000 1.237 228 P CA -0.364 62.502 63.100 -0.390 0.000 0.793 228 P CB 0.712 32.287 31.700 -0.208 0.000 0.977 229 F N 0.427 120.084 119.950 -0.488 0.000 2.378 229 F HA 0.350 4.730 4.527 -0.245 0.000 0.319 229 F C 0.857 176.349 175.800 -0.514 0.000 1.155 229 F CA -0.180 57.435 58.000 -0.641 0.000 1.157 229 F CB 0.119 38.332 39.000 -1.312 0.000 1.252 229 F HN 0.092 nan 8.300 nan 0.000 0.550 230 L N 0.869 122.081 121.223 -0.018 0.000 2.365 230 L HA 0.815 5.014 4.340 -0.236 0.000 0.273 230 L C -0.483 176.541 176.870 0.257 0.000 1.000 230 L CA -0.213 54.689 54.840 0.103 0.000 0.819 230 L CB 1.815 43.920 42.059 0.077 0.000 1.284 230 L HN 0.578 nan 8.230 nan 0.000 0.418 231 G N 3.497 112.475 108.800 0.296 0.000 2.805 231 G HA2 0.484 4.303 3.960 -0.236 0.000 0.283 231 G HA3 0.484 4.303 3.960 -0.236 0.000 0.283 231 G C -2.282 172.772 174.900 0.257 0.000 1.508 231 G CA -0.277 44.984 45.100 0.267 0.000 1.042 231 G HN 0.578 nan 8.290 nan 0.000 0.543 232 Y N 2.245 122.600 120.300 0.092 0.000 2.433 232 Y HA 0.627 5.000 4.550 -0.295 0.000 0.337 232 Y C -1.733 174.228 175.900 0.102 0.000 1.026 232 Y CA -1.020 57.125 58.100 0.076 0.000 1.037 232 Y CB 2.649 41.125 38.460 0.027 0.000 1.245 232 Y HN 0.420 nan 8.280 nan 0.000 0.443 233 D N 5.893 125.916 120.400 -0.628 0.000 2.602 233 D HA 0.200 4.698 4.640 -0.236 0.000 0.245 233 D C 0.428 176.357 176.300 -0.617 0.000 1.325 233 D CA -0.400 53.365 54.000 -0.392 0.000 0.952 233 D CB 1.698 42.461 40.800 -0.062 0.000 1.317 233 D HN 0.901 nan 8.370 nan 0.000 0.577 234 R N 2.455 122.657 120.500 -0.497 0.000 2.105 234 R HA -0.125 4.074 4.340 -0.236 0.000 0.239 234 R C 1.217 177.476 176.300 -0.069 0.000 1.135 234 R CA 1.605 57.582 56.100 -0.206 0.000 0.967 234 R CB 0.370 30.772 30.300 0.169 0.000 0.861 234 R HN 0.437 nan 8.270 nan 0.000 0.442 235 E N -0.268 119.915 120.200 -0.027 0.000 2.166 235 E HA -0.048 4.161 4.350 -0.236 0.000 0.192 235 E C 1.966 178.568 176.600 0.002 0.000 0.967 235 E CA 0.656 57.070 56.400 0.024 0.000 0.840 235 E CB 0.221 29.962 29.700 0.069 0.000 0.795 235 E HN 0.398 nan 8.360 nan 0.000 0.470 236 L N 0.587 121.795 121.223 -0.024 0.000 2.416 236 L HA 0.117 4.316 4.340 -0.236 0.000 0.216 236 L C 0.911 177.769 176.870 -0.019 0.000 1.098 236 L CA -0.247 54.584 54.840 -0.015 0.000 0.840 236 L CB 0.167 42.229 42.059 0.004 0.000 0.981 236 L HN 0.055 nan 8.230 nan 0.000 0.462 237 L N 1.219 122.412 121.223 -0.049 0.000 2.410 237 L HA 0.329 4.527 4.340 -0.236 0.000 0.273 237 L C 0.281 177.149 176.870 -0.004 0.000 1.152 237 L CA 0.216 55.039 54.840 -0.027 0.000 0.855 237 L CB 0.930 42.947 42.059 -0.070 0.000 1.129 237 L HN -0.007 nan 8.230 nan 0.000 0.463 238 A N 7.018 129.846 122.820 0.013 0.000 3.159 238 A HA 0.556 4.734 4.320 -0.236 0.000 0.330 238 A C -2.527 175.072 177.584 0.025 0.000 1.032 238 A CA -1.104 50.944 52.037 0.018 0.000 0.841 238 A CB -0.500 18.506 19.000 0.010 0.000 1.093 238 A HN 0.570 nan 8.150 nan 0.000 0.478 239 P HA 0.101 nan 4.420 nan 0.000 0.268 239 P C 0.239 177.556 177.300 0.029 0.000 1.205 239 P CA 0.307 63.429 63.100 0.036 0.000 0.771 239 P CB 1.450 33.180 31.700 0.050 0.000 0.858 240 E N 0.792 121.007 120.200 0.024 0.000 2.256 240 E HA 0.035 4.243 4.350 -0.236 0.000 0.198 240 E C -0.189 176.422 176.600 0.019 0.000 0.908 240 E CA 0.595 57.007 56.400 0.019 0.000 0.915 240 E CB 0.189 29.898 29.700 0.014 0.000 0.890 240 E HN 0.464 nan 8.360 nan 0.000 0.484 241 D N 0.582 120.994 120.400 0.020 0.000 2.339 241 D HA 0.085 4.583 4.640 -0.236 0.000 0.245 241 D C -1.681 174.631 176.300 0.021 0.000 1.115 241 D CA -1.825 52.186 54.000 0.018 0.000 0.917 241 D CB 1.019 41.830 40.800 0.017 0.000 1.192 241 D HN -0.122 nan 8.370 nan 0.000 0.428 242 P HA -0.167 nan 4.420 nan 0.000 0.216 242 P C 0.855 178.169 177.300 0.022 0.000 1.153 242 P CA 1.687 64.799 63.100 0.020 0.000 0.858 242 P CB 0.216 31.926 31.700 0.016 0.000 0.789 243 A N -0.481 122.351 122.820 0.020 0.000 1.969 243 A HA -0.183 3.996 4.320 -0.236 0.000 0.218 243 A C 1.901 179.501 177.584 0.027 0.000 1.169 243 A CA 1.803 53.852 52.037 0.021 0.000 0.635 243 A CB -1.198 17.813 19.000 0.018 0.000 0.810 243 A HN 0.091 nan 8.150 nan 0.000 0.445 244 D N 0.045 120.462 120.400 0.029 0.000 2.117 244 D HA -0.098 4.401 4.640 -0.236 0.000 0.198 244 D C 1.887 178.214 176.300 0.046 0.000 0.982 244 D CA 1.251 55.273 54.000 0.037 0.000 0.828 244 D CB -0.251 40.571 40.800 0.036 0.000 0.967 244 D HN 0.464 nan 8.370 nan 0.000 0.464 245 K N 0.640 121.065 120.400 0.042 0.000 2.097 245 K HA -0.087 4.092 4.320 -0.236 0.000 0.205 245 K C 2.063 178.693 176.600 0.050 0.000 1.050 245 K CA 0.777 57.093 56.287 0.049 0.000 0.938 245 K CB 0.020 32.544 32.500 0.040 0.000 0.718 245 K HN 0.222 nan 8.250 nan 0.000 0.442 246 E N 0.507 120.730 120.200 0.039 0.000 2.072 246 E HA -0.164 4.044 4.350 -0.236 0.000 0.191 246 E C 2.073 178.695 176.600 0.036 0.000 0.985 246 E CA 0.982 57.402 56.400 0.035 0.000 0.801 246 E CB -0.056 29.660 29.700 0.026 0.000 0.750 246 E HN 0.306 nan 8.360 nan 0.000 0.452 247 A N 0.926 123.769 122.820 0.037 0.000 1.898 247 A HA -0.126 4.052 4.320 -0.236 0.000 0.216 247 A C 2.475 180.087 177.584 0.047 0.000 1.181 247 A CA 1.063 53.121 52.037 0.035 0.000 0.620 247 A CB -0.553 18.468 19.000 0.035 0.000 0.819 247 A HN 0.107 nan 8.150 nan 0.000 0.442 248 V N -0.172 119.785 119.914 0.072 0.000 2.427 248 V HA -0.209 3.770 4.120 -0.236 0.000 0.248 248 V C 3.022 179.178 176.094 0.105 0.000 1.051 248 V CA 1.751 64.121 62.300 0.116 0.000 1.048 248 V CB -1.121 30.795 31.823 0.155 0.000 0.666 248 V HN 0.606 nan 8.190 nan 0.000 0.456 249 A N 0.042 122.912 122.820 0.083 0.000 1.933 249 A HA -0.111 4.068 4.320 -0.236 0.000 0.218 249 A C 2.413 180.018 177.584 0.035 0.000 1.175 249 A CA 2.020 54.099 52.037 0.070 0.000 0.628 249 A CB -0.658 18.378 19.000 0.059 0.000 0.814 249 A HN 0.558 nan 8.150 nan 0.000 0.444 250 A N -0.466 122.367 122.820 0.021 0.000 1.898 250 A HA 0.009 4.188 4.320 -0.236 0.000 0.216 250 A C 2.116 179.682 177.584 -0.030 0.000 1.181 250 A CA 1.635 53.672 52.037 0.001 0.000 0.620 250 A CB -0.618 18.384 19.000 0.003 0.000 0.819 250 A HN 0.696 nan 8.150 nan 0.000 0.442 251 L N -0.041 121.156 121.223 -0.044 0.000 2.012 251 L HA -0.142 4.057 4.340 -0.236 0.000 0.210 251 L C 2.581 179.319 176.870 -0.220 0.000 1.073 251 L CA 2.691 57.460 54.840 -0.118 0.000 0.748 251 L CB -0.881 41.115 42.059 -0.105 0.000 0.891 251 L HN 0.348 nan 8.230 nan 0.000 0.431 252 S N -0.787 114.796 115.700 -0.196 0.000 2.359 252 S HA -0.313 4.015 4.470 -0.236 0.000 0.224 252 S C 2.228 176.786 174.600 -0.069 0.000 1.035 252 S CA 1.949 60.033 58.200 -0.193 0.000 1.018 252 S CB -0.407 62.827 63.200 0.056 0.000 0.876 252 S HN 0.564 nan 8.310 nan 0.000 0.448 253 K N 0.404 120.790 120.400 -0.023 0.000 2.026 253 K HA -0.042 4.137 4.320 -0.236 0.000 0.208 253 K C 2.215 178.808 176.600 -0.011 0.000 1.048 253 K CA 1.250 57.540 56.287 0.005 0.000 0.929 253 K CB -0.545 31.961 32.500 0.011 0.000 0.713 253 K HN 0.396 nan 8.250 nan 0.000 0.439 254 A N 1.284 124.078 122.820 -0.044 0.000 1.902 254 A HA -0.122 4.056 4.320 -0.236 0.000 0.217 254 A C 2.128 179.674 177.584 -0.063 0.000 1.181 254 A CA 1.319 53.328 52.037 -0.048 0.000 0.623 254 A CB -0.629 18.335 19.000 -0.061 0.000 0.818 254 A HN 0.325 nan 8.150 nan 0.000 0.443 255 L N -0.485 120.660 121.223 -0.130 0.000 2.046 255 L HA -0.209 3.990 4.340 -0.236 0.000 0.208 255 L C 2.133 179.002 176.870 -0.001 0.000 1.077 255 L CA 1.471 56.203 54.840 -0.179 0.000 0.747 255 L CB -0.671 41.134 42.059 -0.422 0.000 0.896 255 L HN 0.304 nan 8.230 nan 0.000 0.432 256 D N 0.112 120.572 120.400 0.099 0.000 2.117 256 D HA -0.190 4.308 4.640 -0.236 0.000 0.197 256 D C 2.069 178.441 176.300 0.120 0.000 0.987 256 D CA 1.195 55.316 54.000 0.203 0.000 0.829 256 D CB -0.080 40.810 40.800 0.150 0.000 0.961 256 D HN 0.396 nan 8.370 nan 0.000 0.460 257 E N -0.060 120.177 120.200 0.062 0.000 2.338 257 E HA -0.083 4.126 4.350 -0.236 0.000 0.197 257 E C 1.655 178.282 176.600 0.045 0.000 1.007 257 E CA 0.457 56.884 56.400 0.045 0.000 0.849 257 E CB 0.345 30.059 29.700 0.024 0.000 0.774 257 E HN 0.243 nan 8.360 nan 0.000 0.506 258 V N -2.274 117.666 119.914 0.044 0.000 3.319 258 V HA 0.177 4.155 4.120 -0.236 0.000 0.317 258 V C 0.518 176.656 176.094 0.073 0.000 1.411 258 V CA -0.479 61.847 62.300 0.042 0.000 1.112 258 V CB 0.264 32.095 31.823 0.014 0.000 1.031 258 V HN -0.144 nan 8.190 nan 0.000 0.448 259 T N 2.948 117.575 114.554 0.122 0.000 2.934 259 T HA 0.174 4.383 4.350 -0.236 0.000 0.306 259 T C -0.004 174.766 174.700 0.117 0.000 1.042 259 T CA 0.888 63.102 62.100 0.189 0.000 1.145 259 T CB 0.282 69.303 68.868 0.255 0.000 0.982 259 T HN 0.724 nan 8.240 nan 0.000 0.544 260 E N 0.830 121.091 120.200 0.103 0.000 2.212 260 E HA 0.597 4.806 4.350 -0.236 0.000 0.268 260 E C -0.782 175.821 176.600 0.004 0.000 0.902 260 E CA -0.950 55.484 56.400 0.057 0.000 0.779 260 E CB 1.930 31.674 29.700 0.074 0.000 1.172 260 E HN 0.641 nan 8.360 nan 0.000 0.409 261 A N 2.273 125.083 122.820 -0.017 0.000 2.318 261 A HA 0.591 4.770 4.320 -0.236 0.000 0.324 261 A C -0.764 176.766 177.584 -0.090 0.000 1.170 261 A CA -0.586 51.396 52.037 -0.092 0.000 0.810 261 A CB 1.010 19.943 19.000 -0.111 0.000 1.198 261 A HN 0.352 nan 8.150 nan 0.000 0.484 262 V N 2.868 122.685 119.914 -0.161 0.000 2.444 262 V HA 0.273 4.252 4.120 -0.236 0.000 0.294 262 V C -1.338 174.667 176.094 -0.149 0.000 1.022 262 V CA -0.352 61.893 62.300 -0.092 0.000 0.850 262 V CB 1.214 32.981 31.823 -0.094 0.000 0.992 262 V HN 0.788 nan 8.190 nan 0.000 0.426 263 Y N 4.993 125.281 120.300 -0.021 0.000 2.477 263 Y HA 0.447 4.862 4.550 -0.226 0.000 0.349 263 Y C 0.456 176.335 175.900 -0.036 0.000 0.977 263 Y CA -0.398 57.684 58.100 -0.030 0.000 1.214 263 Y CB 0.869 39.313 38.460 -0.026 0.000 1.124 263 Y HN 0.456 nan 8.280 nan 0.000 0.521 264 L N 5.366 126.622 121.223 0.055 0.000 2.410 264 L HA 0.157 4.355 4.340 -0.236 0.000 0.273 264 L C 0.309 177.192 176.870 0.022 0.000 1.144 264 L CA 0.098 54.951 54.840 0.021 0.000 0.863 264 L CB 0.267 42.316 42.059 -0.016 0.000 1.140 264 L HN 0.646 nan 8.230 nan 0.000 0.463 265 E N 4.473 124.681 120.200 0.014 0.000 2.281 265 E HA 0.565 4.774 4.350 -0.236 0.000 0.262 265 E C -2.734 173.857 176.600 -0.015 0.000 0.933 265 E CA -2.769 53.629 56.400 -0.003 0.000 0.809 265 E CB 1.353 31.053 29.700 -0.001 0.000 1.242 265 E HN 0.200 nan 8.360 nan 0.000 0.418 266 P HA 0.037 nan 4.420 nan 0.000 0.262 266 P C 0.485 177.772 177.300 -0.022 0.000 1.182 266 P CA 1.671 64.754 63.100 -0.028 0.000 0.761 266 P CB 0.500 32.183 31.700 -0.029 0.000 0.795 267 G N 1.825 110.612 108.800 -0.022 0.000 2.194 267 G HA2 -0.174 3.644 3.960 -0.236 0.000 0.236 267 G HA3 -0.174 3.644 3.960 -0.236 0.000 0.236 267 G C -0.120 174.774 174.900 -0.009 0.000 0.987 267 G CA -0.355 44.735 45.100 -0.015 0.000 0.635 267 G HN 0.488 nan 8.290 nan 0.000 0.520 268 D N 0.008 120.403 120.400 -0.008 0.000 2.264 268 D HA 0.622 5.121 4.640 -0.236 0.000 0.249 268 D C 0.165 176.461 176.300 -0.006 0.000 1.070 268 D CA -0.011 53.985 54.000 -0.006 0.000 0.912 268 D CB 1.833 42.631 40.800 -0.002 0.000 1.193 268 D HN 0.316 nan 8.370 nan 0.000 0.427 269 L N 2.811 124.026 121.223 -0.012 0.000 2.446 269 L HA 0.341 4.540 4.340 -0.236 0.000 0.268 269 L C -1.736 175.111 176.870 -0.038 0.000 0.975 269 L CA -0.919 53.910 54.840 -0.019 0.000 0.848 269 L CB 1.327 43.376 42.059 -0.017 0.000 1.225 269 L HN 0.158 nan 8.230 nan 0.000 0.410 270 L N 6.312 127.512 121.223 -0.039 0.000 2.275 270 L HA 0.562 4.760 4.340 -0.236 0.000 0.288 270 L C -0.771 176.059 176.870 -0.065 0.000 1.046 270 L CA 0.095 54.907 54.840 -0.047 0.000 0.805 270 L CB 1.297 43.331 42.059 -0.041 0.000 1.193 270 L HN 0.472 nan 8.230 nan 0.000 0.426 271 I N 6.193 126.701 120.570 -0.102 0.000 2.328 271 I HA 0.311 4.340 4.170 -0.236 0.000 0.287 271 I C -0.604 175.526 176.117 0.021 0.000 1.012 271 I CA -0.717 60.524 61.300 -0.098 0.000 1.195 271 I CB 1.418 39.267 38.000 -0.252 0.000 1.350 271 I HN 0.246 nan 8.210 nan 0.000 0.464 272 V N 5.039 125.019 119.914 0.110 0.000 2.407 272 V HA 0.116 4.095 4.120 -0.236 0.000 0.278 272 V C 0.254 176.561 176.094 0.356 0.000 1.037 272 V CA -0.535 61.877 62.300 0.187 0.000 0.900 272 V CB 1.546 33.374 31.823 0.008 0.000 0.983 272 V HN 0.629 nan 8.190 nan 0.000 0.459 273 D N 4.099 124.770 120.400 0.451 0.000 2.367 273 D HA -0.011 4.488 4.640 -0.236 0.000 0.255 273 D C 0.954 177.332 176.300 0.130 0.000 1.300 273 D CA 0.215 54.419 54.000 0.339 0.000 0.959 273 D CB 0.222 41.182 40.800 0.267 0.000 1.064 273 D HN 0.557 nan 8.370 nan 0.000 0.509 274 N N 2.600 121.276 118.700 -0.039 0.000 2.521 274 N HA -0.067 4.532 4.740 -0.236 0.000 0.188 274 N C 0.395 175.957 175.510 0.086 0.000 1.146 274 N CA 0.447 53.484 53.050 -0.022 0.000 0.893 274 N CB -0.008 38.414 38.487 -0.107 0.000 0.975 274 N HN 0.268 nan 8.380 nan 0.000 0.451 275 F N -0.613 119.332 119.950 -0.009 0.000 2.695 275 F HA 0.375 4.749 4.527 -0.255 0.000 0.303 275 F C 1.275 177.164 175.800 0.149 0.000 1.091 275 F CA -0.002 58.012 58.000 0.024 0.000 1.300 275 F CB 0.322 39.224 39.000 -0.165 0.000 1.071 275 F HN 0.030 nan 8.300 nan 0.000 0.578 276 R N -0.831 119.831 120.500 0.270 0.000 2.541 276 R HA 0.183 4.382 4.340 -0.236 0.000 0.332 276 R C 0.020 176.385 176.300 0.108 0.000 0.951 276 R CA 0.381 56.584 56.100 0.172 0.000 1.136 276 R CB 0.952 31.332 30.300 0.134 0.000 1.449 276 R HN 0.188 nan 8.270 nan 0.000 0.531 277 T N -2.538 112.088 114.554 0.121 0.000 2.923 277 T HA 0.320 4.529 4.350 -0.236 0.000 0.311 277 T C -0.582 174.163 174.700 0.076 0.000 1.183 277 T CA -0.550 61.598 62.100 0.081 0.000 1.020 277 T CB 2.665 71.615 68.868 0.138 0.000 1.165 277 T HN -0.154 nan 8.240 nan 0.000 0.482 278 T N 1.786 116.315 114.554 -0.040 0.000 2.925 278 T HA 0.650 4.858 4.350 -0.236 0.000 0.285 278 T C -0.903 173.820 174.700 0.038 0.000 1.021 278 T CA -0.544 61.519 62.100 -0.062 0.000 1.042 278 T CB 0.532 69.306 68.868 -0.156 0.000 1.037 278 T HN 0.941 nan 8.240 nan 0.000 0.481 279 H N 0.195 119.285 119.070 0.033 0.000 2.946 279 H HA 0.870 5.400 4.556 -0.044 0.000 0.365 279 H C -1.218 174.216 175.328 0.177 0.000 1.197 279 H CA -1.114 55.023 56.048 0.148 0.000 1.131 279 H CB 1.432 31.189 29.762 -0.008 0.000 1.849 279 H HN 0.810 nan 8.280 nan 0.000 0.555 280 A N 1.183 124.141 122.820 0.231 0.000 2.581 280 A HA 0.656 4.834 4.320 -0.236 0.000 0.290 280 A C -1.303 176.332 177.584 0.086 0.000 1.119 280 A CA -0.948 51.138 52.037 0.082 0.000 0.670 280 A CB 2.270 21.109 19.000 -0.270 0.000 1.280 280 A HN 0.743 nan 8.150 nan 0.000 0.425 281 R N 0.580 121.119 120.500 0.065 0.000 2.564 281 R HA 0.546 4.744 4.340 -0.236 0.000 0.284 281 R C -0.451 175.875 176.300 0.044 0.000 1.031 281 R CA 0.331 56.467 56.100 0.060 0.000 0.904 281 R CB 1.822 32.202 30.300 0.133 0.000 1.199 281 R HN 1.127 nan 8.270 nan 0.000 0.443 282 T N 1.271 115.834 114.554 0.014 0.000 2.816 282 T HA 0.453 4.662 4.350 -0.236 0.000 0.282 282 T C -2.382 172.395 174.700 0.129 0.000 0.993 282 T CA -1.537 60.579 62.100 0.028 0.000 0.994 282 T CB 1.146 70.003 68.868 -0.019 0.000 1.025 282 T HN 0.291 nan 8.240 nan 0.000 0.529 283 P HA 0.404 nan 4.420 nan 0.000 0.272 283 P C -0.861 176.597 177.300 0.263 0.000 1.223 283 P CA -0.330 62.846 63.100 0.127 0.000 0.784 283 P CB 0.112 31.840 31.700 0.048 0.000 0.923 284 F N -2.117 117.840 119.950 0.012 0.000 2.686 284 F HA 0.650 5.032 4.527 -0.242 0.000 0.311 284 F C -1.211 174.577 175.800 -0.021 0.000 1.128 284 F CA -0.995 57.009 58.000 0.008 0.000 0.946 284 F CB 0.912 39.924 39.000 0.020 0.000 1.336 284 F HN -0.017 nan 8.300 nan 0.000 0.457 285 S N 2.904 118.617 115.700 0.023 0.000 2.520 285 S HA 0.526 4.854 4.470 -0.236 0.000 0.324 285 S C -2.643 171.857 174.600 -0.166 0.000 1.069 285 S CA -1.069 57.048 58.200 -0.139 0.000 1.121 285 S CB 0.744 63.902 63.200 -0.070 0.000 0.971 285 S HN 0.398 nan 8.310 nan 0.000 0.463 286 P HA 0.287 nan 4.420 nan 0.000 0.270 286 P C 0.389 177.216 177.300 -0.787 0.000 1.223 286 P CA -0.392 62.323 63.100 -0.642 0.000 0.785 286 P CB 0.676 31.548 31.700 -1.379 0.000 0.923 287 R N 0.152 120.292 120.500 -0.600 0.000 2.335 287 R HA 0.124 4.323 4.340 -0.236 0.000 0.210 287 R C -0.111 176.046 176.300 -0.237 0.000 0.892 287 R CA -0.012 55.817 56.100 -0.452 0.000 1.048 287 R CB 0.001 30.023 30.300 -0.464 0.000 1.067 287 R HN 0.597 nan 8.270 nan 0.000 0.524 288 W N 2.112 123.454 121.300 0.070 0.000 5.361 288 W HA -0.193 4.324 4.660 -0.238 0.000 0.385 288 W C -0.086 176.457 176.519 0.041 0.000 1.458 288 W CA 0.382 57.755 57.345 0.047 0.000 0.922 288 W CB -1.751 27.722 29.460 0.021 0.000 2.606 288 W HN 0.316 nan 8.180 nan 0.000 1.450 289 D N -0.988 119.528 120.400 0.194 0.000 2.469 289 D HA 0.322 4.820 4.640 -0.236 0.000 0.215 289 D C 1.707 178.083 176.300 0.126 0.000 1.154 289 D CA 0.406 54.491 54.000 0.142 0.000 0.832 289 D CB 0.079 40.948 40.800 0.115 0.000 1.008 289 D HN 0.439 nan 8.370 nan 0.000 0.506 290 G N 1.035 109.907 108.800 0.119 0.000 2.176 290 G HA2 -0.270 3.548 3.960 -0.236 0.000 0.253 290 G HA3 -0.270 3.548 3.960 -0.236 0.000 0.253 290 G C 0.755 175.693 174.900 0.062 0.000 0.979 290 G CA 0.252 45.390 45.100 0.063 0.000 0.641 290 G HN 0.350 nan 8.290 nan 0.000 0.530 291 K N 0.843 121.306 120.400 0.105 0.000 2.592 291 K HA 0.195 4.373 4.320 -0.236 0.000 0.203 291 K C -0.119 176.464 176.600 -0.029 0.000 1.070 291 K CA -0.429 55.895 56.287 0.062 0.000 1.062 291 K CB 0.857 33.399 32.500 0.070 0.000 0.814 291 K HN 0.358 nan 8.250 nan 0.000 0.502 292 D N 1.892 122.333 120.400 0.067 0.000 2.354 292 D HA -0.014 4.484 4.640 -0.236 0.000 0.238 292 D C 0.579 176.909 176.300 0.051 0.000 1.250 292 D CA 0.140 54.184 54.000 0.073 0.000 0.911 292 D CB 0.812 41.705 40.800 0.155 0.000 1.163 292 D HN -0.040 nan 8.370 nan 0.000 0.456 293 R N 0.255 120.780 120.500 0.042 0.000 2.566 293 R HA -0.088 4.111 4.340 -0.236 0.000 0.273 293 R C -0.946 175.477 176.300 0.204 0.000 0.981 293 R CA 0.413 56.524 56.100 0.018 0.000 1.091 293 R CB 0.302 30.479 30.300 -0.207 0.000 0.924 293 R HN 0.394 nan 8.270 nan 0.000 0.411 294 W N 7.539 128.807 121.300 -0.053 0.000 2.835 294 W HA 0.314 4.830 4.660 -0.240 0.000 0.326 294 W C -2.012 174.409 176.519 -0.164 0.000 1.024 294 W CA -0.960 56.348 57.345 -0.061 0.000 1.267 294 W CB 0.399 29.823 29.460 -0.060 0.000 1.267 294 W HN 0.449 nan 8.180 nan 0.000 0.412 295 L N 4.743 126.045 121.223 0.131 0.000 2.332 295 L HA 0.557 4.756 4.340 -0.236 0.000 0.269 295 L C -0.402 176.334 176.870 -0.223 0.000 1.016 295 L CA -1.310 53.478 54.840 -0.087 0.000 0.809 295 L CB 1.722 43.793 42.059 0.020 0.000 1.280 295 L HN 0.257 nan 8.230 nan 0.000 0.447 296 H N 0.241 119.362 119.070 0.086 0.000 2.489 296 H HA 0.553 4.968 4.556 -0.236 0.000 0.343 296 H C -0.922 174.437 175.328 0.052 0.000 1.086 296 H CA -0.662 55.463 56.048 0.129 0.000 1.198 296 H CB 1.788 31.613 29.762 0.104 0.000 1.490 296 H HN 0.355 nan 8.280 nan 0.000 0.504 297 R N 2.823 123.387 120.500 0.105 0.000 2.562 297 R HA 0.633 4.832 4.340 -0.236 0.000 0.298 297 R C -1.286 174.803 176.300 -0.351 0.000 0.961 297 R CA -0.921 55.116 56.100 -0.104 0.000 0.881 297 R CB 1.185 31.428 30.300 -0.094 0.000 1.159 297 R HN 0.532 nan 8.270 nan 0.000 0.450 298 V N 0.828 120.488 119.914 -0.423 0.000 3.130 298 V HA 0.638 4.617 4.120 -0.236 0.000 0.310 298 V C -1.706 174.123 176.094 -0.441 0.000 1.158 298 V CA -0.979 61.001 62.300 -0.533 0.000 1.029 298 V CB 1.900 33.470 31.823 -0.421 0.000 1.057 298 V HN 0.657 nan 8.190 nan 0.000 0.436 299 Y N 2.314 122.559 120.300 -0.093 0.000 2.364 299 Y HA 0.787 5.190 4.550 -0.245 0.000 0.340 299 Y C -0.060 175.805 175.900 -0.060 0.000 0.975 299 Y CA -1.656 56.436 58.100 -0.013 0.000 1.089 299 Y CB 1.838 40.382 38.460 0.140 0.000 1.192 299 Y HN 0.479 nan 8.280 nan 0.000 0.454 300 I N 3.962 124.595 120.570 0.105 0.000 2.406 300 I HA 0.436 4.465 4.170 -0.236 0.000 0.290 300 I C -0.074 176.054 176.117 0.018 0.000 0.999 300 I CA -1.083 60.228 61.300 0.018 0.000 1.124 300 I CB 1.658 39.684 38.000 0.043 0.000 1.289 300 I HN 0.569 nan 8.210 nan 0.000 0.441 301 R N 3.325 123.833 120.500 0.013 0.000 2.486 301 R HA 0.698 4.897 4.340 -0.236 0.000 0.286 301 R C 0.181 176.487 176.300 0.010 0.000 0.999 301 R CA -0.409 55.685 56.100 -0.010 0.000 0.993 301 R CB 2.090 32.398 30.300 0.012 0.000 1.084 301 R HN 0.803 nan 8.270 nan 0.000 0.487 302 T N -3.066 111.485 114.554 -0.005 0.000 2.742 302 T HA 0.214 4.422 4.350 -0.236 0.000 0.282 302 T C 0.248 174.969 174.700 0.035 0.000 1.025 302 T CA -0.895 61.224 62.100 0.031 0.000 1.020 302 T CB 1.319 70.214 68.868 0.045 0.000 1.317 302 T HN 0.315 nan 8.240 nan 0.000 0.538 303 D N -0.267 120.160 120.400 0.044 0.000 2.347 303 D HA 0.042 4.541 4.640 -0.236 0.000 0.215 303 D C 0.957 177.282 176.300 0.042 0.000 0.976 303 D CA 0.327 54.350 54.000 0.038 0.000 0.884 303 D CB -0.088 40.734 40.800 0.037 0.000 0.915 303 D HN 0.427 nan 8.370 nan 0.000 0.526 304 R N 1.493 122.028 120.500 0.058 0.000 2.538 304 R HA -0.081 4.117 4.340 -0.236 0.000 0.282 304 R C 0.147 176.460 176.300 0.021 0.000 1.009 304 R CA 0.052 56.192 56.100 0.067 0.000 1.063 304 R CB 0.077 30.446 30.300 0.115 0.000 0.945 304 R HN -0.110 nan 8.270 nan 0.000 0.414 305 N N 2.587 121.266 118.700 -0.036 0.000 2.710 305 N HA -0.217 4.381 4.740 -0.236 0.000 0.249 305 N C 0.512 175.959 175.510 -0.105 0.000 1.059 305 N CA 1.670 54.648 53.050 -0.119 0.000 0.720 305 N CB -1.274 36.994 38.487 -0.365 0.000 0.983 305 N HN 0.981 nan 8.380 nan 0.000 0.544 306 G N -1.534 107.234 108.800 -0.052 0.000 2.175 306 G HA2 -0.360 3.459 3.960 -0.236 0.000 0.244 306 G HA3 -0.360 3.459 3.960 -0.236 0.000 0.244 306 G C 0.762 175.642 174.900 -0.033 0.000 0.982 306 G CA 0.591 45.658 45.100 -0.056 0.000 0.641 306 G HN 0.517 nan 8.290 nan 0.000 0.527 307 Q N -0.734 119.066 119.800 0.000 0.000 2.187 307 Q HA 0.297 4.496 4.340 -0.236 0.000 0.199 307 Q C 1.036 177.044 176.000 0.012 0.000 0.957 307 Q CA 0.812 56.630 55.803 0.026 0.000 0.857 307 Q CB 0.225 29.000 28.738 0.062 0.000 0.929 307 Q HN 0.609 nan 8.270 nan 0.000 0.453 308 L N -0.187 121.041 121.223 0.008 0.000 2.386 308 L HA 0.306 4.504 4.340 -0.236 0.000 0.271 308 L C 0.255 177.125 176.870 0.001 0.000 0.993 308 L CA -0.430 54.413 54.840 0.006 0.000 0.819 308 L CB 2.076 44.142 42.059 0.010 0.000 1.294 308 L HN -0.037 nan 8.230 nan 0.000 0.414 309 S N -0.429 115.271 115.700 -0.000 0.000 2.666 309 S HA 0.579 4.907 4.470 -0.236 0.000 0.239 309 S C 0.389 174.988 174.600 -0.002 0.000 1.031 309 S CA 0.019 58.218 58.200 -0.003 0.000 1.015 309 S CB 1.011 64.208 63.200 -0.005 0.000 0.981 309 S HN 1.097 nan 8.310 nan 0.000 0.547 310 G N -0.607 108.193 108.800 -0.001 0.000 2.653 310 G HA2 0.484 4.303 3.960 -0.236 0.000 0.656 310 G HA3 0.484 4.303 3.960 -0.236 0.000 0.656 310 G C 0.480 175.377 174.900 -0.004 0.000 1.419 310 G CA -0.172 44.927 45.100 -0.002 0.000 0.862 310 G HN 1.514 nan 8.290 nan 0.000 0.639 311 G N 0.142 108.938 108.800 -0.008 0.000 2.179 311 G HA2 -0.123 3.695 3.960 -0.236 0.000 0.260 311 G HA3 -0.123 3.695 3.960 -0.236 0.000 0.260 311 G C 0.319 175.212 174.900 -0.012 0.000 0.977 311 G CA 1.194 46.286 45.100 -0.014 0.000 0.641 311 G HN 1.283 nan 8.290 nan 0.000 0.533 312 E N 0.422 120.622 120.200 -0.001 0.000 2.398 312 E HA 0.626 4.835 4.350 -0.236 0.000 0.263 312 E C 0.915 177.526 176.600 0.019 0.000 1.046 312 E CA 0.271 56.679 56.400 0.015 0.000 0.908 312 E CB 0.510 30.222 29.700 0.019 0.000 0.963 312 E HN 0.455 nan 8.360 nan 0.000 0.431 313 R N 0.725 121.261 120.500 0.060 0.000 2.807 313 R HA 0.609 4.807 4.340 -0.236 0.000 0.276 313 R C -0.962 175.451 176.300 0.189 0.000 0.979 313 R CA -1.250 54.909 56.100 0.099 0.000 0.928 313 R CB 1.937 32.283 30.300 0.077 0.000 1.191 313 R HN 0.585 nan 8.270 nan 0.000 0.471 314 A N 0.709 123.634 122.820 0.175 0.000 2.522 314 A HA 0.416 4.594 4.320 -0.236 0.000 0.256 314 A C 1.117 178.826 177.584 0.209 0.000 1.086 314 A CA 1.170 53.327 52.037 0.200 0.000 0.763 314 A CB -0.414 18.706 19.000 0.200 0.000 1.024 314 A HN 0.970 nan 8.150 nan 0.000 0.502 315 G N 2.383 111.255 108.800 0.119 0.000 2.231 315 G HA2 -0.161 3.658 3.960 -0.236 0.000 0.206 315 G HA3 -0.161 3.658 3.960 -0.236 0.000 0.206 315 G C -0.061 174.789 174.900 -0.082 0.000 0.996 315 G CA 0.089 45.130 45.100 -0.099 0.000 0.645 315 G HN 0.749 nan 8.290 nan 0.000 0.498 316 D N 0.256 120.748 120.400 0.153 0.000 2.400 316 D HA 0.444 4.942 4.640 -0.236 0.000 0.238 316 D C 0.434 176.754 176.300 0.033 0.000 1.157 316 D CA 0.402 54.496 54.000 0.156 0.000 0.889 316 D CB 1.671 42.557 40.800 0.144 0.000 1.199 316 D HN 0.233 nan 8.370 nan 0.000 0.436 317 V N 1.945 121.883 119.914 0.039 0.000 2.444 317 V HA 0.335 4.314 4.120 -0.236 0.000 0.294 317 V C 0.127 176.221 176.094 0.001 0.000 1.022 317 V CA -0.836 61.465 62.300 0.002 0.000 0.850 317 V CB 1.603 33.460 31.823 0.057 0.000 0.992 317 V HN 0.401 nan 8.190 nan 0.000 0.426 318 V N 2.430 122.297 119.914 -0.078 0.000 2.732 318 V HA 1.023 5.002 4.120 -0.236 0.000 0.310 318 V C 0.328 176.517 176.094 0.159 0.000 1.053 318 V CA -0.595 61.705 62.300 -0.000 0.000 0.957 318 V CB 1.651 33.425 31.823 -0.082 0.000 1.018 318 V HN 0.990 nan 8.190 nan 0.000 0.452 319 A N 3.262 126.204 122.820 0.203 0.000 2.271 319 A HA 0.725 4.904 4.320 -0.236 0.000 0.288 319 A C -0.499 177.313 177.584 0.381 0.000 1.094 319 A CA -0.614 51.593 52.037 0.284 0.000 0.828 319 A CB 0.621 19.731 19.000 0.184 0.000 1.091 319 A HN 1.196 nan 8.150 nan 0.000 0.493 320 F N 0.959 121.030 119.950 0.201 0.000 2.427 320 F HA 0.471 4.853 4.527 -0.242 0.000 0.352 320 F C 0.024 175.751 175.800 -0.122 0.000 1.100 320 F CA 0.525 58.494 58.000 -0.052 0.000 1.191 320 F CB 0.865 39.893 39.000 0.046 0.000 1.128 320 F HN 0.418 nan 8.300 nan 0.000 0.533 321 T N 7.823 121.780 114.554 -0.995 0.000 2.881 321 T HA 0.322 4.531 4.350 -0.236 0.000 0.291 321 T C -2.742 171.239 174.700 -1.198 0.000 0.990 321 T CA -1.213 60.361 62.100 -0.876 0.000 0.976 321 T CB 1.741 70.401 68.868 -0.347 0.000 0.970 321 T HN 0.343 nan 8.240 nan 0.000 0.438 322 P HA 0.258 nan 4.420 nan 0.000 0.275 322 P C -0.252 176.882 177.300 -0.277 0.000 1.228 322 P CA -0.631 62.134 63.100 -0.560 0.000 0.786 322 P CB 0.877 32.436 31.700 -0.235 0.000 0.927 323 R N 0.755 121.166 120.500 -0.147 0.000 2.623 323 R HA 0.465 4.664 4.340 -0.236 0.000 0.271 323 R C 0.934 177.180 176.300 -0.090 0.000 1.043 323 R CA 0.556 56.586 56.100 -0.116 0.000 1.083 323 R CB 0.077 30.317 30.300 -0.100 0.000 0.974 323 R HN 0.681 nan 8.270 nan 0.000 0.436 324 G N 0.000 108.744 108.800 -0.093 0.000 5.446 324 G HA2 0.000 3.819 3.960 -0.236 0.000 0.244 324 G HA3 0.000 3.819 3.960 -0.236 0.000 0.244 324 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925