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 1hyl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGYEAYTG LFPYQAGLDI TQRRVWcGGS LIDNKWILTA AHcHDAVSVV DATA SEQUENCE VYLGSAVQYE GXXXEAVVNS ERIISHSMFN PDTYLNDVAL IKIPXHVEYT DATA SEQUENCE DNIQPIRLPE ELNNKFENIW ATVSGWGQSN TDXXXXTVIL QYTYNLVIDN DATA SEQUENCE DRcAEYPPGI IVESTIcGDT DGKSPcFGDS GGPFVLSDXX KNLLIGVVSF DATA SEQUENCE VGAGcESGKP VGFSRVTSYM DWIQQNTGIK F 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 0.000 176.080 176.117 -0.062 0.000 1.063 16 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 16 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 17 I N 6.040 126.572 120.570 -0.063 0.000 2.353 17 I HA 0.327 4.500 4.170 0.006 0.000 0.293 17 I C 0.409 176.499 176.117 -0.045 0.000 0.992 17 I CA -0.269 61.004 61.300 -0.046 0.000 1.268 17 I CB 0.712 38.686 38.000 -0.044 0.000 1.387 17 I HN 0.598 nan 8.210 nan 0.000 0.478 18 N N 3.757 122.435 118.700 -0.038 0.000 2.758 18 N HA -0.130 4.614 4.740 0.006 0.000 0.248 18 N C -0.096 175.374 175.510 -0.067 0.000 1.076 18 N CA 0.865 53.893 53.050 -0.036 0.000 0.696 18 N CB -1.114 37.361 38.487 -0.022 0.000 0.979 18 N HN 0.912 nan 8.380 nan 0.000 0.550 19 G N -1.279 107.466 108.800 -0.091 0.000 2.557 19 G HA2 0.554 4.517 3.960 0.006 0.000 0.302 19 G HA3 0.554 4.517 3.960 0.006 0.000 0.302 19 G C -0.947 173.867 174.900 -0.145 0.000 1.311 19 G CA -0.323 44.671 45.100 -0.175 0.000 1.030 19 G HN 0.159 nan 8.290 nan 0.000 0.509 20 Y N -0.599 119.374 120.300 -0.545 0.000 2.562 20 Y HA 0.452 5.005 4.550 0.005 0.000 0.343 20 Y C 0.220 175.967 175.900 -0.256 0.000 1.025 20 Y CA -1.097 56.744 58.100 -0.431 0.000 1.082 20 Y CB 1.813 39.934 38.460 -0.564 0.000 1.264 20 Y HN 0.536 nan 8.280 nan 0.000 0.478 21 E N 2.368 122.244 120.200 -0.540 0.000 2.289 21 E HA 0.516 4.869 4.350 0.006 0.000 0.278 21 E C -0.809 175.792 176.600 0.002 0.000 1.032 21 E CA -0.461 55.793 56.400 -0.244 0.000 0.854 21 E CB 0.985 30.512 29.700 -0.287 0.000 1.046 21 E HN 0.662 nan 8.360 nan 0.000 0.409 22 A N 3.150 126.036 122.820 0.110 0.000 2.286 22 A HA 0.455 4.778 4.320 0.006 0.000 0.286 22 A C -0.825 176.728 177.584 -0.052 0.000 1.097 22 A CA -0.428 51.607 52.037 -0.003 0.000 0.821 22 A CB 0.231 19.240 19.000 0.014 0.000 1.076 22 A HN 0.604 nan 8.150 nan 0.000 0.490 23 Y N -1.485 118.772 120.300 -0.072 0.000 2.568 23 Y HA 0.678 5.231 4.550 0.005 0.000 0.327 23 Y C 0.416 176.282 175.900 -0.058 0.000 1.163 23 Y CA -1.150 56.917 58.100 -0.054 0.000 1.219 23 Y CB -0.053 38.374 38.460 -0.055 0.000 1.308 23 Y HN 0.436 nan 8.280 nan 0.000 0.503 24 T N 1.705 116.364 114.554 0.176 0.000 2.853 24 T HA 0.386 4.739 4.350 0.006 0.000 0.298 24 T C 1.024 175.787 174.700 0.105 0.000 0.978 24 T CA 1.285 63.444 62.100 0.099 0.000 1.152 24 T CB -0.021 68.916 68.868 0.114 0.000 0.914 24 T HN 1.276 nan 8.240 nan 0.000 0.539 25 G N 2.517 111.301 108.800 -0.025 0.000 2.238 25 G HA2 -0.211 3.752 3.960 0.006 0.000 0.217 25 G HA3 -0.211 3.752 3.960 0.006 0.000 0.217 25 G C 0.839 175.595 174.900 -0.241 0.000 0.996 25 G CA 0.155 45.233 45.100 -0.036 0.000 0.632 25 G HN 0.646 nan 8.290 nan 0.000 0.503 26 L N -0.670 120.176 121.223 -0.628 0.000 2.027 26 L HA 0.323 4.667 4.340 0.006 0.000 0.206 26 L C 0.676 176.946 176.870 -1.001 0.000 1.074 26 L CA 1.356 55.550 54.840 -1.075 0.000 0.745 26 L CB -0.060 40.998 42.059 -1.668 0.000 0.898 26 L HN 0.203 nan 8.230 nan 0.000 0.433 27 F N 0.173 119.852 119.950 -0.450 0.000 2.449 27 F HA 0.323 4.853 4.527 0.005 0.000 0.344 27 F C -1.494 173.928 175.800 -0.631 0.000 1.180 27 F CA -2.458 55.145 58.000 -0.663 0.000 1.209 27 F CB 0.202 38.762 39.000 -0.732 0.000 1.440 27 F HN -0.064 nan 8.300 nan 0.000 0.526 28 P HA -0.171 nan 4.420 nan 0.000 0.230 28 P C 0.810 178.075 177.300 -0.059 0.000 1.158 28 P CA 1.223 64.260 63.100 -0.105 0.000 0.769 28 P CB -0.214 31.471 31.700 -0.026 0.000 0.807 29 Y N -1.467 118.866 120.300 0.054 0.000 2.482 29 Y HA 0.390 4.943 4.550 0.006 0.000 0.270 29 Y C 1.142 177.086 175.900 0.074 0.000 1.152 29 Y CA -1.130 56.994 58.100 0.040 0.000 1.292 29 Y CB -1.288 37.178 38.460 0.010 0.000 1.070 29 Y HN -0.160 nan 8.280 nan 0.000 0.528 30 Q N 2.583 122.268 119.800 -0.190 0.000 2.313 30 Q HA 0.516 4.860 4.340 0.006 0.000 0.266 30 Q C -0.743 175.362 176.000 0.174 0.000 0.989 30 Q CA 0.120 55.920 55.803 -0.006 0.000 0.890 30 Q CB 0.919 29.577 28.738 -0.134 0.000 1.200 30 Q HN 0.476 nan 8.270 nan 0.000 0.396 31 A N 3.062 126.011 122.820 0.215 0.000 2.340 31 A HA 0.840 5.164 4.320 0.006 0.000 0.331 31 A C -0.213 177.529 177.584 0.263 0.000 1.140 31 A CA -0.207 51.955 52.037 0.208 0.000 0.801 31 A CB 1.451 20.517 19.000 0.111 0.000 1.234 31 A HN 0.821 nan 8.150 nan 0.000 0.469 32 G N 0.465 109.366 108.800 0.168 0.000 2.415 32 G HA2 0.581 4.544 3.960 0.006 0.000 0.327 32 G HA3 0.581 4.544 3.960 0.006 0.000 0.327 32 G C -1.001 173.567 174.900 -0.553 0.000 1.182 32 G CA -0.482 44.526 45.100 -0.153 0.000 0.924 32 G HN 0.638 nan 8.290 nan 0.000 0.470 33 L N 2.094 122.642 121.223 -1.126 0.000 2.343 33 L HA 0.337 4.680 4.340 0.006 0.000 0.278 33 L C -1.066 175.331 176.870 -0.789 0.000 0.996 33 L CA -0.955 53.474 54.840 -0.685 0.000 0.831 33 L CB 2.221 44.014 42.059 -0.442 0.000 1.232 33 L HN 0.423 nan 8.230 nan 0.000 0.413 34 D N 4.518 124.771 120.400 -0.244 0.000 2.396 34 D HA 0.443 5.087 4.640 0.006 0.000 0.225 34 D C -0.574 175.749 176.300 0.038 0.000 1.121 34 D CA -0.060 54.002 54.000 0.102 0.000 0.853 34 D CB 0.762 41.858 40.800 0.493 0.000 1.043 34 D HN 0.273 nan 8.370 nan 0.000 0.500 35 I N 2.930 123.509 120.570 0.015 0.000 2.359 35 I HA 0.277 4.450 4.170 0.006 0.000 0.294 35 I C 0.691 176.823 176.117 0.026 0.000 0.987 35 I CA -0.457 60.838 61.300 -0.008 0.000 1.225 35 I CB 1.936 39.908 38.000 -0.047 0.000 1.366 35 I HN 0.199 nan 8.210 nan 0.000 0.466 36 T N 4.003 118.565 114.554 0.013 0.000 2.948 36 T HA 0.200 4.554 4.350 0.006 0.000 0.285 36 T C 0.696 175.394 174.700 -0.004 0.000 1.019 36 T CA -0.585 61.524 62.100 0.016 0.000 1.013 36 T CB 1.508 70.385 68.868 0.016 0.000 1.117 36 T HN 0.524 nan 8.240 nan 0.000 0.533 37 Q N -0.036 119.767 119.800 0.006 0.000 2.515 37 Q HA 0.050 4.393 4.340 0.006 0.000 0.212 37 Q C 0.257 176.266 176.000 0.016 0.000 0.970 37 Q CA 0.564 56.372 55.803 0.009 0.000 0.941 37 Q CB 0.069 28.812 28.738 0.009 0.000 0.998 37 Q HN 0.267 nan 8.270 nan 0.000 0.518 38 R N 0.502 121.013 120.500 0.019 0.000 2.560 38 R HA 0.282 4.625 4.340 0.006 0.000 0.270 38 R C 0.015 176.339 176.300 0.040 0.000 1.074 38 R CA -0.288 55.830 56.100 0.030 0.000 1.140 38 R CB 0.820 31.140 30.300 0.033 0.000 1.073 38 R HN -0.067 nan 8.270 nan 0.000 0.527 39 R N 1.333 121.869 120.500 0.059 0.000 2.265 39 R HA 0.358 4.701 4.340 0.006 0.000 0.328 39 R C -1.131 175.241 176.300 0.119 0.000 0.969 39 R CA -0.488 55.666 56.100 0.090 0.000 0.832 39 R CB 1.517 31.879 30.300 0.104 0.000 1.139 39 R HN 0.285 nan 8.270 nan 0.000 0.457 40 V N 4.129 124.117 119.914 0.124 0.000 2.628 40 V HA 0.410 4.533 4.120 0.006 0.000 0.306 40 V C -0.392 175.822 176.094 0.200 0.000 1.045 40 V CA -0.922 61.463 62.300 0.141 0.000 0.905 40 V CB 2.390 34.259 31.823 0.076 0.000 0.997 40 V HN 0.677 nan 8.190 nan 0.000 0.436 41 W N 4.618 125.953 121.300 0.058 0.000 2.520 41 W HA 0.660 5.324 4.660 0.006 0.000 0.323 41 W C -1.133 175.407 176.519 0.035 0.000 1.062 41 W CA -0.426 56.937 57.345 0.030 0.000 1.215 41 W CB 1.755 31.218 29.460 0.006 0.000 1.340 41 W HN 0.595 nan 8.180 nan 0.000 0.516 42 c N 2.632 120.826 118.600 -0.675 0.000 3.236 42 c HA 0.784 5.358 4.570 0.006 0.000 0.312 42 c C 0.788 174.581 174.090 -0.494 0.000 1.374 42 c CA -0.376 55.737 56.329 -0.361 0.000 1.455 42 c CB 1.452 43.819 42.510 -0.238 0.000 1.834 42 c HN 0.820 nan 8.230 nan 0.000 0.460 43 G N -0.316 108.424 108.800 -0.101 0.000 2.531 43 G HA2 0.783 4.747 3.960 0.006 0.000 0.313 43 G HA3 0.783 4.747 3.960 0.006 0.000 0.313 43 G C -0.331 174.560 174.900 -0.015 0.000 1.238 43 G CA 0.187 45.308 45.100 0.035 0.000 0.994 43 G HN 1.348 nan 8.290 nan 0.000 0.493 44 G N -1.786 107.046 108.800 0.054 0.000 2.550 44 G HA2 0.534 4.497 3.960 0.006 0.000 0.293 44 G HA3 0.534 4.497 3.960 0.006 0.000 0.293 44 G C -1.347 173.622 174.900 0.115 0.000 1.402 44 G CA -0.324 44.809 45.100 0.055 0.000 0.784 44 G HN 0.893 nan 8.290 nan 0.000 0.482 45 S N -0.610 115.161 115.700 0.119 0.000 2.532 45 S HA 0.487 4.960 4.470 0.006 0.000 0.299 45 S C -0.718 173.971 174.600 0.147 0.000 1.105 45 S CA -0.520 57.778 58.200 0.163 0.000 1.018 45 S CB 1.773 65.044 63.200 0.118 0.000 1.021 45 S HN 0.782 nan 8.310 nan 0.000 0.483 46 L N 4.791 126.120 121.223 0.177 0.000 2.485 46 L HA 0.342 4.685 4.340 0.006 0.000 0.279 46 L C 0.558 177.517 176.870 0.149 0.000 1.124 46 L CA 0.376 55.320 54.840 0.172 0.000 0.888 46 L CB -0.309 41.854 42.059 0.174 0.000 1.217 46 L HN 0.802 nan 8.230 nan 0.000 0.464 47 I N 0.087 120.758 120.570 0.167 0.000 4.057 47 I HA 0.513 4.686 4.170 0.006 0.000 0.334 47 I C -0.117 176.175 176.117 0.292 0.000 1.308 47 I CA -0.156 61.217 61.300 0.122 0.000 1.125 47 I CB 0.337 38.323 38.000 -0.024 0.000 1.034 47 I HN 0.569 nan 8.210 nan 0.000 0.401 48 D N -0.483 120.141 120.400 0.374 0.000 2.694 48 D HA 0.184 4.827 4.640 0.006 0.000 0.260 48 D C 0.173 176.679 176.300 0.343 0.000 1.250 48 D CA -0.582 53.688 54.000 0.449 0.000 0.763 48 D CB 0.855 41.989 40.800 0.556 0.000 1.311 48 D HN -0.131 nan 8.370 nan 0.000 0.420 49 N N 0.529 119.323 118.700 0.158 0.000 2.258 49 N HA -0.140 4.604 4.740 0.006 0.000 0.187 49 N C 0.425 175.813 175.510 -0.204 0.000 1.012 49 N CA 1.063 53.965 53.050 -0.246 0.000 0.870 49 N CB 0.122 38.117 38.487 -0.820 0.000 0.977 49 N HN 0.380 nan 8.380 nan 0.000 0.434 50 K N -1.377 118.976 120.400 -0.077 0.000 2.413 50 K HA 0.146 4.470 4.320 0.006 0.000 0.204 50 K C -0.748 175.583 176.600 -0.448 0.000 1.041 50 K CA -0.128 55.991 56.287 -0.280 0.000 1.082 50 K CB 0.618 32.902 32.500 -0.360 0.000 0.871 50 K HN 0.052 nan 8.250 nan 0.000 0.535 51 W N 0.911 122.246 121.300 0.059 0.000 3.129 51 W HA 0.437 5.100 4.660 0.005 0.000 0.333 51 W C -0.881 175.682 176.519 0.072 0.000 1.141 51 W CA -0.741 56.646 57.345 0.070 0.000 1.224 51 W CB 1.196 30.721 29.460 0.108 0.000 1.393 51 W HN -0.275 nan 8.180 nan 0.000 0.499 52 I N 4.062 124.817 120.570 0.308 0.000 2.474 52 I HA 0.372 4.545 4.170 0.006 0.000 0.294 52 I C -0.718 175.522 176.117 0.205 0.000 1.005 52 I CA -1.164 60.255 61.300 0.198 0.000 1.113 52 I CB 1.398 39.462 38.000 0.108 0.000 1.289 52 I HN 0.245 nan 8.210 nan 0.000 0.436 53 L N 5.683 126.993 121.223 0.144 0.000 2.295 53 L HA 0.711 5.055 4.340 0.006 0.000 0.285 53 L C -0.004 176.910 176.870 0.074 0.000 1.035 53 L CA 0.669 55.580 54.840 0.118 0.000 0.806 53 L CB 1.574 43.678 42.059 0.075 0.000 1.214 53 L HN 0.815 nan 8.230 nan 0.000 0.426 54 T N 2.908 117.492 114.554 0.051 0.000 2.618 54 T HA 0.836 5.190 4.350 0.006 0.000 0.293 54 T C -1.344 173.323 174.700 -0.054 0.000 1.093 54 T CA -0.019 62.075 62.100 -0.009 0.000 1.061 54 T CB 1.048 69.894 68.868 -0.037 0.000 1.498 54 T HN 0.863 nan 8.240 nan 0.000 0.494 55 A N 0.314 123.061 122.820 -0.123 0.000 2.306 55 A HA 0.766 5.089 4.320 0.006 0.000 0.314 55 A C 1.350 178.782 177.584 -0.254 0.000 1.164 55 A CA 0.199 52.134 52.037 -0.171 0.000 0.822 55 A CB 0.577 19.465 19.000 -0.187 0.000 1.130 55 A HN 1.153 nan 8.150 nan 0.000 0.496 56 A N 1.095 123.706 122.820 -0.349 0.000 1.930 56 A HA -0.123 4.200 4.320 0.006 0.000 0.217 56 A C 1.804 179.075 177.584 -0.521 0.000 1.175 56 A CA 1.721 53.465 52.037 -0.490 0.000 0.627 56 A CB -1.023 17.476 19.000 -0.834 0.000 0.815 56 A HN 1.099 nan 8.150 nan 0.000 0.443 57 H N -1.446 117.267 119.070 -0.595 0.000 2.489 57 H HA -0.106 4.454 4.556 0.006 0.000 0.293 57 H C 1.599 177.009 175.328 0.136 0.000 1.066 57 H CA 1.503 57.502 56.048 -0.081 0.000 1.305 57 H CB -0.910 29.015 29.762 0.270 0.000 1.386 57 H HN 0.395 nan 8.280 nan 0.000 0.551 58 c N 1.440 119.825 118.600 -0.358 0.000 2.511 58 c HA -0.004 4.570 4.570 0.006 0.000 0.277 58 c C 1.433 175.456 174.090 -0.111 0.000 1.451 58 c CA 0.948 57.126 56.329 -0.251 0.000 1.735 58 c CB -2.086 40.244 42.510 -0.299 0.000 1.704 58 c HN 1.050 nan 8.230 nan 0.000 0.571 59 H N -0.076 118.964 119.070 -0.051 0.000 4.444 59 H HA -0.247 4.312 4.556 0.006 0.000 0.136 59 H C 0.031 175.388 175.328 0.048 0.000 0.754 59 H CA 1.929 57.983 56.048 0.010 0.000 1.246 59 H CB -1.969 27.819 29.762 0.044 0.000 0.823 59 H HN 0.539 nan 8.280 nan 0.000 0.476 60 D N 0.435 120.568 120.400 -0.445 0.000 2.650 60 D HA 0.584 5.227 4.640 0.006 0.000 0.265 60 D C 0.684 176.896 176.300 -0.147 0.000 1.339 60 D CA 0.167 54.015 54.000 -0.253 0.000 0.816 60 D CB -0.025 40.581 40.800 -0.323 0.000 1.091 60 D HN 0.816 nan 8.370 nan 0.000 0.483 61 A N -0.195 122.559 122.820 -0.111 0.000 2.351 61 A HA 0.481 4.805 4.320 0.006 0.000 0.257 61 A C 1.042 178.605 177.584 -0.035 0.000 1.087 61 A CA -0.484 51.515 52.037 -0.064 0.000 0.798 61 A CB 1.266 20.233 19.000 -0.055 0.000 1.033 61 A HN 0.060 nan 8.150 nan 0.000 0.488 62 V N 0.690 120.589 119.914 -0.025 0.000 2.788 62 V HA 0.137 4.260 4.120 0.006 0.000 0.241 62 V C 0.842 176.926 176.094 -0.015 0.000 1.083 62 V CA 1.841 64.132 62.300 -0.015 0.000 1.103 62 V CB 0.332 32.148 31.823 -0.011 0.000 0.800 62 V HN 1.124 nan 8.190 nan 0.000 0.476 63 S N -1.475 114.213 115.700 -0.019 0.000 2.570 63 S HA 0.766 5.240 4.470 0.006 0.000 0.270 63 S C -1.315 173.267 174.600 -0.029 0.000 1.149 63 S CA -0.638 57.548 58.200 -0.024 0.000 0.837 63 S CB 2.351 65.539 63.200 -0.020 0.000 1.124 63 S HN -0.076 nan 8.310 nan 0.000 0.465 64 V N 1.278 121.166 119.914 -0.043 0.000 2.638 64 V HA 0.561 4.685 4.120 0.006 0.000 0.306 64 V C -0.758 175.291 176.094 -0.076 0.000 1.052 64 V CA -0.723 61.541 62.300 -0.059 0.000 0.885 64 V CB 1.904 33.683 31.823 -0.074 0.000 0.999 64 V HN 0.859 nan 8.190 nan 0.000 0.424 65 V N 5.071 124.939 119.914 -0.077 0.000 2.383 65 V HA 0.386 4.509 4.120 0.006 0.000 0.275 65 V C -0.017 175.934 176.094 -0.238 0.000 1.036 65 V CA -0.521 61.681 62.300 -0.164 0.000 0.889 65 V CB 1.712 33.451 31.823 -0.141 0.000 0.985 65 V HN 0.623 nan 8.190 nan 0.000 0.459 66 V N 6.125 125.880 119.914 -0.266 0.000 2.383 66 V HA 0.369 4.492 4.120 0.006 0.000 0.275 66 V C -0.672 175.250 176.094 -0.287 0.000 1.036 66 V CA -0.563 61.614 62.300 -0.205 0.000 0.889 66 V CB 0.803 32.557 31.823 -0.116 0.000 0.985 66 V HN 0.704 nan 8.190 nan 0.000 0.459 67 Y N 5.360 125.638 120.300 -0.036 0.000 2.330 67 Y HA 0.674 5.227 4.550 0.006 0.000 0.336 67 Y C -0.180 175.752 175.900 0.053 0.000 1.036 67 Y CA -0.825 57.282 58.100 0.012 0.000 1.125 67 Y CB 1.476 39.935 38.460 -0.002 0.000 1.194 67 Y HN 0.343 nan 8.280 nan 0.000 0.469 68 L N 1.720 123.062 121.223 0.198 0.000 2.401 68 L HA 0.651 4.994 4.340 0.006 0.000 0.266 68 L C 0.536 177.508 176.870 0.171 0.000 0.991 68 L CA -0.622 54.321 54.840 0.172 0.000 0.818 68 L CB 1.717 43.848 42.059 0.119 0.000 1.321 68 L HN 0.788 nan 8.230 nan 0.000 0.413 69 G N 1.545 110.442 108.800 0.162 0.000 2.131 69 G HA2 -0.151 3.812 3.960 0.006 0.000 0.223 69 G HA3 -0.151 3.812 3.960 0.006 0.000 0.223 69 G C 0.081 175.065 174.900 0.141 0.000 0.990 69 G CA 0.361 45.539 45.100 0.131 0.000 0.671 69 G HN 0.811 nan 8.290 nan 0.000 0.521 70 S N -1.394 114.418 115.700 0.187 0.000 2.536 70 S HA 0.762 5.236 4.470 0.006 0.000 0.271 70 S C 0.978 175.742 174.600 0.273 0.000 1.134 70 S CA 0.533 58.846 58.200 0.188 0.000 0.897 70 S CB 1.453 64.754 63.200 0.169 0.000 1.094 70 S HN 1.635 nan 8.310 nan 0.000 0.473 71 A N 3.029 125.978 122.820 0.216 0.000 2.167 71 A HA 0.308 4.632 4.320 0.006 0.000 0.214 71 A C 0.519 178.359 177.584 0.426 0.000 1.151 71 A CA 0.556 52.746 52.037 0.255 0.000 0.735 71 A CB -0.265 18.799 19.000 0.108 0.000 0.802 71 A HN 0.702 nan 8.150 nan 0.000 0.467 72 V N 1.319 121.406 119.914 0.287 0.000 2.461 72 V HA 0.108 4.231 4.120 0.006 0.000 0.275 72 V C 0.501 176.601 176.094 0.009 0.000 1.047 72 V CA -0.516 61.892 62.300 0.180 0.000 0.955 72 V CB 1.035 32.905 31.823 0.077 0.000 0.988 72 V HN 0.627 nan 8.190 nan 0.000 0.471 73 Q N 3.200 122.869 119.800 -0.218 0.000 2.349 73 Q HA 0.006 4.349 4.340 0.006 0.000 0.287 73 Q C -0.299 175.278 176.000 -0.704 0.000 1.044 73 Q CA 0.201 55.403 55.803 -1.001 0.000 0.918 73 Q CB 0.054 28.099 28.738 -1.154 0.000 1.242 73 Q HN 0.727 nan 8.270 nan 0.000 0.405 74 Y N -0.043 119.673 120.300 -0.974 0.000 4.409 74 Y HA -0.304 4.250 4.550 0.006 0.000 0.228 74 Y C -0.444 175.026 175.900 -0.717 0.000 1.108 74 Y CA 1.273 58.688 58.100 -1.143 0.000 1.955 74 Y CB -1.422 36.678 38.460 -0.601 0.000 1.615 74 Y HN 0.623 nan 8.280 nan 0.000 0.665 75 E N -0.893 119.118 120.200 -0.316 0.000 2.369 75 E HA 0.790 5.143 4.350 0.006 0.000 0.270 75 E C 0.484 177.196 176.600 0.187 0.000 0.909 75 E CA -0.391 56.032 56.400 0.038 0.000 0.775 75 E CB 2.558 32.280 29.700 0.036 0.000 1.270 75 E HN 0.222 nan 8.360 nan 0.000 0.445 81 A N 0.990 123.861 122.820 0.085 0.000 2.442 81 A HA 0.618 4.942 4.320 0.006 0.000 0.284 81 A C -1.136 176.458 177.584 0.018 0.000 1.058 81 A CA -0.587 51.479 52.037 0.047 0.000 0.738 81 A CB 1.928 20.958 19.000 0.050 0.000 1.242 81 A HN 0.163 nan 8.150 nan 0.000 0.421 82 V N 3.809 123.699 119.914 -0.039 0.000 2.376 82 V HA 0.617 4.740 4.120 0.006 0.000 0.287 82 V C 0.060 176.055 176.094 -0.166 0.000 1.015 82 V CA -0.420 61.771 62.300 -0.182 0.000 0.834 82 V CB 1.080 32.795 31.823 -0.179 0.000 1.001 82 V HN 1.178 nan 8.190 nan 0.000 0.428 83 V N 1.903 121.710 119.914 -0.179 0.000 3.126 83 V HA 0.705 4.828 4.120 0.006 0.000 0.314 83 V C -0.460 175.544 176.094 -0.149 0.000 1.138 83 V CA -0.935 61.287 62.300 -0.130 0.000 1.034 83 V CB 2.432 34.199 31.823 -0.093 0.000 1.075 83 V HN 0.686 nan 8.190 nan 0.000 0.442 84 N N 1.274 119.906 118.700 -0.113 0.000 2.417 84 N HA 0.423 5.167 4.740 0.006 0.000 0.300 84 N C -0.192 175.260 175.510 -0.097 0.000 1.102 84 N CA -0.309 52.679 53.050 -0.103 0.000 0.886 84 N CB 1.955 40.394 38.487 -0.079 0.000 1.203 84 N HN 1.015 nan 8.380 nan 0.000 0.496 85 S N 0.524 116.170 115.700 -0.090 0.000 2.560 85 S HA 0.057 4.531 4.470 0.006 0.000 0.284 85 S C 0.747 175.295 174.600 -0.086 0.000 1.327 85 S CA -0.176 57.970 58.200 -0.089 0.000 1.055 85 S CB 1.203 64.362 63.200 -0.068 0.000 0.868 85 S HN 0.575 nan 8.310 nan 0.000 0.506 86 E N 1.030 121.164 120.200 -0.111 0.000 2.216 86 E HA 0.163 4.517 4.350 0.006 0.000 0.192 86 E C 0.774 177.329 176.600 -0.075 0.000 0.973 86 E CA 0.225 56.566 56.400 -0.098 0.000 0.851 86 E CB 0.329 29.951 29.700 -0.130 0.000 0.804 86 E HN 0.575 nan 8.360 nan 0.000 0.477 87 R N 0.405 120.858 120.500 -0.078 0.000 2.643 87 R HA 0.447 4.790 4.340 0.006 0.000 0.269 87 R C -1.806 174.505 176.300 0.018 0.000 1.037 87 R CA -0.483 55.604 56.100 -0.023 0.000 0.894 87 R CB 1.518 31.810 30.300 -0.013 0.000 1.238 87 R HN -0.065 nan 8.270 nan 0.000 0.459 88 I N 4.457 125.060 120.570 0.056 0.000 2.436 88 I HA 0.425 4.598 4.170 0.006 0.000 0.289 88 I C -0.355 175.841 176.117 0.132 0.000 1.010 88 I CA -0.674 60.679 61.300 0.089 0.000 1.098 88 I CB 2.112 40.144 38.000 0.053 0.000 1.266 88 I HN 0.430 nan 8.210 nan 0.000 0.434 89 I N 5.355 126.041 120.570 0.193 0.000 2.464 89 I HA 0.246 4.420 4.170 0.006 0.000 0.277 89 I C -0.308 176.006 176.117 0.329 0.000 1.040 89 I CA -0.123 61.310 61.300 0.223 0.000 1.153 89 I CB 1.244 39.349 38.000 0.176 0.000 1.274 89 I HN 0.483 nan 8.210 nan 0.000 0.469 90 S N 3.984 119.843 115.700 0.266 0.000 2.554 90 S HA 0.252 4.725 4.470 0.006 0.000 0.278 90 S C 0.005 174.791 174.600 0.310 0.000 1.242 90 S CA -0.501 57.837 58.200 0.231 0.000 1.051 90 S CB 0.782 64.070 63.200 0.145 0.000 0.986 90 S HN 0.465 nan 8.310 nan 0.000 0.502 91 H N 2.619 121.718 119.070 0.049 0.000 3.125 91 H HA -0.022 4.537 4.556 0.006 0.000 0.310 91 H C 1.384 176.781 175.328 0.115 0.000 0.980 91 H CA 0.665 56.677 56.048 -0.060 0.000 1.422 91 H CB 0.608 30.045 29.762 -0.543 0.000 1.432 91 H HN 0.798 nan 8.280 nan 0.000 0.577 92 S N 4.347 120.139 115.700 0.153 0.000 2.399 92 S HA -0.139 4.335 4.470 0.006 0.000 0.231 92 S C 1.573 176.324 174.600 0.252 0.000 1.022 92 S CA 0.725 59.042 58.200 0.194 0.000 0.983 92 S CB 0.135 63.407 63.200 0.121 0.000 0.803 92 S HN 0.542 nan 8.310 nan 0.000 0.480 93 M N 1.370 121.238 119.600 0.447 0.000 2.571 93 M HA 0.422 4.906 4.480 0.006 0.000 0.235 93 M C -0.056 176.325 176.300 0.136 0.000 1.216 93 M CA -1.046 54.417 55.300 0.272 0.000 0.979 93 M CB -1.604 31.155 32.600 0.265 0.000 1.616 93 M HN 0.350 nan 8.290 nan 0.000 0.469 94 F N 2.549 122.517 119.950 0.030 0.000 2.538 94 F HA 0.231 4.762 4.527 0.006 0.000 0.371 94 F C 0.290 176.021 175.800 -0.114 0.000 1.087 94 F CA -0.339 57.601 58.000 -0.100 0.000 1.250 94 F CB 0.340 39.291 39.000 -0.081 0.000 1.110 94 F HN 0.114 nan 8.300 nan 0.000 0.570 95 N N 8.014 126.218 118.700 -0.827 0.000 2.476 95 N HA 0.347 5.091 4.740 0.006 0.000 0.257 95 N C -2.261 172.479 175.510 -1.284 0.000 0.970 95 N CA -2.442 50.110 53.050 -0.831 0.000 0.938 95 N CB 1.768 39.992 38.487 -0.439 0.000 1.144 95 N HN 0.256 nan 8.380 nan 0.000 0.500 96 P HA -0.097 nan 4.420 nan 0.000 0.216 96 P C 0.368 177.187 177.300 -0.802 0.000 1.150 96 P CA 1.207 63.706 63.100 -1.003 0.000 0.843 96 P CB 0.464 31.841 31.700 -0.539 0.000 0.787 97 D N -1.710 118.344 120.400 -0.577 0.000 2.194 97 D HA -0.051 4.593 4.640 0.006 0.000 0.204 97 D C 1.637 177.681 176.300 -0.427 0.000 0.964 97 D CA 1.742 55.488 54.000 -0.424 0.000 0.846 97 D CB -0.394 40.242 40.800 -0.273 0.000 0.962 97 D HN 0.315 nan 8.370 nan 0.000 0.490 98 T N -3.661 110.631 114.554 -0.438 0.000 3.010 98 T HA 0.032 4.386 4.350 0.006 0.000 0.257 98 T C 0.578 175.120 174.700 -0.264 0.000 1.020 98 T CA -0.379 61.534 62.100 -0.312 0.000 0.938 98 T CB 0.038 68.777 68.868 -0.214 0.000 1.049 98 T HN -0.020 nan 8.240 nan 0.000 0.522 99 Y N -0.482 119.651 120.300 -0.279 0.000 4.668 99 Y HA -0.153 4.400 4.550 0.006 0.000 0.234 99 Y C 0.376 176.273 175.900 -0.005 0.000 1.056 99 Y CA -0.527 57.518 58.100 -0.092 0.000 2.025 99 Y CB -2.381 35.985 38.460 -0.157 0.000 1.613 99 Y HN 0.431 nan 8.280 nan 0.000 0.653 100 L N 2.336 123.535 121.223 -0.040 0.000 2.490 100 L HA 0.210 4.554 4.340 0.006 0.000 0.274 100 L C 0.843 177.733 176.870 0.033 0.000 1.201 100 L CA 0.216 55.057 54.840 0.002 0.000 0.869 100 L CB 0.211 42.224 42.059 -0.077 0.000 1.123 100 L HN 0.346 nan 8.230 nan 0.000 0.484 101 N N 2.526 121.241 118.700 0.025 0.000 2.738 101 N HA -0.234 4.510 4.740 0.006 0.000 0.249 101 N C -0.608 174.771 175.510 -0.220 0.000 1.047 101 N CA 1.087 53.988 53.050 -0.248 0.000 0.707 101 N CB -1.254 36.878 38.487 -0.590 0.000 0.937 101 N HN 0.718 nan 8.380 nan 0.000 0.545 102 D N 0.830 121.188 120.400 -0.071 0.000 2.631 102 D HA 0.322 4.966 4.640 0.006 0.000 0.227 102 D C -0.268 175.872 176.300 -0.266 0.000 1.146 102 D CA -0.365 53.623 54.000 -0.021 0.000 1.009 102 D CB 0.042 41.017 40.800 0.291 0.000 1.057 102 D HN 0.214 nan 8.370 nan 0.000 0.509 103 V N -0.709 118.924 119.914 -0.469 0.000 2.876 103 V HA 1.020 5.143 4.120 0.006 0.000 0.312 103 V C -0.441 175.466 176.094 -0.312 0.000 1.085 103 V CA -1.184 60.842 62.300 -0.458 0.000 0.945 103 V CB 1.415 32.778 31.823 -0.767 0.000 1.017 103 V HN 0.299 nan 8.190 nan 0.000 0.428 104 A N 3.477 126.274 122.820 -0.038 0.000 2.572 104 A HA 0.912 5.236 4.320 0.006 0.000 0.295 104 A C -1.469 176.300 177.584 0.307 0.000 1.072 104 A CA -0.712 51.441 52.037 0.193 0.000 0.691 104 A CB 1.859 20.900 19.000 0.068 0.000 1.291 104 A HN 0.995 nan 8.150 nan 0.000 0.404 105 L N 2.193 123.644 121.223 0.380 0.000 2.341 105 L HA 0.546 4.889 4.340 0.006 0.000 0.278 105 L C -0.941 176.127 176.870 0.331 0.000 1.005 105 L CA -0.712 54.331 54.840 0.339 0.000 0.818 105 L CB 1.701 43.906 42.059 0.244 0.000 1.259 105 L HN 0.506 nan 8.230 nan 0.000 0.418 106 I N 3.097 123.844 120.570 0.295 0.000 2.362 106 I HA 0.297 4.470 4.170 0.006 0.000 0.289 106 I C 0.017 176.163 176.117 0.049 0.000 0.994 106 I CA -0.612 60.774 61.300 0.144 0.000 1.158 106 I CB 1.411 39.441 38.000 0.052 0.000 1.315 106 I HN 0.574 nan 8.210 nan 0.000 0.451 107 K N 7.737 128.013 120.400 -0.206 0.000 2.258 107 K HA 0.618 4.941 4.320 0.006 0.000 0.284 107 K C -0.575 175.786 176.600 -0.399 0.000 1.051 107 K CA -0.368 55.491 56.287 -0.714 0.000 0.923 107 K CB 0.920 32.904 32.500 -0.860 0.000 1.046 107 K HN 0.681 nan 8.250 nan 0.000 0.474 108 I N 1.359 121.692 120.570 -0.395 0.000 2.846 108 I HA 0.601 4.774 4.170 0.006 0.000 0.307 108 I C -2.525 173.459 176.117 -0.221 0.000 1.053 108 I CA -3.358 57.803 61.300 -0.232 0.000 1.050 108 I CB 1.667 39.578 38.000 -0.149 0.000 1.239 108 I HN 0.454 nan 8.210 nan 0.000 0.439 112 V N 4.581 124.315 119.914 -0.300 0.000 2.547 112 V HA 0.209 4.333 4.120 0.006 0.000 0.299 112 V C 0.494 176.428 176.094 -0.267 0.000 1.040 112 V CA -0.671 61.548 62.300 -0.135 0.000 0.913 112 V CB 1.785 33.578 31.823 -0.051 0.000 0.992 112 V HN 0.701 nan 8.190 nan 0.000 0.449 113 E N 2.820 122.984 120.200 -0.059 0.000 2.259 113 E HA 0.313 4.667 4.350 0.006 0.000 0.281 113 E C -1.112 175.501 176.600 0.021 0.000 1.027 113 E CA -0.532 55.839 56.400 -0.049 0.000 0.838 113 E CB 0.603 30.340 29.700 0.062 0.000 1.066 113 E HN 0.542 nan 8.360 nan 0.000 0.401 114 Y N 2.160 122.489 120.300 0.048 0.000 2.426 114 Y HA 0.214 4.766 4.550 0.004 0.000 0.344 114 Y C 0.882 176.813 175.900 0.053 0.000 1.256 114 Y CA -0.187 57.941 58.100 0.048 0.000 1.451 114 Y CB 0.987 39.480 38.460 0.055 0.000 1.342 114 Y HN 0.459 nan 8.280 nan 0.000 0.600 115 T N 0.148 114.845 114.554 0.238 0.000 2.762 115 T HA 0.139 4.493 4.350 0.006 0.000 0.301 115 T C 0.244 175.005 174.700 0.102 0.000 1.299 115 T CA -0.682 61.502 62.100 0.140 0.000 1.005 115 T CB 1.360 70.302 68.868 0.123 0.000 1.377 115 T HN 0.418 nan 8.240 nan 0.000 0.504 116 D N 1.039 121.485 120.400 0.077 0.000 2.133 116 D HA -0.101 4.542 4.640 0.006 0.000 0.195 116 D C 1.538 177.867 176.300 0.050 0.000 0.997 116 D CA 1.401 55.435 54.000 0.058 0.000 0.840 116 D CB 0.058 40.889 40.800 0.052 0.000 0.947 116 D HN 0.292 nan 8.370 nan 0.000 0.452 117 N N -0.391 118.345 118.700 0.060 0.000 2.412 117 N HA 0.103 4.847 4.740 0.006 0.000 0.184 117 N C -0.046 175.498 175.510 0.057 0.000 1.101 117 N CA 0.195 53.277 53.050 0.054 0.000 0.881 117 N CB 1.210 39.739 38.487 0.069 0.000 0.969 117 N HN 0.258 nan 8.380 nan 0.000 0.459 118 I N 1.164 121.779 120.570 0.076 0.000 2.497 118 I HA 0.234 4.408 4.170 0.006 0.000 0.284 118 I C -0.883 175.262 176.117 0.047 0.000 1.060 118 I CA -0.531 60.826 61.300 0.095 0.000 1.071 118 I CB 1.610 39.702 38.000 0.154 0.000 1.216 118 I HN -0.281 nan 8.210 nan 0.000 0.442 119 Q N 7.023 126.788 119.800 -0.058 0.000 2.377 119 Q HA 0.515 4.858 4.340 0.006 0.000 0.279 119 Q C -2.707 173.123 176.000 -0.284 0.000 1.049 119 Q CA -1.639 53.989 55.803 -0.292 0.000 0.825 119 Q CB 3.405 32.072 28.738 -0.119 0.000 1.401 119 Q HN 0.255 nan 8.270 nan 0.000 0.404 120 P HA 0.303 nan 4.420 nan 0.000 0.276 120 P C -0.511 176.752 177.300 -0.061 0.000 1.244 120 P CA -0.576 62.424 63.100 -0.167 0.000 0.801 120 P CB 1.113 32.718 31.700 -0.158 0.000 1.006 121 I N 1.263 121.797 120.570 -0.059 0.000 2.488 121 I HA 0.278 4.451 4.170 0.006 0.000 0.299 121 I C 0.648 176.676 176.117 -0.149 0.000 0.984 121 I CA -1.207 59.965 61.300 -0.213 0.000 1.250 121 I CB 0.821 38.547 38.000 -0.457 0.000 1.389 121 I HN 0.250 nan 8.210 nan 0.000 0.488 122 R N 6.082 126.495 120.500 -0.144 0.000 2.539 122 R HA 0.491 4.835 4.340 0.006 0.000 0.275 122 R C -1.017 175.205 176.300 -0.131 0.000 1.077 122 R CA -0.450 55.597 56.100 -0.087 0.000 1.097 122 R CB 0.508 30.773 30.300 -0.058 0.000 1.018 122 R HN 0.559 nan 8.270 nan 0.000 0.483 123 L N 4.187 125.339 121.223 -0.118 0.000 2.331 123 L HA 0.478 4.822 4.340 0.006 0.000 0.275 123 L C -1.778 175.063 176.870 -0.048 0.000 1.022 123 L CA -2.331 52.419 54.840 -0.151 0.000 0.812 123 L CB 1.625 43.482 42.059 -0.336 0.000 1.257 123 L HN 0.430 nan 8.230 nan 0.000 0.435 124 P HA -0.053 nan 4.420 nan 0.000 0.272 124 P C 0.236 177.574 177.300 0.065 0.000 1.254 124 P CA -0.239 62.891 63.100 0.049 0.000 0.795 124 P CB 0.518 32.278 31.700 0.101 0.000 1.022 125 E N 0.154 120.356 120.200 0.004 0.000 2.477 125 E HA -0.242 4.112 4.350 0.006 0.000 0.210 125 E C 1.374 177.955 176.600 -0.031 0.000 1.099 125 E CA 1.156 57.546 56.400 -0.017 0.000 0.899 125 E CB -0.263 29.422 29.700 -0.025 0.000 0.833 125 E HN 0.507 nan 8.360 nan 0.000 0.576 126 E N -0.284 119.919 120.200 0.005 0.000 2.265 126 E HA -0.117 4.236 4.350 0.006 0.000 0.196 126 E C 1.911 178.526 176.600 0.025 0.000 0.996 126 E CA 0.283 56.703 56.400 0.033 0.000 0.832 126 E CB -0.014 29.765 29.700 0.132 0.000 0.756 126 E HN 0.319 nan 8.360 nan 0.000 0.491 127 L N 0.401 121.637 121.223 0.021 0.000 2.456 127 L HA -0.125 4.218 4.340 0.006 0.000 0.224 127 L C 1.047 177.900 176.870 -0.029 0.000 1.148 127 L CA 0.887 55.739 54.840 0.020 0.000 0.825 127 L CB -0.208 41.865 42.059 0.024 0.000 0.937 127 L HN 0.131 nan 8.230 nan 0.000 0.450 128 N N -0.956 117.698 118.700 -0.076 0.000 2.205 128 N HA 0.035 4.779 4.740 0.006 0.000 0.201 128 N C 0.236 175.629 175.510 -0.195 0.000 1.128 128 N CA -0.147 52.839 53.050 -0.105 0.000 0.867 128 N CB 0.371 38.810 38.487 -0.081 0.000 0.996 128 N HN 0.234 nan 8.380 nan 0.000 0.503 129 N N 0.761 119.261 118.700 -0.334 0.000 2.472 129 N HA 0.086 4.829 4.740 0.006 0.000 0.277 129 N C 0.535 175.611 175.510 -0.723 0.000 1.081 129 N CA -0.307 52.370 53.050 -0.622 0.000 0.973 129 N CB 0.563 38.446 38.487 -1.007 0.000 1.105 129 N HN -0.138 nan 8.380 nan 0.000 0.470 130 K N 2.790 122.915 120.400 -0.458 0.000 2.400 130 K HA 0.050 4.374 4.320 0.006 0.000 0.194 130 K C -0.246 176.297 176.600 -0.095 0.000 1.033 130 K CA 0.098 56.262 56.287 -0.205 0.000 1.021 130 K CB -0.235 32.204 32.500 -0.102 0.000 0.808 130 K HN 0.682 nan 8.250 nan 0.000 0.505 131 F N 0.996 120.911 119.950 -0.059 0.000 3.074 131 F HA -0.257 4.273 4.527 0.004 0.000 0.289 131 F C -0.102 175.647 175.800 -0.086 0.000 0.863 131 F CA 0.269 58.219 58.000 -0.082 0.000 1.121 131 F CB -2.496 36.437 39.000 -0.112 0.000 1.169 131 F HN 0.027 nan 8.300 nan 0.000 0.570 132 E N 0.756 120.967 120.200 0.017 0.000 2.398 132 E HA 0.172 4.525 4.350 0.006 0.000 0.263 132 E C 1.021 177.601 176.600 -0.033 0.000 1.046 132 E CA 0.040 56.436 56.400 -0.006 0.000 0.908 132 E CB 0.089 29.774 29.700 -0.025 0.000 0.963 132 E HN 0.298 nan 8.360 nan 0.000 0.431 133 N N 0.802 119.457 118.700 -0.076 0.000 2.741 133 N HA -0.179 4.565 4.740 0.006 0.000 0.251 133 N C -0.873 174.546 175.510 -0.152 0.000 1.112 133 N CA 0.527 53.499 53.050 -0.131 0.000 0.750 133 N CB -0.447 37.988 38.487 -0.086 0.000 1.119 133 N HN 0.368 nan 8.380 nan 0.000 0.561 134 I N 0.299 120.789 120.570 -0.133 0.000 2.437 134 I HA 0.235 4.408 4.170 0.006 0.000 0.298 134 I C 0.607 176.624 176.117 -0.166 0.000 0.984 134 I CA -0.472 60.777 61.300 -0.086 0.000 1.214 134 I CB 0.718 38.712 38.000 -0.011 0.000 1.365 134 I HN 0.000 nan 8.210 nan 0.000 0.469 135 W N 4.916 126.170 121.300 -0.077 0.000 2.322 135 W HA 0.576 5.239 4.660 0.005 0.000 0.307 135 W C 0.185 176.614 176.519 -0.150 0.000 1.220 135 W CA -0.101 57.197 57.345 -0.079 0.000 1.210 135 W CB 1.230 30.627 29.460 -0.106 0.000 1.223 135 W HN 0.539 nan 8.180 nan 0.000 0.511 136 A N 2.020 124.865 122.820 0.041 0.000 2.430 136 A HA 0.871 5.195 4.320 0.006 0.000 0.300 136 A C -0.766 176.875 177.584 0.095 0.000 1.124 136 A CA -0.736 51.144 52.037 -0.262 0.000 0.766 136 A CB 1.204 19.494 19.000 -1.183 0.000 1.328 136 A HN 0.354 nan 8.150 nan 0.000 0.424 137 T N 0.773 115.379 114.554 0.086 0.000 2.771 137 T HA 0.525 4.879 4.350 0.006 0.000 0.281 137 T C -0.732 174.111 174.700 0.239 0.000 0.982 137 T CA -0.302 61.965 62.100 0.277 0.000 0.978 137 T CB 1.148 70.170 68.868 0.256 0.000 0.930 137 T HN 0.928 nan 8.240 nan 0.000 0.447 138 V N 3.551 123.633 119.914 0.280 0.000 2.628 138 V HA 0.891 5.015 4.120 0.006 0.000 0.306 138 V C -0.748 175.342 176.094 -0.006 0.000 1.045 138 V CA -0.404 62.032 62.300 0.228 0.000 0.905 138 V CB 1.976 33.992 31.823 0.322 0.000 0.997 138 V HN 1.088 nan 8.190 nan 0.000 0.436 139 S N 3.822 119.453 115.700 -0.115 0.000 2.564 139 S HA 1.034 5.508 4.470 0.006 0.000 0.274 139 S C -0.357 174.126 174.600 -0.195 0.000 1.124 139 S CA -0.144 57.903 58.200 -0.254 0.000 0.869 139 S CB 1.766 64.582 63.200 -0.640 0.000 1.105 139 S HN 1.945 nan 8.310 nan 0.000 0.472 140 G N -0.065 108.577 108.800 -0.263 0.000 2.322 140 G HA2 0.411 4.374 3.960 0.006 0.000 0.295 140 G HA3 0.411 4.374 3.960 0.006 0.000 0.295 140 G C -1.590 173.201 174.900 -0.181 0.000 1.369 140 G CA -0.799 44.212 45.100 -0.148 0.000 0.821 140 G HN 0.656 nan 8.290 nan 0.000 0.536 141 W N 1.299 122.653 121.300 0.091 0.000 2.862 141 W HA 0.425 5.089 4.660 0.006 0.000 0.426 141 W C 0.930 177.408 176.519 -0.068 0.000 0.950 141 W CA -0.260 57.050 57.345 -0.059 0.000 2.150 141 W CB 0.997 30.297 29.460 -0.267 0.000 1.161 141 W HN 0.815 nan 8.180 nan 0.000 0.696 142 G N 0.970 109.886 108.800 0.193 0.000 2.588 142 G HA2 0.138 4.102 3.960 0.006 0.000 0.278 142 G HA3 0.138 4.102 3.960 0.006 0.000 0.278 142 G C 0.051 175.002 174.900 0.084 0.000 1.307 142 G CA -0.480 44.711 45.100 0.152 0.000 1.016 142 G HN 0.043 nan 8.290 nan 0.000 0.503 143 Q N -0.383 119.476 119.800 0.097 0.000 2.286 143 Q HA 0.296 4.639 4.340 0.006 0.000 0.290 143 Q C 0.256 176.274 176.000 0.030 0.000 1.049 143 Q CA 0.416 56.267 55.803 0.079 0.000 0.923 143 Q CB 0.619 29.441 28.738 0.139 0.000 1.183 143 Q HN 0.564 nan 8.270 nan 0.000 0.383 144 S N 0.890 116.603 115.700 0.021 0.000 2.704 144 S HA 0.346 4.820 4.470 0.006 0.000 0.296 144 S C 0.077 174.680 174.600 0.006 0.000 1.138 144 S CA -0.969 57.230 58.200 -0.001 0.000 0.875 144 S CB 0.963 64.155 63.200 -0.014 0.000 1.151 144 S HN 0.636 nan 8.310 nan 0.000 0.500 145 N N 0.794 119.493 118.700 -0.002 0.000 2.457 145 N HA 0.087 4.830 4.740 0.006 0.000 0.180 145 N C 0.848 176.359 175.510 0.002 0.000 1.050 145 N CA 0.822 53.874 53.050 0.003 0.000 0.906 145 N CB -0.604 37.883 38.487 0.000 0.000 0.968 145 N HN 0.813 nan 8.380 nan 0.000 0.445 146 T N -0.981 113.571 114.554 -0.003 0.000 2.852 146 T HA 0.221 4.574 4.350 0.006 0.000 0.281 146 T C 0.193 174.892 174.700 -0.002 0.000 0.993 146 T CA -0.939 61.158 62.100 -0.006 0.000 0.933 146 T CB 0.710 69.568 68.868 -0.015 0.000 1.187 146 T HN 0.143 nan 8.240 nan 0.000 0.559 153 V N 3.978 123.914 119.914 0.036 0.000 3.528 153 V HA 0.431 4.554 4.120 0.006 0.000 0.294 153 V C 0.098 176.299 176.094 0.177 0.000 1.404 153 V CA -0.102 62.231 62.300 0.055 0.000 1.065 153 V CB 0.077 31.902 31.823 0.003 0.000 0.904 153 V HN 0.683 nan 8.190 nan 0.000 0.435 154 I N 1.356 122.004 120.570 0.130 0.000 2.428 154 I HA 0.230 4.403 4.170 0.006 0.000 0.289 154 I C 0.267 176.389 176.117 0.007 0.000 1.019 154 I CA -0.659 60.715 61.300 0.123 0.000 1.351 154 I CB 1.066 39.085 38.000 0.031 0.000 1.412 154 I HN 0.081 nan 8.210 nan 0.000 0.513 155 L N 7.545 128.673 121.223 -0.158 0.000 2.615 155 L HA -0.089 4.255 4.340 0.006 0.000 0.284 155 L C 0.266 176.945 176.870 -0.318 0.000 1.237 155 L CA 1.050 55.447 54.840 -0.738 0.000 0.905 155 L CB -0.075 41.543 42.059 -0.734 0.000 1.149 155 L HN 0.533 nan 8.230 nan 0.000 0.499 156 Q N 4.665 124.278 119.800 -0.312 0.000 2.297 156 Q HA 0.509 4.853 4.340 0.006 0.000 0.269 156 Q C -1.251 174.716 176.000 -0.055 0.000 1.051 156 Q CA -0.507 55.216 55.803 -0.134 0.000 0.869 156 Q CB 2.382 31.033 28.738 -0.144 0.000 1.346 156 Q HN 0.705 nan 8.270 nan 0.000 0.457 157 Y N -2.848 117.367 120.300 -0.141 0.000 2.655 157 Y HA 0.825 5.379 4.550 0.007 0.000 0.336 157 Y C -0.827 174.968 175.900 -0.175 0.000 1.154 157 Y CA -0.849 57.138 58.100 -0.189 0.000 1.055 157 Y CB 1.752 40.090 38.460 -0.203 0.000 1.295 157 Y HN 0.604 nan 8.280 nan 0.000 0.465 158 T N -0.230 114.210 114.554 -0.191 0.000 2.665 158 T HA 0.598 4.952 4.350 0.006 0.000 0.303 158 T C -2.378 172.230 174.700 -0.153 0.000 1.334 158 T CA -0.689 61.210 62.100 -0.334 0.000 1.011 158 T CB 0.851 69.629 68.868 -0.149 0.000 1.573 158 T HN 0.557 nan 8.240 nan 0.000 0.492 159 Y N 1.133 121.565 120.300 0.221 0.000 2.393 159 Y HA 0.638 5.191 4.550 0.006 0.000 0.341 159 Y C 0.296 176.479 175.900 0.471 0.000 0.988 159 Y CA -0.960 57.344 58.100 0.341 0.000 1.078 159 Y CB 1.503 40.105 38.460 0.236 0.000 1.203 159 Y HN 0.550 nan 8.280 nan 0.000 0.453 160 N N 1.655 120.765 118.700 0.683 0.000 2.249 160 N HA 0.496 5.240 4.740 0.006 0.000 0.296 160 N C -1.871 173.807 175.510 0.281 0.000 1.051 160 N CA -0.864 52.478 53.050 0.487 0.000 0.815 160 N CB 2.134 40.856 38.487 0.392 0.000 1.487 160 N HN 0.448 nan 8.380 nan 0.000 0.475 161 L N 2.686 123.783 121.223 -0.208 0.000 2.331 161 L HA 0.430 4.774 4.340 0.006 0.000 0.278 161 L C -0.390 176.370 176.870 -0.184 0.000 1.106 161 L CA -0.447 54.027 54.840 -0.610 0.000 0.824 161 L CB 0.906 42.320 42.059 -1.075 0.000 1.142 161 L HN 0.414 nan 8.230 nan 0.000 0.443 162 V N 6.741 126.579 119.914 -0.128 0.000 2.583 162 V HA 0.447 4.571 4.120 0.006 0.000 0.287 162 V C 0.113 176.178 176.094 -0.048 0.000 1.051 162 V CA -0.414 61.886 62.300 -0.001 0.000 1.010 162 V CB 0.736 32.576 31.823 0.028 0.000 0.988 162 V HN 0.778 nan 8.190 nan 0.000 0.478 163 I N 3.329 123.898 120.570 -0.003 0.000 2.947 163 I HA 0.631 4.804 4.170 0.006 0.000 0.314 163 I C -0.030 176.095 176.117 0.013 0.000 1.028 163 I CA -0.930 60.363 61.300 -0.011 0.000 1.077 163 I CB 1.692 39.693 38.000 0.002 0.000 1.274 163 I HN 0.783 nan 8.210 nan 0.000 0.485 164 D N 2.245 122.649 120.400 0.008 0.000 2.329 164 D HA 0.051 4.695 4.640 0.006 0.000 0.246 164 D C -0.013 176.306 176.300 0.031 0.000 1.111 164 D CA -0.395 53.614 54.000 0.015 0.000 0.941 164 D CB 1.004 41.806 40.800 0.003 0.000 1.169 164 D HN 0.583 nan 8.370 nan 0.000 0.441 165 N N 0.417 119.137 118.700 0.033 0.000 2.289 165 N HA -0.132 4.612 4.740 0.006 0.000 0.184 165 N C 0.882 176.419 175.510 0.046 0.000 1.016 165 N CA 0.879 53.956 53.050 0.044 0.000 0.872 165 N CB -0.023 38.486 38.487 0.037 0.000 0.973 165 N HN 0.407 nan 8.380 nan 0.000 0.433 166 D N -0.411 120.009 120.400 0.033 0.000 2.162 166 D HA -0.060 4.584 4.640 0.006 0.000 0.203 166 D C 1.907 178.232 176.300 0.040 0.000 0.967 166 D CA 0.530 54.550 54.000 0.033 0.000 0.840 166 D CB -0.033 40.779 40.800 0.020 0.000 0.972 166 D HN 0.250 nan 8.370 nan 0.000 0.482 167 R N 0.248 120.770 120.500 0.037 0.000 2.075 167 R HA -0.091 4.252 4.340 0.006 0.000 0.232 167 R C 2.359 178.698 176.300 0.065 0.000 1.126 167 R CA 1.062 57.186 56.100 0.039 0.000 0.963 167 R CB -0.502 29.813 30.300 0.026 0.000 0.858 167 R HN 0.165 nan 8.270 nan 0.000 0.435 168 c N 0.549 119.198 118.600 0.081 0.000 2.440 168 c HA 0.155 4.729 4.570 0.006 0.000 0.278 168 c C 1.993 176.195 174.090 0.187 0.000 1.295 168 c CA 0.651 57.061 56.329 0.134 0.000 1.738 168 c CB -0.913 41.667 42.510 0.117 0.000 1.987 168 c HN 0.572 nan 8.230 nan 0.000 0.492 169 A N 0.878 123.777 122.820 0.132 0.000 2.626 169 A HA 0.122 4.445 4.320 0.006 0.000 0.238 169 A C 1.084 178.751 177.584 0.139 0.000 1.641 169 A CA 0.596 52.717 52.037 0.140 0.000 1.449 169 A CB -0.729 18.323 19.000 0.085 0.000 0.888 169 A HN 0.717 nan 8.150 nan 0.000 0.628 170 E N -2.134 118.121 120.200 0.091 0.000 2.988 170 E HA -0.277 4.077 4.350 0.006 0.000 0.264 170 E C -0.647 175.846 176.600 -0.179 0.000 1.145 170 E CA 1.895 58.279 56.400 -0.028 0.000 0.711 170 E CB -1.258 28.425 29.700 -0.028 0.000 1.355 170 E HN 0.837 nan 8.360 nan 0.000 0.453 171 Y N -1.245 119.083 120.300 0.046 0.000 2.609 171 Y HA 0.376 4.929 4.550 0.006 0.000 0.342 171 Y C -1.893 174.022 175.900 0.025 0.000 1.058 171 Y CA -2.502 55.627 58.100 0.048 0.000 1.055 171 Y CB 1.238 39.749 38.460 0.085 0.000 1.292 171 Y HN -0.278 nan 8.280 nan 0.000 0.476 172 P HA 0.023 nan 4.420 nan 0.000 0.267 172 P C -2.635 174.714 177.300 0.082 0.000 1.195 172 P CA -0.642 62.510 63.100 0.086 0.000 0.773 172 P CB -0.120 31.615 31.700 0.058 0.000 0.837 173 P HA 0.084 nan 4.420 nan 0.000 0.263 173 P C 0.890 178.200 177.300 0.016 0.000 1.195 173 P CA 1.366 64.486 63.100 0.033 0.000 0.762 173 P CB 0.030 31.742 31.700 0.019 0.000 0.799 174 G N 2.922 111.731 108.800 0.015 0.000 2.194 174 G HA2 -0.238 3.725 3.960 0.006 0.000 0.236 174 G HA3 -0.238 3.725 3.960 0.006 0.000 0.236 174 G C 0.824 175.710 174.900 -0.024 0.000 0.987 174 G CA -0.097 44.999 45.100 -0.007 0.000 0.635 174 G HN 0.424 nan 8.290 nan 0.000 0.520 175 I N 0.904 121.462 120.570 -0.020 0.000 2.339 175 I HA 0.192 4.365 4.170 0.006 0.000 0.245 175 I C 1.251 177.347 176.117 -0.035 0.000 1.096 175 I CA 0.668 61.915 61.300 -0.088 0.000 1.408 175 I CB -0.608 37.314 38.000 -0.130 0.000 1.092 175 I HN 0.062 nan 8.210 nan 0.000 0.423 176 I N 3.632 124.212 120.570 0.016 0.000 2.337 176 I HA 0.188 4.362 4.170 0.006 0.000 0.291 176 I C 0.351 176.496 176.117 0.047 0.000 1.046 176 I CA -0.046 61.285 61.300 0.051 0.000 1.324 176 I CB 0.396 38.435 38.000 0.065 0.000 1.409 176 I HN -0.151 nan 8.210 nan 0.000 0.494 177 V N 3.873 123.819 119.914 0.054 0.000 3.181 177 V HA 0.535 4.658 4.120 0.006 0.000 0.314 177 V C 1.228 177.344 176.094 0.036 0.000 1.173 177 V CA -0.719 61.602 62.300 0.036 0.000 1.052 177 V CB 1.896 33.735 31.823 0.027 0.000 1.123 177 V HN 0.715 nan 8.190 nan 0.000 0.454 178 E N 1.320 121.529 120.200 0.015 0.000 2.130 178 E HA -0.210 4.144 4.350 0.006 0.000 0.196 178 E C 1.689 178.291 176.600 0.004 0.000 0.998 178 E CA 2.198 58.600 56.400 0.003 0.000 0.806 178 E CB -0.081 29.608 29.700 -0.017 0.000 0.738 178 E HN 0.975 nan 8.360 nan 0.000 0.459 179 S N -0.191 115.510 115.700 0.002 0.000 2.701 179 S HA 0.069 4.542 4.470 0.006 0.000 0.220 179 S C 0.468 175.141 174.600 0.122 0.000 0.954 179 S CA -0.201 58.005 58.200 0.009 0.000 0.936 179 S CB -0.032 63.134 63.200 -0.056 0.000 0.777 179 S HN 0.028 nan 8.310 nan 0.000 0.518 180 T N 2.383 117.002 114.554 0.108 0.000 2.867 180 T HA 0.640 4.994 4.350 0.006 0.000 0.282 180 T C -0.602 174.160 174.700 0.103 0.000 1.000 180 T CA -0.620 61.553 62.100 0.123 0.000 1.042 180 T CB 1.723 70.659 68.868 0.114 0.000 0.973 180 T HN 0.368 nan 8.240 nan 0.000 0.465 181 I N 1.623 122.265 120.570 0.119 0.000 2.466 181 I HA 0.498 4.671 4.170 0.006 0.000 0.289 181 I C -0.999 175.214 176.117 0.160 0.000 1.026 181 I CA -0.602 60.773 61.300 0.126 0.000 1.078 181 I CB 0.664 38.743 38.000 0.132 0.000 1.249 181 I HN 0.689 nan 8.210 nan 0.000 0.429 182 c N 5.175 123.852 118.600 0.129 0.000 2.391 182 c HA 0.868 5.441 4.570 0.006 0.000 0.339 182 c C 0.615 174.809 174.090 0.172 0.000 1.205 182 c CA -0.429 55.983 56.329 0.138 0.000 1.937 182 c CB 0.821 43.378 42.510 0.079 0.000 2.341 182 c HN 0.892 nan 8.230 nan 0.000 0.516 183 G N 0.704 109.636 108.800 0.220 0.000 2.452 183 G HA2 0.537 4.500 3.960 0.006 0.000 0.324 183 G HA3 0.537 4.500 3.960 0.006 0.000 0.324 183 G C -1.610 173.358 174.900 0.114 0.000 1.214 183 G CA -0.173 45.043 45.100 0.195 0.000 0.947 183 G HN 0.792 nan 8.290 nan 0.000 0.478 184 D N 0.137 120.579 120.400 0.070 0.000 2.308 184 D HA 0.441 5.084 4.640 0.006 0.000 0.251 184 D C 0.511 176.846 176.300 0.058 0.000 1.127 184 D CA -0.085 53.937 54.000 0.037 0.000 0.876 184 D CB 0.868 41.657 40.800 -0.018 0.000 1.176 184 D HN 0.363 nan 8.370 nan 0.000 0.446 185 T N 0.765 115.344 114.554 0.042 0.000 2.842 185 T HA 0.278 4.631 4.350 0.006 0.000 0.308 185 T C 0.158 174.883 174.700 0.041 0.000 1.041 185 T CA -0.834 61.293 62.100 0.045 0.000 0.964 185 T CB 0.924 69.795 68.868 0.005 0.000 0.972 185 T HN 0.436 nan 8.240 nan 0.000 0.460 186 D N 2.710 123.157 120.400 0.079 0.000 3.043 186 D HA -0.240 4.404 4.640 0.006 0.000 0.199 186 D C 1.528 177.860 176.300 0.054 0.000 1.204 186 D CA 2.161 56.208 54.000 0.079 0.000 0.806 186 D CB -1.133 39.738 40.800 0.119 0.000 0.963 186 D HN 1.397 nan 8.370 nan 0.000 0.373 187 G N -1.056 107.768 108.800 0.040 0.000 2.159 187 G HA2 -0.378 3.585 3.960 0.006 0.000 0.256 187 G HA3 -0.378 3.585 3.960 0.006 0.000 0.256 187 G C 0.085 174.994 174.900 0.016 0.000 0.977 187 G CA 0.344 45.456 45.100 0.020 0.000 0.652 187 G HN 0.461 nan 8.290 nan 0.000 0.531 188 K N 0.463 120.884 120.400 0.035 0.000 2.235 188 K HA 0.658 4.981 4.320 0.006 0.000 0.266 188 K C -0.428 176.183 176.600 0.018 0.000 0.980 188 K CA -0.194 56.107 56.287 0.023 0.000 0.849 188 K CB 1.910 34.441 32.500 0.052 0.000 1.098 188 K HN 0.152 nan 8.250 nan 0.000 0.445 189 S N 3.008 118.694 115.700 -0.024 0.000 2.537 189 S HA 0.463 4.936 4.470 0.006 0.000 0.270 189 S C -2.851 171.691 174.600 -0.097 0.000 1.142 189 S CA -1.488 56.677 58.200 -0.057 0.000 0.870 189 S CB 1.356 64.505 63.200 -0.084 0.000 1.112 189 S HN 0.214 nan 8.310 nan 0.000 0.466 190 P HA 0.259 nan 4.420 nan 0.000 0.269 190 P C -0.600 176.557 177.300 -0.239 0.000 1.211 190 P CA -0.203 62.791 63.100 -0.177 0.000 0.781 190 P CB 0.382 31.927 31.700 -0.259 0.000 0.877 191 c N 1.977 120.433 118.600 -0.240 0.000 3.335 191 c HA 0.559 5.132 4.570 0.006 0.000 0.356 191 c C -0.881 173.004 174.090 -0.341 0.000 1.570 191 c CA -0.794 55.295 56.329 -0.400 0.000 1.271 191 c CB 0.161 42.528 42.510 -0.238 0.000 1.873 191 c HN 0.411 nan 8.230 nan 0.000 0.439 192 F N 2.096 122.066 119.950 0.034 0.000 2.608 192 F HA 0.444 4.975 4.527 0.006 0.000 0.380 192 F C 1.644 177.509 175.800 0.109 0.000 1.083 192 F CA 1.797 59.839 58.000 0.071 0.000 1.266 192 F CB -0.214 38.828 39.000 0.071 0.000 1.076 192 F HN 1.061 nan 8.300 nan 0.000 0.574 193 G N 1.747 110.739 108.800 0.321 0.000 2.234 193 G HA2 -0.283 3.680 3.960 0.006 0.000 0.235 193 G HA3 -0.283 3.680 3.960 0.006 0.000 0.235 193 G C 0.932 176.028 174.900 0.328 0.000 0.997 193 G CA 0.176 45.485 45.100 0.348 0.000 0.623 193 G HN 0.559 nan 8.290 nan 0.000 0.514 194 D N 1.170 121.678 120.400 0.180 0.000 2.323 194 D HA 0.164 4.808 4.640 0.006 0.000 0.209 194 D C 1.430 177.773 176.300 0.072 0.000 0.973 194 D CA 0.839 54.909 54.000 0.116 0.000 0.874 194 D CB -0.063 40.738 40.800 0.000 0.000 0.930 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.327 115.419 115.700 0.076 0.000 2.715 195 S HA 0.178 4.651 4.470 0.006 0.000 0.318 195 S C 1.562 176.151 174.600 -0.018 0.000 1.242 195 S CA 0.975 59.210 58.200 0.058 0.000 1.044 195 S CB 0.462 63.741 63.200 0.132 0.000 0.760 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 G N 2.318 111.103 108.800 -0.026 0.000 2.195 196 G HA2 -0.184 3.780 3.960 0.006 0.000 0.246 196 G HA3 -0.184 3.780 3.960 0.006 0.000 0.246 196 G C 0.410 175.323 174.900 0.021 0.000 0.984 196 G CA -0.015 45.062 45.100 -0.039 0.000 0.633 196 G HN 1.160 nan 8.290 nan 0.000 0.525 197 G N 0.459 109.287 108.800 0.048 0.000 2.606 197 G HA2 0.572 4.536 3.960 0.006 0.000 0.252 197 G HA3 0.572 4.536 3.960 0.006 0.000 0.252 197 G C -2.234 172.740 174.900 0.122 0.000 1.206 197 G CA -0.433 44.716 45.100 0.083 0.000 0.861 197 G HN 0.274 nan 8.290 nan 0.000 0.561 198 P HA 0.296 nan 4.420 nan 0.000 0.284 198 P C -1.219 176.206 177.300 0.208 0.000 1.253 198 P CA -0.497 62.692 63.100 0.147 0.000 0.800 198 P CB 1.110 32.920 31.700 0.184 0.000 0.961 199 F N 4.019 123.933 119.950 -0.060 0.000 2.382 199 F HA 0.433 4.964 4.527 0.007 0.000 0.361 199 F C -1.125 174.529 175.800 -0.243 0.000 1.109 199 F CA -1.247 56.636 58.000 -0.194 0.000 1.031 199 F CB 0.868 39.570 39.000 -0.498 0.000 1.234 199 F HN -0.027 nan 8.300 nan 0.000 0.445 200 V N 6.776 126.505 119.914 -0.309 0.000 2.656 200 V HA 0.349 4.472 4.120 0.006 0.000 0.307 200 V C -0.256 175.627 176.094 -0.352 0.000 1.051 200 V CA -0.956 61.147 62.300 -0.328 0.000 0.893 200 V CB 2.411 34.103 31.823 -0.219 0.000 0.999 200 V HN 0.551 nan 8.190 nan 0.000 0.426 201 L N 3.515 124.522 121.223 -0.359 0.000 2.334 201 L HA 0.198 4.541 4.340 0.006 0.000 0.286 201 L C 1.546 178.330 176.870 -0.143 0.000 1.108 201 L CA 0.150 54.833 54.840 -0.263 0.000 0.875 201 L CB 1.107 42.994 42.059 -0.286 0.000 1.246 201 L HN 0.851 nan 8.230 nan 0.000 0.439 202 S N 0.931 116.593 115.700 -0.063 0.000 2.370 202 S HA -0.152 4.321 4.470 0.006 0.000 0.226 202 S C 0.749 175.340 174.600 -0.014 0.000 1.033 202 S CA 1.117 59.317 58.200 -0.000 0.000 1.011 202 S CB -0.319 62.924 63.200 0.073 0.000 0.852 202 S HN 0.865 nan 8.310 nan 0.000 0.457 207 N N 1.931 120.585 118.700 -0.077 0.000 2.707 207 N HA -0.204 4.539 4.740 0.006 0.000 0.253 207 N C -1.066 174.338 175.510 -0.177 0.000 0.998 207 N CA 0.348 53.329 53.050 -0.115 0.000 0.751 207 N CB -0.367 38.080 38.487 -0.068 0.000 0.920 207 N HN 0.256 nan 8.380 nan 0.000 0.539 208 L N 1.690 122.790 121.223 -0.205 0.000 2.322 208 L HA 0.438 4.781 4.340 0.006 0.000 0.281 208 L C 0.000 176.685 176.870 -0.308 0.000 1.014 208 L CA -0.659 54.046 54.840 -0.225 0.000 0.815 208 L CB 1.599 43.537 42.059 -0.201 0.000 1.247 208 L HN 0.150 nan 8.230 nan 0.000 0.421 209 L N 6.142 127.196 121.223 -0.283 0.000 2.278 209 L HA 0.229 4.573 4.340 0.006 0.000 0.287 209 L C 0.896 177.601 176.870 -0.274 0.000 1.072 209 L CA 0.079 54.755 54.840 -0.273 0.000 0.819 209 L CB 1.314 43.248 42.059 -0.208 0.000 1.176 209 L HN 0.750 nan 8.230 nan 0.000 0.435 210 I N 0.992 121.345 120.570 -0.362 0.000 3.939 210 I HA 0.437 4.610 4.170 0.006 0.000 0.313 210 I C 0.608 176.631 176.117 -0.156 0.000 1.274 210 I CA -0.020 61.036 61.300 -0.407 0.000 1.301 210 I CB 0.768 38.259 38.000 -0.848 0.000 1.105 210 I HN 0.521 nan 8.210 nan 0.000 0.427 211 G N 0.748 109.521 108.800 -0.045 0.000 2.704 211 G HA2 0.589 4.552 3.960 0.006 0.000 0.293 211 G HA3 0.589 4.552 3.960 0.006 0.000 0.293 211 G C -1.765 173.250 174.900 0.193 0.000 1.421 211 G CA -0.405 44.763 45.100 0.113 0.000 0.870 211 G HN -0.114 nan 8.290 nan 0.000 0.492 212 V N 1.013 121.067 119.914 0.233 0.000 2.448 212 V HA 0.349 4.473 4.120 0.006 0.000 0.295 212 V C 0.400 176.624 176.094 0.216 0.000 1.025 212 V CA -0.717 61.693 62.300 0.183 0.000 0.859 212 V CB 1.605 33.473 31.823 0.075 0.000 0.988 212 V HN 0.646 nan 8.190 nan 0.000 0.431 213 V N 4.357 124.355 119.914 0.141 0.000 2.509 213 V HA 0.050 4.173 4.120 0.006 0.000 0.297 213 V C 1.167 177.165 176.094 -0.161 0.000 1.014 213 V CA 1.281 63.463 62.300 -0.197 0.000 1.127 213 V CB 0.799 32.512 31.823 -0.184 0.000 0.925 213 V HN 1.073 nan 8.190 nan 0.000 0.480 214 S N 4.411 119.904 115.700 -0.346 0.000 2.891 214 S HA 0.418 4.891 4.470 0.006 0.000 0.247 214 S C -0.019 174.379 174.600 -0.337 0.000 1.063 214 S CA 0.010 58.112 58.200 -0.162 0.000 0.857 214 S CB 0.422 63.574 63.200 -0.079 0.000 0.800 214 S HN 0.731 nan 8.310 nan 0.000 0.540 215 F N -0.502 119.114 119.950 -0.555 0.000 2.641 215 F HA 0.794 5.325 4.527 0.006 0.000 0.308 215 F C -0.371 175.193 175.800 -0.394 0.000 1.105 215 F CA -1.166 56.481 58.000 -0.588 0.000 0.964 215 F CB 0.837 39.359 39.000 -0.795 0.000 1.294 215 F HN -0.115 nan 8.300 nan 0.000 0.442 216 V N 1.549 121.409 119.914 -0.090 0.000 6.828 216 V HA 0.535 4.659 4.120 0.006 0.000 0.202 216 V C 1.551 177.752 176.094 0.178 0.000 1.630 216 V CA 0.590 62.842 62.300 -0.080 0.000 0.797 216 V CB 0.662 32.314 31.823 -0.284 0.000 1.738 216 V HN 1.047 nan 8.190 nan 0.000 0.341 217 G N -1.204 107.665 108.800 0.116 0.000 2.608 217 G HA2 0.108 4.072 3.960 0.006 0.000 0.210 217 G HA3 0.108 4.072 3.960 0.006 0.000 0.210 217 G C 1.396 176.342 174.900 0.076 0.000 1.139 217 G CA 0.927 46.089 45.100 0.103 0.000 0.812 217 G HN 0.699 nan 8.290 nan 0.000 0.529 218 A N -0.098 122.740 122.820 0.029 0.000 2.172 218 A HA 0.487 4.811 4.320 0.006 0.000 0.216 218 A C 1.538 179.151 177.584 0.047 0.000 1.154 218 A CA 1.604 53.653 52.037 0.020 0.000 0.701 218 A CB -0.640 18.347 19.000 -0.022 0.000 0.789 218 A HN 1.775 nan 8.150 nan 0.000 0.465 219 G N -3.081 105.766 108.800 0.078 0.000 2.566 219 G HA2 -0.122 3.841 3.960 0.006 0.000 0.599 219 G HA3 -0.122 3.841 3.960 0.006 0.000 0.599 219 G C 0.389 175.282 174.900 -0.011 0.000 1.292 219 G CA -0.457 44.705 45.100 0.103 0.000 0.922 219 G HN 0.576 nan 8.290 nan 0.000 0.514 220 c N -0.435 118.129 118.600 -0.059 0.000 2.500 220 c HA 0.262 4.835 4.570 0.006 0.000 0.273 220 c C 1.705 175.754 174.090 -0.069 0.000 1.428 220 c CA 1.208 57.455 56.329 -0.137 0.000 1.766 220 c CB -0.960 41.430 42.510 -0.201 0.000 1.817 220 c HN 0.621 nan 8.230 nan 0.000 0.543 221 E N 0.642 120.827 120.200 -0.026 0.000 2.685 221 E HA 0.027 4.381 4.350 0.006 0.000 0.208 221 E C 1.364 177.958 176.600 -0.011 0.000 0.996 221 E CA 0.051 56.442 56.400 -0.015 0.000 1.054 221 E CB 0.267 29.966 29.700 -0.001 0.000 1.075 221 E HN 0.726 nan 8.360 nan 0.000 0.460 222 S N -0.722 114.967 115.700 -0.019 0.000 2.496 222 S HA 0.077 4.551 4.470 0.006 0.000 0.224 222 S C 1.806 176.392 174.600 -0.024 0.000 0.996 222 S CA 0.469 58.657 58.200 -0.020 0.000 0.927 222 S CB 0.113 63.296 63.200 -0.030 0.000 0.774 222 S HN 0.368 nan 8.310 nan 0.000 0.524 223 G N 1.102 109.889 108.800 -0.021 0.000 2.184 223 G HA2 -0.237 3.726 3.960 0.006 0.000 0.264 223 G HA3 -0.237 3.726 3.960 0.006 0.000 0.264 223 G C 0.082 174.968 174.900 -0.023 0.000 0.975 223 G CA 0.301 45.393 45.100 -0.014 0.000 0.642 223 G HN 0.480 nan 8.290 nan 0.000 0.536 224 K N 0.863 121.236 120.400 -0.044 0.000 2.154 224 K HA 0.393 4.717 4.320 0.006 0.000 0.264 224 K C -2.218 174.376 176.600 -0.011 0.000 1.008 224 K CA -1.735 54.513 56.287 -0.065 0.000 0.937 224 K CB 0.652 33.062 32.500 -0.150 0.000 1.002 224 K HN 0.053 nan 8.250 nan 0.000 0.469 225 P HA 0.002 nan 4.420 nan 0.000 0.268 225 P C -0.544 176.807 177.300 0.084 0.000 1.208 225 P CA -0.159 63.002 63.100 0.102 0.000 0.777 225 P CB 0.490 32.297 31.700 0.179 0.000 0.875 226 V N 2.601 122.470 119.914 -0.074 0.000 2.472 226 V HA 0.543 4.666 4.120 0.006 0.000 0.290 226 V C 0.899 176.639 176.094 -0.590 0.000 1.037 226 V CA -0.191 61.889 62.300 -0.367 0.000 0.908 226 V CB 1.382 32.872 31.823 -0.556 0.000 0.985 226 V HN 0.712 nan 8.190 nan 0.000 0.454 227 G N 3.435 111.559 108.800 -1.126 0.000 2.356 227 G HA2 0.624 4.588 3.960 0.006 0.000 0.298 227 G HA3 0.624 4.588 3.960 0.006 0.000 0.298 227 G C -1.208 173.006 174.900 -1.143 0.000 1.145 227 G CA -0.129 44.128 45.100 -1.406 0.000 0.850 227 G HN 0.388 nan 8.290 nan 0.000 0.487 228 F N -0.101 119.525 119.950 -0.540 0.000 2.577 228 F HA 0.445 4.976 4.527 0.007 0.000 0.318 228 F C 0.661 176.395 175.800 -0.109 0.000 1.065 228 F CA -0.859 56.962 58.000 -0.299 0.000 0.929 228 F CB 2.225 41.083 39.000 -0.238 0.000 1.237 228 F HN 0.288 nan 8.300 nan 0.000 0.468 229 S N 1.578 117.378 115.700 0.166 0.000 2.488 229 S HA 0.155 4.629 4.470 0.006 0.000 0.278 229 S C 0.157 174.901 174.600 0.241 0.000 1.259 229 S CA -0.521 57.796 58.200 0.195 0.000 1.061 229 S CB 0.118 63.358 63.200 0.067 0.000 0.910 229 S HN 0.509 nan 8.310 nan 0.000 0.491 230 R N 3.534 124.191 120.500 0.262 0.000 2.296 230 R HA 0.143 4.487 4.340 0.006 0.000 0.323 230 R C 0.726 177.169 176.300 0.238 0.000 1.067 230 R CA -0.200 56.019 56.100 0.197 0.000 0.946 230 R CB 0.114 30.498 30.300 0.139 0.000 0.991 230 R HN 0.532 nan 8.270 nan 0.000 0.448 231 V N 3.621 123.640 119.914 0.176 0.000 2.490 231 V HA -0.257 3.866 4.120 0.006 0.000 0.250 231 V C 2.297 178.480 176.094 0.149 0.000 1.061 231 V CA 2.367 64.772 62.300 0.175 0.000 1.064 231 V CB -0.536 31.321 31.823 0.057 0.000 0.670 231 V HN 0.986 nan 8.190 nan 0.000 0.461 232 T N -2.607 112.018 114.554 0.119 0.000 2.788 232 T HA -0.175 4.179 4.350 0.006 0.000 0.268 232 T C 1.806 176.512 174.700 0.009 0.000 1.044 232 T CA 1.624 63.775 62.100 0.085 0.000 1.139 232 T CB -0.505 68.428 68.868 0.109 0.000 0.867 232 T HN 0.431 nan 8.240 nan 0.000 0.454 233 S N 0.552 116.201 115.700 -0.084 0.000 2.547 233 S HA 0.063 4.537 4.470 0.006 0.000 0.235 233 S C 0.393 174.657 174.600 -0.559 0.000 0.980 233 S CA 0.395 58.394 58.200 -0.334 0.000 0.941 233 S CB -0.410 62.482 63.200 -0.515 0.000 0.763 233 S HN 0.708 nan 8.310 nan 0.000 0.532 234 Y N -0.807 119.551 120.300 0.097 0.000 2.675 234 Y HA 0.384 4.937 4.550 0.005 0.000 0.248 234 Y C 1.528 177.557 175.900 0.214 0.000 1.161 234 Y CA -0.562 57.638 58.100 0.166 0.000 1.203 234 Y CB -0.026 38.511 38.460 0.128 0.000 1.262 234 Y HN 0.129 nan 8.280 nan 0.000 0.544 235 M N -0.090 119.644 119.600 0.222 0.000 2.229 235 M HA -0.159 4.325 4.480 0.006 0.000 0.264 235 M C 1.208 177.619 176.300 0.185 0.000 1.063 235 M CA 1.338 56.742 55.300 0.173 0.000 1.114 235 M CB -0.541 32.126 32.600 0.111 0.000 1.387 235 M HN 0.279 nan 8.290 nan 0.000 0.420 236 D N -1.007 119.500 120.400 0.178 0.000 2.084 236 D HA -0.206 4.437 4.640 0.006 0.000 0.194 236 D C 1.698 178.113 176.300 0.192 0.000 0.990 236 D CA 1.121 55.215 54.000 0.156 0.000 0.826 236 D CB -0.405 40.478 40.800 0.138 0.000 0.971 236 D HN 0.493 nan 8.370 nan 0.000 0.453 237 W N 1.877 123.248 121.300 0.117 0.000 2.318 237 W HA -0.207 4.456 4.660 0.006 0.000 0.313 237 W C 2.216 178.767 176.519 0.053 0.000 1.221 237 W CA 1.517 58.928 57.345 0.110 0.000 1.266 237 W CB -0.500 29.111 29.460 0.252 0.000 1.150 237 W HN -0.098 nan 8.180 nan 0.000 0.496 238 I N 0.008 120.697 120.570 0.199 0.000 2.142 238 I HA -0.367 3.806 4.170 0.006 0.000 0.240 238 I C 2.547 178.616 176.117 -0.079 0.000 1.078 238 I CA 1.816 63.101 61.300 -0.024 0.000 1.343 238 I CB -0.962 37.096 38.000 0.097 0.000 1.046 238 I HN 0.015 nan 8.210 nan 0.000 0.405 239 Q N 0.588 120.435 119.800 0.078 0.000 2.062 239 Q HA -0.315 4.029 4.340 0.006 0.000 0.209 239 Q C 2.203 178.147 176.000 -0.093 0.000 0.996 239 Q CA 2.164 58.005 55.803 0.064 0.000 0.859 239 Q CB -0.331 28.459 28.738 0.087 0.000 0.920 239 Q HN 0.439 nan 8.270 nan 0.000 0.415 240 Q N -0.614 119.115 119.800 -0.119 0.000 2.079 240 Q HA -0.144 4.200 4.340 0.006 0.000 0.200 240 Q C 1.241 177.077 176.000 -0.273 0.000 0.974 240 Q CA 1.668 57.375 55.803 -0.160 0.000 0.840 240 Q CB 0.007 28.671 28.738 -0.123 0.000 0.898 240 Q HN 0.440 nan 8.270 nan 0.000 0.430 241 N N -0.794 117.625 118.700 -0.468 0.000 2.416 241 N HA -0.065 4.678 4.740 0.006 0.000 0.177 241 N C 1.400 176.581 175.510 -0.549 0.000 1.036 241 N CA 1.396 54.120 53.050 -0.544 0.000 0.901 241 N CB 0.336 38.279 38.487 -0.906 0.000 0.976 241 N HN 0.361 nan 8.380 nan 0.000 0.444 242 T N -4.213 109.962 114.554 -0.631 0.000 3.051 242 T HA 0.236 4.589 4.350 0.006 0.000 0.255 242 T C 1.602 176.112 174.700 -0.317 0.000 1.085 242 T CA 0.493 62.084 62.100 -0.849 0.000 1.109 242 T CB 0.139 68.374 68.868 -1.055 0.000 0.921 242 T HN 0.150 nan 8.240 nan 0.000 0.488 243 G N 1.517 110.178 108.800 -0.232 0.000 2.143 243 G HA2 -0.202 3.762 3.960 0.006 0.000 0.248 243 G HA3 -0.202 3.762 3.960 0.006 0.000 0.248 243 G C -0.043 174.755 174.900 -0.169 0.000 0.991 243 G CA 0.237 45.255 45.100 -0.137 0.000 0.689 243 G HN 0.669 nan 8.290 nan 0.000 0.522 244 I N -0.082 120.321 120.570 -0.278 0.000 2.377 244 I HA 0.424 4.597 4.170 0.006 0.000 0.293 244 I C 0.228 176.020 176.117 -0.542 0.000 0.987 244 I CA -1.030 59.982 61.300 -0.481 0.000 1.185 244 I CB 1.858 39.353 38.000 -0.842 0.000 1.341 244 I HN -0.024 nan 8.210 nan 0.000 0.455 245 K N 6.318 126.471 120.400 -0.411 0.000 2.264 245 K HA 0.472 4.795 4.320 0.006 0.000 0.277 245 K C -1.063 175.351 176.600 -0.310 0.000 1.067 245 K CA -0.097 56.044 56.287 -0.243 0.000 0.900 245 K CB 0.393 32.829 32.500 -0.107 0.000 1.124 245 K HN 0.222 nan 8.250 nan 0.000 0.469 246 F N 0.000 119.946 119.950 -0.006 0.000 2.286 246 F HA 0.000 4.530 4.527 0.005 0.000 0.279 246 F CA 0.000 58.004 58.000 0.007 0.000 1.383 246 F CB 0.000 39.004 39.000 0.006 0.000 1.145 246 F HN 0.000 nan 8.300 nan 0.000 0.574