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 2e75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVYDWFQE RLEIQALADD VTSKYVPPHV NIFYCLGGIT LTCFLIQFAT DATA SEQUENCE GFAMTFYYKP TVTEAYASVQ YIMNEVSFGW LIRSIHRWSA SMMVLMMILH DATA SEQUENCE VFRVYLTGGF KKPRELTWIS GVILAVITVS FGVTGYSLPW DQVGYWAVKI DATA SEQUENCE VSGVPEAIPV VGVLISDLLR GGSSVGQATL TRYYSAHTFV LPWLIAVFML DATA SEQUENCE LHFLMIRKQG ISGPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 A N 0.738 123.590 122.820 0.053 0.000 3.949 2 A HA 0.013 4.333 4.320 0.001 0.000 0.177 2 A C 0.064 177.717 177.584 0.114 0.000 2.198 2 A CA 0.300 52.379 52.037 0.069 0.000 1.538 2 A CB -1.430 17.599 19.000 0.049 0.000 0.366 2 A HN 1.002 nan 8.150 nan 0.000 0.569 3 N N 0.276 119.047 118.700 0.119 0.000 2.843 3 N HA -0.158 4.583 4.740 0.001 0.000 0.303 3 N C 1.237 176.907 175.510 0.268 0.000 1.092 3 N CA 1.028 54.182 53.050 0.172 0.000 0.802 3 N CB -0.648 37.935 38.487 0.159 0.000 0.984 3 N HN 0.836 nan 8.380 nan 0.000 0.595 4 V N 2.946 123.005 119.914 0.242 0.000 2.222 4 V HA -0.387 3.734 4.120 0.001 0.000 0.252 4 V C 1.855 178.255 176.094 0.510 0.000 1.060 4 V CA 2.533 65.027 62.300 0.324 0.000 1.027 4 V CB -1.068 30.887 31.823 0.219 0.000 0.644 4 V HN 0.803 nan 8.190 nan 0.000 0.448 5 Y N 1.281 121.721 120.300 0.234 0.000 1.967 5 Y HA -0.416 4.135 4.550 0.001 0.000 0.255 5 Y C 2.561 178.647 175.900 0.310 0.000 1.197 5 Y CA 2.538 60.765 58.100 0.212 0.000 1.088 5 Y CB -0.731 37.791 38.460 0.104 0.000 0.917 5 Y HN 0.419 nan 8.280 nan 0.000 0.497 6 D N -0.797 119.946 120.400 0.570 0.000 2.116 6 D HA -0.301 4.340 4.640 0.001 0.000 0.193 6 D C 1.785 178.210 176.300 0.209 0.000 0.998 6 D CA 1.829 56.050 54.000 0.368 0.000 0.836 6 D CB -1.043 39.947 40.800 0.316 0.000 0.951 6 D HN 0.610 nan 8.370 nan 0.000 0.449 7 W N 1.165 122.535 121.300 0.116 0.000 2.286 7 W HA -0.364 4.296 4.660 0.001 0.000 0.341 7 W C 2.339 178.796 176.519 -0.103 0.000 1.359 7 W CA 2.173 59.515 57.345 -0.005 0.000 1.269 7 W CB -1.012 28.432 29.460 -0.026 0.000 1.123 7 W HN -0.080 nan 8.180 nan 0.000 0.467 8 F N -0.189 119.956 119.950 0.325 0.000 2.065 8 F HA -0.345 4.183 4.527 0.001 0.000 0.298 8 F C 2.647 178.357 175.800 -0.150 0.000 1.112 8 F CA 2.283 60.334 58.000 0.086 0.000 1.212 8 F CB -1.609 37.428 39.000 0.061 0.000 0.975 8 F HN -0.030 nan 8.300 nan 0.000 0.476 9 Q N 0.820 120.595 119.800 -0.043 0.000 2.133 9 Q HA -0.245 4.096 4.340 0.001 0.000 0.208 9 Q C 1.897 177.838 176.000 -0.098 0.000 0.991 9 Q CA 2.157 57.858 55.803 -0.169 0.000 0.867 9 Q CB -0.407 28.151 28.738 -0.301 0.000 0.911 9 Q HN 0.523 nan 8.270 nan 0.000 0.417 10 E N -0.418 119.709 120.200 -0.121 0.000 2.033 10 E HA -0.237 4.114 4.350 0.001 0.000 0.199 10 E C 2.131 178.640 176.600 -0.153 0.000 1.011 10 E CA 1.408 57.726 56.400 -0.138 0.000 0.815 10 E CB -0.175 29.397 29.700 -0.214 0.000 0.755 10 E HN 0.356 nan 8.360 nan 0.000 0.451 11 R N 0.176 120.537 120.500 -0.231 0.000 2.072 11 R HA -0.067 4.273 4.340 0.001 0.000 0.221 11 R C 2.415 178.643 176.300 -0.119 0.000 1.166 11 R CA 0.806 56.768 56.100 -0.229 0.000 0.917 11 R CB -0.786 29.276 30.300 -0.397 0.000 0.815 11 R HN 0.111 nan 8.270 nan 0.000 0.444 12 L N 0.840 122.019 121.223 -0.073 0.000 2.072 12 L HA -0.005 4.335 4.340 0.001 0.000 0.205 12 L C 0.744 177.614 176.870 -0.000 0.000 1.079 12 L CA 1.439 56.282 54.840 0.006 0.000 0.752 12 L CB -0.672 41.454 42.059 0.113 0.000 0.906 12 L HN 0.462 nan 8.230 nan 0.000 0.436 13 E N -1.294 118.895 120.200 -0.017 0.000 2.847 13 E HA -0.181 4.169 4.350 0.001 0.000 0.315 13 E C 1.194 177.774 176.600 -0.034 0.000 0.937 13 E CA 0.026 56.407 56.400 -0.031 0.000 0.998 13 E CB -1.213 28.477 29.700 -0.017 0.000 1.457 13 E HN 0.110 nan 8.360 nan 0.000 0.398 14 I N 0.937 121.470 120.570 -0.062 0.000 2.229 14 I HA -0.301 3.870 4.170 0.001 0.000 0.250 14 I C 2.634 178.715 176.117 -0.060 0.000 1.096 14 I CA 2.274 63.522 61.300 -0.086 0.000 1.358 14 I CB -0.679 37.201 38.000 -0.199 0.000 1.047 14 I HN 0.325 nan 8.210 nan 0.000 0.422 15 Q N 0.437 120.202 119.800 -0.058 0.000 2.226 15 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 15 Q C 2.129 178.148 176.000 0.032 0.000 0.975 15 Q CA 2.004 57.829 55.803 0.036 0.000 0.866 15 Q CB -0.222 28.585 28.738 0.115 0.000 0.915 15 Q HN 0.528 nan 8.270 nan 0.000 0.440 16 A N -0.180 122.647 122.820 0.012 0.000 1.935 16 A HA -0.005 4.316 4.320 0.001 0.000 0.214 16 A C 1.869 179.457 177.584 0.006 0.000 1.178 16 A CA 0.642 52.687 52.037 0.013 0.000 0.640 16 A CB -0.606 18.400 19.000 0.009 0.000 0.825 16 A HN 0.442 nan 8.150 nan 0.000 0.447 17 L N 0.166 121.389 121.223 -0.000 0.000 2.010 17 L HA -0.305 4.036 4.340 0.001 0.000 0.219 17 L C 2.776 179.642 176.870 -0.006 0.000 1.077 17 L CA 2.744 57.580 54.840 -0.006 0.000 0.773 17 L CB -1.355 40.696 42.059 -0.014 0.000 0.892 17 L HN 0.442 nan 8.230 nan 0.000 0.436 18 A N -0.576 122.245 122.820 0.002 0.000 1.877 18 A HA -0.219 4.102 4.320 0.001 0.000 0.216 18 A C 1.814 179.395 177.584 -0.004 0.000 1.186 18 A CA 1.711 53.750 52.037 0.004 0.000 0.620 18 A CB -0.592 18.426 19.000 0.030 0.000 0.822 18 A HN 0.541 nan 8.150 nan 0.000 0.443 19 D N 0.304 120.707 120.400 0.006 0.000 2.108 19 D HA -0.199 4.441 4.640 0.001 0.000 0.190 19 D C 1.665 177.956 176.300 -0.015 0.000 0.995 19 D CA 1.444 55.442 54.000 -0.003 0.000 0.834 19 D CB -0.767 40.039 40.800 0.011 0.000 0.967 19 D HN 0.480 nan 8.370 nan 0.000 0.446 20 D N 0.600 120.995 120.400 -0.008 0.000 2.192 20 D HA -0.189 4.452 4.640 0.001 0.000 0.189 20 D C 2.188 178.469 176.300 -0.032 0.000 1.007 20 D CA 1.551 55.543 54.000 -0.014 0.000 0.859 20 D CB -0.112 40.685 40.800 -0.006 0.000 0.936 20 D HN 0.020 nan 8.370 nan 0.000 0.447 21 V N 0.284 120.177 119.914 -0.035 0.000 2.231 21 V HA -0.243 3.878 4.120 0.001 0.000 0.250 21 V C 1.767 177.808 176.094 -0.088 0.000 1.058 21 V CA 2.243 64.511 62.300 -0.055 0.000 1.022 21 V CB -1.080 30.714 31.823 -0.049 0.000 0.640 21 V HN 0.488 nan 8.190 nan 0.000 0.445 22 T N -1.806 112.696 114.554 -0.087 0.000 3.316 22 T HA 0.518 4.869 4.350 0.001 0.000 0.341 22 T C 0.342 174.938 174.700 -0.173 0.000 1.397 22 T CA 0.366 62.388 62.100 -0.131 0.000 1.085 22 T CB 0.685 69.502 68.868 -0.085 0.000 1.160 22 T HN 0.720 nan 8.240 nan 0.000 0.694 23 S N 0.029 115.557 115.700 -0.286 0.000 3.917 23 S HA 0.021 4.492 4.470 0.001 0.000 0.094 23 S C -0.282 174.163 174.600 -0.258 0.000 0.815 23 S CA -0.617 57.431 58.200 -0.252 0.000 1.362 23 S CB -0.661 62.498 63.200 -0.069 0.000 0.819 23 S HN 0.453 nan 8.310 nan 0.000 0.731 24 K N 1.772 122.026 120.400 -0.244 0.000 2.322 24 K HA 0.676 4.996 4.320 0.001 0.000 0.283 24 K C -1.146 175.262 176.600 -0.320 0.000 1.042 24 K CA 0.077 56.277 56.287 -0.144 0.000 0.958 24 K CB 0.158 32.605 32.500 -0.087 0.000 0.984 24 K HN 0.464 nan 8.250 nan 0.000 0.473 25 Y N 0.384 120.676 120.300 -0.014 0.000 2.509 25 Y HA 0.452 5.002 4.550 0.001 0.000 0.341 25 Y C -0.327 175.554 175.900 -0.031 0.000 1.038 25 Y CA -1.012 57.078 58.100 -0.018 0.000 1.089 25 Y CB 1.983 40.436 38.460 -0.011 0.000 1.241 25 Y HN 0.201 nan 8.280 nan 0.000 0.468 26 V N 6.399 126.420 119.914 0.178 0.000 2.333 26 V HA 0.456 4.577 4.120 0.001 0.000 0.274 26 V C -2.180 173.937 176.094 0.038 0.000 1.028 26 V CA -1.970 60.362 62.300 0.054 0.000 0.851 26 V CB 0.798 32.609 31.823 -0.020 0.000 1.000 26 V HN 0.613 nan 8.190 nan 0.000 0.456 27 P HA 0.462 nan 4.420 nan 0.000 0.284 27 P C -2.317 174.982 177.300 -0.002 0.000 1.253 27 P CA -1.099 62.023 63.100 0.037 0.000 0.800 27 P CB 1.317 33.097 31.700 0.134 0.000 0.961 28 P HA -0.312 nan 4.420 nan 0.000 0.241 28 P C 1.355 178.724 177.300 0.115 0.000 0.738 28 P CA 2.573 65.731 63.100 0.096 0.000 1.075 28 P CB -1.062 30.715 31.700 0.129 0.000 0.728 29 H N -1.846 117.209 119.070 -0.025 0.000 2.561 29 H HA 0.111 4.668 4.556 0.001 0.000 0.278 29 H C 0.574 175.909 175.328 0.011 0.000 1.014 29 H CA 0.422 56.487 56.048 0.028 0.000 1.211 29 H CB -1.152 28.641 29.762 0.052 0.000 1.365 29 H HN 0.057 nan 8.280 nan 0.000 0.594 30 V N 4.118 123.724 119.914 -0.513 0.000 2.405 30 V HA 0.077 4.198 4.120 0.001 0.000 0.264 30 V C 0.357 176.409 176.094 -0.070 0.000 1.048 30 V CA -0.128 61.746 62.300 -0.710 0.000 0.966 30 V CB 0.138 31.422 31.823 -0.899 0.000 1.015 30 V HN 0.712 nan 8.190 nan 0.000 0.477 31 N N 4.206 123.116 118.700 0.350 0.000 2.469 31 N HA 0.374 5.114 4.740 0.001 0.000 0.286 31 N C 1.244 176.945 175.510 0.317 0.000 1.275 31 N CA -0.965 52.265 53.050 0.301 0.000 0.790 31 N CB 2.087 40.786 38.487 0.354 0.000 1.446 31 N HN 0.325 nan 8.380 nan 0.000 0.501 32 I N 0.138 120.786 120.570 0.129 0.000 2.242 32 I HA -0.445 3.726 4.170 0.001 0.000 0.242 32 I C 1.553 177.617 176.117 -0.088 0.000 0.998 32 I CA 2.120 63.384 61.300 -0.060 0.000 1.283 32 I CB -0.241 37.572 38.000 -0.310 0.000 0.985 32 I HN 0.574 nan 8.210 nan 0.000 0.415 33 F N -0.816 119.182 119.950 0.080 0.000 2.192 33 F HA -0.257 4.271 4.527 0.001 0.000 0.301 33 F C 1.867 177.684 175.800 0.028 0.000 1.079 33 F CA 1.259 59.271 58.000 0.020 0.000 1.303 33 F CB -0.960 38.003 39.000 -0.061 0.000 1.024 33 F HN 0.131 nan 8.300 nan 0.000 0.494 34 Y N -1.587 118.840 120.300 0.212 0.000 2.665 34 Y HA -0.108 4.443 4.550 0.001 0.000 0.320 34 Y C 1.860 177.816 175.900 0.093 0.000 1.204 34 Y CA 0.000 58.182 58.100 0.136 0.000 1.315 34 Y CB -1.000 37.501 38.460 0.069 0.000 1.033 34 Y HN 0.118 nan 8.280 nan 0.000 0.509 35 C N -1.543 117.861 119.300 0.172 0.000 2.780 35 C HA 0.053 4.514 4.460 0.001 0.000 0.267 35 C C 2.350 177.402 174.990 0.103 0.000 1.266 35 C CA -0.465 58.612 59.018 0.099 0.000 1.709 35 C CB -0.890 26.865 27.740 0.024 0.000 1.975 35 C HN 0.447 nan 8.230 nan 0.000 0.582 36 L N 2.151 123.464 121.223 0.151 0.000 2.051 36 L HA -0.134 4.207 4.340 0.001 0.000 0.214 36 L C 2.598 179.541 176.870 0.122 0.000 1.076 36 L CA 2.400 57.336 54.840 0.160 0.000 0.758 36 L CB -1.859 40.340 42.059 0.234 0.000 0.890 36 L HN 0.440 nan 8.230 nan 0.000 0.433 37 G N -0.909 108.033 108.800 0.235 0.000 2.545 37 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 37 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 37 G C 1.654 176.525 174.900 -0.048 0.000 1.218 37 G CA 0.987 46.093 45.100 0.010 0.000 0.787 37 G HN 0.529 nan 8.290 nan 0.000 0.571 38 G N 0.746 109.544 108.800 -0.004 0.000 2.440 38 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 38 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 38 G C 1.818 176.697 174.900 -0.034 0.000 1.154 38 G CA 0.988 46.057 45.100 -0.051 0.000 0.767 38 G HN 0.447 nan 8.290 nan 0.000 0.552 39 I N 1.035 121.598 120.570 -0.012 0.000 2.142 39 I HA -0.160 4.011 4.170 0.001 0.000 0.240 39 I C 3.075 179.182 176.117 -0.017 0.000 1.078 39 I CA 1.704 62.996 61.300 -0.014 0.000 1.343 39 I CB -0.581 37.415 38.000 -0.006 0.000 1.046 39 I HN 0.113 nan 8.210 nan 0.000 0.405 40 T N 1.313 115.845 114.554 -0.037 0.000 2.624 40 T HA -0.276 4.074 4.350 0.001 0.000 0.268 40 T C 1.838 176.532 174.700 -0.010 0.000 1.041 40 T CA 1.791 63.861 62.100 -0.051 0.000 1.159 40 T CB -0.633 68.153 68.868 -0.137 0.000 0.863 40 T HN 0.187 nan 8.240 nan 0.000 0.434 41 L N 1.335 122.547 121.223 -0.018 0.000 1.971 41 L HA -0.167 4.174 4.340 0.001 0.000 0.215 41 L C 2.491 179.404 176.870 0.072 0.000 1.072 41 L CA 2.169 57.026 54.840 0.028 0.000 0.758 41 L CB -1.577 40.465 42.059 -0.029 0.000 0.889 41 L HN 0.262 nan 8.230 nan 0.000 0.433 42 T N -0.812 113.756 114.554 0.022 0.000 2.555 42 T HA -0.305 4.045 4.350 0.001 0.000 0.264 42 T C 1.925 176.647 174.700 0.038 0.000 1.083 42 T CA 1.802 63.914 62.100 0.020 0.000 1.179 42 T CB -1.158 67.706 68.868 -0.007 0.000 0.863 42 T HN 0.558 nan 8.240 nan 0.000 0.412 43 C N 0.632 119.946 119.300 0.023 0.000 2.224 43 C HA -0.285 4.176 4.460 0.001 0.000 0.250 43 C C 2.246 177.259 174.990 0.038 0.000 1.070 43 C CA 1.559 60.592 59.018 0.024 0.000 1.821 43 C CB -1.644 26.105 27.740 0.016 0.000 1.845 43 C HN 0.651 nan 8.230 nan 0.000 0.397 44 F N 0.852 120.756 119.950 -0.076 0.000 2.120 44 F HA -0.170 4.358 4.527 0.001 0.000 0.300 44 F C 2.071 177.855 175.800 -0.027 0.000 1.095 44 F CA 2.079 60.021 58.000 -0.096 0.000 1.249 44 F CB -0.369 38.560 39.000 -0.119 0.000 0.995 44 F HN 0.253 nan 8.300 nan 0.000 0.480 45 L N 0.161 121.505 121.223 0.202 0.000 2.046 45 L HA -0.240 4.100 4.340 0.001 0.000 0.208 45 L C 2.501 179.387 176.870 0.025 0.000 1.077 45 L CA 1.164 56.079 54.840 0.125 0.000 0.747 45 L CB -0.878 41.246 42.059 0.109 0.000 0.896 45 L HN 0.203 nan 8.230 nan 0.000 0.432 46 I N -0.379 120.194 120.570 0.005 0.000 2.113 46 I HA -0.367 3.803 4.170 0.001 0.000 0.242 46 I C 2.835 178.931 176.117 -0.034 0.000 1.057 46 I CA 1.450 62.746 61.300 -0.006 0.000 1.314 46 I CB -0.684 37.310 38.000 -0.010 0.000 1.022 46 I HN 0.436 nan 8.210 nan 0.000 0.408 47 Q N 0.427 120.139 119.800 -0.146 0.000 1.998 47 Q HA -0.275 4.066 4.340 0.001 0.000 0.209 47 Q C 2.210 178.135 176.000 -0.125 0.000 1.002 47 Q CA 2.051 57.744 55.803 -0.182 0.000 0.858 47 Q CB -1.121 27.308 28.738 -0.515 0.000 0.932 47 Q HN 0.493 nan 8.270 nan 0.000 0.416 48 F N 1.092 120.726 119.950 -0.527 0.000 2.111 48 F HA -0.329 4.199 4.527 0.001 0.000 0.300 48 F C 2.113 177.870 175.800 -0.071 0.000 1.088 48 F CA 1.624 59.421 58.000 -0.339 0.000 1.243 48 F CB -0.313 38.483 39.000 -0.339 0.000 0.996 48 F HN 0.121 nan 8.300 nan 0.000 0.483 49 A N -0.061 122.851 122.820 0.153 0.000 1.821 49 A HA -0.235 4.086 4.320 0.001 0.000 0.215 49 A C 2.269 179.892 177.584 0.064 0.000 1.216 49 A CA 2.821 54.951 52.037 0.155 0.000 0.615 49 A CB -1.772 17.297 19.000 0.114 0.000 0.862 49 A HN 0.506 nan 8.150 nan 0.000 0.450 50 T N -1.847 112.718 114.554 0.019 0.000 2.792 50 T HA -0.115 4.235 4.350 0.001 0.000 0.268 50 T C 1.798 176.416 174.700 -0.136 0.000 1.059 50 T CA 2.148 64.226 62.100 -0.037 0.000 1.136 50 T CB -1.199 67.691 68.868 0.037 0.000 0.846 50 T HN 0.658 nan 8.240 nan 0.000 0.489 51 G N 0.734 109.464 108.800 -0.117 0.000 2.491 51 G HA2 -0.166 3.795 3.960 0.001 0.000 0.218 51 G HA3 -0.166 3.795 3.960 0.001 0.000 0.218 51 G C 1.256 176.078 174.900 -0.131 0.000 1.180 51 G CA 0.998 45.961 45.100 -0.228 0.000 0.774 51 G HN 0.609 nan 8.290 nan 0.000 0.562 52 F N 2.504 122.292 119.950 -0.271 0.000 2.234 52 F HA 0.333 4.861 4.527 0.001 0.000 0.296 52 F C 2.623 178.343 175.800 -0.132 0.000 1.089 52 F CA 0.710 58.582 58.000 -0.214 0.000 1.343 52 F CB -0.659 38.153 39.000 -0.314 0.000 1.040 52 F HN 0.245 nan 8.300 nan 0.000 0.498 53 A N 1.713 124.184 122.820 -0.582 0.000 1.859 53 A HA -0.245 4.076 4.320 0.001 0.000 0.217 53 A C 2.297 179.677 177.584 -0.340 0.000 1.198 53 A CA 2.526 54.176 52.037 -0.644 0.000 0.629 53 A CB -1.053 17.747 19.000 -0.334 0.000 0.830 53 A HN 0.525 nan 8.150 nan 0.000 0.446 54 M N 0.362 119.861 119.600 -0.169 0.000 2.460 54 M HA -0.079 4.401 4.480 0.001 0.000 0.263 54 M C 1.961 178.326 176.300 0.108 0.000 1.071 54 M CA 1.508 56.806 55.300 -0.003 0.000 1.096 54 M CB -0.857 31.712 32.600 -0.053 0.000 1.408 54 M HN 0.665 nan 8.290 nan 0.000 0.463 55 T N -1.827 112.785 114.554 0.097 0.000 3.077 55 T HA -0.101 4.249 4.350 0.001 0.000 0.269 55 T C 0.980 175.846 174.700 0.277 0.000 1.146 55 T CA 0.753 63.021 62.100 0.280 0.000 1.091 55 T CB -0.528 68.562 68.868 0.370 0.000 0.892 55 T HN 0.251 nan 8.240 nan 0.000 0.533 56 F N 0.199 120.038 119.950 -0.185 0.000 2.693 56 F HA 0.439 4.966 4.527 0.001 0.000 0.303 56 F C 0.655 176.136 175.800 -0.533 0.000 1.097 56 F CA -1.267 56.510 58.000 -0.372 0.000 1.330 56 F CB 0.074 38.716 39.000 -0.597 0.000 1.067 56 F HN 0.243 nan 8.300 nan 0.000 0.565 57 Y N -3.781 116.617 120.300 0.163 0.000 2.506 57 Y HA 0.082 4.633 4.550 0.001 0.000 0.290 57 Y C 0.018 175.973 175.900 0.091 0.000 1.003 57 Y CA -0.850 57.329 58.100 0.131 0.000 1.082 57 Y CB 0.139 38.687 38.460 0.147 0.000 1.399 57 Y HN -0.169 nan 8.280 nan 0.000 0.586 58 Y N 3.773 124.133 120.300 0.099 0.000 2.309 58 Y HA 0.456 5.006 4.550 0.001 0.000 0.327 58 Y C -0.575 175.248 175.900 -0.128 0.000 1.172 58 Y CA -0.733 57.351 58.100 -0.027 0.000 1.280 58 Y CB 0.642 39.038 38.460 -0.107 0.000 1.234 58 Y HN -0.121 nan 8.280 nan 0.000 0.512 59 K N 8.067 127.708 120.400 -1.265 0.000 2.507 59 K HA 0.273 4.593 4.320 0.001 0.000 0.253 59 K C -2.805 173.201 176.600 -0.990 0.000 0.969 59 K CA -1.977 53.765 56.287 -0.908 0.000 0.908 59 K CB 1.581 33.841 32.500 -0.401 0.000 1.127 59 K HN 0.458 nan 8.250 nan 0.000 0.437 60 P HA 0.011 nan 4.420 nan 0.000 0.241 60 P C -1.022 176.146 177.300 -0.220 0.000 1.760 60 P CA 0.061 62.951 63.100 -0.351 0.000 1.081 60 P CB 0.045 31.714 31.700 -0.051 0.000 1.975 61 T N -0.020 114.361 114.554 -0.289 0.000 3.047 61 T HA 0.119 4.470 4.350 0.001 0.000 0.340 61 T C 1.140 175.636 174.700 -0.340 0.000 1.421 61 T CA -0.502 61.435 62.100 -0.272 0.000 1.090 61 T CB 1.577 70.315 68.868 -0.216 0.000 1.292 61 T HN -0.091 nan 8.240 nan 0.000 0.480 62 V N -0.381 119.293 119.914 -0.399 0.000 3.129 62 V HA 0.003 4.123 4.120 0.001 0.000 0.259 62 V C 2.052 178.026 176.094 -0.200 0.000 1.116 62 V CA 1.339 63.352 62.300 -0.478 0.000 1.127 62 V CB -1.470 30.082 31.823 -0.453 0.000 0.742 62 V HN 0.984 nan 8.190 nan 0.000 0.474 63 T N -0.071 114.396 114.554 -0.146 0.000 2.978 63 T HA 0.014 4.365 4.350 0.001 0.000 0.262 63 T C 1.681 176.342 174.700 -0.064 0.000 1.063 63 T CA 1.195 63.249 62.100 -0.077 0.000 1.140 63 T CB -0.092 68.731 68.868 -0.076 0.000 0.886 63 T HN 0.530 nan 8.240 nan 0.000 0.470 64 E N 0.900 121.031 120.200 -0.116 0.000 2.364 64 E HA 0.291 4.642 4.350 0.001 0.000 0.196 64 E C 2.458 178.982 176.600 -0.126 0.000 0.990 64 E CA 0.505 56.832 56.400 -0.122 0.000 0.886 64 E CB -0.052 29.544 29.700 -0.174 0.000 0.866 64 E HN 0.481 nan 8.360 nan 0.000 0.493 65 A N 1.300 124.043 122.820 -0.128 0.000 1.841 65 A HA -0.220 4.100 4.320 0.001 0.000 0.214 65 A C 2.092 179.747 177.584 0.119 0.000 1.195 65 A CA 1.389 53.366 52.037 -0.100 0.000 0.611 65 A CB -1.064 17.965 19.000 0.049 0.000 0.835 65 A HN 0.301 nan 8.150 nan 0.000 0.443 66 Y N 0.785 121.144 120.300 0.098 0.000 2.181 66 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 66 Y C 2.536 178.481 175.900 0.073 0.000 1.179 66 Y CA 1.623 59.794 58.100 0.117 0.000 1.179 66 Y CB -0.400 38.127 38.460 0.112 0.000 0.973 66 Y HN 0.317 nan 8.280 nan 0.000 0.519 67 A N -0.673 122.185 122.820 0.064 0.000 1.878 67 A HA -0.073 4.248 4.320 0.001 0.000 0.213 67 A C 2.430 179.979 177.584 -0.058 0.000 1.192 67 A CA 1.475 53.490 52.037 -0.036 0.000 0.619 67 A CB -1.396 17.630 19.000 0.043 0.000 0.837 67 A HN 0.561 nan 8.150 nan 0.000 0.446 68 S N 0.178 115.854 115.700 -0.040 0.000 2.409 68 S HA -0.228 4.243 4.470 0.001 0.000 0.237 68 S C 1.760 176.421 174.600 0.102 0.000 1.060 68 S CA 1.885 60.105 58.200 0.034 0.000 1.052 68 S CB -1.201 61.979 63.200 -0.034 0.000 0.871 68 S HN 0.269 nan 8.310 nan 0.000 0.465 69 V N 3.515 123.451 119.914 0.038 0.000 2.237 69 V HA -0.240 3.881 4.120 0.001 0.000 0.245 69 V C 3.058 179.135 176.094 -0.028 0.000 1.046 69 V CA 2.317 64.632 62.300 0.025 0.000 1.007 69 V CB -1.008 30.774 31.823 -0.067 0.000 0.638 69 V HN 0.847 nan 8.190 nan 0.000 0.445 70 Q N -1.249 118.472 119.800 -0.132 0.000 2.291 70 Q HA -0.255 4.085 4.340 0.001 0.000 0.205 70 Q C 2.164 178.185 176.000 0.034 0.000 0.970 70 Q CA 1.759 57.505 55.803 -0.096 0.000 0.876 70 Q CB -0.539 28.089 28.738 -0.183 0.000 0.935 70 Q HN 0.656 nan 8.270 nan 0.000 0.455 71 Y N 2.322 122.565 120.300 -0.094 0.000 2.053 71 Y HA -0.252 4.298 4.550 0.001 0.000 0.277 71 Y C 2.110 177.938 175.900 -0.119 0.000 1.159 71 Y CA 1.540 59.586 58.100 -0.090 0.000 1.125 71 Y CB -0.450 37.961 38.460 -0.082 0.000 0.969 71 Y HN 0.090 nan 8.280 nan 0.000 0.492 72 I N -0.844 119.677 120.570 -0.081 0.000 2.248 72 I HA -0.375 3.796 4.170 0.001 0.000 0.248 72 I C 2.269 178.308 176.117 -0.129 0.000 1.107 72 I CA 1.293 62.466 61.300 -0.212 0.000 1.373 72 I CB -0.573 37.396 38.000 -0.052 0.000 1.055 72 I HN 0.326 nan 8.210 nan 0.000 0.418 73 M N 0.484 120.060 119.600 -0.040 0.000 2.081 73 M HA -0.133 4.348 4.480 0.001 0.000 0.261 73 M C 2.021 178.339 176.300 0.030 0.000 1.075 73 M CA 1.852 57.169 55.300 0.027 0.000 1.133 73 M CB -1.295 31.316 32.600 0.019 0.000 1.330 73 M HN 0.208 nan 8.290 nan 0.000 0.414 74 N N -0.135 118.553 118.700 -0.019 0.000 2.278 74 N HA -0.042 4.698 4.740 0.001 0.000 0.181 74 N C 1.428 176.887 175.510 -0.085 0.000 1.023 74 N CA 1.006 54.040 53.050 -0.027 0.000 0.862 74 N CB 0.049 38.535 38.487 -0.003 0.000 1.003 74 N HN 0.388 nan 8.380 nan 0.000 0.431 75 E N 0.102 120.177 120.200 -0.208 0.000 2.447 75 E HA 0.145 4.496 4.350 0.001 0.000 0.204 75 E C 0.097 176.409 176.600 -0.480 0.000 0.977 75 E CA -0.008 56.214 56.400 -0.298 0.000 0.950 75 E CB 0.921 30.532 29.700 -0.149 0.000 0.975 75 E HN -0.015 nan 8.360 nan 0.000 0.496 76 V N 2.431 121.963 119.914 -0.637 0.000 2.686 76 V HA 0.028 4.148 4.120 0.001 0.000 0.295 76 V C 0.699 176.593 176.094 -0.334 0.000 1.055 76 V CA -0.258 61.667 62.300 -0.626 0.000 1.050 76 V CB 1.314 32.621 31.823 -0.859 0.000 0.984 76 V HN 0.036 nan 8.190 nan 0.000 0.482 77 S N 4.795 120.345 115.700 -0.251 0.000 2.555 77 S HA 0.170 4.641 4.470 0.001 0.000 0.293 77 S C 0.469 174.953 174.600 -0.194 0.000 1.248 77 S CA 0.039 58.096 58.200 -0.239 0.000 1.096 77 S CB -0.848 62.276 63.200 -0.127 0.000 0.881 77 S HN 0.682 nan 8.310 nan 0.000 0.498 78 F N 0.086 119.944 119.950 -0.153 0.000 3.069 78 F HA -0.295 4.233 4.527 0.001 0.000 0.285 78 F C 1.758 177.204 175.800 -0.590 0.000 0.827 78 F CA 0.350 58.010 58.000 -0.567 0.000 1.108 78 F CB -2.069 36.640 39.000 -0.484 0.000 1.252 78 F HN 0.721 nan 8.300 nan 0.000 0.483 79 G N 1.241 109.921 108.800 -0.201 0.000 2.459 79 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 79 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 79 G C 1.350 176.188 174.900 -0.103 0.000 1.183 79 G CA 1.008 46.017 45.100 -0.151 0.000 0.776 79 G HN 0.755 nan 8.290 nan 0.000 0.552 80 W N 0.658 121.952 121.300 -0.010 0.000 2.292 80 W HA -0.140 4.520 4.660 0.001 0.000 0.304 80 W C 1.808 178.369 176.519 0.070 0.000 1.228 80 W CA 0.868 58.227 57.345 0.023 0.000 1.241 80 W CB -1.237 28.233 29.460 0.017 0.000 1.142 80 W HN 0.227 nan 8.180 nan 0.000 0.520 81 L N 0.687 121.355 121.223 -0.926 0.000 1.960 81 L HA -0.214 4.127 4.340 0.001 0.000 0.209 81 L C 2.891 179.585 176.870 -0.293 0.000 1.090 81 L CA 1.276 55.602 54.840 -0.857 0.000 0.759 81 L CB -0.975 40.296 42.059 -1.313 0.000 0.892 81 L HN -0.245 nan 8.230 nan 0.000 0.436 82 I N 0.285 120.673 120.570 -0.303 0.000 2.161 82 I HA -0.438 3.733 4.170 0.001 0.000 0.246 82 I C 2.688 178.783 176.117 -0.036 0.000 1.048 82 I CA 2.112 63.327 61.300 -0.140 0.000 1.314 82 I CB -1.424 36.499 38.000 -0.129 0.000 1.014 82 I HN 0.500 nan 8.210 nan 0.000 0.418 83 R N 0.406 120.902 120.500 -0.007 0.000 2.062 83 R HA -0.080 4.261 4.340 0.001 0.000 0.226 83 R C 2.554 178.927 176.300 0.122 0.000 1.125 83 R CA 1.514 57.648 56.100 0.058 0.000 0.966 83 R CB -0.193 30.141 30.300 0.056 0.000 0.861 83 R HN 0.154 nan 8.270 nan 0.000 0.433 84 S N 0.922 116.713 115.700 0.152 0.000 2.378 84 S HA -0.212 4.258 4.470 0.001 0.000 0.229 84 S C 1.838 176.577 174.600 0.233 0.000 1.052 84 S CA 1.826 60.156 58.200 0.217 0.000 1.084 84 S CB -0.314 63.080 63.200 0.323 0.000 0.950 84 S HN 0.327 nan 8.310 nan 0.000 0.440 85 I N 0.268 120.937 120.570 0.165 0.000 2.091 85 I HA -0.283 3.887 4.170 0.001 0.000 0.239 85 I C 2.346 178.565 176.117 0.169 0.000 1.061 85 I CA 2.167 63.561 61.300 0.157 0.000 1.317 85 I CB -0.903 37.138 38.000 0.068 0.000 1.031 85 I HN 0.395 nan 8.210 nan 0.000 0.401 86 H N 1.071 120.168 119.070 0.044 0.000 2.357 86 H HA -0.230 4.327 4.556 0.001 0.000 0.296 86 H C 2.415 177.774 175.328 0.051 0.000 1.108 86 H CA 2.147 58.212 56.048 0.027 0.000 1.273 86 H CB -0.132 29.640 29.762 0.017 0.000 1.367 86 H HN 0.103 nan 8.280 nan 0.000 0.498 87 R N -0.821 119.759 120.500 0.133 0.000 2.070 87 R HA -0.172 4.169 4.340 0.001 0.000 0.233 87 R C 1.999 178.289 176.300 -0.017 0.000 1.137 87 R CA 1.928 58.039 56.100 0.018 0.000 0.945 87 R CB -0.548 29.743 30.300 -0.016 0.000 0.845 87 R HN 0.454 nan 8.270 nan 0.000 0.430 88 W N -0.245 121.061 121.300 0.010 0.000 2.518 88 W HA 0.003 4.664 4.660 0.001 0.000 0.273 88 W C 2.723 179.220 176.519 -0.036 0.000 1.247 88 W CA 0.814 58.157 57.345 -0.003 0.000 1.288 88 W CB -0.124 29.343 29.460 0.012 0.000 1.107 88 W HN 0.122 nan 8.180 nan 0.000 0.586 89 S N 0.136 115.940 115.700 0.173 0.000 2.368 89 S HA -0.169 4.301 4.470 0.001 0.000 0.224 89 S C 2.067 176.651 174.600 -0.027 0.000 1.029 89 S CA 1.503 59.736 58.200 0.055 0.000 0.988 89 S CB -0.660 62.539 63.200 -0.002 0.000 0.838 89 S HN 0.174 nan 8.310 nan 0.000 0.462 90 A N 0.793 123.543 122.820 -0.118 0.000 1.903 90 A HA -0.154 4.167 4.320 0.001 0.000 0.219 90 A C 2.426 179.978 177.584 -0.053 0.000 1.191 90 A CA 2.501 54.459 52.037 -0.131 0.000 0.638 90 A CB -1.343 17.563 19.000 -0.156 0.000 0.823 90 A HN 0.552 nan 8.150 nan 0.000 0.451 91 S N -1.096 114.594 115.700 -0.015 0.000 2.345 91 S HA -0.144 4.327 4.470 0.001 0.000 0.220 91 S C 2.060 176.689 174.600 0.050 0.000 1.031 91 S CA 1.754 59.961 58.200 0.010 0.000 0.996 91 S CB -0.356 62.850 63.200 0.010 0.000 0.882 91 S HN 0.455 nan 8.310 nan 0.000 0.445 92 M N 1.262 120.926 119.600 0.107 0.000 2.089 92 M HA -0.143 4.338 4.480 0.001 0.000 0.257 92 M C 2.107 178.418 176.300 0.018 0.000 1.071 92 M CA 1.499 56.843 55.300 0.073 0.000 1.096 92 M CB -1.427 31.218 32.600 0.075 0.000 1.330 92 M HN 0.418 nan 8.290 nan 0.000 0.403 93 M N -0.490 119.110 119.600 -0.001 0.000 2.180 93 M HA -0.228 4.252 4.480 0.001 0.000 0.260 93 M C 2.054 178.334 176.300 -0.034 0.000 1.071 93 M CA 2.045 57.333 55.300 -0.020 0.000 1.096 93 M CB -0.434 32.152 32.600 -0.023 0.000 1.276 93 M HN 0.059 nan 8.290 nan 0.000 0.426 94 V N 1.052 120.943 119.914 -0.038 0.000 2.357 94 V HA -0.346 3.774 4.120 0.001 0.000 0.257 94 V C 2.442 178.501 176.094 -0.058 0.000 1.082 94 V CA 2.358 64.628 62.300 -0.049 0.000 1.078 94 V CB -0.894 30.900 31.823 -0.048 0.000 0.663 94 V HN 0.646 nan 8.190 nan 0.000 0.455 95 L N -1.425 119.773 121.223 -0.041 0.000 2.084 95 L HA -0.088 4.253 4.340 0.001 0.000 0.202 95 L C 2.449 179.280 176.870 -0.065 0.000 1.074 95 L CA 1.405 56.214 54.840 -0.053 0.000 0.757 95 L CB -0.229 41.819 42.059 -0.019 0.000 0.918 95 L HN 0.248 nan 8.230 nan 0.000 0.444 96 M N -0.452 119.126 119.600 -0.036 0.000 2.331 96 M HA -0.302 4.178 4.480 0.001 0.000 0.260 96 M C 2.015 178.292 176.300 -0.039 0.000 1.072 96 M CA 1.691 56.975 55.300 -0.027 0.000 1.065 96 M CB -1.191 31.398 32.600 -0.018 0.000 1.392 96 M HN 0.431 nan 8.290 nan 0.000 0.427 97 M N -0.554 119.003 119.600 -0.071 0.000 2.115 97 M HA -0.153 4.327 4.480 0.001 0.000 0.261 97 M C 2.135 178.392 176.300 -0.071 0.000 1.079 97 M CA 1.520 56.772 55.300 -0.080 0.000 1.143 97 M CB -0.133 32.404 32.600 -0.105 0.000 1.332 97 M HN 0.118 nan 8.290 nan 0.000 0.421 98 I N 0.969 121.446 120.570 -0.155 0.000 2.113 98 I HA -0.411 3.760 4.170 0.001 0.000 0.242 98 I C 2.336 178.145 176.117 -0.514 0.000 1.057 98 I CA 1.602 62.711 61.300 -0.318 0.000 1.314 98 I CB -0.464 37.326 38.000 -0.349 0.000 1.022 98 I HN 0.410 nan 8.210 nan 0.000 0.408 99 L N -0.333 120.681 121.223 -0.348 0.000 2.079 99 L HA -0.308 4.032 4.340 0.001 0.000 0.210 99 L C 2.636 179.506 176.870 -0.001 0.000 1.081 99 L CA 2.262 56.949 54.840 -0.254 0.000 0.752 99 L CB -1.160 40.881 42.059 -0.030 0.000 0.896 99 L HN 0.529 nan 8.230 nan 0.000 0.433 100 H N -0.681 118.366 119.070 -0.038 0.000 2.326 100 H HA -0.133 4.423 4.556 0.001 0.000 0.301 100 H C 2.248 177.636 175.328 0.100 0.000 1.081 100 H CA 1.669 57.753 56.048 0.060 0.000 1.334 100 H CB -0.029 29.775 29.762 0.070 0.000 1.385 100 H HN -0.028 nan 8.280 nan 0.000 0.504 101 V N 1.010 121.017 119.914 0.154 0.000 2.317 101 V HA -0.330 3.791 4.120 0.001 0.000 0.251 101 V C 2.214 178.528 176.094 0.366 0.000 1.065 101 V CA 2.179 64.577 62.300 0.163 0.000 1.049 101 V CB -0.853 31.014 31.823 0.073 0.000 0.651 101 V HN 0.503 nan 8.190 nan 0.000 0.450 102 F N 0.340 120.327 119.950 0.061 0.000 2.025 102 F HA -0.328 4.200 4.527 0.001 0.000 0.297 102 F C 2.766 178.574 175.800 0.014 0.000 1.132 102 F CA 1.891 59.917 58.000 0.043 0.000 1.191 102 F CB -0.513 38.499 39.000 0.019 0.000 0.963 102 F HN 0.182 nan 8.300 nan 0.000 0.481 103 R N 1.180 121.786 120.500 0.177 0.000 2.081 103 R HA -0.118 4.223 4.340 0.001 0.000 0.235 103 R C 1.752 178.026 176.300 -0.042 0.000 1.131 103 R CA 1.655 57.734 56.100 -0.035 0.000 0.960 103 R CB -1.439 28.795 30.300 -0.110 0.000 0.856 103 R HN 0.171 nan 8.270 nan 0.000 0.436 104 V N 0.600 120.510 119.914 -0.007 0.000 2.215 104 V HA -0.310 3.810 4.120 0.001 0.000 0.246 104 V C 2.105 178.301 176.094 0.170 0.000 1.047 104 V CA 2.343 64.701 62.300 0.096 0.000 0.999 104 V CB -0.808 31.130 31.823 0.192 0.000 0.635 104 V HN 0.468 nan 8.190 nan 0.000 0.450 105 Y N 0.974 121.309 120.300 0.059 0.000 2.069 105 Y HA -0.217 4.334 4.550 0.001 0.000 0.278 105 Y C 1.548 177.444 175.900 -0.008 0.000 1.175 105 Y CA 1.938 59.979 58.100 -0.099 0.000 1.134 105 Y CB -0.256 38.126 38.460 -0.131 0.000 0.965 105 Y HN 0.301 nan 8.280 nan 0.000 0.498 106 L N -0.083 121.217 121.223 0.128 0.000 2.873 106 L HA 0.265 4.606 4.340 0.001 0.000 0.236 106 L C 0.668 177.509 176.870 -0.048 0.000 1.375 106 L CA 0.723 55.561 54.840 -0.004 0.000 1.239 106 L CB -0.237 41.822 42.059 -0.000 0.000 1.603 106 L HN 0.122 nan 8.230 nan 0.000 0.430 107 T N -0.789 113.748 114.554 -0.027 0.000 3.416 107 T HA 0.171 4.522 4.350 0.001 0.000 0.298 107 T C 1.128 175.865 174.700 0.062 0.000 0.874 107 T CA 0.367 62.477 62.100 0.018 0.000 0.901 107 T CB 0.130 68.979 68.868 -0.031 0.000 1.215 107 T HN 0.595 nan 8.240 nan 0.000 0.677 108 G N 1.061 109.891 108.800 0.051 0.000 2.341 108 G HA2 -0.227 3.734 3.960 0.001 0.000 0.292 108 G HA3 -0.227 3.734 3.960 0.001 0.000 0.292 108 G C 0.995 175.953 174.900 0.097 0.000 1.021 108 G CA 0.398 45.545 45.100 0.078 0.000 0.905 108 G HN 0.838 nan 8.290 nan 0.000 0.508 109 G N -0.240 108.713 108.800 0.254 0.000 2.776 109 G HA2 0.277 4.237 3.960 0.001 0.000 0.209 109 G HA3 0.277 4.237 3.960 0.001 0.000 0.209 109 G C 0.852 175.908 174.900 0.260 0.000 1.145 109 G CA 0.771 46.009 45.100 0.231 0.000 0.791 109 G HN 1.242 nan 8.290 nan 0.000 0.530 110 F N -1.060 118.860 119.950 -0.050 0.000 2.963 110 F HA 0.673 5.201 4.527 0.001 0.000 0.321 110 F C 0.072 175.789 175.800 -0.138 0.000 1.234 110 F CA -1.246 56.722 58.000 -0.053 0.000 1.296 110 F CB 0.408 39.248 39.000 -0.267 0.000 0.981 110 F HN -0.261 nan 8.300 nan 0.000 0.507 111 K N 0.868 120.991 120.400 -0.461 0.000 2.395 111 K HA 0.243 4.563 4.320 0.001 0.000 0.247 111 K C 0.823 177.263 176.600 -0.268 0.000 0.973 111 K CA -1.083 54.838 56.287 -0.610 0.000 0.828 111 K CB 1.996 34.025 32.500 -0.786 0.000 1.272 111 K HN -0.044 nan 8.250 nan 0.000 0.439 112 K N 1.160 121.424 120.400 -0.227 0.000 2.728 112 K HA -0.218 4.102 4.320 0.001 0.000 0.202 112 K C -1.166 175.394 176.600 -0.067 0.000 0.892 112 K CA 2.556 58.770 56.287 -0.122 0.000 0.885 112 K CB -1.088 31.350 32.500 -0.103 0.000 1.360 112 K HN 0.479 nan 8.250 nan 0.000 0.539 113 P HA -0.009 nan 4.420 nan 0.000 0.247 113 P C -0.123 177.179 177.300 0.004 0.000 1.225 113 P CA 0.905 63.992 63.100 -0.021 0.000 0.768 113 P CB -0.000 31.692 31.700 -0.014 0.000 1.020 114 R N -0.241 120.266 120.500 0.012 0.000 2.508 114 R HA 0.045 4.386 4.340 0.001 0.000 0.420 114 R C 1.129 177.496 176.300 0.112 0.000 0.866 114 R CA 0.014 56.148 56.100 0.057 0.000 1.103 114 R CB 0.255 30.592 30.300 0.062 0.000 1.657 114 R HN 0.016 nan 8.270 nan 0.000 0.562 115 E N 0.866 121.121 120.200 0.091 0.000 2.516 115 E HA -0.092 4.258 4.350 0.001 0.000 0.199 115 E C 1.184 177.928 176.600 0.240 0.000 1.069 115 E CA 0.497 56.995 56.400 0.165 0.000 0.876 115 E CB 0.228 29.983 29.700 0.092 0.000 0.843 115 E HN 0.400 nan 8.360 nan 0.000 0.530 116 L N 0.848 122.176 121.223 0.175 0.000 2.049 116 L HA -0.076 4.264 4.340 0.001 0.000 0.203 116 L C 2.254 179.235 176.870 0.184 0.000 1.074 116 L CA 1.599 56.538 54.840 0.165 0.000 0.749 116 L CB -0.771 41.352 42.059 0.107 0.000 0.907 116 L HN 0.104 nan 8.230 nan 0.000 0.439 117 T N -0.395 114.238 114.554 0.131 0.000 2.760 117 T HA -0.270 4.080 4.350 0.001 0.000 0.269 117 T C 1.397 176.232 174.700 0.226 0.000 1.047 117 T CA 1.735 63.864 62.100 0.048 0.000 1.139 117 T CB -0.316 68.549 68.868 -0.005 0.000 0.855 117 T HN 0.548 nan 8.240 nan 0.000 0.471 118 W N 1.667 123.050 121.300 0.137 0.000 2.488 118 W HA 0.040 4.700 4.660 0.001 0.000 0.304 118 W C 1.752 178.382 176.519 0.185 0.000 1.175 118 W CA 0.197 57.663 57.345 0.202 0.000 1.365 118 W CB -0.905 28.707 29.460 0.254 0.000 1.131 118 W HN 0.229 nan 8.180 nan 0.000 0.520 119 I N 2.521 123.316 120.570 0.375 0.000 2.091 119 I HA -0.490 3.681 4.170 0.001 0.000 0.240 119 I C 2.886 179.039 176.117 0.060 0.000 1.046 119 I CA 2.689 64.100 61.300 0.186 0.000 1.306 119 I CB -1.062 37.073 38.000 0.225 0.000 1.018 119 I HN 0.040 nan 8.210 nan 0.000 0.404 120 S N 1.216 117.008 115.700 0.153 0.000 2.393 120 S HA -0.283 4.187 4.470 0.001 0.000 0.235 120 S C 2.206 176.797 174.600 -0.016 0.000 1.061 120 S CA 1.643 59.937 58.200 0.156 0.000 1.129 120 S CB -1.896 61.509 63.200 0.342 0.000 1.011 120 S HN 0.553 nan 8.310 nan 0.000 0.436 121 G N 2.027 110.863 108.800 0.060 0.000 2.599 121 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 121 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 121 G C 1.502 176.223 174.900 -0.298 0.000 1.193 121 G CA 1.890 46.909 45.100 -0.136 0.000 0.778 121 G HN 0.597 nan 8.290 nan 0.000 0.589 122 V N 1.549 121.227 119.914 -0.392 0.000 2.220 122 V HA -0.295 3.826 4.120 0.001 0.000 0.250 122 V C 2.801 178.737 176.094 -0.263 0.000 1.056 122 V CA 2.185 64.287 62.300 -0.330 0.000 1.016 122 V CB -0.847 30.793 31.823 -0.304 0.000 0.639 122 V HN 0.428 nan 8.190 nan 0.000 0.446 123 I N -0.290 120.121 120.570 -0.265 0.000 2.181 123 I HA -0.334 3.836 4.170 0.001 0.000 0.247 123 I C 2.405 178.299 176.117 -0.371 0.000 1.081 123 I CA 1.795 62.869 61.300 -0.377 0.000 1.340 123 I CB -0.605 37.014 38.000 -0.635 0.000 1.036 123 I HN 0.235 nan 8.210 nan 0.000 0.417 124 L N 0.256 121.278 121.223 -0.335 0.000 1.990 124 L HA -0.284 4.056 4.340 0.001 0.000 0.213 124 L C 2.825 179.570 176.870 -0.207 0.000 1.072 124 L CA 1.780 56.447 54.840 -0.287 0.000 0.755 124 L CB -0.808 41.040 42.059 -0.352 0.000 0.889 124 L HN 0.307 nan 8.230 nan 0.000 0.432 125 A N -0.506 122.187 122.820 -0.212 0.000 1.851 125 A HA -0.207 4.113 4.320 0.001 0.000 0.216 125 A C 2.359 179.868 177.584 -0.124 0.000 1.195 125 A CA 2.212 54.153 52.037 -0.159 0.000 0.622 125 A CB -1.121 17.771 19.000 -0.180 0.000 0.831 125 A HN 0.183 nan 8.150 nan 0.000 0.444 126 V N 0.458 120.284 119.914 -0.147 0.000 2.282 126 V HA -0.330 3.791 4.120 0.001 0.000 0.249 126 V C 2.459 178.502 176.094 -0.084 0.000 1.057 126 V CA 2.209 64.443 62.300 -0.111 0.000 1.032 126 V CB -0.745 31.006 31.823 -0.120 0.000 0.645 126 V HN 0.582 nan 8.190 nan 0.000 0.447 127 I N -0.053 120.451 120.570 -0.110 0.000 2.118 127 I HA -0.323 3.847 4.170 0.001 0.000 0.241 127 I C 2.552 178.730 176.117 0.103 0.000 1.070 127 I CA 2.249 63.522 61.300 -0.045 0.000 1.327 127 I CB -1.043 36.929 38.000 -0.047 0.000 1.034 127 I HN 0.367 nan 8.210 nan 0.000 0.405 128 T N 0.746 115.362 114.554 0.103 0.000 2.635 128 T HA -0.183 4.168 4.350 0.001 0.000 0.267 128 T C 2.007 176.795 174.700 0.146 0.000 1.040 128 T CA 1.660 63.865 62.100 0.174 0.000 1.156 128 T CB -0.683 68.211 68.868 0.042 0.000 0.863 128 T HN 0.121 nan 8.240 nan 0.000 0.430 129 V N 2.016 121.960 119.914 0.050 0.000 2.252 129 V HA -0.251 3.869 4.120 0.001 0.000 0.249 129 V C 2.752 178.893 176.094 0.078 0.000 1.056 129 V CA 2.272 64.596 62.300 0.040 0.000 1.022 129 V CB -1.140 30.683 31.823 -0.000 0.000 0.641 129 V HN 0.540 nan 8.190 nan 0.000 0.445 130 S N -0.207 115.523 115.700 0.050 0.000 2.381 130 S HA -0.289 4.182 4.470 0.001 0.000 0.230 130 S C 1.733 176.400 174.600 0.112 0.000 1.052 130 S CA 2.210 60.430 58.200 0.033 0.000 1.068 130 S CB -0.720 62.443 63.200 -0.060 0.000 0.918 130 S HN 0.493 nan 8.310 nan 0.000 0.448 131 F N 2.081 122.065 119.950 0.057 0.000 2.010 131 F HA -0.046 4.482 4.527 0.001 0.000 0.296 131 F C 2.877 178.832 175.800 0.259 0.000 1.146 131 F CA 1.309 59.368 58.000 0.098 0.000 1.181 131 F CB -1.392 37.608 39.000 0.001 0.000 0.965 131 F HN 0.322 nan 8.300 nan 0.000 0.480 132 G N 0.302 109.333 108.800 0.385 0.000 2.927 132 G HA2 -0.401 3.559 3.960 0.001 0.000 0.277 132 G HA3 -0.401 3.559 3.960 0.001 0.000 0.277 132 G C 1.601 176.635 174.900 0.222 0.000 1.078 132 G CA 2.146 47.372 45.100 0.210 0.000 0.761 132 G HN 0.311 nan 8.290 nan 0.000 0.670 133 V N 1.369 121.414 119.914 0.219 0.000 2.251 133 V HA -0.142 3.979 4.120 0.001 0.000 0.237 133 V C 3.249 179.577 176.094 0.389 0.000 1.040 133 V CA 3.059 65.511 62.300 0.254 0.000 1.005 133 V CB -1.299 30.639 31.823 0.193 0.000 0.645 133 V HN 0.739 nan 8.190 nan 0.000 0.458 134 T N -0.500 114.292 114.554 0.397 0.000 2.736 134 T HA -0.293 4.058 4.350 0.001 0.000 0.265 134 T C 1.768 176.692 174.700 0.375 0.000 1.031 134 T CA 1.935 64.356 62.100 0.535 0.000 1.155 134 T CB -1.279 67.815 68.868 0.377 0.000 0.849 134 T HN 0.585 nan 8.240 nan 0.000 0.471 135 G N 0.194 109.182 108.800 0.313 0.000 2.637 135 G HA2 -0.129 3.832 3.960 0.001 0.000 0.215 135 G HA3 -0.129 3.832 3.960 0.001 0.000 0.215 135 G C 1.004 175.942 174.900 0.064 0.000 1.289 135 G CA 0.890 45.953 45.100 -0.062 0.000 0.816 135 G HN 0.416 nan 8.290 nan 0.000 0.580 136 Y N 1.645 121.966 120.300 0.034 0.000 3.037 136 Y HA -0.400 4.151 4.550 0.001 0.000 0.282 136 Y C 2.999 178.929 175.900 0.050 0.000 1.415 136 Y CA 2.337 60.467 58.100 0.051 0.000 1.294 136 Y CB -0.910 37.595 38.460 0.075 0.000 0.652 136 Y HN 0.369 nan 8.280 nan 0.000 0.585 137 S N -1.542 114.198 115.700 0.065 0.000 2.524 137 S HA 0.129 4.600 4.470 0.001 0.000 0.215 137 S C 1.725 176.388 174.600 0.105 0.000 0.986 137 S CA 0.396 58.580 58.200 -0.027 0.000 0.911 137 S CB -0.413 62.748 63.200 -0.065 0.000 0.805 137 S HN 0.445 nan 8.310 nan 0.000 0.501 138 L N 1.007 122.273 121.223 0.072 0.000 2.265 138 L HA 0.042 4.383 4.340 0.001 0.000 0.215 138 L C -0.950 176.066 176.870 0.244 0.000 1.117 138 L CA 0.842 55.754 54.840 0.120 0.000 0.782 138 L CB -1.807 40.122 42.059 -0.215 0.000 0.914 138 L HN 0.270 nan 8.230 nan 0.000 0.441 139 P HA -0.213 nan 4.420 nan 0.000 0.225 139 P C 0.438 177.979 177.300 0.401 0.000 1.148 139 P CA 0.768 64.005 63.100 0.229 0.000 0.779 139 P CB -0.050 31.713 31.700 0.104 0.000 0.780 140 W N 1.291 122.653 121.300 0.104 0.000 6.554 140 W HA -0.178 4.483 4.660 0.001 0.000 0.398 140 W C -0.508 176.049 176.519 0.064 0.000 1.492 140 W CA 1.036 58.434 57.345 0.089 0.000 1.078 140 W CB -1.252 28.260 29.460 0.086 0.000 2.653 140 W HN 0.187 nan 8.180 nan 0.000 1.591 141 D N 0.245 120.685 120.400 0.067 0.000 2.332 141 D HA 0.110 4.751 4.640 0.001 0.000 0.252 141 D C 1.018 177.237 176.300 -0.136 0.000 1.050 141 D CA -0.135 53.845 54.000 -0.033 0.000 0.970 141 D CB 0.825 41.710 40.800 0.141 0.000 1.141 141 D HN 0.004 nan 8.370 nan 0.000 0.485 142 Q N 0.535 120.281 119.800 -0.089 0.000 2.045 142 Q HA -0.221 4.120 4.340 0.001 0.000 0.215 142 Q C 1.842 177.924 176.000 0.138 0.000 1.026 142 Q CA 2.272 58.104 55.803 0.049 0.000 0.885 142 Q CB -1.014 27.737 28.738 0.021 0.000 0.984 142 Q HN 0.506 nan 8.270 nan 0.000 0.414 143 V N -0.794 119.137 119.914 0.029 0.000 2.759 143 V HA -0.090 4.031 4.120 0.001 0.000 0.256 143 V C 1.618 177.666 176.094 -0.077 0.000 1.080 143 V CA 1.953 64.263 62.300 0.017 0.000 1.101 143 V CB -0.324 31.480 31.823 -0.031 0.000 0.698 143 V HN 0.554 nan 8.190 nan 0.000 0.477 144 G N -2.598 106.085 108.800 -0.196 0.000 3.126 144 G HA2 -0.104 3.857 3.960 0.001 0.000 0.224 144 G HA3 -0.104 3.857 3.960 0.001 0.000 0.224 144 G C 1.094 175.814 174.900 -0.299 0.000 1.142 144 G CA 0.470 45.366 45.100 -0.339 0.000 0.759 144 G HN 0.617 nan 8.290 nan 0.000 0.550 145 Y N -0.959 119.049 120.300 -0.486 0.000 2.458 145 Y HA 0.259 4.809 4.550 0.001 0.000 0.254 145 Y C 1.617 177.059 175.900 -0.764 0.000 1.120 145 Y CA -0.321 57.279 58.100 -0.834 0.000 1.282 145 Y CB 0.268 38.066 38.460 -1.103 0.000 1.109 145 Y HN 0.167 nan 8.280 nan 0.000 0.526 146 W N -0.041 121.197 121.300 -0.102 0.000 2.737 146 W HA 0.249 4.909 4.660 0.001 0.000 0.262 146 W C 2.312 178.733 176.519 -0.164 0.000 1.282 146 W CA 1.169 58.435 57.345 -0.132 0.000 1.386 146 W CB -0.285 29.164 29.460 -0.019 0.000 1.099 146 W HN 0.130 nan 8.180 nan 0.000 0.621 147 A N -0.410 122.403 122.820 -0.012 0.000 2.169 147 A HA 0.066 4.387 4.320 0.001 0.000 0.212 147 A C 1.860 179.407 177.584 -0.063 0.000 1.153 147 A CA 0.981 53.039 52.037 0.035 0.000 0.756 147 A CB -0.474 18.643 19.000 0.194 0.000 0.813 147 A HN 0.092 nan 8.150 nan 0.000 0.471 148 V N -0.430 119.330 119.914 -0.257 0.000 2.535 148 V HA -0.111 4.010 4.120 0.001 0.000 0.246 148 V C 2.351 178.265 176.094 -0.299 0.000 1.045 148 V CA 1.972 64.106 62.300 -0.276 0.000 1.058 148 V CB -0.282 31.250 31.823 -0.485 0.000 0.689 148 V HN 0.577 nan 8.190 nan 0.000 0.461 149 K N -0.289 119.809 120.400 -0.503 0.000 2.209 149 K HA -0.118 4.202 4.320 0.001 0.000 0.204 149 K C 1.783 178.281 176.600 -0.170 0.000 1.048 149 K CA 1.315 57.334 56.287 -0.448 0.000 0.940 149 K CB -0.116 31.984 32.500 -0.666 0.000 0.729 149 K HN 0.411 nan 8.250 nan 0.000 0.451 150 I N -0.731 119.792 120.570 -0.079 0.000 2.272 150 I HA -0.229 3.941 4.170 0.001 0.000 0.235 150 I C 2.133 178.258 176.117 0.013 0.000 1.071 150 I CA 0.815 62.121 61.300 0.011 0.000 1.374 150 I CB -0.396 37.644 38.000 0.067 0.000 1.121 150 I HN 0.016 nan 8.210 nan 0.000 0.420 151 V N 0.521 120.453 119.914 0.031 0.000 2.278 151 V HA -0.325 3.795 4.120 0.001 0.000 0.251 151 V C 2.557 178.678 176.094 0.045 0.000 1.062 151 V CA 2.657 64.986 62.300 0.048 0.000 1.038 151 V CB -1.154 30.718 31.823 0.080 0.000 0.646 151 V HN 0.653 nan 8.190 nan 0.000 0.447 152 S N 1.037 116.761 115.700 0.039 0.000 2.374 152 S HA -0.133 4.338 4.470 0.001 0.000 0.227 152 S C 2.219 176.837 174.600 0.030 0.000 1.037 152 S CA 1.777 60.009 58.200 0.053 0.000 1.024 152 S CB -1.852 61.367 63.200 0.031 0.000 0.861 152 S HN 1.121 nan 8.310 nan 0.000 0.456 153 G N 2.038 110.844 108.800 0.011 0.000 2.513 153 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 153 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 153 G C 1.459 176.373 174.900 0.024 0.000 1.160 153 G CA 1.431 46.541 45.100 0.017 0.000 0.767 153 G HN 0.527 nan 8.290 nan 0.000 0.571 154 V N 2.197 122.127 119.914 0.027 0.000 2.265 154 V HA -0.285 3.836 4.120 0.001 0.000 0.259 154 V C 0.698 176.806 176.094 0.024 0.000 1.084 154 V CA 2.742 65.058 62.300 0.026 0.000 1.076 154 V CB -1.683 30.157 31.823 0.029 0.000 0.680 154 V HN 0.392 nan 8.190 nan 0.000 0.452 155 P HA -0.109 nan 4.420 nan 0.000 0.218 155 P C 1.559 178.871 177.300 0.020 0.000 1.149 155 P CA 1.184 64.297 63.100 0.022 0.000 0.817 155 P CB -0.085 31.629 31.700 0.024 0.000 0.785 156 E N -0.278 119.935 120.200 0.021 0.000 2.253 156 E HA -0.282 4.068 4.350 0.001 0.000 0.202 156 E C 1.927 178.537 176.600 0.017 0.000 1.014 156 E CA 1.142 57.553 56.400 0.019 0.000 0.823 156 E CB -0.512 29.200 29.700 0.019 0.000 0.736 156 E HN 0.204 nan 8.360 nan 0.000 0.478 157 A N 1.730 124.560 122.820 0.017 0.000 1.852 157 A HA -0.212 4.109 4.320 0.001 0.000 0.217 157 A C 1.205 178.798 177.584 0.015 0.000 1.215 157 A CA 1.055 53.101 52.037 0.015 0.000 0.641 157 A CB -0.986 18.023 19.000 0.015 0.000 0.838 157 A HN 0.247 nan 8.150 nan 0.000 0.450 158 I N 0.998 121.577 120.570 0.015 0.000 3.352 158 I HA -0.157 4.014 4.170 0.001 0.000 0.344 158 I C -1.620 174.505 176.117 0.014 0.000 1.229 158 I CA -0.336 60.973 61.300 0.014 0.000 1.458 158 I CB 0.107 38.116 38.000 0.014 0.000 1.321 158 I HN 0.261 nan 8.210 nan 0.000 0.494 159 P HA -0.014 nan 4.420 nan 0.000 0.224 159 P C 1.398 178.705 177.300 0.012 0.000 1.159 159 P CA 0.460 63.567 63.100 0.012 0.000 0.824 159 P CB 0.314 32.021 31.700 0.012 0.000 0.833 160 V N -0.659 119.262 119.914 0.012 0.000 2.500 160 V HA -0.071 4.050 4.120 0.001 0.000 0.243 160 V C 2.288 178.389 176.094 0.012 0.000 1.039 160 V CA 1.513 63.820 62.300 0.011 0.000 1.053 160 V CB -1.098 30.732 31.823 0.011 0.000 0.695 160 V HN -0.017 nan 8.190 nan 0.000 0.463 161 V N -1.338 118.584 119.914 0.012 0.000 3.064 161 V HA 0.599 4.720 4.120 0.001 0.000 0.215 161 V C 2.227 178.329 176.094 0.014 0.000 1.167 161 V CA 1.117 63.424 62.300 0.013 0.000 1.286 161 V CB -1.082 30.749 31.823 0.013 0.000 1.103 161 V HN 0.583 nan 8.190 nan 0.000 0.510 162 G N -0.257 108.552 108.800 0.015 0.000 2.650 162 G HA2 -0.342 3.619 3.960 0.001 0.000 0.246 162 G HA3 -0.342 3.619 3.960 0.001 0.000 0.246 162 G C 1.093 176.003 174.900 0.017 0.000 0.999 162 G CA 1.737 46.847 45.100 0.016 0.000 0.671 162 G HN 0.810 nan 8.290 nan 0.000 0.579 163 V N 1.037 120.961 119.914 0.017 0.000 2.635 163 V HA 0.223 4.344 4.120 0.001 0.000 0.233 163 V C 2.469 178.575 176.094 0.020 0.000 1.097 163 V CA 1.183 63.494 62.300 0.018 0.000 1.134 163 V CB -0.191 31.642 31.823 0.017 0.000 0.841 163 V HN 0.439 nan 8.190 nan 0.000 0.496 164 L N 0.647 121.880 121.223 0.018 0.000 2.201 164 L HA -0.341 4.000 4.340 0.001 0.000 0.233 164 L C 2.266 179.148 176.870 0.020 0.000 1.115 164 L CA 2.755 57.606 54.840 0.018 0.000 0.840 164 L CB -0.860 41.208 42.059 0.015 0.000 0.924 164 L HN 0.356 nan 8.230 nan 0.000 0.450 165 I N -0.841 119.740 120.570 0.019 0.000 2.335 165 I HA -0.272 3.899 4.170 0.001 0.000 0.251 165 I C 2.451 178.584 176.117 0.027 0.000 1.129 165 I CA 1.454 62.766 61.300 0.020 0.000 1.402 165 I CB -0.422 37.588 38.000 0.018 0.000 1.069 165 I HN 0.311 nan 8.210 nan 0.000 0.424 166 S N 0.337 116.054 115.700 0.029 0.000 2.356 166 S HA -0.120 4.350 4.470 0.001 0.000 0.219 166 S C 1.500 176.127 174.600 0.045 0.000 1.036 166 S CA 0.845 59.068 58.200 0.039 0.000 0.965 166 S CB -0.254 62.966 63.200 0.033 0.000 0.864 166 S HN 0.349 nan 8.310 nan 0.000 0.471 167 D N 1.608 122.029 120.400 0.035 0.000 2.218 167 D HA -0.164 4.477 4.640 0.001 0.000 0.194 167 D C 1.717 178.041 176.300 0.039 0.000 1.007 167 D CA 0.978 54.999 54.000 0.035 0.000 0.879 167 D CB -0.246 40.570 40.800 0.026 0.000 0.918 167 D HN 0.211 nan 8.370 nan 0.000 0.449 168 L N -0.557 120.687 121.223 0.034 0.000 2.027 168 L HA -0.103 4.238 4.340 0.001 0.000 0.206 168 L C 1.003 177.899 176.870 0.043 0.000 1.074 168 L CA 0.727 55.586 54.840 0.032 0.000 0.745 168 L CB -0.135 41.937 42.059 0.022 0.000 0.898 168 L HN 0.152 nan 8.230 nan 0.000 0.433 169 L N -1.896 119.359 121.223 0.052 0.000 3.084 169 L HA 0.360 4.701 4.340 0.001 0.000 0.238 169 L C 0.682 177.651 176.870 0.165 0.000 1.327 169 L CA 0.142 55.021 54.840 0.066 0.000 1.094 169 L CB 0.081 42.151 42.059 0.018 0.000 1.477 169 L HN 0.182 nan 8.230 nan 0.000 0.514 170 R N -1.447 119.146 120.500 0.156 0.000 2.110 170 R HA 0.261 4.602 4.340 0.001 0.000 0.136 170 R C 0.803 177.170 176.300 0.112 0.000 0.787 170 R CA 0.334 56.539 56.100 0.175 0.000 1.827 170 R CB -0.435 29.935 30.300 0.117 0.000 1.418 170 R HN 0.316 nan 8.270 nan 0.000 0.467 171 G N 0.315 109.167 108.800 0.087 0.000 2.225 171 G HA2 0.215 4.175 3.960 0.001 0.000 0.264 171 G HA3 0.215 4.175 3.960 0.001 0.000 0.264 171 G C 0.436 175.364 174.900 0.047 0.000 1.060 171 G CA 0.357 45.495 45.100 0.063 0.000 0.833 171 G HN 1.301 nan 8.290 nan 0.000 0.498 172 G N -2.117 106.708 108.800 0.042 0.000 2.352 172 G HA2 0.561 4.522 3.960 0.001 0.000 0.283 172 G HA3 0.561 4.522 3.960 0.001 0.000 0.283 172 G C 0.730 175.648 174.900 0.030 0.000 1.308 172 G CA 0.561 45.679 45.100 0.031 0.000 0.892 172 G HN 1.156 nan 8.290 nan 0.000 0.504 173 S N -0.341 115.373 115.700 0.024 0.000 2.327 173 S HA 0.229 4.699 4.470 0.001 0.000 0.213 173 S C 1.861 176.469 174.600 0.015 0.000 1.032 173 S CA 1.367 59.578 58.200 0.019 0.000 0.960 173 S CB -0.602 62.608 63.200 0.018 0.000 0.900 173 S HN 1.758 nan 8.310 nan 0.000 0.469 174 S N 1.520 117.228 115.700 0.014 0.000 2.634 174 S HA 0.499 4.970 4.470 0.001 0.000 0.261 174 S C 0.355 174.953 174.600 -0.004 0.000 1.271 174 S CA -0.851 57.350 58.200 0.002 0.000 0.985 174 S CB 0.389 63.599 63.200 0.017 0.000 0.968 174 S HN 0.129 nan 8.310 nan 0.000 0.568 175 V N 0.715 120.601 119.914 -0.048 0.000 3.441 175 V HA 0.730 4.851 4.120 0.001 0.000 0.300 175 V C 1.099 177.257 176.094 0.106 0.000 1.062 175 V CA 1.017 63.293 62.300 -0.040 0.000 1.064 175 V CB 0.786 32.450 31.823 -0.264 0.000 1.197 175 V HN 1.494 nan 8.190 nan 0.000 0.451 176 G N 0.453 109.404 108.800 0.252 0.000 2.369 176 G HA2 0.092 4.053 3.960 0.001 0.000 0.295 176 G HA3 0.092 4.053 3.960 0.001 0.000 0.295 176 G C -0.122 174.804 174.900 0.042 0.000 1.298 176 G CA 0.339 45.589 45.100 0.249 0.000 0.940 176 G HN 0.631 nan 8.290 nan 0.000 0.536 177 Q N -0.117 119.634 119.800 -0.082 0.000 2.142 177 Q HA -0.167 4.173 4.340 0.001 0.000 0.213 177 Q C 2.841 178.782 176.000 -0.100 0.000 1.004 177 Q CA 4.273 59.960 55.803 -0.194 0.000 0.883 177 Q CB -0.707 27.937 28.738 -0.157 0.000 0.939 177 Q HN 1.606 nan 8.270 nan 0.000 0.413 178 A N -0.695 122.113 122.820 -0.021 0.000 1.873 178 A HA -0.269 4.052 4.320 0.001 0.000 0.218 178 A C 2.324 179.946 177.584 0.064 0.000 1.193 178 A CA 2.391 54.441 52.037 0.021 0.000 0.629 178 A CB -1.400 17.623 19.000 0.037 0.000 0.826 178 A HN 0.591 nan 8.150 nan 0.000 0.447 179 T N 0.274 114.879 114.554 0.085 0.000 2.597 179 T HA -0.258 4.093 4.350 0.001 0.000 0.267 179 T C 1.848 176.659 174.700 0.187 0.000 1.053 179 T CA 1.827 64.024 62.100 0.161 0.000 1.165 179 T CB -0.672 68.263 68.868 0.111 0.000 0.863 179 T HN 0.408 nan 8.240 nan 0.000 0.427 180 L N 0.940 122.162 121.223 -0.001 0.000 1.971 180 L HA -0.163 4.178 4.340 0.001 0.000 0.215 180 L C 2.474 179.431 176.870 0.144 0.000 1.072 180 L CA 2.180 57.012 54.840 -0.013 0.000 0.758 180 L CB -1.466 40.299 42.059 -0.489 0.000 0.889 180 L HN 0.233 nan 8.230 nan 0.000 0.433 181 T N -0.265 114.319 114.554 0.051 0.000 2.493 181 T HA -0.375 3.975 4.350 0.001 0.000 0.256 181 T C 1.935 176.748 174.700 0.188 0.000 1.195 181 T CA 2.434 64.603 62.100 0.115 0.000 1.183 181 T CB -0.365 68.533 68.868 0.049 0.000 0.863 181 T HN 0.348 nan 8.240 nan 0.000 0.418 182 R N -0.618 119.988 120.500 0.177 0.000 2.143 182 R HA -0.189 4.152 4.340 0.001 0.000 0.239 182 R C 2.371 178.788 176.300 0.196 0.000 1.126 182 R CA 2.298 58.501 56.100 0.171 0.000 0.927 182 R CB -0.718 29.690 30.300 0.180 0.000 0.860 182 R HN 0.471 nan 8.270 nan 0.000 0.433 183 Y N -0.997 119.381 120.300 0.130 0.000 2.132 183 Y HA -0.348 4.202 4.550 0.001 0.000 0.280 183 Y C 2.210 178.245 175.900 0.225 0.000 1.193 183 Y CA 2.046 60.246 58.100 0.168 0.000 1.157 183 Y CB -0.720 37.853 38.460 0.188 0.000 0.966 183 Y HN 0.280 nan 8.280 nan 0.000 0.511 184 Y N -0.338 120.128 120.300 0.277 0.000 2.293 184 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 184 Y C 2.659 178.695 175.900 0.227 0.000 1.137 184 Y CA 1.108 59.356 58.100 0.247 0.000 1.202 184 Y CB -0.790 37.831 38.460 0.268 0.000 0.990 184 Y HN 0.098 nan 8.280 nan 0.000 0.537 185 S N 0.104 115.859 115.700 0.091 0.000 2.354 185 S HA -0.257 4.214 4.470 0.001 0.000 0.219 185 S C 2.324 176.968 174.600 0.074 0.000 1.035 185 S CA 1.925 60.139 58.200 0.024 0.000 1.037 185 S CB -1.210 62.013 63.200 0.038 0.000 0.956 185 S HN 0.763 nan 8.310 nan 0.000 0.428 186 A N 1.144 123.995 122.820 0.053 0.000 1.883 186 A HA -0.398 3.923 4.320 0.001 0.000 0.269 186 A C 1.948 179.512 177.584 -0.033 0.000 2.559 186 A CA 3.026 55.054 52.037 -0.015 0.000 0.908 186 A CB -2.038 16.943 19.000 -0.030 0.000 0.807 186 A HN 0.890 nan 8.150 nan 0.000 0.505 187 H N -0.612 118.429 119.070 -0.048 0.000 2.423 187 H HA -0.039 4.518 4.556 0.001 0.000 0.297 187 H C 2.120 177.471 175.328 0.037 0.000 1.075 187 H CA 2.496 58.549 56.048 0.007 0.000 1.342 187 H CB 0.025 29.895 29.762 0.179 0.000 1.395 187 H HN 0.662 nan 8.280 nan 0.000 0.530 188 T N -3.687 110.908 114.554 0.067 0.000 3.010 188 T HA 0.065 4.415 4.350 0.001 0.000 0.257 188 T C 1.126 175.870 174.700 0.074 0.000 1.020 188 T CA 0.056 62.165 62.100 0.015 0.000 0.938 188 T CB 0.046 68.830 68.868 -0.140 0.000 1.049 188 T HN 0.329 nan 8.240 nan 0.000 0.522 189 F N 0.492 120.403 119.950 -0.066 0.000 2.455 189 F HA 0.389 4.917 4.527 0.001 0.000 0.278 189 F C 1.679 177.554 175.800 0.125 0.000 0.887 189 F CA -0.113 57.913 58.000 0.042 0.000 1.104 189 F CB 0.131 39.173 39.000 0.070 0.000 0.949 189 F HN -0.115 nan 8.300 nan 0.000 0.750 190 V N 1.615 121.657 119.914 0.214 0.000 2.255 190 V HA -0.294 3.827 4.120 0.001 0.000 0.247 190 V C 2.137 178.187 176.094 -0.075 0.000 1.051 190 V CA 2.499 64.831 62.300 0.053 0.000 1.018 190 V CB -0.689 31.178 31.823 0.073 0.000 0.641 190 V HN 0.351 nan 8.190 nan 0.000 0.445 191 L N -0.968 120.113 121.223 -0.235 0.000 2.131 191 L HA -0.002 4.339 4.340 0.001 0.000 0.206 191 L C -0.113 176.711 176.870 -0.076 0.000 1.087 191 L CA 1.361 55.953 54.840 -0.413 0.000 0.767 191 L CB -1.603 39.732 42.059 -1.206 0.000 0.917 191 L HN 0.294 nan 8.230 nan 0.000 0.441 192 P HA -0.222 nan 4.420 nan 0.000 0.216 192 P C 1.040 178.327 177.300 -0.022 0.000 1.154 192 P CA 1.727 64.960 63.100 0.221 0.000 0.865 192 P CB -0.055 31.646 31.700 0.001 0.000 0.789 193 W N -0.975 120.303 121.300 -0.036 0.000 2.413 193 W HA -0.041 4.620 4.660 0.001 0.000 0.315 193 W C 2.351 178.854 176.519 -0.028 0.000 1.186 193 W CA 0.354 57.642 57.345 -0.095 0.000 1.326 193 W CB -1.049 28.244 29.460 -0.278 0.000 1.153 193 W HN -0.182 nan 8.180 nan 0.000 0.489 194 L N -0.019 121.328 121.223 0.207 0.000 2.013 194 L HA -0.306 4.035 4.340 0.001 0.000 0.212 194 L C 2.330 179.348 176.870 0.247 0.000 1.073 194 L CA 1.465 56.440 54.840 0.225 0.000 0.753 194 L CB -1.084 41.083 42.059 0.180 0.000 0.890 194 L HN 0.067 nan 8.230 nan 0.000 0.432 195 I N -0.417 120.258 120.570 0.175 0.000 2.194 195 I HA -0.361 3.810 4.170 0.001 0.000 0.246 195 I C 2.647 178.772 176.117 0.014 0.000 1.093 195 I CA 1.396 62.763 61.300 0.112 0.000 1.355 195 I CB -0.059 38.036 38.000 0.158 0.000 1.046 195 I HN 0.274 nan 8.210 nan 0.000 0.413 196 A N -0.247 122.589 122.820 0.026 0.000 1.873 196 A HA -0.148 4.172 4.320 0.001 0.000 0.215 196 A C 2.298 179.871 177.584 -0.019 0.000 1.186 196 A CA 1.654 53.666 52.037 -0.041 0.000 0.616 196 A CB -1.033 17.965 19.000 -0.003 0.000 0.823 196 A HN 0.279 nan 8.150 nan 0.000 0.442 197 V N -0.802 119.134 119.914 0.036 0.000 2.218 197 V HA -0.353 3.767 4.120 0.001 0.000 0.251 197 V C 2.337 178.338 176.094 -0.155 0.000 1.057 197 V CA 2.674 64.915 62.300 -0.097 0.000 1.022 197 V CB -1.098 30.601 31.823 -0.207 0.000 0.645 197 V HN 0.614 nan 8.190 nan 0.000 0.451 198 F N -1.139 118.756 119.950 -0.092 0.000 2.250 198 F HA -0.191 4.337 4.527 0.001 0.000 0.301 198 F C 2.468 178.126 175.800 -0.238 0.000 1.077 198 F CA 1.410 59.336 58.000 -0.124 0.000 1.348 198 F CB -0.515 38.421 39.000 -0.107 0.000 1.040 198 F HN 0.108 nan 8.300 nan 0.000 0.509 199 M N -0.674 118.829 119.600 -0.161 0.000 2.213 199 M HA -0.223 4.257 4.480 0.001 0.000 0.263 199 M C 2.343 178.216 176.300 -0.712 0.000 1.062 199 M CA 1.296 56.255 55.300 -0.568 0.000 1.105 199 M CB -0.529 31.717 32.600 -0.591 0.000 1.385 199 M HN 0.269 nan 8.290 nan 0.000 0.417 200 L N 0.597 121.632 121.223 -0.312 0.000 2.023 200 L HA -0.159 4.182 4.340 0.001 0.000 0.205 200 L C 2.238 179.036 176.870 -0.121 0.000 1.073 200 L CA 1.457 56.196 54.840 -0.168 0.000 0.745 200 L CB -0.605 41.402 42.059 -0.087 0.000 0.900 200 L HN 0.306 nan 8.230 nan 0.000 0.435 201 L N -0.586 120.573 121.223 -0.106 0.000 1.951 201 L HA -0.377 3.963 4.340 0.001 0.000 0.222 201 L C 2.555 179.427 176.870 0.004 0.000 1.078 201 L CA 2.081 56.897 54.840 -0.039 0.000 0.778 201 L CB -1.182 40.865 42.059 -0.020 0.000 0.893 201 L HN 0.372 nan 8.230 nan 0.000 0.436 202 H N -0.436 118.565 119.070 -0.115 0.000 2.292 202 H HA -0.258 4.299 4.556 0.001 0.000 0.292 202 H C 2.031 177.346 175.328 -0.023 0.000 1.100 202 H CA 2.725 58.717 56.048 -0.094 0.000 1.238 202 H CB -0.136 29.515 29.762 -0.185 0.000 1.355 202 H HN 0.219 nan 8.280 nan 0.000 0.484 203 F N -0.246 119.799 119.950 0.158 0.000 2.134 203 F HA -0.120 4.408 4.527 0.001 0.000 0.299 203 F C 2.547 178.369 175.800 0.038 0.000 1.097 203 F CA 0.815 58.862 58.000 0.078 0.000 1.264 203 F CB -1.230 37.803 39.000 0.054 0.000 1.001 203 F HN 0.138 nan 8.300 nan 0.000 0.479 204 L N -0.843 120.456 121.223 0.128 0.000 2.027 204 L HA -0.214 4.127 4.340 0.001 0.000 0.206 204 L C 2.616 179.529 176.870 0.072 0.000 1.074 204 L CA 1.257 56.150 54.840 0.088 0.000 0.745 204 L CB -0.612 41.474 42.059 0.045 0.000 0.898 204 L HN 0.119 nan 8.230 nan 0.000 0.433 205 M N -0.499 119.133 119.600 0.054 0.000 2.073 205 M HA -0.299 4.182 4.480 0.001 0.000 0.258 205 M C 2.300 178.629 176.300 0.048 0.000 1.070 205 M CA 2.031 57.354 55.300 0.039 0.000 1.103 205 M CB -0.379 32.236 32.600 0.025 0.000 1.321 205 M HN 0.187 nan 8.290 nan 0.000 0.405 206 I N -0.890 119.717 120.570 0.062 0.000 2.163 206 I HA -0.353 3.817 4.170 0.001 0.000 0.243 206 I C 2.549 178.709 176.117 0.071 0.000 1.085 206 I CA 1.429 62.774 61.300 0.076 0.000 1.347 206 I CB -0.504 37.566 38.000 0.117 0.000 1.044 206 I HN 0.310 nan 8.210 nan 0.000 0.408 207 R N 0.968 121.515 120.500 0.078 0.000 2.120 207 R HA -0.232 4.109 4.340 0.001 0.000 0.234 207 R C 2.252 178.577 176.300 0.041 0.000 1.123 207 R CA 1.435 57.567 56.100 0.053 0.000 0.975 207 R CB -0.027 30.302 30.300 0.049 0.000 0.866 207 R HN 0.062 nan 8.270 nan 0.000 0.446 208 K N 0.798 121.224 120.400 0.043 0.000 1.973 208 K HA -0.113 4.208 4.320 0.001 0.000 0.210 208 K C 1.730 178.349 176.600 0.033 0.000 1.045 208 K CA 1.838 58.145 56.287 0.033 0.000 0.937 208 K CB -0.267 32.251 32.500 0.030 0.000 0.721 208 K HN 0.182 nan 8.250 nan 0.000 0.438 209 Q N -0.188 119.634 119.800 0.036 0.000 2.488 209 Q HA 0.125 4.466 4.340 0.001 0.000 0.211 209 Q C 0.251 176.275 176.000 0.041 0.000 0.967 209 Q CA 0.442 56.267 55.803 0.036 0.000 0.926 209 Q CB -0.131 28.629 28.738 0.037 0.000 0.992 209 Q HN 0.563 nan 8.270 nan 0.000 0.506 210 G N 1.153 109.978 108.800 0.043 0.000 2.955 210 G HA2 -0.283 3.678 3.960 0.001 0.000 0.604 210 G HA3 -0.283 3.678 3.960 0.001 0.000 0.604 210 G C -0.201 174.733 174.900 0.055 0.000 1.572 210 G CA -0.647 44.479 45.100 0.044 0.000 1.016 210 G HN 0.190 nan 8.290 nan 0.000 0.569 211 I N 0.879 121.478 120.570 0.048 0.000 3.205 211 I HA 0.191 4.362 4.170 0.001 0.000 0.287 211 I C 1.827 178.005 176.117 0.102 0.000 1.266 211 I CA 0.741 62.077 61.300 0.060 0.000 1.378 211 I CB 0.812 38.787 38.000 -0.042 0.000 1.347 211 I HN 1.208 nan 8.210 nan 0.000 0.603 212 S N 4.339 120.134 115.700 0.159 0.000 2.634 212 S HA 0.551 5.022 4.470 0.001 0.000 0.261 212 S C 0.398 175.147 174.600 0.248 0.000 1.271 212 S CA -0.221 58.085 58.200 0.176 0.000 0.985 212 S CB 0.937 64.262 63.200 0.208 0.000 0.968 212 S HN 0.866 nan 8.310 nan 0.000 0.568 213 G N 0.321 109.202 108.800 0.136 0.000 2.570 213 G HA2 0.549 4.510 3.960 0.001 0.000 0.276 213 G HA3 0.549 4.510 3.960 0.001 0.000 0.276 213 G C -2.817 171.934 174.900 -0.248 0.000 1.346 213 G CA -1.302 43.789 45.100 -0.014 0.000 1.034 213 G HN 0.643 nan 8.290 nan 0.000 0.512 214 P HA 0.490 nan 4.420 nan 0.000 0.307 214 P C -0.422 176.713 177.300 -0.275 0.000 1.307 214 P CA -0.810 61.651 63.100 -1.066 0.000 0.814 214 P CB 1.575 32.751 31.700 -0.873 0.000 1.311 215 L N 0.000 121.157 121.223 -0.110 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 215 L CB 0.000 42.102 42.059 0.072 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502