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 2w35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYRQLHRWD LPPEEAIKVQ NELRKKIKLT PYEGEPEYVA GVDLSFPGKE DATA SEQUENCE EGLAVIVVLE YPSFKILEVV SERGEITFPY IPGLLAFREG PLFLKAWEKL DATA SEQUENCE RTKPDVVVFD GQGLAHPRKL GIASHMGLFI EIPTIGVAKS RLYGTFKMPE DATA SEQUENCE DKRCSWSYLY DGEEIIGCVI RTKEGSAPIF VSPGHLMDVE SSKRLIKAFT DATA SEQUENCE LPGRRIPEPT RLAHIYTQRL KKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.272 0.000 0.988 1 M CB 0.000 32.176 32.600 -0.706 0.000 1.302 2 D N 1.347 121.872 120.400 0.208 0.000 2.451 2 D HA 0.654 5.294 4.640 0.001 0.000 0.259 2 D C -0.929 175.691 176.300 0.533 0.000 1.201 2 D CA 0.095 54.249 54.000 0.257 0.000 1.028 2 D CB 1.184 42.043 40.800 0.098 0.000 1.095 2 D HN 0.707 nan 8.370 nan 0.000 0.539 3 Y N -3.870 116.568 120.300 0.230 0.000 2.774 3 Y HA 0.455 5.006 4.550 0.001 0.000 0.346 3 Y C -1.505 174.423 175.900 0.047 0.000 1.222 3 Y CA -1.371 56.834 58.100 0.176 0.000 1.088 3 Y CB 0.816 39.390 38.460 0.191 0.000 1.354 3 Y HN 0.242 nan 8.280 nan 0.000 0.455 4 R N 1.537 122.124 120.500 0.145 0.000 2.255 4 R HA 0.309 4.649 4.340 0.001 0.000 0.326 4 R C -0.998 175.110 176.300 -0.321 0.000 0.986 4 R CA -1.071 54.950 56.100 -0.133 0.000 0.847 4 R CB 1.430 31.627 30.300 -0.171 0.000 1.111 4 R HN 0.647 nan 8.270 nan 0.000 0.452 5 Q N 3.870 123.511 119.800 -0.263 0.000 2.431 5 Q HA 0.061 4.401 4.340 0.001 0.000 0.234 5 Q C 0.428 176.137 176.000 -0.485 0.000 1.203 5 Q CA 0.305 55.959 55.803 -0.248 0.000 0.902 5 Q CB 0.273 28.977 28.738 -0.058 0.000 1.455 5 Q HN 0.708 nan 8.270 nan 0.000 0.515 6 L N 2.812 123.452 121.223 -0.971 0.000 2.156 6 L HA 0.008 4.349 4.340 0.001 0.000 0.208 6 L C 0.410 177.164 176.870 -0.192 0.000 1.095 6 L CA 0.857 55.386 54.840 -0.519 0.000 0.770 6 L CB -0.414 41.360 42.059 -0.476 0.000 0.914 6 L HN 0.791 nan 8.230 nan 0.000 0.439 7 H N -3.904 115.019 119.070 -0.246 0.000 2.902 7 H HA 0.505 5.062 4.556 0.001 0.000 0.297 7 H C -0.686 174.471 175.328 -0.285 0.000 1.406 7 H CA -1.358 54.575 56.048 -0.193 0.000 1.134 7 H CB 0.626 30.302 29.762 -0.144 0.000 1.833 7 H HN -0.208 nan 8.280 nan 0.000 0.527 8 R N -0.323 120.116 120.500 -0.102 0.000 2.490 8 R HA 0.131 4.472 4.340 0.001 0.000 0.278 8 R C -0.335 175.920 176.300 -0.075 0.000 1.069 8 R CA -0.133 55.916 56.100 -0.085 0.000 1.080 8 R CB 0.749 31.099 30.300 0.083 0.000 1.030 8 R HN 0.659 nan 8.270 nan 0.000 0.491 9 W N 0.359 121.753 121.300 0.156 0.000 2.762 9 W HA 0.005 4.665 4.660 0.001 0.000 0.265 9 W C 0.372 177.055 176.519 0.273 0.000 1.263 9 W CA -0.250 57.199 57.345 0.173 0.000 1.411 9 W CB 0.343 29.814 29.460 0.019 0.000 1.065 9 W HN 0.568 nan 8.180 nan 0.000 0.609 10 D N 1.809 122.460 120.400 0.418 0.000 2.597 10 D HA 0.092 4.733 4.640 0.001 0.000 0.228 10 D C -0.348 176.132 176.300 0.301 0.000 1.120 10 D CA 0.691 54.893 54.000 0.337 0.000 1.083 10 D CB -0.708 40.232 40.800 0.233 0.000 1.116 10 D HN 0.089 nan 8.370 nan 0.000 0.487 11 L N 1.168 122.617 121.223 0.377 0.000 2.362 11 L HA 0.488 4.829 4.340 0.001 0.000 0.271 11 L C -2.182 174.848 176.870 0.266 0.000 1.002 11 L CA -2.293 52.707 54.840 0.266 0.000 0.818 11 L CB 2.404 44.600 42.059 0.229 0.000 1.298 11 L HN 0.013 nan 8.230 nan 0.000 0.420 12 P HA 0.198 nan 4.420 nan 0.000 0.275 12 P C -2.400 174.940 177.300 0.066 0.000 1.228 12 P CA -1.431 61.718 63.100 0.081 0.000 0.786 12 P CB 0.764 32.481 31.700 0.029 0.000 0.927 13 P HA -0.269 nan 4.420 nan 0.000 0.221 13 P C 1.519 178.793 177.300 -0.044 0.000 1.160 13 P CA 1.911 65.037 63.100 0.043 0.000 0.933 13 P CB -0.122 31.551 31.700 -0.046 0.000 0.793 14 E N -0.740 119.434 120.200 -0.043 0.000 2.160 14 E HA -0.258 4.093 4.350 0.001 0.000 0.195 14 E C 1.707 178.270 176.600 -0.063 0.000 0.991 14 E CA 1.082 57.452 56.400 -0.049 0.000 0.810 14 E CB -0.184 29.495 29.700 -0.035 0.000 0.742 14 E HN 0.179 nan 8.360 nan 0.000 0.466 15 E N 0.092 120.255 120.200 -0.061 0.000 2.112 15 E HA -0.066 4.285 4.350 0.001 0.000 0.190 15 E C 1.928 178.448 176.600 -0.134 0.000 0.979 15 E CA 0.870 57.232 56.400 -0.063 0.000 0.814 15 E CB -0.240 29.451 29.700 -0.014 0.000 0.762 15 E HN 0.370 nan 8.360 nan 0.000 0.460 16 A N 1.412 124.054 122.820 -0.297 0.000 1.908 16 A HA -0.178 4.142 4.320 0.001 0.000 0.218 16 A C 2.321 179.713 177.584 -0.320 0.000 1.181 16 A CA 1.216 52.822 52.037 -0.718 0.000 0.627 16 A CB -0.701 17.263 19.000 -1.726 0.000 0.818 16 A HN 0.193 nan 8.150 nan 0.000 0.445 17 I N -0.408 120.043 120.570 -0.199 0.000 2.163 17 I HA -0.285 3.886 4.170 0.001 0.000 0.243 17 I C 2.342 178.424 176.117 -0.058 0.000 1.085 17 I CA 1.421 62.673 61.300 -0.080 0.000 1.347 17 I CB -0.348 37.616 38.000 -0.061 0.000 1.044 17 I HN 0.214 nan 8.210 nan 0.000 0.408 18 K N 0.741 121.101 120.400 -0.067 0.000 2.044 18 K HA -0.144 4.176 4.320 0.001 0.000 0.210 18 K C 2.139 178.699 176.600 -0.067 0.000 1.049 18 K CA 1.219 57.473 56.287 -0.056 0.000 0.927 18 K CB -1.089 31.382 32.500 -0.050 0.000 0.713 18 K HN 0.224 nan 8.250 nan 0.000 0.443 19 V N 2.176 122.043 119.914 -0.080 0.000 2.255 19 V HA -0.290 3.830 4.120 0.001 0.000 0.247 19 V C 2.612 178.630 176.094 -0.127 0.000 1.051 19 V CA 1.850 64.074 62.300 -0.127 0.000 1.018 19 V CB -0.608 31.114 31.823 -0.169 0.000 0.641 19 V HN 0.391 nan 8.190 nan 0.000 0.445 20 Q N -0.112 119.657 119.800 -0.053 0.000 2.112 20 Q HA -0.248 4.093 4.340 0.001 0.000 0.206 20 Q C 2.140 178.084 176.000 -0.093 0.000 0.987 20 Q CA 1.741 57.499 55.803 -0.075 0.000 0.858 20 Q CB -0.359 28.398 28.738 0.031 0.000 0.905 20 Q HN 0.632 nan 8.270 nan 0.000 0.420 21 N N 0.308 118.971 118.700 -0.062 0.000 2.453 21 N HA -0.146 4.595 4.740 0.001 0.000 0.183 21 N C 1.407 176.878 175.510 -0.064 0.000 1.041 21 N CA 0.851 53.869 53.050 -0.054 0.000 0.900 21 N CB 0.083 38.547 38.487 -0.038 0.000 0.961 21 N HN 0.392 nan 8.380 nan 0.000 0.443 22 E N 0.515 120.665 120.200 -0.082 0.000 2.102 22 E HA 0.071 4.422 4.350 0.001 0.000 0.190 22 E C 1.946 178.488 176.600 -0.097 0.000 0.971 22 E CA 0.044 56.397 56.400 -0.079 0.000 0.821 22 E CB 0.190 29.843 29.700 -0.079 0.000 0.777 22 E HN 0.187 nan 8.360 nan 0.000 0.460 23 L N 1.426 122.563 121.223 -0.143 0.000 2.141 23 L HA -0.141 4.199 4.340 0.001 0.000 0.209 23 L C 2.702 179.480 176.870 -0.154 0.000 1.094 23 L CA 1.263 56.000 54.840 -0.172 0.000 0.763 23 L CB -0.499 41.386 42.059 -0.291 0.000 0.908 23 L HN 0.180 nan 8.230 nan 0.000 0.437 24 R N 0.660 121.079 120.500 -0.135 0.000 2.159 24 R HA -0.179 4.162 4.340 0.001 0.000 0.237 24 R C 1.771 178.036 176.300 -0.058 0.000 1.131 24 R CA 1.195 57.236 56.100 -0.099 0.000 0.982 24 R CB -0.486 29.767 30.300 -0.078 0.000 0.868 24 R HN 0.322 nan 8.270 nan 0.000 0.453 25 K N 0.955 121.324 120.400 -0.052 0.000 2.365 25 K HA -0.010 4.311 4.320 0.001 0.000 0.199 25 K C 1.369 177.957 176.600 -0.020 0.000 1.045 25 K CA 1.016 57.286 56.287 -0.028 0.000 0.962 25 K CB 0.152 32.636 32.500 -0.027 0.000 0.759 25 K HN 0.288 nan 8.250 nan 0.000 0.469 26 K N 0.356 120.730 120.400 -0.042 0.000 2.393 26 K HA 0.128 4.448 4.320 0.001 0.000 0.193 26 K C 0.423 177.021 176.600 -0.003 0.000 1.026 26 K CA -0.005 56.263 56.287 -0.032 0.000 1.064 26 K CB 0.423 32.879 32.500 -0.073 0.000 0.833 26 K HN -0.014 nan 8.250 nan 0.000 0.521 27 I N 2.103 122.673 120.570 0.000 0.000 2.692 27 I HA -0.004 4.166 4.170 0.001 0.000 0.284 27 I C 0.053 176.302 176.117 0.220 0.000 1.159 27 I CA 0.154 61.529 61.300 0.124 0.000 1.423 27 I CB 0.618 38.664 38.000 0.077 0.000 1.380 27 I HN -0.120 nan 8.210 nan 0.000 0.580 28 K N 6.317 126.924 120.400 0.344 0.000 2.483 28 K HA 0.489 4.810 4.320 0.001 0.000 0.256 28 K C -0.830 175.780 176.600 0.017 0.000 0.961 28 K CA -0.264 56.084 56.287 0.102 0.000 0.873 28 K CB 1.194 33.708 32.500 0.023 0.000 1.107 28 K HN 0.380 nan 8.250 nan 0.000 0.432 29 L N 3.909 125.150 121.223 0.029 0.000 2.268 29 L HA 0.446 4.786 4.340 0.001 0.000 0.289 29 L C -0.007 176.864 176.870 0.001 0.000 1.064 29 L CA -0.417 54.433 54.840 0.017 0.000 0.824 29 L CB 0.520 42.594 42.059 0.027 0.000 1.202 29 L HN 0.695 nan 8.230 nan 0.000 0.433 30 T N 0.916 115.465 114.554 -0.008 0.000 2.903 30 T HA 0.548 4.899 4.350 0.001 0.000 0.299 30 T C -2.854 171.853 174.700 0.012 0.000 1.093 30 T CA -2.385 59.711 62.100 -0.007 0.000 1.002 30 T CB 2.154 71.005 68.868 -0.027 0.000 1.127 30 T HN 0.053 nan 8.240 nan 0.000 0.488 31 P HA 0.135 nan 4.420 nan 0.000 0.267 31 P C -1.430 175.894 177.300 0.040 0.000 1.200 31 P CA -0.122 62.991 63.100 0.021 0.000 0.772 31 P CB 0.087 31.785 31.700 -0.004 0.000 0.855 32 Y N 2.169 122.448 120.300 -0.035 0.000 2.712 32 Y HA 0.199 4.750 4.550 0.001 0.000 0.328 32 Y C -0.166 175.714 175.900 -0.033 0.000 0.995 32 Y CA -0.674 57.408 58.100 -0.030 0.000 1.283 32 Y CB 0.524 38.966 38.460 -0.030 0.000 1.092 32 Y HN 0.248 nan 8.280 nan 0.000 0.519 33 E N 3.875 123.953 120.200 -0.204 0.000 2.259 33 E HA 0.568 4.919 4.350 0.001 0.000 0.281 33 E C 0.372 176.875 176.600 -0.161 0.000 1.027 33 E CA 0.289 56.620 56.400 -0.115 0.000 0.838 33 E CB 1.344 30.983 29.700 -0.103 0.000 1.066 33 E HN 0.930 nan 8.360 nan 0.000 0.401 34 G N 2.360 111.149 108.800 -0.017 0.000 2.555 34 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 34 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 34 G C -0.961 174.024 174.900 0.141 0.000 1.275 34 G CA -0.951 44.159 45.100 0.016 0.000 0.871 34 G HN 0.404 nan 8.290 nan 0.000 0.603 35 E N 1.559 121.836 120.200 0.129 0.000 2.152 35 E HA 0.560 4.910 4.350 0.001 0.000 0.285 35 E C -1.237 175.490 176.600 0.213 0.000 1.043 35 E CA -1.133 55.379 56.400 0.186 0.000 0.839 35 E CB 0.904 30.711 29.700 0.180 0.000 1.069 35 E HN 0.499 nan 8.360 nan 0.000 0.399 36 P HA 0.150 nan 4.420 nan 0.000 0.279 36 P C -0.217 177.170 177.300 0.146 0.000 1.252 36 P CA -0.180 63.043 63.100 0.206 0.000 0.811 36 P CB 1.733 33.506 31.700 0.120 0.000 1.035 37 E N 0.322 120.528 120.200 0.011 0.000 2.288 37 E HA 0.024 4.375 4.350 0.001 0.000 0.200 37 E C -0.359 176.153 176.600 -0.147 0.000 0.880 37 E CA 0.054 56.367 56.400 -0.145 0.000 0.971 37 E CB 0.215 29.655 29.700 -0.435 0.000 0.954 37 E HN 0.382 nan 8.360 nan 0.000 0.489 38 Y N 1.074 121.398 120.300 0.040 0.000 2.369 38 Y HA 0.421 4.972 4.550 0.001 0.000 0.337 38 Y C -0.608 175.269 175.900 -0.038 0.000 0.961 38 Y CA -1.102 56.997 58.100 -0.002 0.000 1.186 38 Y CB 1.655 40.122 38.460 0.011 0.000 1.139 38 Y HN -0.185 nan 8.280 nan 0.000 0.494 39 V N 3.249 123.185 119.914 0.035 0.000 2.495 39 V HA 0.857 4.978 4.120 0.001 0.000 0.298 39 V C 0.042 176.082 176.094 -0.089 0.000 1.031 39 V CA -1.046 61.174 62.300 -0.133 0.000 0.871 39 V CB 1.395 32.905 31.823 -0.521 0.000 0.988 39 V HN 0.843 nan 8.190 nan 0.000 0.432 40 A N 3.143 125.930 122.820 -0.056 0.000 2.320 40 A HA 0.969 5.289 4.320 0.001 0.000 0.334 40 A C 0.186 177.707 177.584 -0.105 0.000 1.147 40 A CA -0.204 51.813 52.037 -0.033 0.000 0.820 40 A CB 1.631 20.674 19.000 0.070 0.000 1.218 40 A HN 1.181 nan 8.150 nan 0.000 0.482 41 G N -0.357 108.390 108.800 -0.088 0.000 2.617 41 G HA2 0.573 4.534 3.960 0.001 0.000 0.306 41 G HA3 0.573 4.534 3.960 0.001 0.000 0.306 41 G C -1.377 173.446 174.900 -0.127 0.000 1.360 41 G CA -0.363 44.662 45.100 -0.125 0.000 0.983 41 G HN 0.875 nan 8.290 nan 0.000 0.496 42 V N 1.574 121.341 119.914 -0.246 0.000 2.680 42 V HA 0.783 4.904 4.120 0.001 0.000 0.309 42 V C -0.759 175.300 176.094 -0.059 0.000 1.052 42 V CA -0.582 61.608 62.300 -0.182 0.000 0.908 42 V CB 2.093 33.614 31.823 -0.502 0.000 1.001 42 V HN 0.844 nan 8.190 nan 0.000 0.431 43 D N 2.000 122.413 120.400 0.022 0.000 2.671 43 D HA 0.722 5.363 4.640 0.001 0.000 0.273 43 D C -1.953 174.362 176.300 0.024 0.000 1.264 43 D CA -0.315 53.716 54.000 0.051 0.000 0.788 43 D CB 2.012 42.871 40.800 0.098 0.000 1.324 43 D HN 0.307 nan 8.370 nan 0.000 0.424 44 L N 0.842 122.062 121.223 -0.005 0.000 2.445 44 L HA 0.669 5.010 4.340 0.001 0.000 0.262 44 L C -0.245 176.491 176.870 -0.224 0.000 0.974 44 L CA -0.516 54.214 54.840 -0.184 0.000 0.822 44 L CB 2.004 43.863 42.059 -0.333 0.000 1.339 44 L HN 0.536 nan 8.230 nan 0.000 0.409 45 S N 0.191 115.684 115.700 -0.345 0.000 2.677 45 S HA 0.836 5.307 4.470 0.001 0.000 0.304 45 S C -0.998 173.333 174.600 -0.447 0.000 1.108 45 S CA -0.586 57.515 58.200 -0.165 0.000 0.944 45 S CB 1.588 64.752 63.200 -0.060 0.000 1.127 45 S HN 0.221 nan 8.310 nan 0.000 0.511 46 F N 0.676 120.636 119.950 0.017 0.000 2.691 46 F HA 0.443 4.971 4.527 0.001 0.000 0.371 46 F C -2.236 173.570 175.800 0.011 0.000 1.159 46 F CA -1.915 56.094 58.000 0.015 0.000 1.174 46 F CB 1.484 40.494 39.000 0.017 0.000 1.419 46 F HN 0.380 nan 8.300 nan 0.000 0.514 47 P HA -0.041 nan 4.420 nan 0.000 0.220 47 P C 0.666 178.017 177.300 0.085 0.000 1.144 47 P CA 1.005 64.147 63.100 0.070 0.000 0.800 47 P CB 0.414 32.131 31.700 0.029 0.000 0.772 48 G N -2.053 106.819 108.800 0.120 0.000 2.708 48 G HA2 0.281 4.241 3.960 0.001 0.000 0.289 48 G HA3 0.281 4.241 3.960 0.001 0.000 0.289 48 G C -0.013 174.966 174.900 0.131 0.000 1.416 48 G CA -0.445 44.714 45.100 0.099 0.000 0.829 48 G HN -0.225 nan 8.290 nan 0.000 0.480 49 K N -0.538 119.912 120.400 0.083 0.000 2.062 49 K HA 0.017 4.338 4.320 0.001 0.000 0.205 49 K C 1.375 178.035 176.600 0.101 0.000 1.051 49 K CA 1.372 57.697 56.287 0.063 0.000 0.941 49 K CB 0.003 32.517 32.500 0.023 0.000 0.719 49 K HN 0.534 nan 8.250 nan 0.000 0.440 50 E N 0.436 120.694 120.200 0.097 0.000 2.419 50 E HA 0.016 4.367 4.350 0.001 0.000 0.190 50 E C -0.742 175.932 176.600 0.124 0.000 1.040 50 E CA -0.055 56.409 56.400 0.106 0.000 0.900 50 E CB 0.668 30.411 29.700 0.072 0.000 1.054 50 E HN 0.215 nan 8.360 nan 0.000 0.462 51 E N 0.588 120.880 120.200 0.154 0.000 2.216 51 E HA 0.398 4.749 4.350 0.001 0.000 0.260 51 E C -0.713 175.958 176.600 0.118 0.000 0.880 51 E CA -0.557 55.911 56.400 0.114 0.000 0.765 51 E CB 1.268 31.011 29.700 0.071 0.000 1.174 51 E HN 0.160 nan 8.360 nan 0.000 0.417 52 G N 2.558 111.366 108.800 0.014 0.000 2.471 52 G HA2 0.572 4.533 3.960 0.001 0.000 0.332 52 G HA3 0.572 4.533 3.960 0.001 0.000 0.332 52 G C -1.405 173.368 174.900 -0.211 0.000 1.176 52 G CA -0.579 44.377 45.100 -0.240 0.000 0.949 52 G HN 0.368 nan 8.290 nan 0.000 0.488 53 L N 1.048 122.087 121.223 -0.307 0.000 2.471 53 L HA 0.770 5.110 4.340 0.001 0.000 0.263 53 L C -0.017 176.747 176.870 -0.178 0.000 0.985 53 L CA -1.285 53.448 54.840 -0.179 0.000 0.868 53 L CB 0.805 42.788 42.059 -0.127 0.000 1.203 53 L HN 0.757 nan 8.230 nan 0.000 0.429 54 A N 4.399 127.150 122.820 -0.115 0.000 2.306 54 A HA 0.852 5.172 4.320 0.001 0.000 0.314 54 A C -0.914 176.663 177.584 -0.010 0.000 1.164 54 A CA -0.435 51.571 52.037 -0.052 0.000 0.822 54 A CB 1.256 20.254 19.000 -0.003 0.000 1.130 54 A HN 0.608 nan 8.150 nan 0.000 0.496 55 V N 3.126 123.056 119.914 0.027 0.000 2.709 55 V HA 0.475 4.595 4.120 0.001 0.000 0.308 55 V C -0.669 175.470 176.094 0.075 0.000 1.062 55 V CA -0.255 62.066 62.300 0.035 0.000 0.901 55 V CB 1.858 33.709 31.823 0.046 0.000 1.003 55 V HN 0.778 nan 8.190 nan 0.000 0.425 56 I N 4.229 124.836 120.570 0.062 0.000 2.466 56 I HA 0.567 4.737 4.170 0.001 0.000 0.289 56 I C -0.969 175.166 176.117 0.031 0.000 1.026 56 I CA -0.867 60.484 61.300 0.085 0.000 1.078 56 I CB 2.202 40.294 38.000 0.154 0.000 1.249 56 I HN 0.237 nan 8.210 nan 0.000 0.429 57 V N 6.865 126.805 119.914 0.044 0.000 2.448 57 V HA 0.401 4.522 4.120 0.001 0.000 0.295 57 V C -0.132 175.972 176.094 0.016 0.000 1.025 57 V CA -0.718 61.608 62.300 0.043 0.000 0.859 57 V CB 2.183 34.089 31.823 0.139 0.000 0.988 57 V HN 0.386 nan 8.190 nan 0.000 0.431 58 V N 6.566 126.474 119.914 -0.010 0.000 2.394 58 V HA 0.505 4.625 4.120 0.001 0.000 0.282 58 V C -0.056 176.045 176.094 0.012 0.000 1.031 58 V CA -0.377 61.911 62.300 -0.020 0.000 0.881 58 V CB 1.448 33.219 31.823 -0.087 0.000 0.982 58 V HN 0.612 nan 8.190 nan 0.000 0.451 59 L N 3.015 124.254 121.223 0.027 0.000 2.322 59 L HA 0.652 4.993 4.340 0.001 0.000 0.269 59 L C 0.019 176.934 176.870 0.076 0.000 1.012 59 L CA -0.731 54.139 54.840 0.050 0.000 0.815 59 L CB 2.013 44.102 42.059 0.050 0.000 1.295 59 L HN 0.490 nan 8.230 nan 0.000 0.438 60 E N 1.437 121.675 120.200 0.065 0.000 2.146 60 E HA 0.189 4.540 4.350 0.001 0.000 0.282 60 E C -1.801 174.747 176.600 -0.087 0.000 0.989 60 E CA -0.347 56.088 56.400 0.059 0.000 0.799 60 E CB 1.343 31.080 29.700 0.062 0.000 1.088 60 E HN 0.351 nan 8.360 nan 0.000 0.397 61 Y N 5.748 125.910 120.300 -0.230 0.000 2.420 61 Y HA 0.388 4.939 4.550 0.001 0.000 0.334 61 Y C -1.717 174.052 175.900 -0.218 0.000 1.094 61 Y CA -2.188 55.702 58.100 -0.350 0.000 1.126 61 Y CB 1.871 40.149 38.460 -0.303 0.000 1.217 61 Y HN 0.334 nan 8.280 nan 0.000 0.462 62 P HA 0.038 nan 4.420 nan 0.000 0.253 62 P C 0.118 176.921 177.300 -0.827 0.000 1.459 62 P CA 0.439 62.514 63.100 -1.708 0.000 0.908 62 P CB 0.077 30.907 31.700 -1.449 0.000 1.470 63 S N -1.391 114.021 115.700 -0.480 0.000 2.501 63 S HA 0.016 4.486 4.470 0.001 0.000 0.220 63 S C 0.851 175.462 174.600 0.017 0.000 0.997 63 S CA -0.171 57.928 58.200 -0.168 0.000 0.919 63 S CB -1.095 62.051 63.200 -0.088 0.000 0.778 63 S HN 0.020 nan 8.310 nan 0.000 0.523 64 F N 0.100 120.044 119.950 -0.011 0.000 3.006 64 F HA -0.146 4.382 4.527 0.001 0.000 0.289 64 F C 0.508 176.319 175.800 0.020 0.000 0.772 64 F CA 0.401 58.415 58.000 0.024 0.000 1.162 64 F CB -2.037 36.981 39.000 0.031 0.000 1.382 64 F HN 0.175 nan 8.300 nan 0.000 0.406 65 K N 1.230 121.699 120.400 0.115 0.000 2.350 65 K HA 0.459 4.779 4.320 0.001 0.000 0.279 65 K C 0.235 176.888 176.600 0.088 0.000 1.027 65 K CA -0.053 56.288 56.287 0.090 0.000 0.969 65 K CB 0.379 32.910 32.500 0.052 0.000 0.954 65 K HN 0.259 nan 8.250 nan 0.000 0.474 66 I N 6.731 127.354 120.570 0.088 0.000 2.533 66 I HA -0.056 4.115 4.170 0.001 0.000 0.284 66 I C 0.850 176.992 176.117 0.041 0.000 1.109 66 I CA 0.167 61.515 61.300 0.080 0.000 1.412 66 I CB 0.493 38.558 38.000 0.108 0.000 1.396 66 I HN 0.631 nan 8.210 nan 0.000 0.543 67 L N 5.139 126.373 121.223 0.018 0.000 2.388 67 L HA 0.300 4.641 4.340 0.001 0.000 0.209 67 L C 0.703 177.535 176.870 -0.064 0.000 1.061 67 L CA 0.399 55.227 54.840 -0.019 0.000 0.834 67 L CB 0.238 42.282 42.059 -0.026 0.000 1.029 67 L HN 0.623 nan 8.230 nan 0.000 0.473 68 E N -0.451 119.704 120.200 -0.075 0.000 2.412 68 E HA 0.528 4.878 4.350 0.001 0.000 0.279 68 E C -1.769 174.766 176.600 -0.108 0.000 0.984 68 E CA -0.534 55.802 56.400 -0.107 0.000 0.788 68 E CB 2.974 32.586 29.700 -0.147 0.000 1.277 68 E HN -0.244 nan 8.360 nan 0.000 0.455 69 V N 2.985 122.813 119.914 -0.143 0.000 2.624 69 V HA 0.364 4.485 4.120 0.001 0.000 0.294 69 V C -0.528 175.464 176.094 -0.169 0.000 1.077 69 V CA -0.709 61.483 62.300 -0.181 0.000 0.905 69 V CB 1.326 32.944 31.823 -0.341 0.000 1.025 69 V HN 0.582 nan 8.190 nan 0.000 0.440 70 V N 2.118 121.956 119.914 -0.128 0.000 2.960 70 V HA 1.099 5.219 4.120 0.001 0.000 0.315 70 V C -0.170 175.874 176.094 -0.082 0.000 1.087 70 V CA -0.525 61.709 62.300 -0.110 0.000 0.982 70 V CB 2.191 33.950 31.823 -0.107 0.000 1.039 70 V HN 1.062 nan 8.190 nan 0.000 0.437 71 S N 0.775 116.431 115.700 -0.075 0.000 2.570 71 S HA 0.825 5.295 4.470 0.001 0.000 0.270 71 S C -1.120 173.449 174.600 -0.051 0.000 1.149 71 S CA -0.623 57.543 58.200 -0.056 0.000 0.837 71 S CB 2.054 65.214 63.200 -0.065 0.000 1.124 71 S HN 1.307 nan 8.310 nan 0.000 0.465 72 E N 0.211 120.383 120.200 -0.047 0.000 2.278 72 E HA 0.525 4.875 4.350 0.001 0.000 0.272 72 E C -1.276 175.292 176.600 -0.054 0.000 0.890 72 E CA -0.379 55.993 56.400 -0.047 0.000 0.770 72 E CB 1.794 31.466 29.700 -0.047 0.000 1.212 72 E HN 0.652 nan 8.360 nan 0.000 0.415 73 R N 2.777 123.249 120.500 -0.046 0.000 2.338 73 R HA 0.815 5.156 4.340 0.001 0.000 0.317 73 R C -0.548 175.732 176.300 -0.033 0.000 0.968 73 R CA -0.257 55.815 56.100 -0.046 0.000 0.849 73 R CB 1.235 31.514 30.300 -0.036 0.000 1.128 73 R HN 0.628 nan 8.270 nan 0.000 0.448 74 G N 1.875 110.655 108.800 -0.033 0.000 2.600 74 G HA2 0.115 4.076 3.960 0.001 0.000 0.293 74 G HA3 0.115 4.076 3.960 0.001 0.000 0.293 74 G C -1.595 173.309 174.900 0.007 0.000 1.408 74 G CA -0.726 44.366 45.100 -0.013 0.000 0.782 74 G HN 0.576 nan 8.290 nan 0.000 0.482 75 E N -0.371 119.844 120.200 0.025 0.000 2.373 75 E HA 0.329 4.679 4.350 0.001 0.000 0.267 75 E C -0.491 176.149 176.600 0.067 0.000 1.032 75 E CA -0.382 56.049 56.400 0.050 0.000 0.889 75 E CB 0.568 30.299 29.700 0.051 0.000 0.984 75 E HN 0.159 nan 8.360 nan 0.000 0.425 76 I N 5.173 125.808 120.570 0.108 0.000 2.382 76 I HA 0.046 4.217 4.170 0.001 0.000 0.286 76 I C 1.234 177.440 176.117 0.148 0.000 1.002 76 I CA -0.250 61.140 61.300 0.150 0.000 1.135 76 I CB 0.862 39.016 38.000 0.256 0.000 1.288 76 I HN 0.764 nan 8.210 nan 0.000 0.448 77 T N 3.246 117.896 114.554 0.159 0.000 2.904 77 T HA 0.110 4.461 4.350 0.001 0.000 0.243 77 T C 0.784 175.591 174.700 0.178 0.000 1.024 77 T CA 0.260 62.451 62.100 0.153 0.000 1.158 77 T CB -0.337 68.627 68.868 0.160 0.000 0.867 77 T HN 0.155 nan 8.240 nan 0.000 0.429 78 F N 5.409 125.420 119.950 0.101 0.000 2.607 78 F HA 0.304 4.833 4.527 0.002 0.000 0.374 78 F C -1.692 174.164 175.800 0.094 0.000 1.104 78 F CA -1.822 56.244 58.000 0.109 0.000 1.296 78 F CB 0.596 39.693 39.000 0.161 0.000 1.085 78 F HN 0.147 nan 8.300 nan 0.000 0.584 79 P HA 0.043 nan 4.420 nan 0.000 0.279 79 P C -1.604 175.807 177.300 0.184 0.000 1.276 79 P CA -0.296 62.807 63.100 0.006 0.000 0.801 79 P CB 0.607 32.219 31.700 -0.147 0.000 1.127 80 Y N 0.901 121.226 120.300 0.042 0.000 2.365 80 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 80 Y C -0.406 175.534 175.900 0.068 0.000 1.016 80 Y CA -0.262 57.881 58.100 0.072 0.000 1.196 80 Y CB -0.063 38.390 38.460 -0.012 0.000 1.167 80 Y HN 0.109 nan 8.280 nan 0.000 0.509 81 I N 9.205 129.369 120.570 -0.677 0.000 2.534 81 I HA 0.296 4.466 4.170 0.001 0.000 0.286 81 I C -2.524 173.198 176.117 -0.658 0.000 1.094 81 I CA -2.266 58.709 61.300 -0.541 0.000 1.055 81 I CB 2.085 39.996 38.000 -0.149 0.000 1.225 81 I HN 0.512 nan 8.210 nan 0.000 0.435 82 P HA 0.022 nan 4.420 nan 0.000 0.260 82 P C 0.912 178.109 177.300 -0.171 0.000 1.172 82 P CA 1.087 64.001 63.100 -0.311 0.000 0.760 82 P CB 0.467 32.090 31.700 -0.129 0.000 0.773 83 G N 2.563 111.316 108.800 -0.078 0.000 2.194 83 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 83 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 83 G C 0.326 175.355 174.900 0.214 0.000 0.987 83 G CA -0.079 44.994 45.100 -0.045 0.000 0.635 83 G HN 0.513 nan 8.290 nan 0.000 0.520 84 L N 0.299 121.598 121.223 0.128 0.000 3.366 84 L HA 0.396 4.737 4.340 0.001 0.000 0.304 84 L C 1.894 178.880 176.870 0.193 0.000 1.292 84 L CA -0.341 54.627 54.840 0.213 0.000 1.012 84 L CB 0.591 42.760 42.059 0.184 0.000 1.414 84 L HN 0.156 nan 8.230 nan 0.000 0.603 85 L N 1.260 122.583 121.223 0.167 0.000 2.079 85 L HA -0.153 4.188 4.340 0.001 0.000 0.210 85 L C 2.573 179.465 176.870 0.037 0.000 1.081 85 L CA 2.327 57.274 54.840 0.177 0.000 0.752 85 L CB -0.320 41.866 42.059 0.212 0.000 0.896 85 L HN 0.332 nan 8.230 nan 0.000 0.433 86 A N -0.816 121.980 122.820 -0.040 0.000 1.917 86 A HA -0.245 4.076 4.320 0.001 0.000 0.219 86 A C 2.031 179.306 177.584 -0.515 0.000 1.182 86 A CA 2.099 53.939 52.037 -0.328 0.000 0.633 86 A CB -1.180 17.581 19.000 -0.398 0.000 0.819 86 A HN 0.484 nan 8.150 nan 0.000 0.448 87 F N -0.787 118.946 119.950 -0.363 0.000 2.604 87 F HA 0.037 4.564 4.527 0.001 0.000 0.298 87 F C 2.311 177.777 175.800 -0.557 0.000 1.131 87 F CA 1.316 58.966 58.000 -0.583 0.000 1.457 87 F CB -0.107 38.165 39.000 -1.214 0.000 1.095 87 F HN 0.248 nan 8.300 nan 0.000 0.574 88 R N 0.464 120.891 120.500 -0.122 0.000 2.084 88 R HA 0.045 4.385 4.340 0.001 0.000 0.209 88 R C 1.650 177.959 176.300 0.016 0.000 1.173 88 R CA 0.851 57.023 56.100 0.121 0.000 1.053 88 R CB -0.028 30.461 30.300 0.315 0.000 0.948 88 R HN 0.185 nan 8.270 nan 0.000 0.460 89 E N -0.459 119.719 120.200 -0.035 0.000 2.400 89 E HA 0.072 4.423 4.350 0.001 0.000 0.195 89 E C 1.616 178.077 176.600 -0.233 0.000 1.012 89 E CA 0.409 56.776 56.400 -0.055 0.000 0.875 89 E CB 0.478 30.203 29.700 0.043 0.000 0.859 89 E HN 0.517 nan 8.360 nan 0.000 0.498 90 G N 3.031 111.528 108.800 -0.505 0.000 2.511 90 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 90 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 90 G C -0.791 173.631 174.900 -0.798 0.000 1.218 90 G CA 0.700 45.336 45.100 -0.773 0.000 0.788 90 G HN 0.190 nan 8.290 nan 0.000 0.560 91 P HA -0.128 nan 4.420 nan 0.000 0.216 91 P C 1.986 179.050 177.300 -0.393 0.000 1.157 91 P CA 0.813 63.401 63.100 -0.854 0.000 0.880 91 P CB -0.106 31.149 31.700 -0.741 0.000 0.791 92 L N -1.862 119.201 121.223 -0.266 0.000 2.156 92 L HA -0.046 4.295 4.340 0.001 0.000 0.208 92 L C 2.149 178.954 176.870 -0.109 0.000 1.095 92 L CA 1.415 56.168 54.840 -0.145 0.000 0.770 92 L CB -1.290 40.705 42.059 -0.105 0.000 0.914 92 L HN -0.112 nan 8.230 nan 0.000 0.439 93 F N -0.343 119.491 119.950 -0.192 0.000 2.146 93 F HA -0.175 4.352 4.527 0.001 0.000 0.298 93 F C 1.893 177.656 175.800 -0.062 0.000 1.096 93 F CA 1.672 59.611 58.000 -0.102 0.000 1.275 93 F CB -0.595 38.349 39.000 -0.092 0.000 1.008 93 F HN 0.024 nan 8.300 nan 0.000 0.480 94 L N 0.478 121.218 121.223 -0.805 0.000 2.131 94 L HA -0.189 4.151 4.340 0.001 0.000 0.210 94 L C 2.491 179.173 176.870 -0.313 0.000 1.092 94 L CA 1.246 55.590 54.840 -0.827 0.000 0.759 94 L CB -0.695 40.921 42.059 -0.738 0.000 0.903 94 L HN 0.110 nan 8.230 nan 0.000 0.435 95 K N 0.016 120.302 120.400 -0.189 0.000 2.155 95 K HA -0.047 4.274 4.320 0.001 0.000 0.203 95 K C 2.170 178.739 176.600 -0.051 0.000 1.052 95 K CA 1.258 57.515 56.287 -0.050 0.000 0.948 95 K CB -0.098 32.375 32.500 -0.045 0.000 0.728 95 K HN 0.270 nan 8.250 nan 0.000 0.448 96 A N 1.151 123.913 122.820 -0.097 0.000 1.970 96 A HA -0.136 4.185 4.320 0.001 0.000 0.216 96 A C 1.840 179.391 177.584 -0.054 0.000 1.170 96 A CA 0.488 52.488 52.037 -0.060 0.000 0.645 96 A CB -0.695 18.292 19.000 -0.022 0.000 0.816 96 A HN 0.538 nan 8.150 nan 0.000 0.447 97 W N 1.201 122.295 121.300 -0.344 0.000 2.402 97 W HA -0.118 4.543 4.660 0.001 0.000 0.286 97 W C 1.349 177.809 176.519 -0.099 0.000 1.221 97 W CA 1.659 58.828 57.345 -0.294 0.000 1.257 97 W CB -0.118 28.970 29.460 -0.619 0.000 1.120 97 W HN 0.528 nan 8.180 nan 0.000 0.551 98 E N 0.168 120.427 120.200 0.097 0.000 2.333 98 E HA -0.194 4.157 4.350 0.001 0.000 0.198 98 E C 1.842 178.411 176.600 -0.052 0.000 1.007 98 E CA 1.063 57.516 56.400 0.089 0.000 0.845 98 E CB -0.021 29.768 29.700 0.148 0.000 0.766 98 E HN 0.290 nan 8.360 nan 0.000 0.507 99 K N 0.062 120.405 120.400 -0.094 0.000 2.356 99 K HA 0.055 4.376 4.320 0.001 0.000 0.195 99 K C 0.222 176.715 176.600 -0.178 0.000 1.037 99 K CA -0.254 55.965 56.287 -0.113 0.000 1.014 99 K CB 0.322 32.769 32.500 -0.089 0.000 0.815 99 K HN -0.009 nan 8.250 nan 0.000 0.507 100 L N 1.918 122.970 121.223 -0.284 0.000 2.462 100 L HA 0.003 4.344 4.340 0.001 0.000 0.272 100 L C 1.320 177.987 176.870 -0.338 0.000 1.166 100 L CA 0.567 55.185 54.840 -0.371 0.000 0.880 100 L CB 0.533 42.203 42.059 -0.647 0.000 1.142 100 L HN -0.011 nan 8.230 nan 0.000 0.473 101 R N 1.645 121.987 120.500 -0.263 0.000 2.105 101 R HA 0.060 4.400 4.340 0.001 0.000 0.214 101 R C 0.208 176.368 176.300 -0.234 0.000 1.091 101 R CA 0.853 56.824 56.100 -0.215 0.000 1.007 101 R CB 0.232 30.432 30.300 -0.166 0.000 0.912 101 R HN 0.804 nan 8.270 nan 0.000 0.450 102 T N -0.510 113.875 114.554 -0.282 0.000 2.806 102 T HA 0.204 4.554 4.350 0.001 0.000 0.290 102 T C -0.374 174.150 174.700 -0.294 0.000 0.966 102 T CA -0.720 61.185 62.100 -0.325 0.000 1.060 102 T CB 1.472 70.049 68.868 -0.485 0.000 0.927 102 T HN 0.023 nan 8.240 nan 0.000 0.485 103 K N 4.764 125.058 120.400 -0.176 0.000 2.316 103 K HA 0.332 4.653 4.320 0.001 0.000 0.289 103 K C -2.418 174.229 176.600 0.078 0.000 1.070 103 K CA -1.855 54.406 56.287 -0.044 0.000 0.928 103 K CB 0.209 32.742 32.500 0.054 0.000 1.039 103 K HN 0.434 nan 8.250 nan 0.000 0.480 104 P HA 0.075 nan 4.420 nan 0.000 0.274 104 P C -0.381 177.079 177.300 0.267 0.000 1.231 104 P CA -0.344 62.888 63.100 0.220 0.000 0.790 104 P CB 0.765 32.605 31.700 0.234 0.000 0.951 105 D N -0.194 120.356 120.400 0.250 0.000 2.213 105 D HA 0.034 4.675 4.640 0.001 0.000 0.205 105 D C 0.308 176.730 176.300 0.203 0.000 0.961 105 D CA 1.078 55.227 54.000 0.249 0.000 0.853 105 D CB 0.427 41.370 40.800 0.238 0.000 0.967 105 D HN 0.111 nan 8.370 nan 0.000 0.496 106 V N 0.417 120.395 119.914 0.107 0.000 2.969 106 V HA 0.362 4.483 4.120 0.001 0.000 0.304 106 V C -1.661 174.462 176.094 0.048 0.000 1.192 106 V CA -0.690 61.629 62.300 0.032 0.000 0.962 106 V CB 2.471 34.205 31.823 -0.147 0.000 1.045 106 V HN -0.243 nan 8.190 nan 0.000 0.428 107 V N 6.422 126.371 119.914 0.058 0.000 2.448 107 V HA 0.581 4.702 4.120 0.001 0.000 0.295 107 V C -0.274 175.743 176.094 -0.128 0.000 1.025 107 V CA -0.595 61.674 62.300 -0.052 0.000 0.859 107 V CB 1.794 33.583 31.823 -0.056 0.000 0.988 107 V HN 0.708 nan 8.190 nan 0.000 0.431 108 V N 5.435 125.211 119.914 -0.230 0.000 2.394 108 V HA 0.529 4.650 4.120 0.001 0.000 0.282 108 V C -0.535 175.351 176.094 -0.346 0.000 1.031 108 V CA -0.375 61.842 62.300 -0.138 0.000 0.881 108 V CB 1.260 33.068 31.823 -0.026 0.000 0.982 108 V HN 0.644 nan 8.190 nan 0.000 0.451 109 F N 1.745 121.649 119.950 -0.076 0.000 2.458 109 F HA 0.409 4.936 4.527 0.001 0.000 0.330 109 F C 0.504 176.268 175.800 -0.060 0.000 1.082 109 F CA -0.897 57.032 58.000 -0.120 0.000 0.995 109 F CB 1.333 40.216 39.000 -0.196 0.000 1.170 109 F HN 0.431 nan 8.300 nan 0.000 0.478 110 D N 1.661 122.135 120.400 0.123 0.000 2.517 110 D HA 0.479 5.120 4.640 0.001 0.000 0.220 110 D C 0.007 176.363 176.300 0.093 0.000 1.158 110 D CA 0.484 54.531 54.000 0.079 0.000 0.992 110 D CB -0.283 40.547 40.800 0.050 0.000 1.058 110 D HN 0.736 nan 8.370 nan 0.000 0.516 111 G N 1.715 110.574 108.800 0.098 0.000 2.313 111 G HA2 0.157 4.117 3.960 0.001 0.000 0.296 111 G HA3 0.157 4.117 3.960 0.001 0.000 0.296 111 G C -1.159 173.791 174.900 0.084 0.000 1.356 111 G CA -0.912 44.238 45.100 0.083 0.000 0.833 111 G HN 0.141 nan 8.290 nan 0.000 0.552 112 Q N -0.600 119.251 119.800 0.086 0.000 2.382 112 Q HA 0.561 4.902 4.340 0.001 0.000 0.229 112 Q C 0.831 176.863 176.000 0.054 0.000 1.006 112 Q CA 0.352 56.212 55.803 0.096 0.000 0.916 112 Q CB 1.348 30.169 28.738 0.139 0.000 1.235 112 Q HN 0.900 nan 8.270 nan 0.000 0.512 113 G N -0.248 108.587 108.800 0.058 0.000 2.542 113 G HA2 0.103 4.064 3.960 0.001 0.000 0.208 113 G HA3 0.103 4.064 3.960 0.001 0.000 0.208 113 G C 0.760 175.675 174.900 0.023 0.000 1.976 113 G CA -0.260 44.847 45.100 0.013 0.000 0.722 113 G HN 0.475 nan 8.290 nan 0.000 0.798 114 L N 1.093 122.348 121.223 0.054 0.000 2.156 114 L HA 0.224 4.565 4.340 0.001 0.000 0.208 114 L C 2.056 179.009 176.870 0.137 0.000 1.095 114 L CA 0.861 55.743 54.840 0.071 0.000 0.770 114 L CB -0.266 41.835 42.059 0.069 0.000 0.914 114 L HN 0.297 nan 8.230 nan 0.000 0.439 115 A N 0.265 123.184 122.820 0.165 0.000 3.051 115 A HA 0.064 4.385 4.320 0.001 0.000 0.275 115 A C -0.218 177.534 177.584 0.280 0.000 1.900 115 A CA 0.281 52.462 52.037 0.240 0.000 1.496 115 A CB -0.980 18.142 19.000 0.203 0.000 1.013 115 A HN 0.529 nan 8.150 nan 0.000 0.611 116 H N 1.229 120.344 119.070 0.074 0.000 3.046 116 H HA 0.286 4.842 4.556 0.001 0.000 0.363 116 H C -2.722 172.278 175.328 -0.546 0.000 1.203 116 H CA -1.323 54.659 56.048 -0.110 0.000 1.169 116 H CB 2.082 31.806 29.762 -0.064 0.000 1.851 116 H HN 0.136 nan 8.280 nan 0.000 0.546 117 P HA -0.128 nan 4.420 nan 0.000 0.217 117 P C 0.452 177.468 177.300 -0.473 0.000 1.162 117 P CA 1.847 64.285 63.100 -1.104 0.000 0.901 117 P CB 0.189 31.481 31.700 -0.681 0.000 0.793 118 R N -0.751 119.754 120.500 0.007 0.000 2.586 118 R HA 0.164 4.505 4.340 0.001 0.000 0.306 118 R C 0.083 176.429 176.300 0.077 0.000 1.079 118 R CA -0.204 55.943 56.100 0.077 0.000 1.083 118 R CB -0.054 30.307 30.300 0.102 0.000 1.306 118 R HN 0.011 nan 8.270 nan 0.000 0.567 119 K N 0.208 120.663 120.400 0.091 0.000 3.020 119 K HA -0.203 4.118 4.320 0.001 0.000 0.266 119 K C -0.328 176.214 176.600 -0.095 0.000 1.067 119 K CA 0.737 57.035 56.287 0.019 0.000 0.780 119 K CB -1.081 31.429 32.500 0.016 0.000 1.220 119 K HN 0.192 nan 8.250 nan 0.000 0.483 120 L N -0.278 120.757 121.223 -0.313 0.000 2.574 120 L HA 0.334 4.675 4.340 0.001 0.000 0.258 120 L C 0.590 177.001 176.870 -0.765 0.000 1.520 120 L CA -0.136 54.447 54.840 -0.429 0.000 0.775 120 L CB 0.927 42.788 42.059 -0.330 0.000 1.028 120 L HN 0.220 nan 8.230 nan 0.000 0.516 121 G N 0.104 108.567 108.800 -0.562 0.000 2.667 121 G HA2 0.080 4.041 3.960 0.001 0.000 0.250 121 G HA3 0.080 4.041 3.960 0.001 0.000 0.250 121 G C 1.053 175.816 174.900 -0.228 0.000 1.212 121 G CA -0.092 44.797 45.100 -0.352 0.000 0.874 121 G HN 0.547 nan 8.290 nan 0.000 0.561 122 I N 0.294 120.770 120.570 -0.156 0.000 2.399 122 I HA -0.248 3.923 4.170 0.001 0.000 0.254 122 I C 2.661 178.472 176.117 -0.511 0.000 1.146 122 I CA 1.807 62.941 61.300 -0.277 0.000 1.412 122 I CB 0.082 37.929 38.000 -0.255 0.000 1.076 122 I HN 0.485 nan 8.210 nan 0.000 0.432 123 A N -0.607 121.969 122.820 -0.408 0.000 1.929 123 A HA -0.127 4.194 4.320 0.001 0.000 0.216 123 A C 2.372 179.777 177.584 -0.298 0.000 1.176 123 A CA 1.714 53.461 52.037 -0.485 0.000 0.628 123 A CB -0.592 18.348 19.000 -0.100 0.000 0.816 123 A HN 0.486 nan 8.150 nan 0.000 0.444 124 S N -1.269 114.327 115.700 -0.174 0.000 2.357 124 S HA -0.136 4.335 4.470 0.001 0.000 0.221 124 S C 1.821 176.355 174.600 -0.111 0.000 1.031 124 S CA 1.254 59.397 58.200 -0.095 0.000 0.982 124 S CB -0.602 62.536 63.200 -0.103 0.000 0.853 124 S HN 0.817 nan 8.310 nan 0.000 0.458 125 H N 0.835 119.753 119.070 -0.253 0.000 2.290 125 H HA -0.075 4.482 4.556 0.001 0.000 0.298 125 H C 2.125 177.316 175.328 -0.228 0.000 1.087 125 H CA 1.673 57.589 56.048 -0.221 0.000 1.291 125 H CB -0.013 29.588 29.762 -0.267 0.000 1.369 125 H HN 0.181 nan 8.280 nan 0.000 0.492 126 M N -0.236 119.210 119.600 -0.257 0.000 2.117 126 M HA -0.082 4.399 4.480 0.001 0.000 0.262 126 M C 2.725 178.997 176.300 -0.047 0.000 1.065 126 M CA 1.271 56.386 55.300 -0.308 0.000 1.114 126 M CB -1.380 30.732 32.600 -0.813 0.000 1.361 126 M HN 0.496 nan 8.290 nan 0.000 0.408 127 G N 0.385 109.156 108.800 -0.048 0.000 2.469 127 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 127 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 127 G C 1.723 176.700 174.900 0.128 0.000 1.136 127 G CA 0.641 45.816 45.100 0.125 0.000 0.759 127 G HN 0.408 nan 8.290 nan 0.000 0.562 128 L N -1.011 120.200 121.223 -0.021 0.000 2.046 128 L HA -0.004 4.337 4.340 0.001 0.000 0.208 128 L C 2.683 179.635 176.870 0.136 0.000 1.077 128 L CA 0.695 55.471 54.840 -0.107 0.000 0.747 128 L CB -0.383 41.614 42.059 -0.103 0.000 0.896 128 L HN 0.108 nan 8.230 nan 0.000 0.432 129 F N 0.519 120.475 119.950 0.010 0.000 2.039 129 F HA -0.202 4.326 4.527 0.001 0.000 0.294 129 F C 2.361 178.218 175.800 0.096 0.000 1.130 129 F CA 1.732 59.775 58.000 0.071 0.000 1.189 129 F CB -0.545 38.477 39.000 0.036 0.000 0.983 129 F HN -0.010 nan 8.300 nan 0.000 0.471 130 I N -1.807 118.887 120.570 0.207 0.000 3.291 130 I HA 0.017 4.188 4.170 0.001 0.000 0.279 130 I C 0.067 176.318 176.117 0.222 0.000 1.294 130 I CA 0.503 61.874 61.300 0.118 0.000 1.428 130 I CB -0.995 36.818 38.000 -0.311 0.000 1.070 130 I HN 0.209 nan 8.210 nan 0.000 0.478 131 E N 1.579 121.914 120.200 0.225 0.000 2.269 131 E HA -0.166 4.184 4.350 0.001 0.000 0.223 131 E C -0.544 176.208 176.600 0.253 0.000 1.244 131 E CA 0.381 56.935 56.400 0.256 0.000 0.713 131 E CB -1.027 28.794 29.700 0.201 0.000 1.178 131 E HN 0.662 nan 8.360 nan 0.000 0.370 132 I N -0.768 119.958 120.570 0.260 0.000 2.802 132 I HA 0.325 4.496 4.170 0.001 0.000 0.298 132 I C -2.443 173.804 176.117 0.217 0.000 1.176 132 I CA -2.654 58.793 61.300 0.245 0.000 1.025 132 I CB 2.316 40.495 38.000 0.299 0.000 1.243 132 I HN -0.222 nan 8.210 nan 0.000 0.424 133 P HA 0.063 nan 4.420 nan 0.000 0.264 133 P C -0.821 176.564 177.300 0.142 0.000 1.193 133 P CA 0.185 63.379 63.100 0.157 0.000 0.763 133 P CB 0.368 32.206 31.700 0.229 0.000 0.810 134 T N 1.113 115.753 114.554 0.145 0.000 2.916 134 T HA 0.818 5.168 4.350 0.001 0.000 0.292 134 T C -0.473 174.305 174.700 0.130 0.000 1.055 134 T CA -0.797 61.410 62.100 0.179 0.000 1.009 134 T CB 1.098 70.126 68.868 0.267 0.000 1.118 134 T HN 0.113 nan 8.240 nan 0.000 0.497 135 I N 0.316 120.977 120.570 0.153 0.000 2.769 135 I HA 0.635 4.806 4.170 0.001 0.000 0.298 135 I C 0.269 176.477 176.117 0.150 0.000 1.128 135 I CA -1.184 60.179 61.300 0.106 0.000 1.031 135 I CB 2.588 40.623 38.000 0.059 0.000 1.235 135 I HN 0.978 nan 8.210 nan 0.000 0.423 136 G N 3.788 112.652 108.800 0.108 0.000 2.372 136 G HA2 0.625 4.586 3.960 0.001 0.000 0.323 136 G HA3 0.625 4.586 3.960 0.001 0.000 0.323 136 G C -1.180 173.779 174.900 0.098 0.000 1.152 136 G CA -0.376 44.794 45.100 0.116 0.000 0.906 136 G HN 0.314 nan 8.290 nan 0.000 0.460 137 V N 1.986 121.960 119.914 0.100 0.000 2.398 137 V HA 0.640 4.760 4.120 0.001 0.000 0.282 137 V C 0.392 176.543 176.094 0.095 0.000 1.014 137 V CA -0.703 61.649 62.300 0.087 0.000 0.838 137 V CB 0.765 32.627 31.823 0.065 0.000 1.018 137 V HN 1.088 nan 8.190 nan 0.000 0.432 138 A N 4.214 127.113 122.820 0.131 0.000 2.281 138 A HA 0.738 5.059 4.320 0.001 0.000 0.329 138 A C 0.637 178.325 177.584 0.174 0.000 1.122 138 A CA -0.596 51.511 52.037 0.117 0.000 0.850 138 A CB 1.087 20.133 19.000 0.078 0.000 1.207 138 A HN 0.769 nan 8.150 nan 0.000 0.495 139 K N 0.161 120.624 120.400 0.104 0.000 2.374 139 K HA 0.174 4.495 4.320 0.001 0.000 0.196 139 K C -0.109 176.572 176.600 0.135 0.000 1.023 139 K CA 0.704 57.068 56.287 0.128 0.000 1.103 139 K CB 0.179 32.702 32.500 0.038 0.000 0.848 139 K HN 0.744 nan 8.250 nan 0.000 0.528 140 S N -0.266 115.406 115.700 -0.046 0.000 2.588 140 S HA 0.346 4.817 4.470 0.001 0.000 0.269 140 S C -1.082 172.982 174.600 -0.894 0.000 1.157 140 S CA -1.202 56.800 58.200 -0.330 0.000 0.824 140 S CB 2.050 65.169 63.200 -0.134 0.000 1.126 140 S HN 0.125 nan 8.310 nan 0.000 0.464 141 R N 0.036 119.894 120.500 -1.069 0.000 2.441 141 R HA 0.506 4.846 4.340 0.001 0.000 0.284 141 R C 0.129 176.242 176.300 -0.312 0.000 1.070 141 R CA -0.545 55.016 56.100 -0.899 0.000 1.047 141 R CB 0.872 30.838 30.300 -0.555 0.000 1.016 141 R HN 0.737 nan 8.270 nan 0.000 0.477 142 L N 4.257 125.386 121.223 -0.158 0.000 2.624 142 L HA 0.341 4.682 4.340 0.001 0.000 0.222 142 L C -0.988 175.949 176.870 0.112 0.000 1.046 142 L CA 0.716 55.551 54.840 -0.008 0.000 0.872 142 L CB 0.295 42.369 42.059 0.025 0.000 1.190 142 L HN 0.669 nan 8.230 nan 0.000 0.487 143 Y N -0.500 119.778 120.300 -0.036 0.000 2.592 143 Y HA 0.554 5.105 4.550 0.001 0.000 0.334 143 Y C -0.209 175.737 175.900 0.078 0.000 1.136 143 Y CA -0.317 57.790 58.100 0.012 0.000 1.042 143 Y CB 1.257 39.711 38.460 -0.011 0.000 1.325 143 Y HN 0.310 nan 8.280 nan 0.000 0.457 144 G N 1.845 110.346 108.800 -0.498 0.000 2.619 144 G HA2 0.337 4.298 3.960 0.001 0.000 0.686 144 G HA3 0.337 4.298 3.960 0.001 0.000 0.686 144 G C -0.981 173.949 174.900 0.051 0.000 1.256 144 G CA -0.536 44.443 45.100 -0.202 0.000 0.826 144 G HN 1.338 nan 8.290 nan 0.000 0.619 145 T N -1.572 113.080 114.554 0.163 0.000 2.888 145 T HA 0.937 5.288 4.350 0.001 0.000 0.284 145 T C -0.320 174.647 174.700 0.446 0.000 1.017 145 T CA 0.054 62.297 62.100 0.239 0.000 1.022 145 T CB 2.058 70.993 68.868 0.113 0.000 1.013 145 T HN 2.077 nan 8.240 nan 0.000 0.465 146 F N -1.106 118.948 119.950 0.174 0.000 2.693 146 F HA 0.702 5.229 4.527 0.001 0.000 0.309 146 F C -1.218 174.663 175.800 0.135 0.000 1.129 146 F CA -1.385 56.735 58.000 0.200 0.000 0.948 146 F CB 1.843 40.966 39.000 0.205 0.000 1.315 146 F HN 0.775 nan 8.300 nan 0.000 0.447 147 K N 3.530 123.979 120.400 0.081 0.000 2.240 147 K HA 0.472 4.793 4.320 0.001 0.000 0.271 147 K C -0.579 176.061 176.600 0.067 0.000 1.018 147 K CA -0.811 55.441 56.287 -0.059 0.000 0.874 147 K CB 1.436 33.947 32.500 0.018 0.000 1.098 147 K HN 0.918 nan 8.250 nan 0.000 0.458 148 M N 7.510 127.083 119.600 -0.045 0.000 2.338 148 M HA 0.041 4.522 4.480 0.001 0.000 0.360 148 M C -2.099 174.265 176.300 0.105 0.000 1.547 148 M CA -1.091 54.306 55.300 0.162 0.000 1.001 148 M CB 0.235 32.885 32.600 0.082 0.000 2.008 148 M HN 0.476 nan 8.290 nan 0.000 0.464 149 P HA 0.059 nan 4.420 nan 0.000 0.272 149 P C -0.886 176.418 177.300 0.006 0.000 1.230 149 P CA -0.093 63.018 63.100 0.020 0.000 0.788 149 P CB 0.351 32.057 31.700 0.009 0.000 0.949 150 E N 0.084 120.269 120.200 -0.025 0.000 2.438 150 E HA -0.050 4.300 4.350 0.001 0.000 0.261 150 E C 0.298 176.895 176.600 -0.005 0.000 1.103 150 E CA 0.086 56.475 56.400 -0.019 0.000 0.959 150 E CB 0.083 29.763 29.700 -0.034 0.000 0.958 150 E HN 0.397 nan 8.360 nan 0.000 0.447 151 D N 1.897 122.297 120.400 -0.001 0.000 3.032 151 D HA 0.025 4.666 4.640 0.001 0.000 0.241 151 D C -0.879 175.422 176.300 0.001 0.000 1.196 151 D CA 0.291 54.294 54.000 0.004 0.000 0.927 151 D CB -0.363 40.441 40.800 0.007 0.000 1.129 151 D HN 0.159 nan 8.370 nan 0.000 0.458 152 K N 0.799 121.199 120.400 -0.001 0.000 2.378 152 K HA 0.230 4.550 4.320 0.001 0.000 0.252 152 K C 1.205 177.810 176.600 0.008 0.000 0.931 152 K CA -0.782 55.506 56.287 0.001 0.000 0.794 152 K CB 1.357 33.855 32.500 -0.004 0.000 1.181 152 K HN -0.235 nan 8.250 nan 0.000 0.425 153 R N 1.726 122.231 120.500 0.009 0.000 2.270 153 R HA -0.232 4.109 4.340 0.001 0.000 0.260 153 R C 0.571 176.884 176.300 0.023 0.000 1.127 153 R CA 2.344 58.451 56.100 0.012 0.000 0.969 153 R CB -0.865 29.442 30.300 0.011 0.000 0.918 153 R HN 0.757 nan 8.270 nan 0.000 0.455 154 C N -0.500 118.824 119.300 0.040 0.000 3.115 154 C HA 0.331 4.792 4.460 0.001 0.000 0.277 154 C C 0.653 175.730 174.990 0.145 0.000 1.460 154 C CA -0.784 58.279 59.018 0.076 0.000 1.789 154 C CB -0.341 27.445 27.740 0.076 0.000 2.674 154 C HN 0.319 nan 8.230 nan 0.000 0.582 155 S N 2.353 118.099 115.700 0.077 0.000 2.560 155 S HA 0.351 4.821 4.470 0.001 0.000 0.284 155 S C -0.503 174.163 174.600 0.110 0.000 1.327 155 S CA 0.321 58.539 58.200 0.031 0.000 1.055 155 S CB 0.214 63.401 63.200 -0.021 0.000 0.868 155 S HN 0.737 nan 8.310 nan 0.000 0.506 156 W N 1.657 122.896 121.300 -0.103 0.000 3.074 156 W HA 0.697 5.358 4.660 0.001 0.000 0.332 156 W C -1.380 175.048 176.519 -0.152 0.000 1.253 156 W CA -0.857 56.401 57.345 -0.144 0.000 1.180 156 W CB 0.489 29.838 29.460 -0.184 0.000 1.445 156 W HN 0.468 nan 8.180 nan 0.000 0.573 157 S N 0.059 115.820 115.700 0.100 0.000 2.661 157 S HA 0.646 5.117 4.470 0.001 0.000 0.285 157 S C -1.690 173.018 174.600 0.180 0.000 1.138 157 S CA -0.454 57.740 58.200 -0.009 0.000 0.855 157 S CB 1.962 65.232 63.200 0.117 0.000 1.136 157 S HN 0.326 nan 8.310 nan 0.000 0.484 158 Y N 1.100 121.517 120.300 0.195 0.000 2.310 158 Y HA 0.477 5.027 4.550 0.001 0.000 0.326 158 Y C 0.091 175.937 175.900 -0.091 0.000 1.151 158 Y CA -0.760 57.342 58.100 0.005 0.000 1.195 158 Y CB 0.602 38.895 38.460 -0.278 0.000 1.210 158 Y HN 0.393 nan 8.280 nan 0.000 0.483 159 L N 4.355 125.623 121.223 0.076 0.000 2.275 159 L HA 0.371 4.712 4.340 0.001 0.000 0.288 159 L C -1.291 175.549 176.870 -0.050 0.000 1.046 159 L CA -0.462 54.448 54.840 0.116 0.000 0.805 159 L CB 0.477 42.622 42.059 0.142 0.000 1.193 159 L HN 0.658 nan 8.230 nan 0.000 0.426 160 Y N 2.000 122.410 120.300 0.184 0.000 2.587 160 Y HA 0.332 4.882 4.550 0.001 0.000 0.337 160 Y C -0.079 175.846 175.900 0.043 0.000 1.065 160 Y CA -0.760 57.403 58.100 0.105 0.000 1.126 160 Y CB 1.675 40.187 38.460 0.087 0.000 1.279 160 Y HN 0.402 nan 8.280 nan 0.000 0.489 161 D N 0.891 121.436 120.400 0.241 0.000 2.468 161 D HA 0.404 5.045 4.640 0.001 0.000 0.272 161 D C 0.418 176.801 176.300 0.137 0.000 1.221 161 D CA 0.722 54.795 54.000 0.121 0.000 0.860 161 D CB 0.137 41.064 40.800 0.213 0.000 1.190 161 D HN 0.833 nan 8.370 nan 0.000 0.509 162 G N 3.340 112.197 108.800 0.094 0.000 2.523 162 G HA2 -0.299 3.662 3.960 0.001 0.000 0.271 162 G HA3 -0.299 3.662 3.960 0.001 0.000 0.271 162 G C 0.740 175.667 174.900 0.046 0.000 1.146 162 G CA 0.269 45.398 45.100 0.047 0.000 0.961 162 G HN 0.398 nan 8.290 nan 0.000 0.549 163 E N 1.690 121.924 120.200 0.056 0.000 2.385 163 E HA 0.106 4.457 4.350 0.001 0.000 0.194 163 E C 1.198 177.914 176.600 0.195 0.000 1.013 163 E CA 0.445 56.881 56.400 0.060 0.000 0.866 163 E CB 0.225 29.942 29.700 0.029 0.000 0.832 163 E HN 0.663 nan 8.360 nan 0.000 0.500 164 E N 1.333 121.647 120.200 0.191 0.000 2.316 164 E HA 0.161 4.512 4.350 0.001 0.000 0.275 164 E C -0.437 176.265 176.600 0.170 0.000 1.029 164 E CA -0.211 56.283 56.400 0.158 0.000 0.871 164 E CB 0.641 30.411 29.700 0.116 0.000 1.022 164 E HN -0.003 nan 8.360 nan 0.000 0.418 165 I N 6.798 127.369 120.570 0.001 0.000 2.352 165 I HA 0.077 4.248 4.170 0.001 0.000 0.290 165 I C 1.123 177.189 176.117 -0.085 0.000 1.036 165 I CA 0.021 61.184 61.300 -0.229 0.000 1.336 165 I CB 0.682 38.404 38.000 -0.463 0.000 1.407 165 I HN 0.597 nan 8.210 nan 0.000 0.497 166 I N 2.495 123.047 120.570 -0.029 0.000 4.082 166 I HA 0.613 4.783 4.170 0.001 0.000 0.337 166 I C 0.591 176.746 176.117 0.063 0.000 1.352 166 I CA -0.172 61.160 61.300 0.054 0.000 1.097 166 I CB 0.399 38.482 38.000 0.140 0.000 1.048 166 I HN 0.636 nan 8.210 nan 0.000 0.393 167 G N 1.181 110.008 108.800 0.045 0.000 2.323 167 G HA2 0.391 4.351 3.960 0.001 0.000 0.291 167 G HA3 0.391 4.351 3.960 0.001 0.000 0.291 167 G C -1.546 173.421 174.900 0.112 0.000 1.278 167 G CA -0.077 45.067 45.100 0.074 0.000 0.860 167 G HN 0.501 nan 8.290 nan 0.000 0.504 168 C N -1.542 117.797 119.300 0.066 0.000 3.173 168 C HA 0.874 5.334 4.460 0.001 0.000 0.310 168 C C -0.625 174.309 174.990 -0.092 0.000 1.306 168 C CA -0.959 58.091 59.018 0.053 0.000 1.426 168 C CB 1.127 28.865 27.740 -0.003 0.000 1.800 168 C HN 1.069 nan 8.230 nan 0.000 0.470 169 V N 2.342 122.170 119.914 -0.143 0.000 2.357 169 V HA 0.531 4.652 4.120 0.001 0.000 0.284 169 V C -0.187 175.788 176.094 -0.199 0.000 1.018 169 V CA -0.162 61.873 62.300 -0.442 0.000 0.841 169 V CB 1.042 32.467 31.823 -0.664 0.000 0.991 169 V HN 0.782 nan 8.190 nan 0.000 0.437 170 I N 4.308 124.743 120.570 -0.225 0.000 2.406 170 I HA 0.515 4.686 4.170 0.001 0.000 0.290 170 I C 0.235 176.299 176.117 -0.089 0.000 0.999 170 I CA -0.720 60.533 61.300 -0.078 0.000 1.124 170 I CB 1.868 39.817 38.000 -0.084 0.000 1.289 170 I HN 0.501 nan 8.210 nan 0.000 0.441 171 R N 3.591 124.076 120.500 -0.025 0.000 2.272 171 R HA 0.160 4.501 4.340 0.001 0.000 0.334 171 R C 1.016 177.309 176.300 -0.012 0.000 1.117 171 R CA 0.059 56.145 56.100 -0.024 0.000 0.966 171 R CB 0.382 30.680 30.300 -0.002 0.000 1.049 171 R HN 0.827 nan 8.270 nan 0.000 0.477 172 T N 0.328 114.867 114.554 -0.024 0.000 3.057 172 T HA 0.089 4.440 4.350 0.001 0.000 0.254 172 T C 0.529 175.222 174.700 -0.012 0.000 1.094 172 T CA 0.173 62.263 62.100 -0.018 0.000 1.088 172 T CB 0.149 69.002 68.868 -0.025 0.000 0.934 172 T HN 0.376 nan 8.240 nan 0.000 0.497 173 K N 1.257 121.651 120.400 -0.010 0.000 2.619 173 K HA 0.261 4.582 4.320 0.001 0.000 0.251 173 K C -1.348 175.251 176.600 -0.002 0.000 0.987 173 K CA -0.371 55.912 56.287 -0.006 0.000 0.844 173 K CB 1.669 34.164 32.500 -0.009 0.000 1.237 173 K HN 0.156 nan 8.250 nan 0.000 0.447 174 E N 1.283 121.483 120.200 0.001 0.000 2.452 174 E HA 0.043 4.394 4.350 0.001 0.000 0.261 174 E C 0.860 177.463 176.600 0.005 0.000 0.987 174 E CA 1.609 58.011 56.400 0.003 0.000 0.926 174 E CB 0.482 30.184 29.700 0.003 0.000 0.934 174 E HN 0.915 nan 8.360 nan 0.000 0.452 175 G N 2.386 111.191 108.800 0.009 0.000 2.253 175 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 175 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 175 G C 0.294 175.203 174.900 0.014 0.000 0.998 175 G CA 0.246 45.353 45.100 0.011 0.000 0.621 175 G HN 0.483 nan 8.290 nan 0.000 0.524 176 S N 0.247 115.955 115.700 0.013 0.000 2.621 176 S HA 0.821 5.291 4.470 0.001 0.000 0.302 176 S C 0.569 175.183 174.600 0.023 0.000 1.093 176 S CA 0.082 58.292 58.200 0.017 0.000 1.017 176 S CB 1.836 65.041 63.200 0.009 0.000 1.077 176 S HN 1.541 nan 8.310 nan 0.000 0.517 177 A N 3.234 126.077 122.820 0.037 0.000 2.425 177 A HA 0.509 4.829 4.320 0.001 0.000 0.242 177 A C -2.111 175.487 177.584 0.025 0.000 1.077 177 A CA -0.996 51.075 52.037 0.057 0.000 0.781 177 A CB -0.614 18.444 19.000 0.096 0.000 1.020 177 A HN 0.545 nan 8.150 nan 0.000 0.494 178 P HA 0.361 nan 4.420 nan 0.000 0.274 178 P C -0.502 176.684 177.300 -0.191 0.000 1.256 178 P CA -0.041 62.972 63.100 -0.146 0.000 0.795 178 P CB 0.544 32.086 31.700 -0.263 0.000 1.038 179 I N -3.022 117.397 120.570 -0.252 0.000 2.707 179 I HA 0.568 4.739 4.170 0.001 0.000 0.309 179 I C -0.815 175.078 176.117 -0.373 0.000 1.001 179 I CA -1.232 59.991 61.300 -0.128 0.000 1.129 179 I CB 1.170 39.147 38.000 -0.039 0.000 1.308 179 I HN -0.015 nan 8.210 nan 0.000 0.466 180 F N 3.558 123.463 119.950 -0.075 0.000 2.375 180 F HA 0.554 5.082 4.527 0.002 0.000 0.361 180 F C -0.176 175.598 175.800 -0.042 0.000 1.117 180 F CA -0.785 57.163 58.000 -0.087 0.000 1.037 180 F CB 1.752 40.691 39.000 -0.101 0.000 1.192 180 F HN 0.114 nan 8.300 nan 0.000 0.452 181 V N 3.147 123.087 119.914 0.043 0.000 2.398 181 V HA 0.737 4.858 4.120 0.001 0.000 0.286 181 V C -0.405 175.713 176.094 0.041 0.000 1.026 181 V CA -0.560 61.755 62.300 0.025 0.000 0.868 181 V CB 1.635 33.429 31.823 -0.049 0.000 0.982 181 V HN 0.811 nan 8.190 nan 0.000 0.443 182 S N 5.264 120.996 115.700 0.053 0.000 2.537 182 S HA 0.681 5.151 4.470 0.001 0.000 0.270 182 S C -3.238 171.389 174.600 0.045 0.000 1.142 182 S CA -1.547 56.686 58.200 0.055 0.000 0.870 182 S CB 2.580 65.832 63.200 0.087 0.000 1.112 182 S HN 0.490 nan 8.310 nan 0.000 0.466 183 P HA 0.269 nan 4.420 nan 0.000 0.271 183 P C 0.504 177.834 177.300 0.050 0.000 1.218 183 P CA 0.084 63.206 63.100 0.038 0.000 0.780 183 P CB 0.771 32.490 31.700 0.031 0.000 0.901 184 G N 1.745 110.583 108.800 0.065 0.000 2.756 184 G HA2 0.093 4.053 3.960 0.001 0.000 0.203 184 G HA3 0.093 4.053 3.960 0.001 0.000 0.203 184 G C -0.551 174.426 174.900 0.127 0.000 2.015 184 G CA 0.560 45.701 45.100 0.069 0.000 0.835 184 G HN 0.632 nan 8.290 nan 0.000 0.648 185 H N -1.028 118.060 119.070 0.031 0.000 2.622 185 H HA 0.546 5.103 4.556 0.001 0.000 0.363 185 H C 0.416 175.787 175.328 0.073 0.000 1.151 185 H CA -1.017 55.056 56.048 0.042 0.000 1.184 185 H CB 1.025 30.813 29.762 0.043 0.000 1.643 185 H HN 0.285 nan 8.280 nan 0.000 0.531 186 L N 1.792 122.740 121.223 -0.459 0.000 3.717 186 L HA -0.264 4.077 4.340 0.001 0.000 0.414 186 L C -0.783 176.071 176.870 -0.027 0.000 1.228 186 L CA 0.484 55.157 54.840 -0.278 0.000 0.918 186 L CB -1.525 40.396 42.059 -0.231 0.000 1.865 186 L HN 0.588 nan 8.230 nan 0.000 0.922 187 M N 0.507 120.105 119.600 -0.003 0.000 2.644 187 M HA 0.669 5.150 4.480 0.001 0.000 0.273 187 M C -1.627 174.690 176.300 0.028 0.000 1.253 187 M CA -0.460 54.865 55.300 0.043 0.000 0.852 187 M CB 1.785 34.412 32.600 0.044 0.000 1.708 187 M HN 0.176 nan 8.290 nan 0.000 0.471 188 D N 0.802 121.217 120.400 0.025 0.000 2.559 188 D HA 0.454 5.095 4.640 0.001 0.000 0.250 188 D C 0.163 176.463 176.300 0.000 0.000 1.135 188 D CA -0.685 53.324 54.000 0.013 0.000 0.955 188 D CB 0.612 41.418 40.800 0.011 0.000 1.442 188 D HN 0.342 nan 8.370 nan 0.000 0.471 189 V N 0.150 120.062 119.914 -0.002 0.000 2.252 189 V HA -0.247 3.873 4.120 0.001 0.000 0.249 189 V C 2.295 178.370 176.094 -0.031 0.000 1.056 189 V CA 2.325 64.621 62.300 -0.007 0.000 1.022 189 V CB -0.769 31.056 31.823 0.003 0.000 0.641 189 V HN 0.629 nan 8.190 nan 0.000 0.445 190 E N 0.396 120.583 120.200 -0.022 0.000 2.077 190 E HA -0.145 4.205 4.350 0.001 0.000 0.193 190 E C 2.436 178.984 176.600 -0.086 0.000 0.989 190 E CA 1.700 58.070 56.400 -0.051 0.000 0.800 190 E CB -0.389 29.303 29.700 -0.013 0.000 0.746 190 E HN 0.593 nan 8.360 nan 0.000 0.452 191 S N -0.311 115.358 115.700 -0.051 0.000 2.387 191 S HA -0.130 4.340 4.470 0.001 0.000 0.226 191 S C 2.023 176.553 174.600 -0.118 0.000 1.026 191 S CA 1.072 59.241 58.200 -0.053 0.000 0.972 191 S CB -0.335 62.884 63.200 0.032 0.000 0.814 191 S HN 0.448 nan 8.310 nan 0.000 0.477 192 S N 2.168 117.806 115.700 -0.103 0.000 2.402 192 S HA -0.075 4.395 4.470 0.001 0.000 0.229 192 S C 1.737 176.225 174.600 -0.187 0.000 1.021 192 S CA 1.162 59.285 58.200 -0.129 0.000 0.974 192 S CB -0.321 62.841 63.200 -0.065 0.000 0.800 192 S HN 0.538 nan 8.310 nan 0.000 0.484 193 K N 1.755 122.031 120.400 -0.206 0.000 2.025 193 K HA -0.030 4.291 4.320 0.001 0.000 0.207 193 K C 2.549 178.962 176.600 -0.311 0.000 1.049 193 K CA 0.976 57.088 56.287 -0.292 0.000 0.933 193 K CB -0.263 31.985 32.500 -0.421 0.000 0.714 193 K HN 0.393 nan 8.250 nan 0.000 0.438 194 R N 0.702 121.034 120.500 -0.279 0.000 2.080 194 R HA -0.122 4.219 4.340 0.001 0.000 0.236 194 R C 2.296 178.385 176.300 -0.351 0.000 1.137 194 R CA 1.713 57.658 56.100 -0.259 0.000 0.943 194 R CB -0.373 29.817 30.300 -0.184 0.000 0.846 194 R HN 0.249 nan 8.270 nan 0.000 0.431 195 L N 0.554 121.507 121.223 -0.449 0.000 2.046 195 L HA -0.181 4.159 4.340 0.001 0.000 0.208 195 L C 2.433 178.663 176.870 -1.068 0.000 1.077 195 L CA 0.759 55.080 54.840 -0.865 0.000 0.747 195 L CB -0.348 41.245 42.059 -0.777 0.000 0.896 195 L HN 0.279 nan 8.230 nan 0.000 0.432 196 I N 0.028 120.277 120.570 -0.534 0.000 2.394 196 I HA -0.243 3.928 4.170 0.001 0.000 0.251 196 I C 2.399 178.399 176.117 -0.195 0.000 1.136 196 I CA 1.473 62.607 61.300 -0.277 0.000 1.425 196 I CB -0.941 36.980 38.000 -0.131 0.000 1.079 196 I HN 0.287 nan 8.210 nan 0.000 0.425 197 K N 0.826 121.089 120.400 -0.228 0.000 2.097 197 K HA -0.062 4.259 4.320 0.001 0.000 0.205 197 K C 2.136 178.698 176.600 -0.063 0.000 1.050 197 K CA 1.369 57.577 56.287 -0.132 0.000 0.938 197 K CB -0.085 32.324 32.500 -0.152 0.000 0.718 197 K HN 0.269 nan 8.250 nan 0.000 0.442 198 A N 0.464 123.192 122.820 -0.153 0.000 2.014 198 A HA -0.067 4.254 4.320 0.001 0.000 0.218 198 A C 1.387 179.228 177.584 0.428 0.000 1.163 198 A CA 0.966 53.027 52.037 0.040 0.000 0.652 198 A CB -0.277 18.636 19.000 -0.144 0.000 0.808 198 A HN 0.157 nan 8.150 nan 0.000 0.449 199 F N 0.500 120.572 119.950 0.203 0.000 2.797 199 F HA 0.162 4.690 4.527 0.001 0.000 0.302 199 F C 0.488 176.363 175.800 0.125 0.000 1.130 199 F CA -0.129 58.083 58.000 0.355 0.000 1.387 199 F CB -0.848 38.255 39.000 0.171 0.000 1.107 199 F HN -0.111 nan 8.300 nan 0.000 0.577 200 T N 3.114 117.785 114.554 0.195 0.000 2.758 200 T HA 0.478 4.829 4.350 0.001 0.000 0.285 200 T C -0.135 174.539 174.700 -0.044 0.000 0.981 200 T CA -0.452 61.665 62.100 0.027 0.000 0.965 200 T CB 1.564 70.442 68.868 0.017 0.000 0.927 200 T HN -0.325 nan 8.240 nan 0.000 0.448 201 L N 4.905 126.036 121.223 -0.152 0.000 2.399 201 L HA 0.443 4.784 4.340 0.001 0.000 0.266 201 L C -2.077 174.749 176.870 -0.075 0.000 1.114 201 L CA -2.710 52.041 54.840 -0.148 0.000 0.804 201 L CB -0.343 41.566 42.059 -0.250 0.000 1.146 201 L HN 0.363 nan 8.230 nan 0.000 0.451 202 P HA 0.188 nan 4.420 nan 0.000 0.262 202 P C 0.703 177.984 177.300 -0.033 0.000 1.182 202 P CA 0.988 64.072 63.100 -0.027 0.000 0.761 202 P CB 0.536 32.227 31.700 -0.014 0.000 0.795 203 G N 2.135 110.920 108.800 -0.024 0.000 2.225 203 G HA2 -0.222 3.738 3.960 0.001 0.000 0.254 203 G HA3 -0.222 3.738 3.960 0.001 0.000 0.254 203 G C 0.069 174.952 174.900 -0.028 0.000 0.988 203 G CA -0.396 44.690 45.100 -0.023 0.000 0.625 203 G HN 0.594 nan 8.290 nan 0.000 0.527 204 R N -0.037 120.440 120.500 -0.037 0.000 2.532 204 R HA 0.635 4.975 4.340 0.001 0.000 0.295 204 R C 0.953 177.235 176.300 -0.030 0.000 0.968 204 R CA -0.579 55.497 56.100 -0.039 0.000 0.916 204 R CB 1.603 31.867 30.300 -0.060 0.000 1.124 204 R HN 0.191 nan 8.270 nan 0.000 0.463 205 R N 1.285 121.771 120.500 -0.024 0.000 2.112 205 R HA 0.138 4.479 4.340 0.001 0.000 0.216 205 R C 0.213 176.502 176.300 -0.018 0.000 1.080 205 R CA 0.758 56.846 56.100 -0.018 0.000 0.996 205 R CB 0.510 30.803 30.300 -0.013 0.000 0.902 205 R HN 0.430 nan 8.270 nan 0.000 0.449 206 I N 4.002 124.559 120.570 -0.021 0.000 2.392 206 I HA 0.320 4.491 4.170 0.001 0.000 0.295 206 I C -2.218 173.894 176.117 -0.009 0.000 0.985 206 I CA -3.190 58.102 61.300 -0.014 0.000 1.221 206 I CB 1.218 39.204 38.000 -0.024 0.000 1.366 206 I HN 0.004 nan 8.210 nan 0.000 0.467 207 P HA 0.063 nan 4.420 nan 0.000 0.268 207 P C 0.540 177.862 177.300 0.036 0.000 1.205 207 P CA -0.105 63.031 63.100 0.059 0.000 0.771 207 P CB 1.102 32.887 31.700 0.141 0.000 0.858 208 E N 3.408 123.609 120.200 0.002 0.000 2.136 208 E HA -0.201 4.149 4.350 0.001 0.000 0.208 208 E C -0.731 175.887 176.600 0.029 0.000 1.035 208 E CA 2.127 58.517 56.400 -0.017 0.000 0.838 208 E CB -2.327 27.340 29.700 -0.055 0.000 0.748 208 E HN 0.505 nan 8.360 nan 0.000 0.459 209 P HA -0.118 nan 4.420 nan 0.000 0.213 209 P C 1.529 178.830 177.300 0.001 0.000 1.170 209 P CA 1.921 65.014 63.100 -0.013 0.000 0.902 209 P CB -0.148 31.499 31.700 -0.087 0.000 0.789 210 T N -1.615 112.941 114.554 0.004 0.000 3.023 210 T HA -0.033 4.317 4.350 0.001 0.000 0.266 210 T C 1.852 176.573 174.700 0.034 0.000 1.093 210 T CA 0.551 62.658 62.100 0.011 0.000 1.129 210 T CB -0.356 68.516 68.868 0.006 0.000 0.899 210 T HN 0.041 nan 8.240 nan 0.000 0.491 211 R N 0.496 121.007 120.500 0.018 0.000 2.075 211 R HA 0.049 4.389 4.340 0.001 0.000 0.232 211 R C 2.142 178.446 176.300 0.007 0.000 1.126 211 R CA 1.098 57.207 56.100 0.016 0.000 0.963 211 R CB -0.254 30.036 30.300 -0.018 0.000 0.858 211 R HN 0.354 nan 8.270 nan 0.000 0.435 212 L N -0.119 121.089 121.223 -0.025 0.000 2.072 212 L HA -0.029 4.312 4.340 0.001 0.000 0.205 212 L C 2.664 179.512 176.870 -0.036 0.000 1.079 212 L CA 1.040 55.814 54.840 -0.110 0.000 0.752 212 L CB -0.484 41.553 42.059 -0.038 0.000 0.906 212 L HN 0.267 nan 8.230 nan 0.000 0.436 213 A N -0.900 121.972 122.820 0.087 0.000 1.940 213 A HA -0.278 4.043 4.320 0.001 0.000 0.219 213 A C 2.271 179.932 177.584 0.128 0.000 1.176 213 A CA 1.706 53.830 52.037 0.145 0.000 0.631 213 A CB -0.911 18.140 19.000 0.086 0.000 0.814 213 A HN 0.525 nan 8.150 nan 0.000 0.446 214 H N -0.387 118.683 119.070 0.001 0.000 2.326 214 H HA -0.040 4.516 4.556 0.001 0.000 0.301 214 H C 2.031 177.345 175.328 -0.023 0.000 1.081 214 H CA 1.771 57.816 56.048 -0.006 0.000 1.334 214 H CB -0.088 29.666 29.762 -0.013 0.000 1.385 214 H HN 0.447 nan 8.280 nan 0.000 0.504 215 I N 0.270 120.733 120.570 -0.178 0.000 2.208 215 I HA -0.347 3.824 4.170 0.001 0.000 0.245 215 I C 2.189 178.182 176.117 -0.207 0.000 1.097 215 I CA 1.421 62.556 61.300 -0.276 0.000 1.363 215 I CB -0.479 37.335 38.000 -0.310 0.000 1.051 215 I HN 0.316 nan 8.210 nan 0.000 0.413 216 Y N -0.380 119.870 120.300 -0.083 0.000 2.242 216 Y HA -0.279 4.272 4.550 0.001 0.000 0.291 216 Y C 2.957 178.803 175.900 -0.089 0.000 1.137 216 Y CA 1.387 59.446 58.100 -0.069 0.000 1.181 216 Y CB -0.382 38.053 38.460 -0.042 0.000 0.989 216 Y HN 0.106 nan 8.280 nan 0.000 0.527 217 T N -0.649 113.937 114.554 0.053 0.000 2.833 217 T HA -0.167 4.183 4.350 0.001 0.000 0.269 217 T C 1.767 176.422 174.700 -0.075 0.000 1.054 217 T CA 1.315 63.401 62.100 -0.023 0.000 1.135 217 T CB -0.037 68.812 68.868 -0.033 0.000 0.869 217 T HN 0.286 nan 8.240 nan 0.000 0.466 218 Q N 0.255 119.967 119.800 -0.146 0.000 2.165 218 Q HA 0.177 4.518 4.340 0.001 0.000 0.197 218 Q C 2.615 178.576 176.000 -0.066 0.000 0.952 218 Q CA 0.723 56.441 55.803 -0.142 0.000 0.848 218 Q CB -0.217 28.367 28.738 -0.256 0.000 0.931 218 Q HN 0.501 nan 8.270 nan 0.000 0.470 219 R N 0.458 120.936 120.500 -0.037 0.000 2.066 219 R HA -0.001 4.340 4.340 0.001 0.000 0.232 219 R C 2.510 178.820 176.300 0.016 0.000 1.131 219 R CA 0.794 56.897 56.100 0.005 0.000 0.955 219 R CB -0.429 29.903 30.300 0.054 0.000 0.851 219 R HN 0.197 nan 8.270 nan 0.000 0.432 220 L N 1.015 122.255 121.223 0.029 0.000 2.042 220 L HA -0.244 4.097 4.340 0.001 0.000 0.210 220 L C 2.719 179.584 176.870 -0.008 0.000 1.076 220 L CA 1.534 56.378 54.840 0.006 0.000 0.749 220 L CB -0.464 41.592 42.059 -0.005 0.000 0.893 220 L HN 0.217 nan 8.230 nan 0.000 0.432 221 K N 0.487 120.878 120.400 -0.015 0.000 1.978 221 K HA -0.181 4.140 4.320 0.001 0.000 0.214 221 K C 1.434 178.030 176.600 -0.006 0.000 1.049 221 K CA 1.379 57.658 56.287 -0.014 0.000 0.939 221 K CB 0.085 32.575 32.500 -0.016 0.000 0.721 221 K HN 0.173 nan 8.250 nan 0.000 0.441 222 K N -0.283 120.113 120.400 -0.007 0.000 3.065 222 K HA 0.067 4.388 4.320 0.001 0.000 0.355 222 K C 0.565 177.164 176.600 -0.002 0.000 1.026 222 K CA 0.153 56.438 56.287 -0.003 0.000 1.177 222 K CB -0.507 31.989 32.500 -0.006 0.000 1.076 222 K HN 0.262 nan 8.250 nan 0.000 0.456 223 G N 0.067 108.866 108.800 -0.001 0.000 2.346 223 G HA2 0.403 4.364 3.960 0.001 0.000 0.275 223 G HA3 0.403 4.364 3.960 0.001 0.000 0.275 223 G C -0.585 174.317 174.900 0.003 0.000 1.190 223 G CA 0.071 45.172 45.100 0.001 0.000 1.015 223 G HN 0.483 nan 8.290 nan 0.000 0.441 224 L N 0.000 121.224 121.223 0.002 0.000 2.949 224 L HA 0.000 4.341 4.340 0.001 0.000 0.249 224 L CA 0.000 nan 54.840 nan 0.000 0.813 224 L CB 0.000 nan 42.059 nan 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502