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 2bm2_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.018 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 17 V N 5.500 125.422 119.914 0.012 0.000 2.432 17 V HA 0.802 4.922 4.120 0.000 0.000 0.275 17 V C 0.922 177.017 176.094 0.002 0.000 1.043 17 V CA 1.009 63.316 62.300 0.012 0.000 0.925 17 V CB 0.827 32.656 31.823 0.009 0.000 0.985 17 V HN 1.150 nan 8.190 nan 0.000 0.466 18 G N 3.989 112.794 108.800 0.008 0.000 2.642 18 G HA2 0.345 4.305 3.960 0.000 0.000 0.231 18 G HA3 0.345 4.305 3.960 0.000 0.000 0.231 18 G C 0.533 175.440 174.900 0.012 0.000 1.338 18 G CA -0.366 44.736 45.100 0.004 0.000 0.883 18 G HN 2.304 nan 8.290 nan 0.000 0.570 19 G N -1.645 107.163 108.800 0.014 0.000 2.601 19 G HA2 0.230 4.190 3.960 0.000 0.000 0.252 19 G HA3 0.230 4.190 3.960 0.000 0.000 0.252 19 G C -0.078 174.864 174.900 0.069 0.000 1.294 19 G CA 1.475 46.604 45.100 0.049 0.000 0.912 19 G HN 1.696 nan 8.290 nan 0.000 0.574 20 Q N -1.020 118.837 119.800 0.095 0.000 2.648 20 Q HA 0.453 4.793 4.340 0.000 0.000 0.300 20 Q C -0.422 175.618 176.000 0.067 0.000 0.954 20 Q CA -0.682 55.170 55.803 0.080 0.000 0.757 20 Q CB 2.008 30.802 28.738 0.095 0.000 1.482 20 Q HN 0.821 nan 8.270 nan 0.000 0.437 21 E N 0.356 120.586 120.200 0.050 0.000 2.392 21 E HA 0.340 4.690 4.350 0.000 0.000 0.264 21 E C -1.165 175.455 176.600 0.033 0.000 1.024 21 E CA -0.081 56.335 56.400 0.026 0.000 0.903 21 E CB 0.813 30.529 29.700 0.027 0.000 0.963 21 E HN 0.539 nan 8.360 nan 0.000 0.432 22 A N 5.409 128.240 122.820 0.018 0.000 2.331 22 A HA 0.432 4.752 4.320 0.000 0.000 0.283 22 A C -2.302 175.262 177.584 -0.033 0.000 1.142 22 A CA -1.568 50.504 52.037 0.060 0.000 0.812 22 A CB 0.420 19.540 19.000 0.199 0.000 1.074 22 A HN 0.542 nan 8.150 nan 0.000 0.497 23 P HA 0.042 nan 4.420 nan 0.000 0.269 23 P C 0.634 177.847 177.300 -0.145 0.000 1.217 23 P CA -0.186 62.843 63.100 -0.118 0.000 0.783 23 P CB 0.423 32.025 31.700 -0.164 0.000 0.898 24 R N 0.946 121.396 120.500 -0.084 0.000 2.152 24 R HA -0.086 4.254 4.340 0.000 0.000 0.232 24 R C 1.937 178.210 176.300 -0.046 0.000 1.117 24 R CA 1.823 57.916 56.100 -0.012 0.000 0.981 24 R CB -1.027 29.306 30.300 0.056 0.000 0.870 24 R HN 0.621 nan 8.270 nan 0.000 0.451 25 S N 0.694 116.299 115.700 -0.159 0.000 2.395 25 S HA -0.006 4.464 4.470 0.000 0.000 0.225 25 S C 0.890 175.181 174.600 -0.515 0.000 1.027 25 S CA 0.233 58.285 58.200 -0.247 0.000 0.965 25 S CB 0.084 63.171 63.200 -0.187 0.000 0.812 25 S HN 0.095 nan 8.310 nan 0.000 0.482 26 K N 0.799 120.765 120.400 -0.724 0.000 2.202 26 K HA 0.150 4.470 4.320 0.000 0.000 0.264 26 K C -0.697 175.085 176.600 -1.364 0.000 1.010 26 K CA -0.243 55.247 56.287 -1.328 0.000 0.940 26 K CB 0.073 31.416 32.500 -1.928 0.000 0.983 26 K HN 0.624 nan 8.250 nan 0.000 0.475 27 W N 0.168 120.832 121.300 -1.060 0.000 5.071 27 W HA -0.099 4.561 4.660 0.000 0.000 0.420 27 W C -1.733 173.985 176.519 -1.335 0.000 1.657 27 W CA -0.699 55.754 57.345 -1.487 0.000 0.895 27 W CB -1.782 27.113 29.460 -0.942 0.000 2.879 27 W HN 0.553 nan 8.180 nan 0.000 1.265 28 P HA -0.165 nan 4.420 nan 0.000 0.226 28 P C 1.280 178.281 177.300 -0.499 0.000 1.153 28 P CA 2.232 64.823 63.100 -0.849 0.000 0.777 28 P CB -0.164 30.900 31.700 -1.059 0.000 0.794 29 W N -0.430 120.754 121.300 -0.193 0.000 2.863 29 W HA 0.313 4.973 4.660 0.000 0.000 0.258 29 W C 0.735 177.237 176.519 -0.028 0.000 1.298 29 W CA -0.420 56.878 57.345 -0.077 0.000 1.451 29 W CB -1.687 27.756 29.460 -0.028 0.000 1.107 29 W HN -0.174 nan 8.180 nan 0.000 0.641 30 Q N 2.806 122.596 119.800 -0.015 0.000 2.283 30 Q HA 0.236 4.576 4.340 0.000 0.000 0.301 30 Q C -0.235 175.855 176.000 0.151 0.000 1.063 30 Q CA 0.428 56.262 55.803 0.051 0.000 0.952 30 Q CB 0.798 29.428 28.738 -0.180 0.000 1.166 30 Q HN 0.304 nan 8.270 nan 0.000 0.381 31 V N 0.723 120.768 119.914 0.218 0.000 3.040 31 V HA 0.867 4.987 4.120 0.000 0.000 0.312 31 V C -0.879 175.413 176.094 0.330 0.000 1.115 31 V CA -0.477 61.964 62.300 0.235 0.000 0.998 31 V CB 2.209 34.108 31.823 0.126 0.000 1.042 31 V HN 0.735 nan 8.190 nan 0.000 0.433 32 S N 3.029 118.851 115.700 0.203 0.000 2.472 32 S HA 0.794 5.264 4.470 0.000 0.000 0.303 32 S C -0.944 173.590 174.600 -0.109 0.000 1.099 32 S CA -0.567 57.709 58.200 0.127 0.000 1.077 32 S CB 1.109 64.217 63.200 -0.153 0.000 1.031 32 S HN 0.792 nan 8.310 nan 0.000 0.487 33 L N 4.616 125.620 121.223 -0.366 0.000 2.357 33 L HA 0.668 5.008 4.340 0.000 0.000 0.273 33 L C 0.345 176.858 176.870 -0.595 0.000 1.080 33 L CA 0.018 54.497 54.840 -0.602 0.000 0.803 33 L CB 1.113 42.522 42.059 -1.082 0.000 1.174 33 L HN 0.660 nan 8.230 nan 0.000 0.443 34 R N 1.841 122.278 120.500 -0.105 0.000 2.628 34 R HA 0.648 4.988 4.340 0.000 0.000 0.288 34 R C -1.303 175.432 176.300 0.724 0.000 0.980 34 R CA -0.757 55.541 56.100 0.330 0.000 0.891 34 R CB 2.073 32.581 30.300 0.347 0.000 1.188 34 R HN 0.369 nan 8.270 nan 0.000 0.450 35 V N 2.409 122.695 119.914 0.621 0.000 2.581 35 V HA 0.323 4.443 4.120 0.000 0.000 0.303 35 V C -0.694 175.359 176.094 -0.068 0.000 1.041 35 V CA -0.730 61.746 62.300 0.292 0.000 0.907 35 V CB 1.567 33.340 31.823 -0.083 0.000 0.994 35 V HN 0.791 nan 8.190 nan 0.000 0.442 36 H N 6.058 124.773 119.070 -0.591 0.000 2.767 36 H HA 0.380 4.936 4.556 0.000 0.000 0.316 36 H C -0.128 174.805 175.328 -0.659 0.000 1.059 36 H CA 0.357 55.660 56.048 -1.243 0.000 1.461 36 H CB 0.223 29.027 29.762 -1.597 0.000 1.475 36 H HN 0.762 nan 8.280 nan 0.000 0.531 37 Y N 1.526 121.603 120.300 -0.372 0.000 3.050 37 Y HA -0.230 4.320 4.550 0.000 0.000 0.352 37 Y C -0.257 175.477 175.900 -0.278 0.000 1.271 37 Y CA -0.642 57.303 58.100 -0.258 0.000 1.450 37 Y CB -0.031 38.336 38.460 -0.155 0.000 1.297 37 Y HN 0.643 nan 8.280 nan 0.000 0.663 38 W N 3.809 125.160 121.300 0.086 0.000 2.351 38 W HA 0.261 4.921 4.660 0.000 0.000 0.421 38 W C 0.299 176.882 176.519 0.106 0.000 1.000 38 W CA -0.400 56.993 57.345 0.080 0.000 1.610 38 W CB 0.041 29.617 29.460 0.192 0.000 1.700 38 W HN 0.458 nan 8.180 nan 0.000 0.351 39 M N 2.846 122.359 119.600 -0.146 0.000 2.228 39 M HA 0.068 4.548 4.480 0.000 0.000 0.351 39 M C 0.518 176.981 176.300 0.273 0.000 1.233 39 M CA -0.306 54.953 55.300 -0.070 0.000 1.129 39 M CB 0.456 32.722 32.600 -0.556 0.000 1.604 39 M HN 0.392 nan 8.290 nan 0.000 0.457 40 H N 4.260 123.473 119.070 0.239 0.000 2.732 40 H HA 0.191 4.747 4.556 0.000 0.000 0.351 40 H C -0.324 175.105 175.328 0.169 0.000 1.090 40 H CA 0.480 56.563 56.048 0.059 0.000 1.431 40 H CB 0.450 30.133 29.762 -0.132 0.000 1.447 40 H HN 0.610 nan 8.280 nan 0.000 0.582 41 F N 0.432 120.025 119.950 -0.595 0.000 2.912 41 F HA 0.433 4.960 4.527 0.000 0.000 0.357 41 F C -0.574 174.974 175.800 -0.419 0.000 1.003 41 F CA -0.637 57.145 58.000 -0.364 0.000 1.132 41 F CB 0.120 39.023 39.000 -0.161 0.000 1.055 41 F HN 0.492 nan 8.300 nan 0.000 0.572 42 c N 0.687 118.715 118.600 -0.952 0.000 3.312 42 c HA 0.744 5.314 4.570 0.000 0.000 0.332 42 c C 0.727 174.621 174.090 -0.327 0.000 1.340 42 c CA -0.522 55.540 56.329 -0.444 0.000 1.265 42 c CB 1.137 43.462 42.510 -0.308 0.000 1.563 42 c HN 0.700 nan 8.230 nan 0.000 0.471 43 G N -0.011 108.774 108.800 -0.024 0.000 2.543 43 G HA2 0.754 4.714 3.960 0.000 0.000 0.290 43 G HA3 0.754 4.714 3.960 0.000 0.000 0.290 43 G C -0.129 174.777 174.900 0.011 0.000 1.310 43 G CA 0.326 45.489 45.100 0.105 0.000 1.025 43 G HN 1.543 nan 8.290 nan 0.000 0.502 44 G N -1.868 106.972 108.800 0.067 0.000 2.451 44 G HA2 0.625 4.585 3.960 0.000 0.000 0.292 44 G HA3 0.625 4.585 3.960 0.000 0.000 0.292 44 G C -0.987 173.980 174.900 0.113 0.000 1.427 44 G CA 0.379 45.513 45.100 0.056 0.000 0.792 44 G HN 1.652 nan 8.290 nan 0.000 0.498 45 S N -0.530 115.242 115.700 0.120 0.000 2.546 45 S HA 0.602 5.072 4.470 0.000 0.000 0.272 45 S C -0.713 173.989 174.600 0.170 0.000 1.140 45 S CA -0.776 57.529 58.200 0.174 0.000 0.920 45 S CB 1.721 64.995 63.200 0.123 0.000 1.083 45 S HN 0.828 nan 8.310 nan 0.000 0.476 46 L N 3.890 125.243 121.223 0.218 0.000 2.433 46 L HA 0.296 4.636 4.340 0.000 0.000 0.275 46 L C 0.892 177.884 176.870 0.204 0.000 1.128 46 L CA -0.152 54.813 54.840 0.209 0.000 0.875 46 L CB 0.414 42.597 42.059 0.208 0.000 1.171 46 L HN 0.924 nan 8.230 nan 0.000 0.463 47 I N 0.394 121.093 120.570 0.215 0.000 4.139 47 I HA 0.241 4.411 4.170 0.000 0.000 0.335 47 I C 0.220 176.502 176.117 0.275 0.000 1.327 47 I CA -0.275 61.141 61.300 0.194 0.000 1.112 47 I CB 0.360 38.454 38.000 0.158 0.000 1.058 47 I HN 0.569 nan 8.210 nan 0.000 0.396 48 H N 0.042 119.239 119.070 0.211 0.000 3.079 48 H HA 0.343 4.899 4.556 0.000 0.000 0.356 48 H C -2.587 172.864 175.328 0.205 0.000 1.221 48 H CA -1.067 55.116 56.048 0.224 0.000 1.185 48 H CB 2.051 31.998 29.762 0.308 0.000 1.882 48 H HN -0.348 nan 8.280 nan 0.000 0.543 49 P HA -0.204 nan 4.420 nan 0.000 0.218 49 P C 0.591 177.985 177.300 0.156 0.000 1.147 49 P CA 1.607 64.693 63.100 -0.024 0.000 0.827 49 P CB 0.261 31.878 31.700 -0.138 0.000 0.778 50 Q N -3.201 116.869 119.800 0.449 0.000 2.171 50 Q HA 0.131 4.471 4.340 0.000 0.000 0.218 50 Q C -0.902 175.014 176.000 -0.140 0.000 0.822 50 Q CA -0.212 55.677 55.803 0.143 0.000 0.987 50 Q CB 0.360 29.135 28.738 0.061 0.000 1.144 50 Q HN 0.114 nan 8.270 nan 0.000 0.494 51 W N -0.156 121.254 121.300 0.184 0.000 2.839 51 W HA 0.538 5.198 4.660 0.000 0.000 0.334 51 W C -1.147 175.429 176.519 0.095 0.000 1.064 51 W CA -0.708 56.694 57.345 0.096 0.000 1.236 51 W CB 1.582 31.075 29.460 0.055 0.000 1.405 51 W HN -0.325 nan 8.180 nan 0.000 0.478 52 V N 4.815 124.887 119.914 0.263 0.000 2.435 52 V HA 0.390 4.510 4.120 0.000 0.000 0.290 52 V C -0.627 175.584 176.094 0.195 0.000 1.030 52 V CA -1.036 61.377 62.300 0.188 0.000 0.881 52 V CB 1.423 33.307 31.823 0.101 0.000 0.983 52 V HN 0.367 nan 8.190 nan 0.000 0.445 53 L N 5.327 126.646 121.223 0.160 0.000 2.264 53 L HA 0.741 5.081 4.340 0.000 0.000 0.289 53 L C 0.042 176.958 176.870 0.077 0.000 1.044 53 L CA 1.182 56.101 54.840 0.131 0.000 0.807 53 L CB 1.337 43.463 42.059 0.112 0.000 1.192 53 L HN 0.827 nan 8.230 nan 0.000 0.425 54 T N 3.259 117.844 114.554 0.052 0.000 2.626 54 T HA 0.848 5.198 4.350 0.000 0.000 0.279 54 T C -1.116 173.545 174.700 -0.065 0.000 0.983 54 T CA -0.100 61.993 62.100 -0.011 0.000 1.059 54 T CB 1.257 70.104 68.868 -0.035 0.000 1.396 54 T HN 0.823 nan 8.240 nan 0.000 0.519 55 A N 0.449 123.182 122.820 -0.144 0.000 2.301 55 A HA 0.723 5.043 4.320 0.000 0.000 0.312 55 A C 1.388 178.768 177.584 -0.340 0.000 1.182 55 A CA 0.168 52.063 52.037 -0.235 0.000 0.826 55 A CB 0.452 19.291 19.000 -0.268 0.000 1.134 55 A HN 1.107 nan 8.150 nan 0.000 0.501 56 A N 1.427 123.942 122.820 -0.507 0.000 1.978 56 A HA -0.194 4.126 4.320 0.000 0.000 0.220 56 A C 1.833 179.012 177.584 -0.676 0.000 1.170 56 A CA 1.935 53.544 52.037 -0.713 0.000 0.636 56 A CB -1.043 17.169 19.000 -1.315 0.000 0.810 56 A HN 1.111 nan 8.150 nan 0.000 0.448 57 H N -1.581 117.082 119.070 -0.678 0.000 2.491 57 H HA -0.103 4.453 4.556 0.000 0.000 0.290 57 H C 1.940 177.247 175.328 -0.035 0.000 1.050 57 H CA 1.501 57.449 56.048 -0.166 0.000 1.309 57 H CB -0.815 28.970 29.762 0.039 0.000 1.392 57 H HN 0.432 nan 8.280 nan 0.000 0.554 58 c N 1.515 119.883 118.600 -0.386 0.000 2.440 58 c HA 0.068 4.638 4.570 0.000 0.000 0.278 58 c C 1.608 175.730 174.090 0.054 0.000 1.295 58 c CA 0.522 56.769 56.329 -0.137 0.000 1.738 58 c CB -0.530 41.904 42.510 -0.126 0.000 1.987 58 c HN 0.533 nan 8.230 nan 0.000 0.492 59 V N -1.829 118.086 119.914 0.002 0.000 3.019 59 V HA 0.492 4.612 4.120 0.000 0.000 0.317 59 V C -0.416 175.698 176.094 0.034 0.000 1.094 59 V CA -0.967 61.357 62.300 0.040 0.000 1.000 59 V CB 0.740 32.604 31.823 0.069 0.000 1.060 59 V HN 0.135 nan 8.190 nan 0.000 0.443 60 D N 0.932 121.343 120.400 0.019 0.000 3.450 60 D HA -0.146 4.494 4.640 0.000 0.000 0.202 60 D C 1.061 177.391 176.300 0.049 0.000 1.070 60 D CA 0.832 54.849 54.000 0.030 0.000 0.743 60 D CB 0.458 41.272 40.800 0.024 0.000 1.157 60 D HN 0.706 nan 8.370 nan 0.000 0.557 61 L N 3.581 124.832 121.223 0.046 0.000 2.131 61 L HA -0.206 4.134 4.340 0.000 0.000 0.210 61 L C 2.215 179.130 176.870 0.075 0.000 1.092 61 L CA 1.456 56.328 54.840 0.053 0.000 0.759 61 L CB -0.361 41.716 42.059 0.029 0.000 0.903 61 L HN 0.554 nan 8.230 nan 0.000 0.435 62 A N -0.683 122.180 122.820 0.073 0.000 2.216 62 A HA 0.039 4.359 4.320 0.000 0.000 0.214 62 A C 2.086 179.787 177.584 0.195 0.000 1.160 62 A CA 1.215 53.311 52.037 0.099 0.000 0.725 62 A CB -0.361 18.676 19.000 0.062 0.000 0.784 62 A HN 0.418 nan 8.150 nan 0.000 0.472 63 A N -1.425 121.507 122.820 0.186 0.000 2.308 63 A HA 0.534 4.854 4.320 0.000 0.000 0.217 63 A C 0.440 178.278 177.584 0.424 0.000 1.216 63 A CA 0.062 52.242 52.037 0.239 0.000 0.864 63 A CB -0.152 18.901 19.000 0.088 0.000 0.902 63 A HN 0.608 nan 8.150 nan 0.000 0.499 64 L N -1.033 120.402 121.223 0.353 0.000 2.342 64 L HA 0.874 5.214 4.340 0.000 0.000 0.271 64 L C -0.565 176.382 176.870 0.129 0.000 1.008 64 L CA -0.689 54.350 54.840 0.332 0.000 0.818 64 L CB 1.813 44.007 42.059 0.224 0.000 1.296 64 L HN 0.204 nan 8.230 nan 0.000 0.427 65 R N 1.988 122.516 120.500 0.046 0.000 2.739 65 R HA 0.850 5.190 4.340 0.000 0.000 0.271 65 R C -2.017 174.216 176.300 -0.113 0.000 1.010 65 R CA -0.608 55.375 56.100 -0.194 0.000 0.897 65 R CB 2.209 32.138 30.300 -0.618 0.000 1.236 65 R HN 0.516 nan 8.270 nan 0.000 0.466 66 V N 2.305 122.138 119.914 -0.135 0.000 2.769 66 V HA 0.525 4.645 4.120 0.000 0.000 0.312 66 V C -0.873 175.163 176.094 -0.098 0.000 1.061 66 V CA -0.722 61.520 62.300 -0.097 0.000 0.931 66 V CB 1.948 33.731 31.823 -0.065 0.000 1.010 66 V HN 0.590 nan 8.190 nan 0.000 0.433 67 Q N 3.247 123.004 119.800 -0.073 0.000 2.321 67 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 67 Q C -1.048 174.952 176.000 0.000 0.000 1.032 67 Q CA -0.417 55.347 55.803 -0.065 0.000 0.784 67 Q CB 2.149 30.814 28.738 -0.122 0.000 1.264 67 Q HN 0.645 nan 8.270 nan 0.000 0.448 68 L N 1.306 122.541 121.223 0.020 0.000 2.479 68 L HA 0.425 4.765 4.340 0.000 0.000 0.249 68 L C 0.706 177.639 176.870 0.105 0.000 1.178 68 L CA -0.942 53.936 54.840 0.064 0.000 0.811 68 L CB 0.079 42.169 42.059 0.051 0.000 1.187 68 L HN 0.535 nan 8.230 nan 0.000 0.480 69 R N 1.831 122.393 120.500 0.103 0.000 2.912 69 R HA -0.164 4.176 4.340 0.000 0.000 0.308 69 R C -0.453 175.959 176.300 0.186 0.000 0.787 69 R CA 0.754 56.924 56.100 0.117 0.000 1.117 69 R CB -0.397 29.861 30.300 -0.069 0.000 0.893 69 R HN 0.588 nan 8.270 nan 0.000 0.401 70 E N 3.170 123.536 120.200 0.278 0.000 2.218 70 E HA 0.057 4.407 4.350 0.000 0.000 0.263 70 E C -0.163 176.618 176.600 0.303 0.000 0.879 70 E CA -0.710 55.823 56.400 0.222 0.000 0.762 70 E CB 1.561 31.292 29.700 0.052 0.000 1.166 70 E HN 0.632 nan 8.360 nan 0.000 0.415 71 Q N 2.450 122.368 119.800 0.196 0.000 2.084 71 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 71 Q C -0.478 175.447 176.000 -0.125 0.000 0.978 71 Q CA 1.852 57.668 55.803 0.022 0.000 0.844 71 Q CB 0.068 28.765 28.738 -0.068 0.000 0.898 71 Q HN 0.595 nan 8.270 nan 0.000 0.426 72 H N -1.187 117.997 119.070 0.191 0.000 2.658 72 H HA 0.393 4.949 4.556 0.000 0.000 0.337 72 H C -0.952 174.423 175.328 0.078 0.000 1.009 72 H CA -0.757 55.389 56.048 0.164 0.000 1.231 72 H CB 1.177 30.966 29.762 0.046 0.000 1.508 72 H HN 0.052 nan 8.280 nan 0.000 0.517 73 L N 3.238 124.436 121.223 -0.041 0.000 2.499 73 L HA -0.160 4.181 4.340 0.000 0.000 0.281 73 L C 0.507 177.267 176.870 -0.184 0.000 1.234 73 L CA 0.475 54.988 54.840 -0.545 0.000 0.839 73 L CB -0.022 41.306 42.059 -1.218 0.000 1.104 73 L HN 0.875 nan 8.230 nan 0.000 0.500 74 Y N -0.500 119.810 120.300 0.017 0.000 3.049 74 Y HA -0.420 4.130 4.550 0.000 0.000 0.478 74 Y C 0.734 176.711 175.900 0.129 0.000 1.177 74 Y CA 1.294 59.443 58.100 0.082 0.000 2.663 74 Y CB -2.352 36.164 38.460 0.095 0.000 0.854 74 Y HN 0.564 nan 8.280 nan 0.000 0.525 80 D N 1.495 121.870 120.400 -0.042 0.000 2.414 80 D HA 0.102 4.742 4.640 0.000 0.000 0.242 80 D C 0.100 176.372 176.300 -0.046 0.000 1.129 80 D CA 0.588 54.571 54.000 -0.029 0.000 0.885 80 D CB 0.802 41.614 40.800 0.020 0.000 1.198 80 D HN 0.229 nan 8.370 nan 0.000 0.437 81 Q N 1.410 121.175 119.800 -0.057 0.000 3.484 81 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 81 Q C -1.165 174.779 176.000 -0.094 0.000 0.909 81 Q CA -0.612 55.152 55.803 -0.064 0.000 0.774 81 Q CB 0.527 29.240 28.738 -0.043 0.000 1.431 81 Q HN 0.193 nan 8.270 nan 0.000 0.423 82 L N 2.081 123.219 121.223 -0.142 0.000 2.513 82 L HA 0.134 4.474 4.340 0.000 0.000 0.272 82 L C -0.508 176.236 176.870 -0.211 0.000 1.187 82 L CA 1.005 55.710 54.840 -0.224 0.000 0.895 82 L CB 0.122 41.944 42.059 -0.395 0.000 1.147 82 L HN 0.461 nan 8.230 nan 0.000 0.483 83 L N 6.930 128.042 121.223 -0.185 0.000 2.307 83 L HA 0.524 4.864 4.340 0.000 0.000 0.284 83 L C -1.951 174.821 176.870 -0.163 0.000 1.023 83 L CA -1.865 52.886 54.840 -0.148 0.000 0.810 83 L CB 1.670 43.669 42.059 -0.099 0.000 1.231 83 L HN 0.469 nan 8.230 nan 0.000 0.423 84 P HA 0.133 nan 4.420 nan 0.000 0.272 84 P C -0.904 176.333 177.300 -0.105 0.000 1.240 84 P CA -0.256 62.768 63.100 -0.127 0.000 0.791 84 P CB 1.596 33.234 31.700 -0.103 0.000 0.978 85 V N 0.888 120.751 119.914 -0.085 0.000 2.709 85 V HA 0.159 4.279 4.120 0.000 0.000 0.308 85 V C 1.321 177.364 176.094 -0.085 0.000 1.062 85 V CA -0.029 62.217 62.300 -0.091 0.000 0.901 85 V CB 1.829 33.616 31.823 -0.060 0.000 1.003 85 V HN 0.726 nan 8.190 nan 0.000 0.425 86 S N 4.131 119.757 115.700 -0.123 0.000 2.427 86 S HA 0.308 4.778 4.470 0.000 0.000 0.224 86 S C 0.829 175.377 174.600 -0.086 0.000 1.047 86 S CA 0.008 58.147 58.200 -0.103 0.000 0.953 86 S CB 0.335 63.457 63.200 -0.131 0.000 0.824 86 S HN 0.561 nan 8.310 nan 0.000 0.502 87 R N 0.121 120.544 120.500 -0.128 0.000 2.744 87 R HA 0.634 4.974 4.340 0.000 0.000 0.279 87 R C -1.880 174.398 176.300 -0.037 0.000 0.977 87 R CA -0.595 55.463 56.100 -0.070 0.000 0.906 87 R CB 1.883 32.145 30.300 -0.063 0.000 1.197 87 R HN 0.278 nan 8.270 nan 0.000 0.463 88 I N 4.877 125.456 120.570 0.015 0.000 2.411 88 I HA 0.372 4.542 4.170 0.000 0.000 0.284 88 I C -0.426 175.727 176.117 0.059 0.000 1.012 88 I CA -0.403 60.924 61.300 0.046 0.000 1.119 88 I CB 1.513 39.544 38.000 0.052 0.000 1.261 88 I HN 0.373 nan 8.210 nan 0.000 0.448 89 I N 7.343 127.954 120.570 0.069 0.000 2.355 89 I HA 0.387 4.557 4.170 0.000 0.000 0.288 89 I C -0.560 175.697 176.117 0.232 0.000 0.999 89 I CA -0.789 60.534 61.300 0.038 0.000 1.163 89 I CB 1.656 39.467 38.000 -0.314 0.000 1.316 89 I HN 0.129 nan 8.210 nan 0.000 0.454 90 V N 5.262 125.326 119.914 0.250 0.000 2.459 90 V HA 0.228 4.348 4.120 0.000 0.000 0.295 90 V C 0.377 176.620 176.094 0.249 0.000 1.029 90 V CA -0.766 61.671 62.300 0.228 0.000 0.874 90 V CB 1.561 33.467 31.823 0.139 0.000 0.985 90 V HN 0.621 nan 8.190 nan 0.000 0.438 91 H N 8.209 127.161 119.070 -0.197 0.000 3.125 91 H HA 0.012 4.568 4.556 0.000 0.000 0.310 91 H C -1.392 173.914 175.328 -0.037 0.000 0.980 91 H CA -0.755 55.010 56.048 -0.471 0.000 1.422 91 H CB 1.621 30.833 29.762 -0.916 0.000 1.432 91 H HN 0.424 nan 8.280 nan 0.000 0.577 92 P HA -0.157 nan 4.420 nan 0.000 0.219 92 P C 0.646 178.056 177.300 0.183 0.000 1.146 92 P CA 1.231 64.388 63.100 0.095 0.000 0.808 92 P CB 0.271 31.994 31.700 0.037 0.000 0.779 93 Q N -1.469 118.532 119.800 0.336 0.000 2.373 93 Q HA 0.100 4.440 4.340 0.000 0.000 0.206 93 Q C 0.108 176.245 176.000 0.229 0.000 0.942 93 Q CA -0.235 55.734 55.803 0.278 0.000 0.953 93 Q CB -0.491 28.441 28.738 0.325 0.000 1.022 93 Q HN 0.224 nan 8.270 nan 0.000 0.502 94 F N -0.257 119.760 119.950 0.111 0.000 2.410 94 F HA 0.202 4.729 4.527 0.000 0.000 0.349 94 F C -0.021 175.850 175.800 0.118 0.000 1.117 94 F CA -0.514 57.515 58.000 0.048 0.000 1.104 94 F CB 0.667 39.654 39.000 -0.021 0.000 1.122 94 F HN -0.049 nan 8.300 nan 0.000 0.483 95 Y N 2.975 122.553 120.300 -1.204 0.000 2.912 95 Y HA 0.243 4.793 4.550 0.000 0.000 0.250 95 Y C 0.240 175.380 175.900 -1.267 0.000 1.073 95 Y CA 0.950 58.459 58.100 -0.986 0.000 1.275 95 Y CB 0.268 38.462 38.460 -0.443 0.000 1.470 95 Y HN 0.583 nan 8.280 nan 0.000 0.447 96 T N -2.014 111.933 114.554 -1.011 0.000 2.896 96 T HA 0.636 4.986 4.350 0.000 0.000 0.297 96 T C 0.742 175.259 174.700 -0.306 0.000 1.108 96 T CA -0.301 61.418 62.100 -0.634 0.000 1.004 96 T CB 1.565 70.189 68.868 -0.406 0.000 1.159 96 T HN 0.212 nan 8.240 nan 0.000 0.499 97 A N 0.459 123.181 122.820 -0.164 0.000 2.015 97 A HA 0.017 4.337 4.320 0.000 0.000 0.219 97 A C 2.093 179.279 177.584 -0.663 0.000 1.163 97 A CA 1.321 53.224 52.037 -0.223 0.000 0.646 97 A CB -0.911 17.895 19.000 -0.322 0.000 0.806 97 A HN 0.779 nan 8.150 nan 0.000 0.448 98 Q N -0.202 119.083 119.800 -0.858 0.000 2.230 98 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 98 Q C 1.763 177.533 176.000 -0.384 0.000 0.963 98 Q CA 1.180 56.419 55.803 -0.939 0.000 0.866 98 Q CB -0.370 27.903 28.738 -0.775 0.000 0.931 98 Q HN 0.769 nan 8.270 nan 0.000 0.452 99 I N -1.088 119.321 120.570 -0.268 0.000 2.333 99 I HA 0.046 4.216 4.170 0.000 0.000 0.246 99 I C 1.082 177.156 176.117 -0.072 0.000 1.106 99 I CA 0.840 62.057 61.300 -0.137 0.000 1.411 99 I CB -0.081 37.846 38.000 -0.122 0.000 1.082 99 I HN 0.287 nan 8.210 nan 0.000 0.420 100 G N -0.740 108.034 108.800 -0.045 0.000 2.353 100 G HA2 0.270 4.230 3.960 0.000 0.000 0.615 100 G HA3 0.270 4.230 3.960 0.000 0.000 0.615 100 G C 0.136 175.075 174.900 0.065 0.000 1.280 100 G CA -0.447 44.663 45.100 0.017 0.000 1.000 100 G HN 0.850 nan 8.290 nan 0.000 0.516 101 A N -1.173 121.615 122.820 -0.054 0.000 2.872 101 A HA -0.089 4.231 4.320 0.000 0.000 0.273 101 A C 0.587 177.980 177.584 -0.319 0.000 1.442 101 A CA 1.927 53.750 52.037 -0.357 0.000 0.801 101 A CB -1.679 17.168 19.000 -0.254 0.000 1.031 101 A HN 2.137 nan 8.150 nan 0.000 0.582 102 D N -0.105 120.172 120.400 -0.206 0.000 2.545 102 D HA 0.487 5.127 4.640 0.000 0.000 0.227 102 D C -0.384 175.679 176.300 -0.396 0.000 1.150 102 D CA 0.617 54.428 54.000 -0.316 0.000 1.046 102 D CB -0.407 40.374 40.800 -0.032 0.000 1.098 102 D HN 0.692 nan 8.370 nan 0.000 0.502 103 I N 1.281 121.535 120.570 -0.527 0.000 2.722 103 I HA 0.639 4.809 4.170 0.000 0.000 0.292 103 I C -1.713 174.227 176.117 -0.295 0.000 1.267 103 I CA -0.404 60.655 61.300 -0.401 0.000 1.036 103 I CB 1.801 39.472 38.000 -0.549 0.000 1.281 103 I HN 0.192 nan 8.210 nan 0.000 0.423 104 A N 6.721 129.509 122.820 -0.053 0.000 2.569 104 A HA 0.930 5.250 4.320 0.000 0.000 0.290 104 A C -2.092 175.646 177.584 0.257 0.000 1.136 104 A CA -0.636 51.485 52.037 0.140 0.000 0.710 104 A CB 1.585 20.592 19.000 0.012 0.000 1.303 104 A HN 0.635 nan 8.150 nan 0.000 0.413 105 L N 0.553 121.944 121.223 0.280 0.000 2.386 105 L HA 0.581 4.921 4.340 0.000 0.000 0.271 105 L C -1.224 175.794 176.870 0.247 0.000 0.993 105 L CA -0.432 54.561 54.840 0.256 0.000 0.819 105 L CB 1.902 44.044 42.059 0.138 0.000 1.294 105 L HN 0.582 nan 8.230 nan 0.000 0.414 106 L N 2.758 124.126 121.223 0.242 0.000 2.325 106 L HA 0.462 4.802 4.340 0.000 0.000 0.281 106 L C -0.288 176.509 176.870 -0.122 0.000 1.004 106 L CA -0.422 54.461 54.840 0.071 0.000 0.823 106 L CB 2.126 44.206 42.059 0.035 0.000 1.236 106 L HN 0.614 nan 8.230 nan 0.000 0.415 107 E N 4.665 124.617 120.200 -0.413 0.000 2.081 107 E HA 0.376 4.726 4.350 0.000 0.000 0.281 107 E C -0.766 175.547 176.600 -0.478 0.000 0.986 107 E CA -0.648 55.206 56.400 -0.910 0.000 0.796 107 E CB 0.941 29.938 29.700 -1.172 0.000 1.085 107 E HN 0.500 nan 8.360 nan 0.000 0.398 108 L N 3.970 124.955 121.223 -0.397 0.000 2.461 108 L HA 0.040 4.380 4.340 0.000 0.000 0.272 108 L C 1.635 178.380 176.870 -0.210 0.000 1.197 108 L CA 0.119 54.824 54.840 -0.224 0.000 0.836 108 L CB 0.404 42.374 42.059 -0.149 0.000 1.105 108 L HN 0.747 nan 8.230 nan 0.000 0.477 109 E N 0.870 120.984 120.200 -0.143 0.000 2.209 109 E HA -0.164 4.186 4.350 0.000 0.000 0.196 109 E C 0.115 176.657 176.600 -0.096 0.000 0.993 109 E CA 1.076 57.409 56.400 -0.113 0.000 0.819 109 E CB 0.299 29.948 29.700 -0.085 0.000 0.745 109 E HN 0.638 nan 8.360 nan 0.000 0.477 110 E N -0.609 119.538 120.200 -0.089 0.000 2.401 110 E HA 0.265 4.615 4.350 0.000 0.000 0.280 110 E C -2.965 173.610 176.600 -0.043 0.000 1.039 110 E CA -2.059 54.307 56.400 -0.057 0.000 0.814 110 E CB 1.494 31.171 29.700 -0.038 0.000 1.275 110 E HN -0.237 nan 8.360 nan 0.000 0.448 111 P HA 0.040 nan 4.420 nan 0.000 0.268 111 P C 0.167 177.473 177.300 0.011 0.000 1.205 111 P CA -0.311 62.800 63.100 0.019 0.000 0.771 111 P CB 0.740 32.467 31.700 0.045 0.000 0.858 112 V N 4.622 124.548 119.914 0.021 0.000 2.637 112 V HA 0.015 4.135 4.120 0.000 0.000 0.296 112 V C 1.463 177.572 176.094 0.025 0.000 1.046 112 V CA 0.101 62.415 62.300 0.023 0.000 1.066 112 V CB 0.054 31.901 31.823 0.040 0.000 0.968 112 V HN 0.509 nan 8.190 nan 0.000 0.483 113 K N 4.452 124.866 120.400 0.023 0.000 2.199 113 K HA 0.147 4.467 4.320 0.000 0.000 0.226 113 K C -0.306 176.317 176.600 0.039 0.000 1.237 113 K CA -0.263 56.038 56.287 0.025 0.000 1.170 113 K CB -0.134 32.378 32.500 0.019 0.000 1.418 113 K HN 0.577 nan 8.250 nan 0.000 0.255 114 V N 2.795 122.736 119.914 0.045 0.000 2.742 114 V HA -0.196 3.924 4.120 0.000 0.000 0.302 114 V C 0.687 176.827 176.094 0.078 0.000 1.133 114 V CA 0.633 62.977 62.300 0.072 0.000 1.284 114 V CB -0.125 31.735 31.823 0.060 0.000 0.850 114 V HN 0.743 nan 8.190 nan 0.000 0.494 115 S N 2.969 118.736 115.700 0.111 0.000 2.745 115 S HA 0.457 4.927 4.470 0.000 0.000 0.306 115 S C 0.838 175.537 174.600 0.165 0.000 1.137 115 S CA -0.040 58.226 58.200 0.110 0.000 0.900 115 S CB 1.765 65.023 63.200 0.097 0.000 1.176 115 S HN 0.448 nan 8.310 nan 0.000 0.520 116 S N -0.491 115.294 115.700 0.141 0.000 2.423 116 S HA -0.093 4.377 4.470 0.000 0.000 0.231 116 S C 1.514 176.228 174.600 0.191 0.000 1.014 116 S CA 1.648 59.947 58.200 0.165 0.000 0.965 116 S CB -0.709 62.551 63.200 0.100 0.000 0.785 116 S HN 0.833 nan 8.310 nan 0.000 0.495 117 H N -0.135 118.960 119.070 0.042 0.000 2.399 117 H HA 0.302 4.858 4.556 0.000 0.000 0.300 117 H C 0.433 175.704 175.328 -0.096 0.000 1.048 117 H CA 1.292 57.318 56.048 -0.036 0.000 1.370 117 H CB 0.321 30.063 29.762 -0.032 0.000 1.428 117 H HN 0.174 nan 8.280 nan 0.000 0.534 118 V N 3.568 123.481 119.914 -0.002 0.000 2.376 118 V HA 0.410 4.530 4.120 0.000 0.000 0.287 118 V C -1.302 174.818 176.094 0.045 0.000 1.015 118 V CA -0.325 61.927 62.300 -0.080 0.000 0.834 118 V CB 0.863 32.703 31.823 0.027 0.000 1.001 118 V HN 0.650 nan 8.190 nan 0.000 0.428 119 H N 2.268 121.364 119.070 0.043 0.000 2.960 119 H HA 0.537 5.093 4.556 0.000 0.000 0.323 119 H C -0.460 174.982 175.328 0.189 0.000 1.326 119 H CA -0.137 55.968 56.048 0.096 0.000 1.124 119 H CB 1.597 31.408 29.762 0.083 0.000 1.853 119 H HN 0.681 nan 8.280 nan 0.000 0.536 120 T N -0.669 114.141 114.554 0.427 0.000 2.856 120 T HA 0.297 4.647 4.350 0.000 0.000 0.306 120 T C 0.337 175.313 174.700 0.459 0.000 1.062 120 T CA -0.448 61.868 62.100 0.361 0.000 1.083 120 T CB 1.180 70.177 68.868 0.216 0.000 0.984 120 T HN 0.425 nan 8.240 nan 0.000 0.542 121 V N 1.285 121.324 119.914 0.210 0.000 2.834 121 V HA 0.571 4.691 4.120 0.000 0.000 0.313 121 V C 0.131 176.191 176.094 -0.057 0.000 1.060 121 V CA -0.611 61.601 62.300 -0.146 0.000 0.989 121 V CB 1.986 33.259 31.823 -0.917 0.000 1.041 121 V HN 1.208 nan 8.190 nan 0.000 0.459 122 T N 6.572 121.081 114.554 -0.074 0.000 2.767 122 T HA 0.466 4.816 4.350 0.000 0.000 0.288 122 T C -0.153 174.562 174.700 0.025 0.000 0.963 122 T CA -0.238 61.879 62.100 0.027 0.000 1.019 122 T CB 0.653 69.569 68.868 0.080 0.000 0.923 122 T HN 0.490 nan 8.240 nan 0.000 0.468 123 L N 5.663 126.928 121.223 0.070 0.000 2.417 123 L HA 0.344 4.684 4.340 0.000 0.000 0.268 123 L C -1.502 175.455 176.870 0.145 0.000 1.158 123 L CA -1.837 53.062 54.840 0.098 0.000 0.819 123 L CB 0.593 42.721 42.059 0.116 0.000 1.112 123 L HN 0.401 nan 8.230 nan 0.000 0.458 124 P HA 0.328 nan 4.420 nan 0.000 0.279 124 P C -2.696 174.697 177.300 0.156 0.000 1.282 124 P CA -1.441 61.785 63.100 0.209 0.000 0.788 124 P CB -0.214 31.717 31.700 0.384 0.000 1.139 125 P HA 0.177 nan 4.420 nan 0.000 0.278 125 P C 0.263 177.609 177.300 0.077 0.000 1.258 125 P CA -0.344 62.799 63.100 0.071 0.000 0.811 125 P CB 0.577 32.287 31.700 0.016 0.000 1.063 126 A N 1.403 124.268 122.820 0.075 0.000 2.067 126 A HA -0.104 4.216 4.320 0.000 0.000 0.219 126 A C 1.933 179.535 177.584 0.030 0.000 1.158 126 A CA 1.705 53.781 52.037 0.065 0.000 0.661 126 A CB -1.387 17.644 19.000 0.052 0.000 0.801 126 A HN 0.599 nan 8.150 nan 0.000 0.452 127 S N -0.288 115.415 115.700 0.004 0.000 2.496 127 S HA 0.047 4.517 4.470 0.000 0.000 0.224 127 S C 0.720 175.284 174.600 -0.059 0.000 0.996 127 S CA 0.236 58.423 58.200 -0.022 0.000 0.927 127 S CB -0.123 63.060 63.200 -0.029 0.000 0.774 127 S HN 0.568 nan 8.310 nan 0.000 0.524 128 E N 1.745 121.888 120.200 -0.096 0.000 2.415 128 E HA 0.163 4.513 4.350 0.000 0.000 0.263 128 E C 0.759 177.221 176.600 -0.230 0.000 0.995 128 E CA 0.383 56.621 56.400 -0.271 0.000 0.915 128 E CB 0.638 30.069 29.700 -0.449 0.000 0.951 128 E HN 0.048 nan 8.360 nan 0.000 0.449 129 T N 3.586 117.970 114.554 -0.285 0.000 2.978 129 T HA 0.122 4.472 4.350 0.000 0.000 0.248 129 T C -0.554 174.185 174.700 0.065 0.000 1.018 129 T CA -0.112 61.949 62.100 -0.066 0.000 1.026 129 T CB -0.169 68.683 68.868 -0.025 0.000 1.032 129 T HN 0.546 nan 8.240 nan 0.000 0.485 130 F N 2.074 122.036 119.950 0.021 0.000 2.457 130 F HA -0.118 4.409 4.527 0.000 0.000 0.290 130 F C -2.333 173.472 175.800 0.008 0.000 1.058 130 F CA -0.785 57.224 58.000 0.015 0.000 1.051 130 F CB -1.542 37.465 39.000 0.012 0.000 1.331 130 F HN 0.164 nan 8.300 nan 0.000 0.814 131 P HA 0.365 nan 4.420 nan 0.000 0.282 131 P C -2.274 175.066 177.300 0.067 0.000 1.259 131 P CA -1.636 61.511 63.100 0.078 0.000 0.826 131 P CB 0.962 32.686 31.700 0.041 0.000 1.064 132 P HA -0.125 nan 4.420 nan 0.000 0.275 132 P C 1.169 178.483 177.300 0.023 0.000 1.255 132 P CA 1.280 64.393 63.100 0.021 0.000 0.843 132 P CB -0.415 31.290 31.700 0.008 0.000 0.948 133 G N -2.060 106.746 108.800 0.010 0.000 2.230 133 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 133 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 133 G C 0.444 175.360 174.900 0.026 0.000 0.987 133 G CA 0.422 45.529 45.100 0.011 0.000 0.664 133 G HN 0.441 nan 8.290 nan 0.000 0.539 134 M N 1.045 120.670 119.600 0.042 0.000 2.228 134 M HA 0.279 4.759 4.480 0.000 0.000 0.326 134 M C -1.785 174.561 176.300 0.076 0.000 1.122 134 M CA -1.245 54.099 55.300 0.074 0.000 1.161 134 M CB 0.668 33.342 32.600 0.124 0.000 1.437 134 M HN -0.018 nan 8.290 nan 0.000 0.465 135 P HA 0.298 nan 4.420 nan 0.000 0.284 135 P C -1.417 176.052 177.300 0.282 0.000 1.432 135 P CA -0.347 62.861 63.100 0.179 0.000 0.929 135 P CB -0.006 31.826 31.700 0.221 0.000 1.158 136 c N 3.524 122.196 118.600 0.120 0.000 2.614 136 c HA 0.687 5.257 4.570 0.000 0.000 0.320 136 c C -0.654 173.384 174.090 -0.086 0.000 1.200 136 c CA -0.220 56.196 56.329 0.145 0.000 1.700 136 c CB 1.022 43.519 42.510 -0.022 0.000 2.275 136 c HN 0.556 nan 8.230 nan 0.000 0.492 137 W N 0.638 121.941 121.300 0.005 0.000 3.032 137 W HA 0.687 5.347 4.660 0.000 0.000 0.335 137 W C -0.627 175.715 176.519 -0.295 0.000 1.154 137 W CA -0.620 56.647 57.345 -0.131 0.000 1.204 137 W CB 1.355 30.717 29.460 -0.164 0.000 1.416 137 W HN 0.451 nan 8.180 nan 0.000 0.521 138 V N 3.033 122.888 119.914 -0.097 0.000 2.604 138 V HA 0.854 4.974 4.120 0.000 0.000 0.305 138 V C -0.631 175.307 176.094 -0.261 0.000 1.043 138 V CA -0.489 61.717 62.300 -0.156 0.000 0.888 138 V CB 1.797 33.605 31.823 -0.025 0.000 0.995 138 V HN 0.579 nan 8.190 nan 0.000 0.429 139 T N 2.595 116.933 114.554 -0.360 0.000 2.893 139 T HA 0.974 5.324 4.350 0.000 0.000 0.293 139 T C -0.230 174.236 174.700 -0.390 0.000 1.027 139 T CA -0.090 61.716 62.100 -0.490 0.000 0.988 139 T CB 1.626 69.966 68.868 -0.879 0.000 1.043 139 T HN 1.740 nan 8.240 nan 0.000 0.461 140 G N 0.382 108.907 108.800 -0.458 0.000 2.322 140 G HA2 0.387 4.347 3.960 0.000 0.000 0.295 140 G HA3 0.387 4.347 3.960 0.000 0.000 0.295 140 G C -1.218 173.424 174.900 -0.430 0.000 1.369 140 G CA -0.847 43.986 45.100 -0.446 0.000 0.821 140 G HN 0.660 nan 8.290 nan 0.000 0.536 141 W N 1.221 122.471 121.300 -0.083 0.000 3.067 141 W HA 0.417 5.077 4.660 0.000 0.000 0.417 141 W C 0.980 177.464 176.519 -0.058 0.000 1.029 141 W CA -0.195 57.062 57.345 -0.147 0.000 1.992 141 W CB 0.743 29.937 29.460 -0.443 0.000 1.122 141 W HN 0.790 nan 8.180 nan 0.000 0.681 142 G N 0.768 109.683 108.800 0.192 0.000 2.621 142 G HA2 0.105 4.065 3.960 0.000 0.000 0.271 142 G HA3 0.105 4.065 3.960 0.000 0.000 0.271 142 G C -0.137 174.855 174.900 0.154 0.000 1.236 142 G CA -0.443 44.772 45.100 0.192 0.000 0.958 142 G HN -0.160 nan 8.290 nan 0.000 0.512 143 D N -0.553 119.932 120.400 0.142 0.000 2.478 143 D HA 0.026 4.666 4.640 0.000 0.000 0.234 143 D C 1.674 178.030 176.300 0.092 0.000 1.154 143 D CA 0.093 54.166 54.000 0.120 0.000 0.874 143 D CB 1.545 42.408 40.800 0.104 0.000 1.198 143 D HN 0.224 nan 8.370 nan 0.000 0.455 144 V N -1.741 118.225 119.914 0.087 0.000 3.541 144 V HA 0.139 4.259 4.120 0.000 0.000 0.267 144 V C 0.525 176.648 176.094 0.048 0.000 1.213 144 V CA 0.695 63.034 62.300 0.064 0.000 1.149 144 V CB 0.026 31.889 31.823 0.066 0.000 0.822 144 V HN 0.409 nan 8.190 nan 0.000 0.462 145 D N -0.658 119.773 120.400 0.051 0.000 2.725 145 D HA 0.223 4.863 4.640 0.000 0.000 0.292 145 D C -1.389 174.937 176.300 0.043 0.000 1.288 145 D CA -0.670 53.354 54.000 0.039 0.000 0.784 145 D CB 1.403 42.222 40.800 0.033 0.000 1.308 145 D HN 0.261 nan 8.370 nan 0.000 0.429 146 N N 1.356 120.075 118.700 0.033 0.000 2.440 146 N HA 0.264 5.004 4.740 0.000 0.000 0.265 146 N C -0.349 175.184 175.510 0.040 0.000 1.239 146 N CA 0.443 53.514 53.050 0.035 0.000 0.909 146 N CB 0.337 38.839 38.487 0.025 0.000 1.066 146 N HN 0.388 nan 8.380 nan 0.000 0.474 150 R N 1.892 122.462 120.500 0.115 0.000 2.641 150 R HA 0.228 4.568 4.340 0.000 0.000 0.269 150 R C 0.755 177.164 176.300 0.183 0.000 1.074 150 R CA -0.455 55.740 56.100 0.158 0.000 1.133 150 R CB 0.515 30.925 30.300 0.183 0.000 1.029 150 R HN 0.436 nan 8.270 nan 0.000 0.488 151 L N 3.501 124.864 121.223 0.234 0.000 2.469 151 L HA 0.081 4.421 4.340 0.000 0.000 0.172 151 L C -1.033 176.032 176.870 0.324 0.000 1.042 151 L CA -0.167 54.831 54.840 0.262 0.000 0.992 151 L CB -0.589 41.662 42.059 0.320 0.000 1.556 151 L HN 0.516 nan 8.230 nan 0.000 0.497 152 P HA -0.198 nan 4.420 nan 0.000 0.286 152 P C -0.597 176.614 177.300 -0.148 0.000 1.402 152 P CA 0.388 63.234 63.100 -0.423 0.000 0.755 152 P CB -1.327 30.220 31.700 -0.256 0.000 1.377 153 F N -2.690 117.375 119.950 0.192 0.000 2.572 153 F HA -0.147 4.380 4.527 0.000 0.000 0.282 153 F C -1.866 174.117 175.800 0.306 0.000 1.047 153 F CA -0.868 57.262 58.000 0.216 0.000 1.022 153 F CB -2.595 36.483 39.000 0.128 0.000 1.226 153 F HN 0.207 nan 8.300 nan 0.000 0.827 154 P HA 0.267 nan 4.420 nan 0.000 0.286 154 P C 0.128 177.564 177.300 0.226 0.000 1.261 154 P CA -0.629 62.609 63.100 0.231 0.000 0.821 154 P CB 1.872 33.623 31.700 0.084 0.000 1.013 155 L N 2.814 124.114 121.223 0.128 0.000 2.559 155 L HA 0.018 4.359 4.340 0.000 0.000 0.274 155 L C 0.636 177.339 176.870 -0.278 0.000 1.205 155 L CA 0.751 55.311 54.840 -0.466 0.000 0.907 155 L CB -0.071 41.724 42.059 -0.439 0.000 1.153 155 L HN 0.434 nan 8.230 nan 0.000 0.490 156 K N 4.144 124.350 120.400 -0.323 0.000 2.185 156 K HA 0.435 4.755 4.320 0.000 0.000 0.240 156 K C -0.870 175.618 176.600 -0.187 0.000 0.983 156 K CA -0.624 55.572 56.287 -0.152 0.000 0.873 156 K CB 1.723 34.178 32.500 -0.074 0.000 1.118 156 K HN 0.638 nan 8.250 nan 0.000 0.441 157 Q N 0.548 120.318 119.800 -0.050 0.000 2.377 157 Q HA 0.605 4.945 4.340 0.000 0.000 0.279 157 Q C -1.983 174.102 176.000 0.142 0.000 1.049 157 Q CA -0.894 54.902 55.803 -0.011 0.000 0.825 157 Q CB 2.361 31.172 28.738 0.121 0.000 1.401 157 Q HN 0.362 nan 8.270 nan 0.000 0.404 158 V N 1.823 121.816 119.914 0.131 0.000 2.891 158 V HA 0.412 4.532 4.120 0.000 0.000 0.304 158 V C -1.491 174.413 176.094 -0.317 0.000 1.171 158 V CA -0.702 61.593 62.300 -0.010 0.000 0.943 158 V CB 2.143 33.933 31.823 -0.055 0.000 1.037 158 V HN 0.850 nan 8.190 nan 0.000 0.427 159 K N 5.769 125.676 120.400 -0.823 0.000 2.276 159 K HA 0.585 4.905 4.320 0.000 0.000 0.285 159 K C -0.822 175.425 176.600 -0.587 0.000 1.062 159 K CA -0.233 55.273 56.287 -1.301 0.000 0.918 159 K CB 1.214 32.722 32.500 -1.653 0.000 1.055 159 K HN 0.722 nan 8.250 nan 0.000 0.477 160 V N 2.094 121.741 119.914 -0.445 0.000 2.628 160 V HA 0.594 4.714 4.120 0.000 0.000 0.306 160 V C -2.541 173.435 176.094 -0.196 0.000 1.045 160 V CA -2.499 59.653 62.300 -0.247 0.000 0.905 160 V CB 1.267 32.991 31.823 -0.165 0.000 0.997 160 V HN 0.707 nan 8.190 nan 0.000 0.436 161 P HA 0.463 nan 4.420 nan 0.000 0.287 161 P C -0.216 177.042 177.300 -0.070 0.000 1.307 161 P CA -0.210 62.836 63.100 -0.090 0.000 0.777 161 P CB 1.036 32.694 31.700 -0.070 0.000 0.883 162 I N 3.805 124.339 120.570 -0.060 0.000 2.696 162 I HA 0.193 4.363 4.170 0.000 0.000 0.284 162 I C 0.971 177.070 176.117 -0.030 0.000 1.129 162 I CA 0.047 61.318 61.300 -0.048 0.000 1.410 162 I CB 0.494 38.479 38.000 -0.025 0.000 1.399 162 I HN 0.290 nan 8.210 nan 0.000 0.579 163 M N 4.800 124.383 119.600 -0.028 0.000 2.464 163 M HA 0.321 4.801 4.480 0.000 0.000 0.308 163 M C -0.491 175.787 176.300 -0.037 0.000 1.127 163 M CA -0.603 54.676 55.300 -0.035 0.000 0.913 163 M CB 1.920 34.499 32.600 -0.036 0.000 1.689 163 M HN 0.499 nan 8.290 nan 0.000 0.445 164 E N 1.610 121.774 120.200 -0.059 0.000 2.442 164 E HA -0.054 4.296 4.350 0.000 0.000 0.262 164 E C 0.257 176.821 176.600 -0.059 0.000 1.004 164 E CA 0.110 56.481 56.400 -0.049 0.000 0.928 164 E CB 0.719 30.363 29.700 -0.095 0.000 0.937 164 E HN 0.648 nan 8.360 nan 0.000 0.446 165 N N 1.267 119.973 118.700 0.010 0.000 2.149 165 N HA -0.225 4.515 4.740 0.000 0.000 0.188 165 N C 1.535 177.069 175.510 0.039 0.000 1.019 165 N CA 1.753 54.814 53.050 0.019 0.000 0.857 165 N CB -0.184 38.334 38.487 0.052 0.000 0.997 165 N HN 0.548 nan 8.380 nan 0.000 0.426 166 H N -0.979 118.100 119.070 0.015 0.000 2.403 166 H HA 0.152 4.708 4.556 0.000 0.000 0.298 166 H C 1.642 176.985 175.328 0.025 0.000 1.059 166 H CA 0.781 56.841 56.048 0.019 0.000 1.363 166 H CB -0.211 29.564 29.762 0.020 0.000 1.410 166 H HN 0.041 nan 8.280 nan 0.000 0.528 167 I N 0.630 120.865 120.570 -0.558 0.000 2.394 167 I HA -0.230 3.940 4.170 0.000 0.000 0.251 167 I C 2.620 178.677 176.117 -0.099 0.000 1.136 167 I CA 0.718 61.813 61.300 -0.341 0.000 1.425 167 I CB -1.260 36.542 38.000 -0.330 0.000 1.079 167 I HN 0.562 nan 8.210 nan 0.000 0.425 168 c N 0.972 119.530 118.600 -0.070 0.000 2.453 168 c HA -0.201 4.369 4.570 0.000 0.000 0.277 168 c C 2.654 176.786 174.090 0.071 0.000 1.262 168 c CA 1.374 57.708 56.329 0.007 0.000 1.718 168 c CB -0.919 41.565 42.510 -0.042 0.000 2.031 168 c HN 0.526 nan 8.230 nan 0.000 0.480 169 D N 0.234 120.654 120.400 0.033 0.000 2.123 169 D HA -0.101 4.539 4.640 0.000 0.000 0.196 169 D C 2.221 178.594 176.300 0.123 0.000 0.992 169 D CA 1.839 55.881 54.000 0.071 0.000 0.833 169 D CB -0.126 40.714 40.800 0.068 0.000 0.954 169 D HN 0.557 nan 8.370 nan 0.000 0.455 170 A N 0.119 122.995 122.820 0.094 0.000 1.883 170 A HA -0.199 4.121 4.320 0.000 0.000 0.217 170 A C 2.116 179.751 177.584 0.084 0.000 1.186 170 A CA 1.774 53.862 52.037 0.086 0.000 0.624 170 A CB -0.505 18.536 19.000 0.068 0.000 0.822 170 A HN 0.074 nan 8.150 nan 0.000 0.444 171 K N -1.073 119.377 120.400 0.084 0.000 2.103 171 K HA -0.097 4.223 4.320 0.000 0.000 0.207 171 K C 1.603 178.230 176.600 0.044 0.000 1.048 171 K CA 1.418 57.738 56.287 0.054 0.000 0.930 171 K CB -0.657 31.872 32.500 0.049 0.000 0.716 171 K HN 0.623 nan 8.250 nan 0.000 0.444 172 Y N 0.566 120.859 120.300 -0.012 0.000 2.159 172 Y HA -0.082 4.468 4.550 0.000 0.000 0.263 172 Y C 0.521 176.433 175.900 0.020 0.000 1.082 172 Y CA 0.809 58.910 58.100 0.001 0.000 1.072 172 Y CB -0.408 38.055 38.460 0.005 0.000 1.003 172 Y HN -0.304 nan 8.280 nan 0.000 0.474 173 V N 1.448 121.384 119.914 0.036 0.000 3.858 173 V HA -0.329 3.791 4.120 0.000 0.000 0.532 173 V C 0.018 176.141 176.094 0.048 0.000 0.683 173 V CA 0.209 62.531 62.300 0.037 0.000 2.076 173 V CB -0.620 31.224 31.823 0.035 0.000 2.467 173 V HN 0.340 nan 8.190 nan 0.000 0.517 174 R N 3.928 124.454 120.500 0.043 0.000 2.316 174 R HA 0.420 4.760 4.340 0.000 0.000 0.314 174 R C 0.983 177.318 176.300 0.059 0.000 1.069 174 R CA -0.180 55.949 56.100 0.049 0.000 0.959 174 R CB 0.515 30.839 30.300 0.040 0.000 0.987 174 R HN 0.704 nan 8.270 nan 0.000 0.446 175 I N 2.384 122.999 120.570 0.074 0.000 2.681 175 I HA -0.039 4.131 4.170 0.000 0.000 0.247 175 I C 0.285 176.455 176.117 0.088 0.000 1.091 175 I CA 0.408 61.773 61.300 0.109 0.000 1.442 175 I CB 0.396 38.491 38.000 0.159 0.000 1.219 175 I HN 0.256 nan 8.210 nan 0.000 0.451 176 V N 5.088 124.986 119.914 -0.026 0.000 2.352 176 V HA 0.117 4.237 4.120 0.000 0.000 0.253 176 V C 0.490 176.584 176.094 0.000 0.000 1.083 176 V CA -0.326 61.925 62.300 -0.082 0.000 0.993 176 V CB -0.705 31.006 31.823 -0.187 0.000 1.111 176 V HN 0.236 nan 8.190 nan 0.000 0.490 177 R N 2.652 123.177 120.500 0.040 0.000 2.801 177 R HA 0.137 4.477 4.340 0.000 0.000 0.273 177 R C 0.655 176.944 176.300 -0.019 0.000 1.080 177 R CA -0.549 55.559 56.100 0.014 0.000 1.197 177 R CB 0.565 30.870 30.300 0.008 0.000 1.109 177 R HN 0.451 nan 8.270 nan 0.000 0.535 178 D N 0.820 121.201 120.400 -0.032 0.000 2.219 178 D HA -0.119 4.521 4.640 0.000 0.000 0.205 178 D C 0.817 177.026 176.300 -0.151 0.000 0.970 178 D CA 1.283 55.270 54.000 -0.023 0.000 0.851 178 D CB -0.083 40.756 40.800 0.065 0.000 0.943 178 D HN 0.529 nan 8.370 nan 0.000 0.488 179 D N -0.696 119.435 120.400 -0.448 0.000 2.325 179 D HA -0.020 4.620 4.640 0.000 0.000 0.234 179 D C 0.447 176.634 176.300 -0.188 0.000 1.122 179 D CA 0.008 53.548 54.000 -0.766 0.000 0.850 179 D CB -0.196 39.827 40.800 -1.296 0.000 0.921 179 D HN 0.188 nan 8.370 nan 0.000 0.513 180 M N 0.221 119.777 119.600 -0.073 0.000 2.724 180 M HA 0.530 5.010 4.480 0.000 0.000 0.310 180 M C -0.887 175.424 176.300 0.019 0.000 1.217 180 M CA -1.063 54.241 55.300 0.007 0.000 0.894 180 M CB 3.245 35.855 32.600 0.017 0.000 1.719 180 M HN -0.093 nan 8.290 nan 0.000 0.479 181 L N 0.077 121.322 121.223 0.036 0.000 2.445 181 L HA 0.653 4.993 4.340 0.000 0.000 0.262 181 L C -1.863 175.043 176.870 0.059 0.000 0.974 181 L CA -0.513 54.351 54.840 0.041 0.000 0.822 181 L CB 2.064 44.146 42.059 0.040 0.000 1.339 181 L HN 0.804 nan 8.230 nan 0.000 0.409 182 c N 3.618 122.227 118.600 0.016 0.000 2.382 182 c HA 0.985 5.555 4.570 0.000 0.000 0.327 182 c C 0.095 174.199 174.090 0.024 0.000 1.250 182 c CA -0.322 56.020 56.329 0.021 0.000 1.707 182 c CB 0.772 43.256 42.510 -0.044 0.000 2.272 182 c HN 0.880 nan 8.230 nan 0.000 0.506 183 A N 2.457 125.329 122.820 0.088 0.000 2.566 183 A HA 0.940 5.260 4.320 0.000 0.000 0.297 183 A C -0.429 177.198 177.584 0.071 0.000 1.059 183 A CA 0.404 52.451 52.037 0.018 0.000 0.691 183 A CB 1.019 19.933 19.000 -0.143 0.000 1.282 183 A HN 2.449 nan 8.150 nan 0.000 0.401 184 G N 0.809 109.610 108.800 0.001 0.000 2.440 184 G HA2 0.384 4.344 3.960 0.000 0.000 0.684 184 G HA3 0.384 4.344 3.960 0.000 0.000 0.684 184 G C -0.966 173.925 174.900 -0.014 0.000 1.309 184 G CA -0.184 44.914 45.100 -0.003 0.000 0.931 184 G HN 2.031 nan 8.290 nan 0.000 0.612 185 N N -2.930 115.757 118.700 -0.023 0.000 3.316 185 N HA 0.598 5.338 4.740 0.000 0.000 0.300 185 N C 1.018 176.513 175.510 -0.026 0.000 1.567 185 N CA -0.069 52.965 53.050 -0.026 0.000 0.821 185 N CB 1.152 39.620 38.487 -0.032 0.000 1.748 185 N HN 1.052 nan 8.380 nan 0.000 0.603 186 T N -2.548 111.989 114.554 -0.027 0.000 3.227 186 T HA 0.111 4.461 4.350 0.000 0.000 0.257 186 T C 1.163 175.851 174.700 -0.021 0.000 1.162 186 T CA 0.752 62.837 62.100 -0.025 0.000 1.051 186 T CB -0.288 68.564 68.868 -0.026 0.000 0.953 186 T HN 0.440 nan 8.240 nan 0.000 0.535 187 R N 0.311 120.797 120.500 -0.023 0.000 2.507 187 R HA 0.346 4.686 4.340 0.000 0.000 0.230 187 R C -0.145 176.140 176.300 -0.026 0.000 0.897 187 R CA 0.036 56.123 56.100 -0.021 0.000 1.006 187 R CB 0.782 31.068 30.300 -0.024 0.000 1.341 187 R HN 0.288 nan 8.270 nan 0.000 0.604 188 R N 0.264 120.744 120.500 -0.033 0.000 2.538 188 R HA 0.493 4.833 4.340 0.000 0.000 0.292 188 R C -1.529 174.755 176.300 -0.027 0.000 1.008 188 R CA -0.796 55.279 56.100 -0.042 0.000 0.896 188 R CB 1.985 32.238 30.300 -0.078 0.000 1.187 188 R HN -0.120 nan 8.270 nan 0.000 0.440 189 D N 0.674 121.065 120.400 -0.014 0.000 2.728 189 D HA 0.140 4.780 4.640 0.000 0.000 0.249 189 D C -0.803 175.505 176.300 0.014 0.000 1.225 189 D CA -0.167 53.837 54.000 0.007 0.000 0.748 189 D CB 1.976 42.775 40.800 -0.002 0.000 1.326 189 D HN 0.478 nan 8.370 nan 0.000 0.426 190 S N -0.127 115.589 115.700 0.026 0.000 2.681 190 S HA 0.801 5.271 4.470 0.000 0.000 0.270 190 S C 0.075 174.675 174.600 -0.000 0.000 1.209 190 S CA -0.483 57.727 58.200 0.016 0.000 0.988 190 S CB 1.593 64.799 63.200 0.010 0.000 1.006 190 S HN 0.706 nan 8.310 nan 0.000 0.558 191 c N -0.385 118.228 118.600 0.021 0.000 3.314 191 c HA 0.399 4.969 4.570 0.000 0.000 0.344 191 c C -1.211 172.924 174.090 0.074 0.000 1.461 191 c CA -0.634 55.719 56.329 0.040 0.000 1.249 191 c CB 1.046 43.585 42.510 0.049 0.000 1.632 191 c HN 1.012 nan 8.230 nan 0.000 0.452 192 Q N 1.008 120.862 119.800 0.091 0.000 2.304 192 Q HA 0.344 4.684 4.340 0.000 0.000 0.315 192 Q C 1.088 177.182 176.000 0.156 0.000 1.075 192 Q CA 1.450 57.329 55.803 0.126 0.000 0.988 192 Q CB 0.153 28.961 28.738 0.116 0.000 1.146 192 Q HN 1.395 nan 8.270 nan 0.000 0.383 193 G N 2.912 111.825 108.800 0.189 0.000 2.313 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 193 G C 0.393 175.475 174.900 0.304 0.000 1.023 193 G CA 0.101 45.368 45.100 0.278 0.000 0.626 193 G HN 0.650 nan 8.290 nan 0.000 0.503 194 D N 1.455 121.965 120.400 0.183 0.000 2.349 194 D HA 0.228 4.868 4.640 0.000 0.000 0.215 194 D C 1.259 177.609 176.300 0.084 0.000 1.016 194 D CA 0.702 54.777 54.000 0.125 0.000 0.870 194 D CB 0.188 41.026 40.800 0.062 0.000 0.917 194 D HN 0.380 nan 8.370 nan 0.000 0.524 195 S N -0.311 115.441 115.700 0.086 0.000 2.558 195 S HA 0.290 4.760 4.470 0.000 0.000 0.291 195 S C 1.632 176.210 174.600 -0.037 0.000 1.306 195 S CA 0.709 58.938 58.200 0.048 0.000 1.056 195 S CB 0.960 64.209 63.200 0.081 0.000 0.836 195 S HN 0.468 nan 8.310 nan 0.000 0.504 196 G N 2.028 110.800 108.800 -0.046 0.000 2.267 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 196 G C 0.474 175.375 174.900 0.001 0.000 0.998 196 G CA 0.040 45.105 45.100 -0.059 0.000 0.620 196 G HN 1.140 nan 8.290 nan 0.000 0.529 197 G N 0.715 109.531 108.800 0.027 0.000 2.651 197 G HA2 0.585 4.545 3.960 0.000 0.000 0.260 197 G HA3 0.585 4.545 3.960 0.000 0.000 0.260 197 G C -2.078 172.848 174.900 0.045 0.000 1.216 197 G CA -0.118 45.005 45.100 0.038 0.000 0.913 197 G HN 0.409 nan 8.290 nan 0.000 0.535 198 P HA 0.406 nan 4.420 nan 0.000 0.290 198 P C -1.160 176.107 177.300 -0.056 0.000 1.283 198 P CA -0.767 62.328 63.100 -0.008 0.000 0.869 198 P CB 2.043 33.741 31.700 -0.004 0.000 1.100 199 L N 4.008 125.160 121.223 -0.120 0.000 2.342 199 L HA 0.514 4.854 4.340 0.000 0.000 0.276 199 L C -0.839 175.901 176.870 -0.217 0.000 0.997 199 L CA -0.804 53.888 54.840 -0.247 0.000 0.838 199 L CB 1.222 42.955 42.059 -0.544 0.000 1.224 199 L HN 0.237 nan 8.230 nan 0.000 0.416 200 V N 1.586 121.442 119.914 -0.097 0.000 2.715 200 V HA 0.789 4.910 4.120 0.000 0.000 0.310 200 V C -0.496 175.776 176.094 0.298 0.000 1.054 200 V CA -0.642 61.684 62.300 0.044 0.000 0.928 200 V CB 1.386 33.283 31.823 0.123 0.000 1.007 200 V HN 0.849 nan 8.190 nan 0.000 0.437 201 c N 3.218 122.037 118.600 0.365 0.000 2.482 201 c HA 0.568 5.138 4.570 0.000 0.000 0.317 201 c C -0.019 174.345 174.090 0.456 0.000 1.197 201 c CA -0.846 55.756 56.329 0.455 0.000 1.432 201 c CB 1.320 44.004 42.510 0.290 0.000 2.062 201 c HN 1.059 nan 8.230 nan 0.000 0.471 202 K N 2.276 122.763 120.400 0.146 0.000 2.310 202 K HA 0.503 4.823 4.320 0.000 0.000 0.290 202 K C -0.863 175.682 176.600 -0.091 0.000 1.077 202 K CA -0.011 56.061 56.287 -0.359 0.000 0.922 202 K CB 0.328 32.263 32.500 -0.943 0.000 1.057 202 K HN 0.601 nan 8.250 nan 0.000 0.479 203 V N 4.844 124.743 119.914 -0.025 0.000 2.384 203 V HA 0.144 4.264 4.120 0.000 0.000 0.287 203 V C -0.270 175.792 176.094 -0.054 0.000 1.020 203 V CA -1.107 61.188 62.300 -0.008 0.000 0.850 203 V CB 0.958 32.794 31.823 0.021 0.000 0.987 203 V HN 0.989 nan 8.190 nan 0.000 0.436 204 N N 3.973 122.636 118.700 -0.060 0.000 2.666 204 N HA -0.211 4.529 4.740 0.000 0.000 0.274 204 N C 1.133 176.600 175.510 -0.072 0.000 1.043 204 N CA 0.653 53.668 53.050 -0.059 0.000 0.782 204 N CB -0.744 37.717 38.487 -0.044 0.000 0.912 204 N HN 1.478 nan 8.380 nan 0.000 0.556 205 G N -1.180 107.553 108.800 -0.112 0.000 2.155 205 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 205 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 205 G C 0.045 174.864 174.900 -0.135 0.000 0.983 205 G CA 0.779 45.803 45.100 -0.126 0.000 0.676 205 G HN 0.596 nan 8.290 nan 0.000 0.528 206 T N -0.724 113.747 114.554 -0.138 0.000 2.916 206 T HA 0.459 4.809 4.350 0.000 0.000 0.298 206 T C -0.560 174.127 174.700 -0.022 0.000 1.031 206 T CA -0.598 61.468 62.100 -0.057 0.000 0.993 206 T CB 1.276 70.161 68.868 0.028 0.000 1.045 206 T HN 0.317 nan 8.240 nan 0.000 0.454 207 W N 3.182 124.563 121.300 0.134 0.000 2.356 207 W HA 0.563 5.223 4.660 0.000 0.000 0.311 207 W C -0.305 176.243 176.519 0.048 0.000 1.328 207 W CA -0.704 56.728 57.345 0.144 0.000 1.251 207 W CB 0.428 30.041 29.460 0.256 0.000 1.280 207 W HN 0.281 nan 8.180 nan 0.000 0.524 208 L N 3.251 124.683 121.223 0.348 0.000 2.362 208 L HA 0.288 4.628 4.340 0.000 0.000 0.275 208 L C 0.152 177.066 176.870 0.073 0.000 0.998 208 L CA -1.122 53.856 54.840 0.230 0.000 0.820 208 L CB 1.844 44.154 42.059 0.420 0.000 1.270 208 L HN 0.291 nan 8.230 nan 0.000 0.415 209 Q N 1.622 121.383 119.800 -0.065 0.000 2.324 209 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 209 Q C 0.573 176.439 176.000 -0.224 0.000 1.080 209 Q CA -0.089 55.603 55.803 -0.184 0.000 0.907 209 Q CB 1.542 30.160 28.738 -0.199 0.000 1.274 209 Q HN 0.867 nan 8.270 nan 0.000 0.434 210 A N 3.201 125.709 122.820 -0.520 0.000 2.016 210 A HA 0.249 4.569 4.320 0.000 0.000 0.217 210 A C 0.797 178.176 177.584 -0.342 0.000 1.162 210 A CA 1.183 52.716 52.037 -0.840 0.000 0.662 210 A CB 0.299 18.471 19.000 -1.381 0.000 0.812 210 A HN 0.745 nan 8.150 nan 0.000 0.450 211 G N -2.457 106.202 108.800 -0.235 0.000 2.606 211 G HA2 0.470 4.430 3.960 0.000 0.000 0.300 211 G HA3 0.470 4.430 3.960 0.000 0.000 0.300 211 G C -1.637 173.276 174.900 0.021 0.000 1.360 211 G CA 0.281 45.345 45.100 -0.059 0.000 0.783 211 G HN 0.852 nan 8.290 nan 0.000 0.484 212 V N 0.247 120.241 119.914 0.133 0.000 2.577 212 V HA 0.584 4.704 4.120 0.000 0.000 0.303 212 V C -0.104 176.105 176.094 0.191 0.000 1.042 212 V CA -0.684 61.693 62.300 0.128 0.000 0.872 212 V CB 1.493 33.343 31.823 0.045 0.000 0.998 212 V HN 0.859 nan 8.190 nan 0.000 0.423 213 V N 6.211 126.230 119.914 0.175 0.000 2.625 213 V HA 0.089 4.209 4.120 0.000 0.000 0.305 213 V C 1.182 177.261 176.094 -0.025 0.000 1.055 213 V CA 1.704 63.973 62.300 -0.050 0.000 1.209 213 V CB 0.539 32.359 31.823 -0.004 0.000 0.877 213 V HN 1.115 nan 8.190 nan 0.000 0.489 214 S N 4.616 120.248 115.700 -0.112 0.000 3.334 214 S HA 0.377 4.847 4.470 0.000 0.000 0.224 214 S C -0.011 174.710 174.600 0.201 0.000 0.959 214 S CA 0.229 58.519 58.200 0.150 0.000 0.815 214 S CB 0.519 63.850 63.200 0.219 0.000 0.861 214 S HN 0.909 nan 8.310 nan 0.000 0.596 215 W N 0.092 121.279 121.300 -0.188 0.000 2.894 215 W HA 0.622 5.282 4.660 0.000 0.000 0.424 215 W C -0.299 176.145 176.519 -0.124 0.000 1.072 215 W CA -0.231 57.016 57.345 -0.162 0.000 1.194 215 W CB 0.174 29.535 29.460 -0.165 0.000 1.471 215 W HN 0.775 nan 8.180 nan 0.000 0.608 216 G N 0.190 109.033 108.800 0.071 0.000 2.337 216 G HA2 0.296 4.256 3.960 0.000 0.000 0.298 216 G HA3 0.296 4.256 3.960 0.000 0.000 0.298 216 G C -1.918 173.120 174.900 0.231 0.000 1.335 216 G CA -0.924 44.120 45.100 -0.094 0.000 0.875 216 G HN 0.576 nan 8.290 nan 0.000 0.579 220 c N 1.019 119.622 118.600 0.005 0.000 3.290 220 c HA 0.798 5.368 4.570 0.000 0.000 0.206 220 c C -0.246 173.839 174.090 -0.008 0.000 1.639 220 c CA -0.646 55.683 56.329 -0.001 0.000 1.408 220 c CB -1.236 41.281 42.510 0.012 0.000 2.197 220 c HN 0.615 nan 8.230 nan 0.000 0.508 221 Q N 0.087 119.864 119.800 -0.039 0.000 2.920 221 Q HA 0.150 4.490 4.340 0.000 0.000 0.255 221 Q C -3.158 172.800 176.000 -0.070 0.000 0.976 221 Q CA -0.825 54.947 55.803 -0.051 0.000 0.862 221 Q CB 0.961 29.662 28.738 -0.062 0.000 1.952 221 Q HN 0.045 nan 8.270 nan 0.000 0.489 222 P HA 0.064 nan 4.420 nan 0.000 0.264 222 P C -0.232 177.004 177.300 -0.106 0.000 1.193 222 P CA 0.443 63.502 63.100 -0.069 0.000 0.763 222 P CB 0.247 31.914 31.700 -0.054 0.000 0.810 223 N N 1.669 120.309 118.700 -0.099 0.000 2.741 223 N HA -0.178 4.562 4.740 0.000 0.000 0.250 223 N C -0.551 174.807 175.510 -0.253 0.000 1.115 223 N CA 0.822 53.795 53.050 -0.129 0.000 0.724 223 N CB -0.871 37.543 38.487 -0.122 0.000 1.090 223 N HN 0.495 nan 8.380 nan 0.000 0.558 224 R N -0.713 119.654 120.500 -0.222 0.000 2.653 224 R HA 0.295 4.635 4.340 0.000 0.000 0.269 224 R C -2.589 173.702 176.300 -0.015 0.000 1.603 224 R CA -1.264 54.635 56.100 -0.334 0.000 1.671 224 R CB 0.916 30.979 30.300 -0.396 0.000 1.300 224 R HN 0.055 nan 8.270 nan 0.000 0.668 225 P HA -0.012 nan 4.420 nan 0.000 0.267 225 P C 0.674 177.994 177.300 0.034 0.000 1.200 225 P CA 0.172 63.320 63.100 0.080 0.000 0.772 225 P CB 0.664 32.409 31.700 0.074 0.000 0.855 226 G N 2.056 110.846 108.800 -0.017 0.000 2.441 226 G HA2 0.358 4.318 3.960 0.000 0.000 0.243 226 G HA3 0.358 4.318 3.960 0.000 0.000 0.243 226 G C -0.429 174.307 174.900 -0.273 0.000 1.281 226 G CA -0.403 44.599 45.100 -0.164 0.000 0.854 226 G HN 0.402 nan 8.290 nan 0.000 0.560 227 I N 1.121 121.331 120.570 -0.600 0.000 2.404 227 I HA 0.345 4.515 4.170 0.000 0.000 0.293 227 I C -0.868 174.890 176.117 -0.598 0.000 0.992 227 I CA -0.663 60.270 61.300 -0.612 0.000 1.149 227 I CB 1.618 38.932 38.000 -1.143 0.000 1.315 227 I HN 0.364 nan 8.210 nan 0.000 0.446 228 Y N 2.643 122.838 120.300 -0.175 0.000 2.509 228 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 228 Y C 0.494 176.375 175.900 -0.032 0.000 1.038 228 Y CA -0.964 57.089 58.100 -0.079 0.000 1.089 228 Y CB 1.760 40.168 38.460 -0.086 0.000 1.241 228 Y HN 0.362 nan 8.280 nan 0.000 0.468 229 T N 3.178 117.819 114.554 0.144 0.000 2.794 229 T HA 0.261 4.611 4.350 0.000 0.000 0.296 229 T C 0.119 174.895 174.700 0.128 0.000 0.949 229 T CA -0.644 61.514 62.100 0.096 0.000 1.101 229 T CB 0.000 68.874 68.868 0.009 0.000 0.905 229 T HN 0.323 nan 8.240 nan 0.000 0.516 230 R N 2.809 123.398 120.500 0.148 0.000 2.351 230 R HA 0.145 4.485 4.340 0.000 0.000 0.318 230 R C 1.133 177.590 176.300 0.262 0.000 1.055 230 R CA -0.302 55.901 56.100 0.172 0.000 0.968 230 R CB 0.441 30.843 30.300 0.171 0.000 0.974 230 R HN 0.461 nan 8.270 nan 0.000 0.439 231 V N 2.468 122.498 119.914 0.193 0.000 2.427 231 V HA -0.242 3.878 4.120 0.000 0.000 0.248 231 V C 2.381 178.624 176.094 0.248 0.000 1.051 231 V CA 2.302 64.731 62.300 0.216 0.000 1.048 231 V CB -0.578 31.319 31.823 0.123 0.000 0.666 231 V HN 0.924 nan 8.190 nan 0.000 0.456 232 T N -1.891 112.808 114.554 0.241 0.000 2.803 232 T HA -0.333 4.017 4.350 0.000 0.000 0.269 232 T C 1.836 176.632 174.700 0.161 0.000 1.052 232 T CA 2.000 64.222 62.100 0.203 0.000 1.136 232 T CB -0.670 68.319 68.868 0.201 0.000 0.864 232 T HN 0.485 nan 8.240 nan 0.000 0.467 233 Y N 1.216 121.530 120.300 0.024 0.000 2.242 233 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 233 Y C 1.256 176.935 175.900 -0.369 0.000 1.137 233 Y CA 0.920 58.901 58.100 -0.197 0.000 1.181 233 Y CB -0.107 38.173 38.460 -0.300 0.000 0.989 233 Y HN 0.281 nan 8.280 nan 0.000 0.527 234 Y N -0.868 119.586 120.300 0.256 0.000 2.571 234 Y HA 0.141 4.691 4.550 0.000 0.000 0.275 234 Y C 1.509 177.538 175.900 0.216 0.000 1.179 234 Y CA -0.329 57.913 58.100 0.238 0.000 1.242 234 Y CB -0.233 38.347 38.460 0.200 0.000 1.126 234 Y HN 0.043 nan 8.280 nan 0.000 0.524 235 L N -0.255 121.074 121.223 0.177 0.000 1.990 235 L HA -0.284 4.056 4.340 0.000 0.000 0.213 235 L C 1.705 178.576 176.870 0.002 0.000 1.072 235 L CA 1.561 56.390 54.840 -0.019 0.000 0.755 235 L CB -0.297 41.803 42.059 0.068 0.000 0.889 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 D N -1.098 119.405 120.400 0.172 0.000 2.182 236 D HA -0.248 4.392 4.640 0.000 0.000 0.201 236 D C 1.704 178.148 176.300 0.240 0.000 0.986 236 D CA 1.184 55.309 54.000 0.208 0.000 0.847 236 D CB -0.276 40.614 40.800 0.149 0.000 0.942 236 D HN 0.476 nan 8.370 nan 0.000 0.467 237 W N 1.132 122.507 121.300 0.125 0.000 2.409 237 W HA 0.012 4.672 4.660 0.000 0.000 0.299 237 W C 2.070 178.709 176.519 0.200 0.000 1.203 237 W CA 0.735 58.186 57.345 0.177 0.000 1.298 237 W CB -0.324 29.348 29.460 0.353 0.000 1.127 237 W HN -0.157 nan 8.180 nan 0.000 0.528 238 I N -0.082 120.639 120.570 0.252 0.000 2.113 238 I HA -0.383 3.787 4.170 0.000 0.000 0.238 238 I C 2.563 178.567 176.117 -0.189 0.000 1.070 238 I CA 1.621 62.894 61.300 -0.045 0.000 1.332 238 I CB -0.961 37.014 38.000 -0.041 0.000 1.044 238 I HN -0.015 nan 8.210 nan 0.000 0.402 239 H N -0.326 118.726 119.070 -0.030 0.000 2.460 239 H HA -0.247 4.309 4.556 0.000 0.000 0.297 239 H C 2.027 177.228 175.328 -0.212 0.000 1.103 239 H CA 1.463 57.449 56.048 -0.105 0.000 1.292 239 H CB -0.868 28.870 29.762 -0.039 0.000 1.376 239 H HN 0.463 nan 8.280 nan 0.000 0.531 240 H N -0.664 118.258 119.070 -0.247 0.000 2.561 240 H HA -0.119 4.437 4.556 0.000 0.000 0.278 240 H C 0.645 175.481 175.328 -0.821 0.000 1.014 240 H CA 1.072 56.813 56.048 -0.511 0.000 1.211 240 H CB 0.289 29.664 29.762 -0.644 0.000 1.365 240 H HN 0.350 nan 8.280 nan 0.000 0.594 241 Y N -0.916 119.093 120.300 -0.484 0.000 2.784 241 Y HA 0.063 4.613 4.550 0.000 0.000 0.267 241 Y C 0.935 176.262 175.900 -0.956 0.000 1.117 241 Y CA 0.323 57.987 58.100 -0.726 0.000 1.231 241 Y CB 0.335 38.207 38.460 -0.980 0.000 1.441 241 Y HN -0.022 nan 8.280 nan 0.000 0.469 242 V N 1.467 120.898 119.914 -0.805 0.000 2.488 242 V HA 0.428 4.548 4.120 0.000 0.000 0.277 242 V C -2.678 173.192 176.094 -0.373 0.000 1.046 242 V CA -2.489 59.301 62.300 -0.850 0.000 0.986 242 V CB 0.670 32.120 31.823 -0.621 0.000 0.989 242 V HN -0.036 nan 8.190 nan 0.000 0.475 243 P HA 0.468 nan 4.420 nan 0.000 0.260 243 P C -0.084 177.211 177.300 -0.008 0.000 1.185 243 P CA 1.006 64.031 63.100 -0.125 0.000 0.763 243 P CB 0.127 31.790 31.700 -0.063 0.000 0.776 244 K N 0.000 120.390 120.400 -0.016 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 nan 56.287 nan 0.000 0.838 244 K CB 0.000 nan 32.500 nan 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543