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 4ake_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 0.000 176.071 176.300 -0.381 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.238 0.000 0.988 1 M CB 0.000 32.371 32.600 -0.381 0.000 1.302 2 R N 4.776 125.005 120.500 -0.450 0.000 2.393 2 R HA 0.884 5.222 4.340 -0.003 0.000 0.315 2 R C -1.147 174.886 176.300 -0.444 0.000 0.952 2 R CA -0.499 55.078 56.100 -0.871 0.000 0.842 2 R CB 1.629 31.302 30.300 -1.045 0.000 1.163 2 R HN 0.703 nan 8.270 nan 0.000 0.450 3 I N 3.630 123.995 120.570 -0.341 0.000 2.608 3 I HA 0.430 4.598 4.170 -0.003 0.000 0.295 3 I C -0.490 175.635 176.117 0.013 0.000 1.049 3 I CA -0.791 60.443 61.300 -0.110 0.000 1.063 3 I CB 2.339 40.259 38.000 -0.134 0.000 1.248 3 I HN 0.431 nan 8.210 nan 0.000 0.424 4 I N 5.992 126.578 120.570 0.026 0.000 2.378 4 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 4 I C -1.027 175.122 176.117 0.052 0.000 0.992 4 I CA -0.696 60.643 61.300 0.065 0.000 1.154 4 I CB 1.807 39.808 38.000 0.003 0.000 1.315 4 I HN 0.282 nan 8.210 nan 0.000 0.448 5 L N 8.503 129.773 121.223 0.079 0.000 2.277 5 L HA 0.527 4.865 4.340 -0.003 0.000 0.284 5 L C -0.879 176.054 176.870 0.105 0.000 1.028 5 L CA -0.055 54.831 54.840 0.076 0.000 0.835 5 L CB 0.619 42.706 42.059 0.046 0.000 1.215 5 L HN 0.413 nan 8.230 nan 0.000 0.425 6 L N 4.439 125.748 121.223 0.144 0.000 2.331 6 L HA 0.991 5.330 4.340 -0.003 0.000 0.275 6 L C 0.361 177.362 176.870 0.218 0.000 1.022 6 L CA -0.679 54.279 54.840 0.197 0.000 0.812 6 L CB 1.809 44.017 42.059 0.248 0.000 1.257 6 L HN 0.716 nan 8.230 nan 0.000 0.435 7 G N 0.575 109.501 108.800 0.209 0.000 2.556 7 G HA2 0.525 4.483 3.960 -0.003 0.000 0.294 7 G HA3 0.525 4.483 3.960 -0.003 0.000 0.294 7 G C -1.395 173.419 174.900 -0.143 0.000 1.516 7 G CA -0.280 44.901 45.100 0.136 0.000 0.824 7 G HN 0.769 nan 8.290 nan 0.000 0.535 8 A N 1.825 124.421 122.820 -0.374 0.000 2.466 8 A HA 0.663 4.981 4.320 -0.003 0.000 0.238 8 A C -1.786 175.472 177.584 -0.543 0.000 1.074 8 A CA -0.786 50.672 52.037 -0.966 0.000 0.774 8 A CB -0.185 18.466 19.000 -0.582 0.000 1.015 8 A HN 0.494 nan 8.150 nan 0.000 0.498 9 P HA 0.211 nan 4.420 nan 0.000 0.265 9 P C 0.708 177.915 177.300 -0.156 0.000 1.222 9 P CA 1.432 64.389 63.100 -0.238 0.000 0.767 9 P CB 0.459 32.064 31.700 -0.159 0.000 0.801 10 G N 3.338 112.076 108.800 -0.104 0.000 2.159 10 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.227 10 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.227 10 G C 0.930 175.816 174.900 -0.022 0.000 0.986 10 G CA 0.164 45.230 45.100 -0.057 0.000 0.651 10 G HN 0.655 nan 8.290 nan 0.000 0.523 11 A N 0.124 122.933 122.820 -0.019 0.000 2.067 11 A HA 0.523 4.842 4.320 -0.003 0.000 0.217 11 A C 2.580 180.251 177.584 0.145 0.000 1.156 11 A CA 2.097 54.194 52.037 0.100 0.000 0.683 11 A CB -0.482 18.620 19.000 0.170 0.000 0.808 11 A HN 2.472 nan 8.150 nan 0.000 0.455 12 G N 0.046 108.827 108.800 -0.032 0.000 2.171 12 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.238 12 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.238 12 G C 0.632 175.223 174.900 -0.516 0.000 1.039 12 G CA 0.660 45.690 45.100 -0.116 0.000 0.759 12 G HN 0.788 nan 8.290 nan 0.000 0.501 13 K N -0.653 119.261 120.400 -0.810 0.000 2.283 13 K HA 0.162 4.481 4.320 -0.003 0.000 0.202 13 K C 2.423 178.665 176.600 -0.596 0.000 1.048 13 K CA 1.181 56.696 56.287 -1.287 0.000 0.948 13 K CB -0.214 31.850 32.500 -0.727 0.000 0.742 13 K HN 0.513 nan 8.250 nan 0.000 0.458 14 G N 1.938 110.542 108.800 -0.327 0.000 2.471 14 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.219 14 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.219 14 G C 1.639 176.469 174.900 -0.116 0.000 1.125 14 G CA 1.168 46.170 45.100 -0.163 0.000 0.775 14 G HN 0.522 nan 8.290 nan 0.000 0.548 15 T N -1.620 112.848 114.554 -0.144 0.000 2.849 15 T HA -0.109 4.239 4.350 -0.003 0.000 0.270 15 T C 1.965 176.666 174.700 0.001 0.000 1.066 15 T CA 1.354 63.423 62.100 -0.050 0.000 1.130 15 T CB -0.099 68.759 68.868 -0.016 0.000 0.864 15 T HN 0.250 nan 8.240 nan 0.000 0.481 16 Q N 0.044 119.833 119.800 -0.019 0.000 2.319 16 Q HA 0.477 4.815 4.340 -0.003 0.000 0.202 16 Q C 2.349 178.441 176.000 0.153 0.000 0.896 16 Q CA 0.628 56.502 55.803 0.119 0.000 0.942 16 Q CB 0.091 28.934 28.738 0.174 0.000 1.083 16 Q HN 0.724 nan 8.270 nan 0.000 0.510 17 A N 0.893 123.746 122.820 0.055 0.000 1.855 17 A HA -0.200 4.118 4.320 -0.003 0.000 0.215 17 A C 2.076 179.699 177.584 0.065 0.000 1.191 17 A CA 1.226 53.290 52.037 0.045 0.000 0.613 17 A CB -0.405 18.599 19.000 0.007 0.000 0.829 17 A HN 0.293 nan 8.150 nan 0.000 0.442 18 Q N -1.820 118.024 119.800 0.073 0.000 2.135 18 Q HA -0.212 4.126 4.340 -0.003 0.000 0.204 18 Q C 1.828 177.889 176.000 0.101 0.000 0.981 18 Q CA 1.779 57.625 55.803 0.071 0.000 0.856 18 Q CB -0.260 28.518 28.738 0.068 0.000 0.902 18 Q HN 0.735 nan 8.270 nan 0.000 0.425 19 F N 0.673 120.631 119.950 0.013 0.000 2.102 19 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 19 F C 1.704 177.526 175.800 0.038 0.000 1.105 19 F CA 1.297 59.306 58.000 0.015 0.000 1.239 19 F CB -0.268 38.744 39.000 0.020 0.000 0.991 19 F HN -0.007 nan 8.300 nan 0.000 0.474 20 I N -0.144 120.293 120.570 -0.222 0.000 2.252 20 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 20 I C 2.492 178.577 176.117 -0.053 0.000 1.102 20 I CA 1.371 62.555 61.300 -0.194 0.000 1.385 20 I CB -0.454 37.526 38.000 -0.034 0.000 1.064 20 I HN 0.192 nan 8.210 nan 0.000 0.414 21 M N -0.087 119.493 119.600 -0.034 0.000 2.086 21 M HA -0.249 4.230 4.480 -0.003 0.000 0.261 21 M C 2.271 178.543 176.300 -0.047 0.000 1.067 21 M CA 1.842 57.138 55.300 -0.007 0.000 1.116 21 M CB -0.532 32.073 32.600 0.007 0.000 1.348 21 M HN 0.195 nan 8.290 nan 0.000 0.407 22 E N 0.383 120.531 120.200 -0.087 0.000 2.204 22 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 22 E C 1.928 178.404 176.600 -0.206 0.000 0.989 22 E CA 0.997 57.336 56.400 -0.102 0.000 0.824 22 E CB 0.200 29.871 29.700 -0.048 0.000 0.756 22 E HN 0.313 nan 8.360 nan 0.000 0.477 23 K N -0.779 119.390 120.400 -0.385 0.000 2.076 23 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 23 K C 1.077 177.227 176.600 -0.751 0.000 1.051 23 K CA 1.120 57.017 56.287 -0.651 0.000 0.949 23 K CB 0.071 31.940 32.500 -1.051 0.000 0.726 23 K HN 0.122 nan 8.250 nan 0.000 0.443 24 Y N -0.601 119.589 120.300 -0.182 0.000 2.458 24 Y HA 0.312 4.861 4.550 -0.003 0.000 0.254 24 Y C 0.912 176.762 175.900 -0.083 0.000 1.120 24 Y CA 0.084 58.108 58.100 -0.126 0.000 1.282 24 Y CB 0.999 39.374 38.460 -0.141 0.000 1.109 24 Y HN 0.215 nan 8.280 nan 0.000 0.526 25 G N 2.100 110.909 108.800 0.016 0.000 2.298 25 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.287 25 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.287 25 G C -0.112 174.814 174.900 0.044 0.000 1.075 25 G CA 0.490 45.600 45.100 0.016 0.000 0.960 25 G HN 0.523 nan 8.290 nan 0.000 0.502 26 I N -2.650 117.953 120.570 0.054 0.000 2.828 26 I HA 0.891 5.059 4.170 -0.003 0.000 0.302 26 I C -2.514 173.640 176.117 0.061 0.000 1.101 26 I CA -3.142 58.195 61.300 0.061 0.000 1.031 26 I CB 2.753 40.781 38.000 0.046 0.000 1.231 26 I HN -0.027 nan 8.210 nan 0.000 0.427 27 P HA 0.241 nan 4.420 nan 0.000 0.283 27 P C -1.639 175.714 177.300 0.087 0.000 1.271 27 P CA -0.483 62.658 63.100 0.069 0.000 0.841 27 P CB 1.515 33.251 31.700 0.060 0.000 1.122 28 Q N 1.177 121.014 119.800 0.061 0.000 2.256 28 Q HA 0.486 4.824 4.340 -0.003 0.000 0.254 28 Q C -1.054 174.977 176.000 0.052 0.000 0.916 28 Q CA -0.474 55.366 55.803 0.063 0.000 0.932 28 Q CB 0.381 29.142 28.738 0.039 0.000 1.207 28 Q HN 0.382 nan 8.270 nan 0.000 0.426 29 I N 3.082 123.691 120.570 0.064 0.000 2.465 29 I HA 0.347 4.516 4.170 -0.003 0.000 0.291 29 I C -0.651 175.480 176.117 0.023 0.000 1.014 29 I CA -0.665 60.649 61.300 0.022 0.000 1.093 29 I CB 2.109 40.103 38.000 -0.010 0.000 1.267 29 I HN 0.643 nan 8.210 nan 0.000 0.431 30 S N 1.207 116.904 115.700 -0.005 0.000 2.542 30 S HA 0.334 4.802 4.470 -0.003 0.000 0.293 30 S C 0.648 175.216 174.600 -0.054 0.000 1.089 30 S CA -0.328 57.872 58.200 0.001 0.000 0.961 30 S CB 1.728 64.934 63.200 0.011 0.000 1.062 30 S HN 0.769 nan 8.310 nan 0.000 0.483 31 T N -0.406 114.097 114.554 -0.085 0.000 2.867 31 T HA 0.041 4.390 4.350 -0.003 0.000 0.268 31 T C 1.941 176.576 174.700 -0.110 0.000 1.057 31 T CA 1.269 63.261 62.100 -0.181 0.000 1.136 31 T CB -1.149 67.512 68.868 -0.346 0.000 0.874 31 T HN 0.855 nan 8.240 nan 0.000 0.466 32 G N 1.555 110.322 108.800 -0.054 0.000 2.446 32 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 32 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 32 G C 1.373 176.250 174.900 -0.040 0.000 1.168 32 G CA 0.996 46.074 45.100 -0.036 0.000 0.771 32 G HN 0.438 nan 8.290 nan 0.000 0.551 33 D N 0.030 120.409 120.400 -0.036 0.000 2.084 33 D HA -0.101 4.538 4.640 -0.003 0.000 0.194 33 D C 2.387 178.659 176.300 -0.046 0.000 0.990 33 D CA 0.748 54.728 54.000 -0.034 0.000 0.826 33 D CB -0.451 40.333 40.800 -0.027 0.000 0.971 33 D HN 0.227 nan 8.370 nan 0.000 0.453 34 M N 0.020 119.582 119.600 -0.064 0.000 2.146 34 M HA -0.234 4.244 4.480 -0.003 0.000 0.256 34 M C 1.986 178.239 176.300 -0.078 0.000 1.075 34 M CA 1.361 56.612 55.300 -0.082 0.000 1.082 34 M CB -0.015 32.512 32.600 -0.122 0.000 1.355 34 M HN 0.020 nan 8.290 nan 0.000 0.402 35 L N -1.110 120.067 121.223 -0.077 0.000 2.023 35 L HA -0.176 4.163 4.340 -0.003 0.000 0.205 35 L C 2.513 179.355 176.870 -0.046 0.000 1.073 35 L CA 1.195 55.996 54.840 -0.065 0.000 0.745 35 L CB -0.591 41.430 42.059 -0.063 0.000 0.900 35 L HN 0.208 nan 8.230 nan 0.000 0.435 36 R N -0.059 120.418 120.500 -0.039 0.000 2.103 36 R HA -0.202 4.136 4.340 -0.003 0.000 0.242 36 R C 2.336 178.620 176.300 -0.028 0.000 1.142 36 R CA 1.531 57.613 56.100 -0.029 0.000 0.960 36 R CB -0.544 29.742 30.300 -0.024 0.000 0.858 36 R HN 0.397 nan 8.270 nan 0.000 0.439 37 A N 0.925 123.726 122.820 -0.032 0.000 1.897 37 A HA -0.033 4.286 4.320 -0.003 0.000 0.215 37 A C 2.341 179.907 177.584 -0.030 0.000 1.181 37 A CA 1.434 53.453 52.037 -0.029 0.000 0.620 37 A CB -0.529 18.452 19.000 -0.031 0.000 0.821 37 A HN 0.391 nan 8.150 nan 0.000 0.443 38 A N -0.566 122.232 122.820 -0.037 0.000 1.972 38 A HA 0.026 4.344 4.320 -0.003 0.000 0.219 38 A C 2.199 179.766 177.584 -0.029 0.000 1.169 38 A CA 1.725 53.740 52.037 -0.036 0.000 0.635 38 A CB -0.765 18.207 19.000 -0.045 0.000 0.810 38 A HN 0.346 nan 8.150 nan 0.000 0.446 39 V N 0.803 120.701 119.914 -0.028 0.000 2.307 39 V HA -0.242 3.877 4.120 -0.003 0.000 0.245 39 V C 2.607 178.690 176.094 -0.019 0.000 1.045 39 V CA 2.195 64.481 62.300 -0.023 0.000 1.024 39 V CB -0.601 31.209 31.823 -0.022 0.000 0.651 39 V HN 0.691 nan 8.190 nan 0.000 0.449 40 K N 1.586 121.975 120.400 -0.019 0.000 1.988 40 K HA -0.198 4.120 4.320 -0.003 0.000 0.221 40 K C 1.321 177.912 176.600 -0.015 0.000 1.053 40 K CA 2.372 58.649 56.287 -0.016 0.000 0.959 40 K CB -0.647 31.843 32.500 -0.016 0.000 0.728 40 K HN 0.596 nan 8.250 nan 0.000 0.447 41 S N 1.178 116.868 115.700 -0.016 0.000 3.483 41 S HA 0.334 4.802 4.470 -0.003 0.000 0.274 41 S C 0.361 174.952 174.600 -0.016 0.000 1.289 41 S CA -0.350 57.841 58.200 -0.015 0.000 0.938 41 S CB 0.299 63.490 63.200 -0.015 0.000 1.453 41 S HN 0.442 nan 8.310 nan 0.000 0.494 42 G N 3.040 111.831 108.800 -0.014 0.000 2.118 42 G HA2 0.284 4.243 3.960 -0.003 0.000 0.268 42 G HA3 0.284 4.243 3.960 -0.003 0.000 0.268 42 G C 0.244 175.136 174.900 -0.014 0.000 1.006 42 G CA -0.039 45.053 45.100 -0.014 0.000 1.066 42 G HN 0.874 nan 8.290 nan 0.000 0.388 43 S N 1.231 116.921 115.700 -0.017 0.000 2.715 43 S HA 0.533 5.001 4.470 -0.003 0.000 0.307 43 S C 0.954 175.544 174.600 -0.017 0.000 1.119 43 S CA -0.469 57.721 58.200 -0.017 0.000 0.937 43 S CB 2.028 65.216 63.200 -0.020 0.000 1.150 43 S HN 0.524 nan 8.310 nan 0.000 0.521 44 E N 0.363 120.554 120.200 -0.015 0.000 2.035 44 E HA -0.190 4.158 4.350 -0.003 0.000 0.204 44 E C 1.603 178.192 176.600 -0.017 0.000 1.025 44 E CA 1.686 58.077 56.400 -0.015 0.000 0.835 44 E CB -0.680 29.012 29.700 -0.013 0.000 0.764 44 E HN 0.527 nan 8.360 nan 0.000 0.457 45 L N 0.504 121.714 121.223 -0.021 0.000 1.990 45 L HA -0.105 4.233 4.340 -0.003 0.000 0.213 45 L C 2.559 179.412 176.870 -0.028 0.000 1.072 45 L CA 2.337 57.161 54.840 -0.026 0.000 0.755 45 L CB -1.787 40.252 42.059 -0.033 0.000 0.889 45 L HN 0.439 nan 8.230 nan 0.000 0.432 46 G N -1.077 107.706 108.800 -0.028 0.000 2.462 46 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.220 46 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.220 46 G C 1.764 176.651 174.900 -0.022 0.000 1.121 46 G CA 0.471 45.555 45.100 -0.028 0.000 0.758 46 G HN 0.277 nan 8.290 nan 0.000 0.559 47 K N 0.116 120.505 120.400 -0.019 0.000 2.116 47 K HA 0.026 4.345 4.320 -0.003 0.000 0.203 47 K C 2.640 179.231 176.600 -0.015 0.000 1.052 47 K CA 0.677 56.955 56.287 -0.015 0.000 0.952 47 K CB -0.224 32.268 32.500 -0.013 0.000 0.729 47 K HN 0.435 nan 8.250 nan 0.000 0.446 48 Q N 0.189 119.979 119.800 -0.017 0.000 2.119 48 Q HA -0.044 4.294 4.340 -0.003 0.000 0.201 48 Q C 2.123 178.113 176.000 -0.017 0.000 0.972 48 Q CA 1.259 57.053 55.803 -0.016 0.000 0.847 48 Q CB -0.127 28.601 28.738 -0.016 0.000 0.903 48 Q HN 0.254 nan 8.270 nan 0.000 0.433 49 A N 1.996 124.803 122.820 -0.022 0.000 1.855 49 A HA -0.219 4.099 4.320 -0.003 0.000 0.215 49 A C 2.065 179.637 177.584 -0.020 0.000 1.191 49 A CA 1.635 53.657 52.037 -0.024 0.000 0.613 49 A CB -0.507 18.473 19.000 -0.033 0.000 0.829 49 A HN 0.242 nan 8.150 nan 0.000 0.442 50 K N -0.618 119.771 120.400 -0.019 0.000 2.113 50 K HA -0.256 4.062 4.320 -0.003 0.000 0.208 50 K C 1.386 177.978 176.600 -0.013 0.000 1.047 50 K CA 1.934 58.212 56.287 -0.016 0.000 0.928 50 K CB -0.256 32.236 32.500 -0.015 0.000 0.716 50 K HN 0.389 nan 8.250 nan 0.000 0.446 51 D N 0.688 121.080 120.400 -0.012 0.000 2.097 51 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 51 D C 1.998 178.293 176.300 -0.009 0.000 0.984 51 D CA 1.104 55.099 54.000 -0.010 0.000 0.826 51 D CB -0.093 40.701 40.800 -0.009 0.000 0.973 51 D HN 0.275 nan 8.370 nan 0.000 0.460 52 I N 0.582 121.146 120.570 -0.010 0.000 2.163 52 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 52 I C 2.532 178.644 176.117 -0.008 0.000 1.085 52 I CA 0.915 62.210 61.300 -0.008 0.000 1.347 52 I CB -0.158 37.836 38.000 -0.010 0.000 1.044 52 I HN 0.009 nan 8.210 nan 0.000 0.408 53 M N -0.384 119.210 119.600 -0.010 0.000 2.159 53 M HA -0.235 4.243 4.480 -0.003 0.000 0.263 53 M C 1.728 178.024 176.300 -0.007 0.000 1.063 53 M CA 1.611 56.906 55.300 -0.009 0.000 1.110 53 M CB -0.589 32.004 32.600 -0.012 0.000 1.374 53 M HN 0.212 nan 8.290 nan 0.000 0.411 54 D N 0.442 120.838 120.400 -0.008 0.000 2.219 54 D HA -0.021 4.617 4.640 -0.003 0.000 0.205 54 D C 1.595 177.891 176.300 -0.005 0.000 0.970 54 D CA 1.071 55.067 54.000 -0.007 0.000 0.851 54 D CB 0.189 40.985 40.800 -0.007 0.000 0.943 54 D HN 0.322 nan 8.370 nan 0.000 0.488 55 A N -0.209 122.608 122.820 -0.005 0.000 2.251 55 A HA 0.371 4.690 4.320 -0.003 0.000 0.209 55 A C 1.651 179.233 177.584 -0.003 0.000 1.187 55 A CA 0.929 52.964 52.037 -0.004 0.000 0.823 55 A CB -0.121 18.877 19.000 -0.004 0.000 0.846 55 A HN 0.211 nan 8.150 nan 0.000 0.486 56 G N -0.316 108.482 108.800 -0.003 0.000 2.160 56 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.251 56 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.251 56 G C 0.161 175.060 174.900 -0.001 0.000 1.008 56 G CA 0.843 45.941 45.100 -0.002 0.000 0.724 56 G HN 0.619 nan 8.290 nan 0.000 0.514 57 K N -0.874 119.524 120.400 -0.002 0.000 2.106 57 K HA 0.726 5.044 4.320 -0.003 0.000 0.246 57 K C 0.350 176.949 176.600 -0.001 0.000 0.987 57 K CA -0.949 55.337 56.287 -0.001 0.000 0.904 57 K CB 1.800 34.298 32.500 -0.002 0.000 1.071 57 K HN 0.165 nan 8.250 nan 0.000 0.453 58 L N 1.756 122.980 121.223 0.002 0.000 2.350 58 L HA 0.216 4.555 4.340 -0.003 0.000 0.275 58 L C -0.725 176.146 176.870 0.002 0.000 1.099 58 L CA -0.783 54.059 54.840 0.004 0.000 0.808 58 L CB 1.092 43.156 42.059 0.009 0.000 1.149 58 L HN 0.275 nan 8.230 nan 0.000 0.442 59 V N 3.402 123.316 119.914 -0.000 0.000 2.572 59 V HA 0.051 4.169 4.120 -0.003 0.000 0.291 59 V C 0.798 176.894 176.094 0.003 0.000 1.039 59 V CA -0.236 62.061 62.300 -0.005 0.000 1.055 59 V CB 0.727 32.539 31.823 -0.018 0.000 0.969 59 V HN 0.865 nan 8.190 nan 0.000 0.482 60 T N 2.707 117.262 114.554 0.001 0.000 2.940 60 T HA -0.002 4.346 4.350 -0.003 0.000 0.309 60 T C 1.036 175.747 174.700 0.018 0.000 1.056 60 T CA -0.331 61.775 62.100 0.009 0.000 1.137 60 T CB 0.290 69.160 68.868 0.004 0.000 0.976 60 T HN 0.813 nan 8.240 nan 0.000 0.547 61 D N 3.365 123.787 120.400 0.037 0.000 2.265 61 D HA -0.069 4.570 4.640 -0.003 0.000 0.208 61 D C 1.817 178.147 176.300 0.050 0.000 0.977 61 D CA 1.107 55.148 54.000 0.070 0.000 0.871 61 D CB 0.138 40.981 40.800 0.072 0.000 0.925 61 D HN 0.649 nan 8.370 nan 0.000 0.485 62 E N 0.069 120.284 120.200 0.025 0.000 2.072 62 E HA -0.039 4.309 4.350 -0.003 0.000 0.191 62 E C 2.201 178.801 176.600 0.001 0.000 0.985 62 E CA 0.251 56.660 56.400 0.015 0.000 0.801 62 E CB -0.194 29.510 29.700 0.008 0.000 0.750 62 E HN 0.266 nan 8.360 nan 0.000 0.452 63 L N -0.110 121.107 121.223 -0.010 0.000 2.023 63 L HA -0.148 4.191 4.340 -0.003 0.000 0.205 63 L C 2.183 179.021 176.870 -0.053 0.000 1.073 63 L CA 0.830 55.653 54.840 -0.028 0.000 0.745 63 L CB -0.303 41.738 42.059 -0.030 0.000 0.900 63 L HN 0.087 nan 8.230 nan 0.000 0.435 64 V N 0.293 120.166 119.914 -0.068 0.000 2.282 64 V HA -0.358 3.760 4.120 -0.003 0.000 0.249 64 V C 2.410 178.410 176.094 -0.157 0.000 1.057 64 V CA 1.645 63.851 62.300 -0.157 0.000 1.032 64 V CB -0.465 31.234 31.823 -0.208 0.000 0.645 64 V HN 0.339 nan 8.190 nan 0.000 0.447 65 I N 0.237 120.784 120.570 -0.039 0.000 2.361 65 I HA -0.179 3.990 4.170 -0.003 0.000 0.251 65 I C 2.575 178.676 176.117 -0.028 0.000 1.133 65 I CA 1.808 63.112 61.300 0.007 0.000 1.413 65 I CB -1.490 36.554 38.000 0.073 0.000 1.073 65 I HN 0.337 nan 8.210 nan 0.000 0.424 66 A N 0.570 123.369 122.820 -0.035 0.000 1.929 66 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 66 A C 2.363 179.911 177.584 -0.059 0.000 1.176 66 A CA 0.854 52.869 52.037 -0.036 0.000 0.628 66 A CB -0.614 18.369 19.000 -0.027 0.000 0.816 66 A HN 0.359 nan 8.150 nan 0.000 0.444 67 L N -0.571 120.602 121.223 -0.084 0.000 2.141 67 L HA -0.126 4.212 4.340 -0.003 0.000 0.209 67 L C 2.453 179.247 176.870 -0.128 0.000 1.094 67 L CA 0.729 55.508 54.840 -0.102 0.000 0.763 67 L CB -0.306 41.681 42.059 -0.120 0.000 0.908 67 L HN 0.252 nan 8.230 nan 0.000 0.437 68 V N -0.170 119.652 119.914 -0.154 0.000 2.283 68 V HA -0.273 3.845 4.120 -0.003 0.000 0.243 68 V C 2.467 178.472 176.094 -0.149 0.000 1.039 68 V CA 1.691 63.883 62.300 -0.180 0.000 1.016 68 V CB -0.399 31.320 31.823 -0.173 0.000 0.650 68 V HN 0.398 nan 8.190 nan 0.000 0.449 69 K N -0.098 120.247 120.400 -0.092 0.000 2.152 69 K HA -0.251 4.067 4.320 -0.003 0.000 0.206 69 K C 2.193 178.756 176.600 -0.062 0.000 1.048 69 K CA 1.838 58.088 56.287 -0.062 0.000 0.933 69 K CB -0.058 32.427 32.500 -0.025 0.000 0.721 69 K HN 0.601 nan 8.250 nan 0.000 0.447 70 E N 0.217 120.378 120.200 -0.066 0.000 2.046 70 E HA -0.228 4.120 4.350 -0.003 0.000 0.190 70 E C 2.087 178.649 176.600 -0.064 0.000 0.982 70 E CA 0.795 57.163 56.400 -0.054 0.000 0.800 70 E CB 0.008 29.677 29.700 -0.052 0.000 0.756 70 E HN 0.082 nan 8.360 nan 0.000 0.449 71 R N 1.465 121.910 120.500 -0.092 0.000 2.070 71 R HA -0.145 4.193 4.340 -0.003 0.000 0.232 71 R C 2.480 178.719 176.300 -0.101 0.000 1.138 71 R CA 2.075 58.116 56.100 -0.098 0.000 0.936 71 R CB -1.059 29.163 30.300 -0.130 0.000 0.839 71 R HN 0.430 nan 8.270 nan 0.000 0.429 72 I N -1.272 119.199 120.570 -0.165 0.000 3.164 72 I HA 0.066 4.234 4.170 -0.003 0.000 0.278 72 I C 1.509 177.607 176.117 -0.032 0.000 1.320 72 I CA 1.448 62.653 61.300 -0.158 0.000 1.422 72 I CB -0.362 37.425 38.000 -0.355 0.000 1.066 72 I HN 0.151 nan 8.210 nan 0.000 0.503 73 A N 0.095 122.896 122.820 -0.032 0.000 2.251 73 A HA 0.156 4.475 4.320 -0.003 0.000 0.209 73 A C 1.182 178.769 177.584 0.006 0.000 1.187 73 A CA 0.067 52.102 52.037 -0.004 0.000 0.823 73 A CB -0.302 18.691 19.000 -0.012 0.000 0.846 73 A HN 0.636 nan 8.150 nan 0.000 0.486 74 Q N -0.474 119.329 119.800 0.005 0.000 2.199 74 Q HA 0.265 4.603 4.340 -0.003 0.000 0.232 74 Q C 0.479 176.495 176.000 0.026 0.000 0.969 74 Q CA -0.443 55.366 55.803 0.011 0.000 0.925 74 Q CB 0.420 29.159 28.738 0.002 0.000 1.198 74 Q HN 0.388 nan 8.270 nan 0.000 0.494 75 E N 1.216 121.428 120.200 0.021 0.000 2.070 75 E HA -0.268 4.080 4.350 -0.003 0.000 0.197 75 E C 1.173 177.792 176.600 0.032 0.000 1.004 75 E CA 1.957 58.372 56.400 0.024 0.000 0.805 75 E CB -0.336 29.374 29.700 0.016 0.000 0.744 75 E HN 0.690 nan 8.360 nan 0.000 0.451 76 D N 0.022 120.441 120.400 0.031 0.000 2.310 76 D HA -0.104 4.535 4.640 -0.003 0.000 0.212 76 D C 0.757 177.095 176.300 0.064 0.000 0.965 76 D CA 0.563 54.587 54.000 0.039 0.000 0.879 76 D CB -0.633 40.186 40.800 0.032 0.000 0.921 76 D HN 0.257 nan 8.370 nan 0.000 0.510 77 C N 0.313 119.660 119.300 0.078 0.000 2.688 77 C HA 0.375 4.833 4.460 -0.003 0.000 0.297 77 C C 2.152 177.217 174.990 0.125 0.000 1.308 77 C CA -0.850 58.251 59.018 0.138 0.000 1.726 77 C CB -1.696 26.142 27.740 0.163 0.000 1.982 77 C HN 0.295 nan 8.230 nan 0.000 0.604 78 R N 2.009 122.556 120.500 0.078 0.000 2.073 78 R HA -0.086 4.253 4.340 -0.003 0.000 0.234 78 R C 1.701 178.034 176.300 0.056 0.000 1.134 78 R CA 1.551 57.688 56.100 0.061 0.000 0.952 78 R CB -0.068 30.257 30.300 0.042 0.000 0.850 78 R HN 0.431 nan 8.270 nan 0.000 0.433 79 N N -0.502 118.228 118.700 0.051 0.000 2.494 79 N HA 0.064 4.802 4.740 -0.003 0.000 0.182 79 N C 0.528 176.045 175.510 0.012 0.000 1.076 79 N CA 1.150 54.222 53.050 0.037 0.000 0.908 79 N CB 1.048 39.560 38.487 0.042 0.000 0.967 79 N HN 0.468 nan 8.380 nan 0.000 0.449 80 G N -0.217 108.604 108.800 0.035 0.000 2.250 80 G HA2 0.209 4.167 3.960 -0.003 0.000 0.252 80 G HA3 0.209 4.167 3.960 -0.003 0.000 0.252 80 G C -1.711 173.240 174.900 0.085 0.000 1.325 80 G CA -0.438 44.625 45.100 -0.061 0.000 1.091 80 G HN 0.195 nan 8.290 nan 0.000 0.476 81 F N -2.356 117.596 119.950 0.003 0.000 2.770 81 F HA 0.783 5.310 4.527 0.001 0.000 0.313 81 F C -1.428 174.371 175.800 -0.002 0.000 1.154 81 F CA -1.354 56.649 58.000 0.005 0.000 0.923 81 F CB 1.562 40.570 39.000 0.013 0.000 1.301 81 F HN 0.946 nan 8.300 nan 0.000 0.449 82 L N 3.213 124.597 121.223 0.269 0.000 2.353 82 L HA 0.661 4.999 4.340 -0.003 0.000 0.270 82 L C -1.637 175.374 176.870 0.236 0.000 1.003 82 L CA -0.746 54.193 54.840 0.165 0.000 0.862 82 L CB 1.140 43.239 42.059 0.068 0.000 1.221 82 L HN 0.781 nan 8.230 nan 0.000 0.430 83 L N 4.423 125.836 121.223 0.317 0.000 2.283 83 L HA 0.388 4.726 4.340 -0.003 0.000 0.287 83 L C -0.455 176.521 176.870 0.177 0.000 1.073 83 L CA 0.139 55.128 54.840 0.248 0.000 0.822 83 L CB 0.675 42.922 42.059 0.313 0.000 1.186 83 L HN 0.688 nan 8.230 nan 0.000 0.436 84 D N 4.237 124.718 120.400 0.134 0.000 2.339 84 D HA 0.458 5.096 4.640 -0.003 0.000 0.241 84 D C 1.038 177.420 176.300 0.136 0.000 1.183 84 D CA 0.730 54.793 54.000 0.104 0.000 0.859 84 D CB 0.511 41.349 40.800 0.063 0.000 1.067 84 D HN 0.877 nan 8.370 nan 0.000 0.484 85 G N 3.600 112.487 108.800 0.144 0.000 2.273 85 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.280 85 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.280 85 G C -0.261 174.781 174.900 0.236 0.000 1.047 85 G CA 0.297 45.498 45.100 0.168 0.000 0.869 85 G HN 0.487 nan 8.290 nan 0.000 0.502 86 F N 0.663 120.666 119.950 0.088 0.000 2.622 86 F HA 0.580 5.104 4.527 -0.004 0.000 0.318 86 F C -2.412 173.455 175.800 0.112 0.000 1.135 86 F CA -1.872 56.175 58.000 0.078 0.000 1.015 86 F CB 2.255 41.281 39.000 0.044 0.000 1.275 86 F HN -0.005 nan 8.300 nan 0.000 0.457 87 P HA 0.305 nan 4.420 nan 0.000 0.274 87 P C -0.565 176.452 177.300 -0.472 0.000 1.246 87 P CA -0.180 62.265 63.100 -1.092 0.000 0.795 87 P CB 1.361 32.626 31.700 -0.727 0.000 1.006 88 R N -0.754 119.473 120.500 -0.454 0.000 2.335 88 R HA 0.185 4.524 4.340 -0.003 0.000 0.210 88 R C 0.645 176.827 176.300 -0.196 0.000 0.892 88 R CA 0.437 56.426 56.100 -0.186 0.000 1.048 88 R CB 0.283 30.544 30.300 -0.064 0.000 1.067 88 R HN 0.648 nan 8.270 nan 0.000 0.524 89 T N -3.892 110.505 114.554 -0.262 0.000 2.816 89 T HA 0.367 4.716 4.350 -0.003 0.000 0.299 89 T C 0.930 175.426 174.700 -0.340 0.000 1.230 89 T CA -0.833 61.123 62.100 -0.240 0.000 1.007 89 T CB 1.232 69.998 68.868 -0.171 0.000 1.289 89 T HN -0.162 nan 8.240 nan 0.000 0.508 90 I N 0.656 121.014 120.570 -0.353 0.000 2.226 90 I HA 0.001 4.170 4.170 -0.003 0.000 0.245 90 I C -0.875 174.992 176.117 -0.417 0.000 1.100 90 I CA 0.756 61.739 61.300 -0.527 0.000 1.374 90 I CB -1.054 36.705 38.000 -0.402 0.000 1.057 90 I HN 0.501 nan 8.210 nan 0.000 0.413 91 P HA -0.160 nan 4.420 nan 0.000 0.220 91 P C 1.470 178.680 177.300 -0.150 0.000 1.148 91 P CA 1.303 64.307 63.100 -0.160 0.000 0.803 91 P CB 0.009 31.649 31.700 -0.099 0.000 0.782 92 Q N -0.981 118.705 119.800 -0.191 0.000 2.123 92 Q HA -0.046 4.292 4.340 -0.003 0.000 0.199 92 Q C 2.180 178.066 176.000 -0.190 0.000 0.966 92 Q CA 1.404 57.108 55.803 -0.164 0.000 0.845 92 Q CB -0.550 27.997 28.738 -0.320 0.000 0.907 92 Q HN 0.169 nan 8.270 nan 0.000 0.439 93 A N 1.019 123.646 122.820 -0.322 0.000 1.897 93 A HA -0.202 4.116 4.320 -0.003 0.000 0.215 93 A C 1.758 179.256 177.584 -0.143 0.000 1.181 93 A CA 1.517 53.385 52.037 -0.282 0.000 0.620 93 A CB -0.375 18.200 19.000 -0.708 0.000 0.821 93 A HN 0.233 nan 8.150 nan 0.000 0.443 94 D N 0.089 120.359 120.400 -0.216 0.000 2.097 94 D HA -0.073 4.566 4.640 -0.003 0.000 0.195 94 D C 2.241 178.547 176.300 0.011 0.000 0.989 94 D CA 1.533 55.508 54.000 -0.042 0.000 0.827 94 D CB -0.241 40.517 40.800 -0.069 0.000 0.966 94 D HN 0.330 nan 8.370 nan 0.000 0.456 95 A N 0.301 123.116 122.820 -0.008 0.000 1.978 95 A HA -0.173 4.146 4.320 -0.003 0.000 0.220 95 A C 2.324 179.945 177.584 0.062 0.000 1.170 95 A CA 1.333 53.387 52.037 0.029 0.000 0.636 95 A CB -0.499 18.522 19.000 0.035 0.000 0.810 95 A HN 0.247 nan 8.150 nan 0.000 0.448 96 M N -1.092 118.556 119.600 0.080 0.000 2.099 96 M HA -0.123 4.355 4.480 -0.003 0.000 0.262 96 M C 2.289 178.659 176.300 0.115 0.000 1.067 96 M CA 2.029 57.401 55.300 0.120 0.000 1.124 96 M CB -0.190 32.506 32.600 0.160 0.000 1.353 96 M HN 0.500 nan 8.290 nan 0.000 0.410 97 K N 0.481 120.954 120.400 0.123 0.000 2.057 97 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 97 K C 1.589 178.240 176.600 0.085 0.000 1.049 97 K CA 1.705 58.065 56.287 0.121 0.000 0.931 97 K CB -0.001 32.588 32.500 0.148 0.000 0.714 97 K HN 0.320 nan 8.250 nan 0.000 0.440 98 E N -0.178 120.064 120.200 0.069 0.000 2.077 98 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 98 E C 1.540 178.168 176.600 0.047 0.000 0.989 98 E CA 1.054 57.484 56.400 0.051 0.000 0.800 98 E CB -0.057 29.667 29.700 0.040 0.000 0.746 98 E HN 0.452 nan 8.360 nan 0.000 0.452 99 A N 0.070 122.921 122.820 0.052 0.000 2.255 99 A HA 0.199 4.517 4.320 -0.003 0.000 0.206 99 A C 1.612 179.226 177.584 0.051 0.000 1.193 99 A CA 0.814 52.879 52.037 0.045 0.000 0.794 99 A CB -0.697 18.329 19.000 0.044 0.000 0.794 99 A HN 0.354 nan 8.150 nan 0.000 0.481 100 G N -0.792 108.044 108.800 0.060 0.000 2.155 100 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.257 100 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.257 100 G C 0.117 175.068 174.900 0.085 0.000 0.983 100 G CA 0.380 45.519 45.100 0.065 0.000 0.676 100 G HN 0.572 nan 8.290 nan 0.000 0.528 101 I N 1.482 122.113 120.570 0.102 0.000 2.347 101 I HA 0.236 4.404 4.170 -0.003 0.000 0.294 101 I C 0.479 176.701 176.117 0.174 0.000 1.090 101 I CA -0.208 61.177 61.300 0.142 0.000 1.314 101 I CB 0.291 38.371 38.000 0.132 0.000 1.423 101 I HN 0.156 nan 8.210 nan 0.000 0.503 102 N N 4.811 123.613 118.700 0.171 0.000 2.430 102 N HA 0.699 5.438 4.740 -0.003 0.000 0.298 102 N C -0.991 174.598 175.510 0.131 0.000 1.130 102 N CA -0.773 52.359 53.050 0.138 0.000 0.894 102 N CB 2.515 41.050 38.487 0.080 0.000 1.209 102 N HN 0.348 nan 8.380 nan 0.000 0.503 103 V N -1.781 118.175 119.914 0.070 0.000 2.914 103 V HA 0.482 4.600 4.120 -0.003 0.000 0.314 103 V C -0.273 175.769 176.094 -0.086 0.000 1.084 103 V CA -0.653 61.637 62.300 -0.018 0.000 0.963 103 V CB 2.194 34.023 31.823 0.009 0.000 1.025 103 V HN 0.628 nan 8.190 nan 0.000 0.432 104 D N 0.600 120.919 120.400 -0.134 0.000 2.240 104 D HA 0.136 4.774 4.640 -0.003 0.000 0.206 104 D C -0.496 175.522 176.300 -0.470 0.000 0.963 104 D CA 1.775 55.626 54.000 -0.248 0.000 0.863 104 D CB 0.362 41.083 40.800 -0.132 0.000 0.973 104 D HN 0.657 nan 8.370 nan 0.000 0.501 105 Y N -0.469 119.748 120.300 -0.139 0.000 2.504 105 Y HA 0.373 4.920 4.550 -0.004 0.000 0.344 105 Y C -0.544 175.268 175.900 -0.147 0.000 1.023 105 Y CA -0.972 57.050 58.100 -0.129 0.000 1.020 105 Y CB 2.395 40.769 38.460 -0.145 0.000 1.282 105 Y HN -0.418 nan 8.280 nan 0.000 0.454 106 V N 4.808 124.729 119.914 0.012 0.000 2.376 106 V HA 0.414 4.533 4.120 -0.003 0.000 0.287 106 V C -0.685 175.385 176.094 -0.039 0.000 1.015 106 V CA -0.748 61.510 62.300 -0.070 0.000 0.834 106 V CB 1.330 33.028 31.823 -0.208 0.000 1.001 106 V HN 0.550 nan 8.190 nan 0.000 0.428 107 L N 4.451 125.667 121.223 -0.012 0.000 2.280 107 L HA 0.568 4.906 4.340 -0.003 0.000 0.287 107 L C 0.204 177.103 176.870 0.048 0.000 1.023 107 L CA -0.246 54.576 54.840 -0.031 0.000 0.819 107 L CB 1.700 43.773 42.059 0.023 0.000 1.212 107 L HN 0.653 nan 8.230 nan 0.000 0.420 108 E N 3.576 123.775 120.200 -0.001 0.000 2.115 108 E HA 0.188 4.536 4.350 -0.003 0.000 0.282 108 E C -1.344 175.354 176.600 0.163 0.000 0.987 108 E CA -0.694 55.799 56.400 0.155 0.000 0.797 108 E CB 0.958 30.803 29.700 0.240 0.000 1.086 108 E HN 0.381 nan 8.360 nan 0.000 0.397 109 F N 4.516 124.502 119.950 0.059 0.000 2.404 109 F HA 0.169 4.695 4.527 -0.001 0.000 0.359 109 F C -0.216 175.619 175.800 0.058 0.000 1.134 109 F CA -0.474 57.551 58.000 0.041 0.000 1.160 109 F CB 0.623 39.642 39.000 0.032 0.000 1.186 109 F HN 0.402 nan 8.300 nan 0.000 0.526 110 D N 5.163 125.499 120.400 -0.108 0.000 2.317 110 D HA 0.439 5.077 4.640 -0.003 0.000 0.234 110 D C -1.315 174.951 176.300 -0.058 0.000 1.112 110 D CA -0.065 53.927 54.000 -0.014 0.000 0.840 110 D CB 1.190 41.994 40.800 0.008 0.000 1.078 110 D HN 0.216 nan 8.370 nan 0.000 0.486 111 V N 5.681 125.627 119.914 0.053 0.000 2.577 111 V HA 0.432 4.550 4.120 -0.003 0.000 0.303 111 V C -2.094 174.051 176.094 0.085 0.000 1.042 111 V CA -1.750 60.583 62.300 0.055 0.000 0.872 111 V CB 1.889 33.774 31.823 0.103 0.000 0.998 111 V HN 0.552 nan 8.190 nan 0.000 0.423 112 P HA 0.161 nan 4.420 nan 0.000 0.269 112 P C 0.115 177.469 177.300 0.090 0.000 1.209 112 P CA -0.085 63.060 63.100 0.074 0.000 0.776 112 P CB 0.662 32.391 31.700 0.047 0.000 0.876 113 D N 1.071 121.536 120.400 0.108 0.000 2.182 113 D HA -0.163 4.475 4.640 -0.003 0.000 0.201 113 D C 1.529 177.876 176.300 0.078 0.000 0.986 113 D CA 1.293 55.361 54.000 0.114 0.000 0.847 113 D CB -0.088 40.793 40.800 0.133 0.000 0.942 113 D HN 0.423 nan 8.370 nan 0.000 0.467 114 E N -0.112 120.127 120.200 0.065 0.000 2.107 114 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 114 E C 2.154 178.791 176.600 0.063 0.000 0.982 114 E CA 0.319 56.753 56.400 0.057 0.000 0.809 114 E CB -0.168 29.561 29.700 0.048 0.000 0.756 114 E HN 0.263 nan 8.360 nan 0.000 0.459 115 L N 0.432 121.695 121.223 0.066 0.000 2.156 115 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 115 L C 2.303 179.218 176.870 0.074 0.000 1.095 115 L CA 0.968 55.854 54.840 0.077 0.000 0.770 115 L CB -0.463 41.641 42.059 0.075 0.000 0.914 115 L HN 0.072 nan 8.230 nan 0.000 0.439 116 I N -1.859 118.750 120.570 0.064 0.000 2.233 116 I HA -0.231 3.937 4.170 -0.003 0.000 0.243 116 I C 2.335 178.474 176.117 0.037 0.000 1.093 116 I CA 0.627 61.955 61.300 0.046 0.000 1.380 116 I CB -0.287 37.734 38.000 0.035 0.000 1.067 116 I HN -0.031 nan 8.210 nan 0.000 0.413 117 V N 1.075 121.016 119.914 0.045 0.000 2.252 117 V HA -0.359 3.759 4.120 -0.003 0.000 0.249 117 V C 2.122 178.244 176.094 0.047 0.000 1.056 117 V CA 2.247 64.571 62.300 0.041 0.000 1.022 117 V CB -0.733 31.117 31.823 0.045 0.000 0.641 117 V HN 0.421 nan 8.190 nan 0.000 0.445 118 D N -0.134 120.305 120.400 0.064 0.000 2.092 118 D HA -0.170 4.468 4.640 -0.003 0.000 0.193 118 D C 2.369 178.734 176.300 0.108 0.000 0.994 118 D CA 1.376 55.432 54.000 0.094 0.000 0.828 118 D CB -0.381 40.491 40.800 0.119 0.000 0.963 118 D HN 0.403 nan 8.370 nan 0.000 0.450 119 R N -0.115 120.403 120.500 0.030 0.000 2.200 119 R HA -0.017 4.321 4.340 -0.003 0.000 0.234 119 R C 2.159 178.456 176.300 -0.006 0.000 1.127 119 R CA 0.683 56.702 56.100 -0.134 0.000 0.989 119 R CB -0.027 30.200 30.300 -0.121 0.000 0.869 119 R HN 0.317 nan 8.270 nan 0.000 0.459 120 I N -0.673 119.914 120.570 0.029 0.000 2.947 120 I HA -0.112 4.057 4.170 -0.003 0.000 0.263 120 I C 2.279 178.391 176.117 -0.009 0.000 1.130 120 I CA 0.284 61.590 61.300 0.011 0.000 1.448 120 I CB -0.084 37.914 38.000 -0.002 0.000 1.222 120 I HN -0.034 nan 8.210 nan 0.000 0.453 121 V N -0.223 119.690 119.914 -0.002 0.000 2.515 121 V HA -0.005 4.113 4.120 -0.003 0.000 0.250 121 V C 1.643 177.686 176.094 -0.087 0.000 1.058 121 V CA 1.663 63.946 62.300 -0.027 0.000 1.064 121 V CB -1.567 30.253 31.823 -0.005 0.000 0.675 121 V HN 0.376 nan 8.190 nan 0.000 0.461 122 G N 1.239 109.959 108.800 -0.133 0.000 3.581 122 G HA2 0.378 4.336 3.960 -0.003 0.000 0.255 122 G HA3 0.378 4.336 3.960 -0.003 0.000 0.255 122 G C 0.260 174.664 174.900 -0.825 0.000 1.121 122 G CA -0.377 44.505 45.100 -0.363 0.000 1.739 122 G HN 0.658 nan 8.290 nan 0.000 0.646 123 R N 0.423 120.688 120.500 -0.392 0.000 2.476 123 R HA 0.494 4.832 4.340 -0.003 0.000 0.305 123 R C -0.419 175.811 176.300 -0.116 0.000 0.965 123 R CA -0.770 55.166 56.100 -0.273 0.000 0.867 123 R CB 1.150 31.385 30.300 -0.108 0.000 1.176 123 R HN 0.075 nan 8.270 nan 0.000 0.447 124 R N 2.746 123.220 120.500 -0.044 0.000 2.732 124 R HA 0.569 4.907 4.340 -0.003 0.000 0.278 124 R C -0.788 175.575 176.300 0.104 0.000 0.976 124 R CA -0.881 55.245 56.100 0.043 0.000 0.963 124 R CB 2.027 32.377 30.300 0.084 0.000 1.150 124 R HN 0.493 nan 8.270 nan 0.000 0.478 125 V N -1.437 118.540 119.914 0.104 0.000 2.971 125 V HA 0.310 4.428 4.120 -0.003 0.000 0.309 125 V C -0.699 175.478 176.094 0.138 0.000 1.130 125 V CA -1.167 61.190 62.300 0.094 0.000 0.964 125 V CB 1.911 33.742 31.823 0.013 0.000 1.029 125 V HN 0.845 nan 8.190 nan 0.000 0.427 126 H N 3.192 122.317 119.070 0.090 0.000 2.969 126 H HA 0.688 5.242 4.556 -0.003 0.000 0.269 126 H C 1.126 176.478 175.328 0.039 0.000 1.223 126 H CA 0.457 56.562 56.048 0.095 0.000 1.400 126 H CB 1.153 30.992 29.762 0.128 0.000 1.500 126 H HN 1.046 nan 8.280 nan 0.000 0.486 127 A N 6.264 128.893 122.820 -0.319 0.000 1.894 127 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 127 A C -0.165 177.273 177.584 -0.244 0.000 1.237 127 A CA 1.809 53.702 52.037 -0.240 0.000 0.660 127 A CB -1.564 17.323 19.000 -0.187 0.000 0.835 127 A HN 0.705 nan 8.150 nan 0.000 0.461 128 P HA -0.079 nan 4.420 nan 0.000 0.221 128 P C 1.275 178.591 177.300 0.026 0.000 1.145 128 P CA 1.804 64.820 63.100 -0.141 0.000 0.795 128 P CB 0.009 31.662 31.700 -0.080 0.000 0.775 129 S N -3.986 111.791 115.700 0.129 0.000 2.604 129 S HA 0.385 4.854 4.470 -0.003 0.000 0.235 129 S C 1.583 176.227 174.600 0.072 0.000 1.043 129 S CA 0.338 58.628 58.200 0.150 0.000 0.997 129 S CB -0.362 62.983 63.200 0.241 0.000 0.956 129 S HN 0.212 nan 8.310 nan 0.000 0.535 130 G N 2.093 110.920 108.800 0.045 0.000 2.155 130 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 130 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 130 G C 0.047 174.939 174.900 -0.014 0.000 0.983 130 G CA 0.012 45.114 45.100 0.004 0.000 0.676 130 G HN 0.580 nan 8.290 nan 0.000 0.528 131 R N -0.054 120.451 120.500 0.010 0.000 2.421 131 R HA 0.363 4.702 4.340 -0.003 0.000 0.305 131 R C 0.533 176.665 176.300 -0.281 0.000 1.039 131 R CA -0.158 55.865 56.100 -0.127 0.000 1.003 131 R CB 0.881 31.110 30.300 -0.117 0.000 0.959 131 R HN 0.121 nan 8.270 nan 0.000 0.427 132 V N 4.845 124.552 119.914 -0.344 0.000 2.644 132 V HA 0.293 4.411 4.120 -0.003 0.000 0.295 132 V C -0.588 175.162 176.094 -0.573 0.000 1.053 132 V CA -0.228 61.881 62.300 -0.319 0.000 0.987 132 V CB 0.878 32.615 31.823 -0.144 0.000 1.006 132 V HN 0.550 nan 8.190 nan 0.000 0.472 133 Y N 1.770 122.090 120.300 0.033 0.000 2.562 133 Y HA 0.542 5.091 4.550 -0.002 0.000 0.345 133 Y C -0.205 175.715 175.900 0.034 0.000 1.045 133 Y CA -0.933 57.194 58.100 0.044 0.000 1.028 133 Y CB 1.799 40.276 38.460 0.028 0.000 1.297 133 Y HN 0.617 nan 8.280 nan 0.000 0.463 134 H N 2.818 121.987 119.070 0.164 0.000 3.078 134 H HA 0.266 4.820 4.556 -0.004 0.000 0.319 134 H C 0.858 176.251 175.328 0.108 0.000 0.995 134 H CA -0.337 55.741 56.048 0.050 0.000 1.417 134 H CB 1.611 31.301 29.762 -0.121 0.000 1.598 134 H HN 0.670 nan 8.280 nan 0.000 0.515 135 V N 3.726 123.609 119.914 -0.051 0.000 2.311 135 V HA -0.365 3.754 4.120 -0.003 0.000 0.259 135 V C 1.452 177.687 176.094 0.236 0.000 1.086 135 V CA 2.313 64.652 62.300 0.065 0.000 1.078 135 V CB -0.383 31.417 31.823 -0.039 0.000 0.668 135 V HN 0.410 nan 8.190 nan 0.000 0.452 136 K N -0.858 119.836 120.400 0.491 0.000 2.244 136 K HA 0.320 4.639 4.320 -0.003 0.000 0.200 136 K C 1.432 178.333 176.600 0.502 0.000 1.052 136 K CA 0.709 57.274 56.287 0.463 0.000 0.980 136 K CB -0.297 32.509 32.500 0.511 0.000 0.838 136 K HN 0.504 nan 8.250 nan 0.000 0.481 137 F N 2.139 122.212 119.950 0.203 0.000 2.183 137 F HA 0.050 4.576 4.527 -0.002 0.000 0.270 137 F C 0.828 176.693 175.800 0.107 0.000 1.251 137 F CA -0.125 57.908 58.000 0.054 0.000 1.078 137 F CB -0.995 37.950 39.000 -0.091 0.000 0.998 137 F HN 0.007 nan 8.300 nan 0.000 0.526 138 N N 2.662 121.605 118.700 0.405 0.000 2.807 138 N HA 0.147 4.885 4.740 -0.003 0.000 0.259 138 N C -3.008 172.673 175.510 0.284 0.000 1.149 138 N CA -1.351 51.864 53.050 0.276 0.000 1.042 138 N CB -0.148 38.483 38.487 0.240 0.000 1.367 138 N HN 0.156 nan 8.380 nan 0.000 0.516 139 P HA 0.268 nan 4.420 nan 0.000 0.274 139 P C -2.652 174.685 177.300 0.061 0.000 1.246 139 P CA -1.210 61.971 63.100 0.135 0.000 0.795 139 P CB 0.367 32.118 31.700 0.084 0.000 1.006 140 P HA 0.162 nan 4.420 nan 0.000 0.279 140 P C 0.779 177.969 177.300 -0.183 0.000 1.239 140 P CA -0.195 62.640 63.100 -0.441 0.000 0.789 140 P CB 1.079 32.263 31.700 -0.860 0.000 0.933 141 K N 0.941 121.274 120.400 -0.111 0.000 2.089 141 K HA -0.069 4.249 4.320 -0.003 0.000 0.210 141 K C 0.547 177.104 176.600 -0.072 0.000 1.048 141 K CA 1.353 57.608 56.287 -0.054 0.000 0.926 141 K CB -0.428 32.055 32.500 -0.028 0.000 0.714 141 K HN 0.381 nan 8.250 nan 0.000 0.448 142 V N 3.149 122.997 119.914 -0.111 0.000 2.348 142 V HA 0.058 4.177 4.120 -0.003 0.000 0.270 142 V C -0.144 175.879 176.094 -0.119 0.000 1.037 142 V CA -0.923 61.320 62.300 -0.094 0.000 0.872 142 V CB 0.575 32.345 31.823 -0.087 0.000 1.002 142 V HN 0.282 nan 8.190 nan 0.000 0.464 143 E N 3.809 123.960 120.200 -0.081 0.000 2.606 143 E HA 0.263 4.611 4.350 -0.003 0.000 0.248 143 E C 1.144 177.700 176.600 -0.074 0.000 1.005 143 E CA 0.482 56.838 56.400 -0.073 0.000 0.946 143 E CB -0.183 29.492 29.700 -0.041 0.000 0.928 143 E HN 1.184 nan 8.360 nan 0.000 0.494 144 G N 3.209 111.955 108.800 -0.090 0.000 2.162 144 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 144 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 144 G C -0.189 174.669 174.900 -0.071 0.000 0.976 144 G CA 0.478 45.539 45.100 -0.066 0.000 0.655 144 G HN 0.519 nan 8.290 nan 0.000 0.533 145 K N 0.206 120.531 120.400 -0.124 0.000 2.375 145 K HA 0.438 4.757 4.320 -0.003 0.000 0.249 145 K C -1.306 175.177 176.600 -0.195 0.000 0.942 145 K CA -1.022 55.203 56.287 -0.104 0.000 0.806 145 K CB 1.915 34.370 32.500 -0.074 0.000 1.227 145 K HN 0.072 nan 8.250 nan 0.000 0.430 146 D N 1.880 122.232 120.400 -0.081 0.000 2.344 146 D HA 0.031 4.670 4.640 -0.003 0.000 0.253 146 D C 0.314 176.559 176.300 -0.092 0.000 1.255 146 D CA 0.202 54.161 54.000 -0.067 0.000 0.894 146 D CB 0.561 41.302 40.800 -0.099 0.000 1.067 146 D HN 0.284 nan 8.370 nan 0.000 0.492 147 D N 2.714 123.055 120.400 -0.099 0.000 2.191 147 D HA -0.213 4.426 4.640 -0.003 0.000 0.195 147 D C 1.864 178.146 176.300 -0.030 0.000 1.003 147 D CA 1.073 55.041 54.000 -0.053 0.000 0.867 147 D CB -0.203 40.594 40.800 -0.005 0.000 0.926 147 D HN 0.375 nan 8.370 nan 0.000 0.450 148 V N 0.716 120.613 119.914 -0.028 0.000 2.278 148 V HA -0.177 3.941 4.120 -0.003 0.000 0.231 148 V C 2.471 178.525 176.094 -0.066 0.000 1.048 148 V CA 3.116 65.389 62.300 -0.044 0.000 1.015 148 V CB -0.859 30.936 31.823 -0.048 0.000 0.652 148 V HN 0.359 nan 8.190 nan 0.000 0.466 149 T N -2.228 112.252 114.554 -0.123 0.000 2.788 149 T HA 0.128 4.477 4.350 -0.003 0.000 0.268 149 T C 1.834 176.509 174.700 -0.042 0.000 1.044 149 T CA 2.076 64.124 62.100 -0.088 0.000 1.139 149 T CB -0.335 68.455 68.868 -0.129 0.000 0.867 149 T HN 1.854 nan 8.240 nan 0.000 0.454 150 G N 1.208 109.977 108.800 -0.051 0.000 2.279 150 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.223 150 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.223 150 G C -0.077 174.830 174.900 0.012 0.000 1.015 150 G CA -0.015 45.072 45.100 -0.022 0.000 0.621 150 G HN 0.696 nan 8.290 nan 0.000 0.506 151 E N 1.770 122.004 120.200 0.057 0.000 2.502 151 E HA 0.242 4.590 4.350 -0.003 0.000 0.261 151 E C 0.533 177.228 176.600 0.158 0.000 0.974 151 E CA 0.261 56.745 56.400 0.139 0.000 0.936 151 E CB 0.618 30.492 29.700 0.290 0.000 0.926 151 E HN 0.563 nan 8.360 nan 0.000 0.459 152 E N 3.066 123.324 120.200 0.096 0.000 2.414 152 E HA -0.023 4.325 4.350 -0.003 0.000 0.263 152 E C -0.507 176.149 176.600 0.093 0.000 1.000 152 E CA -0.290 56.150 56.400 0.067 0.000 0.914 152 E CB 0.527 30.245 29.700 0.030 0.000 0.948 152 E HN 0.324 nan 8.360 nan 0.000 0.444 153 L N 3.619 124.892 121.223 0.083 0.000 2.417 153 L HA 0.231 4.569 4.340 -0.003 0.000 0.268 153 L C 0.796 177.692 176.870 0.044 0.000 1.158 153 L CA -0.329 54.572 54.840 0.102 0.000 0.819 153 L CB 0.855 42.985 42.059 0.118 0.000 1.112 153 L HN 0.668 nan 8.230 nan 0.000 0.458 154 T N -1.817 112.754 114.554 0.030 0.000 2.927 154 T HA 0.498 4.847 4.350 -0.003 0.000 0.286 154 T C -0.268 174.433 174.700 0.003 0.000 1.040 154 T CA -0.733 61.368 62.100 0.001 0.000 1.010 154 T CB 2.076 70.930 68.868 -0.023 0.000 1.177 154 T HN 0.537 nan 8.240 nan 0.000 0.546 155 T N -0.200 114.348 114.554 -0.009 0.000 2.885 155 T HA 0.496 4.844 4.350 -0.003 0.000 0.285 155 T C -0.442 174.247 174.700 -0.017 0.000 1.019 155 T CA -0.918 61.173 62.100 -0.015 0.000 1.010 155 T CB 1.199 70.055 68.868 -0.020 0.000 1.022 155 T HN 0.739 nan 8.240 nan 0.000 0.466 156 R N 2.644 123.133 120.500 -0.019 0.000 2.390 156 R HA 0.256 4.594 4.340 -0.003 0.000 0.291 156 R C 1.202 177.493 176.300 -0.016 0.000 1.070 156 R CA -0.516 55.572 56.100 -0.018 0.000 1.014 156 R CB 0.703 30.991 30.300 -0.019 0.000 1.007 156 R HN 0.648 nan 8.270 nan 0.000 0.466 157 K N 2.879 123.270 120.400 -0.014 0.000 2.127 157 K HA -0.210 4.108 4.320 -0.003 0.000 0.208 157 K C 0.587 177.182 176.600 -0.008 0.000 1.047 157 K CA 2.430 58.711 56.287 -0.010 0.000 0.927 157 K CB -0.045 32.449 32.500 -0.009 0.000 0.716 157 K HN 0.651 nan 8.250 nan 0.000 0.450 158 D N 0.275 120.669 120.400 -0.010 0.000 2.219 158 D HA -0.107 4.531 4.640 -0.003 0.000 0.205 158 D C 0.574 176.869 176.300 -0.008 0.000 0.970 158 D CA 1.200 55.195 54.000 -0.008 0.000 0.851 158 D CB -0.079 40.715 40.800 -0.009 0.000 0.943 158 D HN 0.302 nan 8.370 nan 0.000 0.488 159 D N 0.636 121.028 120.400 -0.012 0.000 2.325 159 D HA -0.008 4.630 4.640 -0.003 0.000 0.234 159 D C 0.027 176.320 176.300 -0.011 0.000 1.122 159 D CA 0.134 54.126 54.000 -0.014 0.000 0.850 159 D CB -0.207 40.579 40.800 -0.023 0.000 0.921 159 D HN 0.343 nan 8.370 nan 0.000 0.513 160 Q N 0.771 120.567 119.800 -0.006 0.000 2.297 160 Q HA 0.025 4.363 4.340 -0.003 0.000 0.267 160 Q C 1.204 177.206 176.000 0.003 0.000 1.006 160 Q CA -0.015 55.786 55.803 -0.003 0.000 0.896 160 Q CB 1.372 30.109 28.738 -0.001 0.000 1.186 160 Q HN 0.204 nan 8.270 nan 0.000 0.392 161 E N 3.042 123.245 120.200 0.005 0.000 2.197 161 E HA -0.354 3.994 4.350 -0.003 0.000 0.205 161 E C 1.489 178.099 176.600 0.016 0.000 1.029 161 E CA 1.942 58.349 56.400 0.012 0.000 0.828 161 E CB 0.222 29.930 29.700 0.013 0.000 0.737 161 E HN 0.723 nan 8.360 nan 0.000 0.464 162 E N -0.790 119.418 120.200 0.014 0.000 2.015 162 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 162 E C 1.959 178.570 176.600 0.019 0.000 0.991 162 E CA 1.862 58.272 56.400 0.017 0.000 0.802 162 E CB -0.069 29.639 29.700 0.013 0.000 0.759 162 E HN 0.246 nan 8.360 nan 0.000 0.447 163 T N 0.825 115.388 114.554 0.014 0.000 2.720 163 T HA -0.147 4.201 4.350 -0.003 0.000 0.268 163 T C 1.972 176.682 174.700 0.017 0.000 1.037 163 T CA 1.415 63.523 62.100 0.014 0.000 1.144 163 T CB -0.278 68.595 68.868 0.008 0.000 0.864 163 T HN 0.032 nan 8.240 nan 0.000 0.444 164 V N 1.444 121.367 119.914 0.015 0.000 2.343 164 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 164 V C 2.623 178.735 176.094 0.030 0.000 1.051 164 V CA 1.589 63.899 62.300 0.017 0.000 1.036 164 V CB -0.543 31.288 31.823 0.013 0.000 0.654 164 V HN 0.401 nan 8.190 nan 0.000 0.451 165 R N -0.255 120.267 120.500 0.036 0.000 2.189 165 R HA -0.097 4.241 4.340 -0.003 0.000 0.223 165 R C 2.333 178.668 176.300 0.058 0.000 1.092 165 R CA 0.944 57.074 56.100 0.050 0.000 0.989 165 R CB -0.192 30.136 30.300 0.045 0.000 0.876 165 R HN 0.511 nan 8.270 nan 0.000 0.457 166 K N 0.231 120.659 120.400 0.046 0.000 2.031 166 K HA -0.034 4.284 4.320 -0.003 0.000 0.205 166 K C 2.145 178.780 176.600 0.058 0.000 1.049 166 K CA 0.800 57.116 56.287 0.049 0.000 0.939 166 K CB 0.000 32.522 32.500 0.036 0.000 0.717 166 K HN 0.047 nan 8.250 nan 0.000 0.438 167 R N 0.863 121.392 120.500 0.049 0.000 2.096 167 R HA -0.148 4.190 4.340 -0.003 0.000 0.240 167 R C 2.334 178.682 176.300 0.081 0.000 1.139 167 R CA 1.436 57.568 56.100 0.053 0.000 0.952 167 R CB -0.508 29.808 30.300 0.026 0.000 0.854 167 R HN 0.178 nan 8.270 nan 0.000 0.436 168 L N 0.348 121.617 121.223 0.076 0.000 1.994 168 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 168 L C 2.654 179.651 176.870 0.213 0.000 1.071 168 L CA 1.387 56.295 54.840 0.113 0.000 0.745 168 L CB -0.894 41.248 42.059 0.138 0.000 0.892 168 L HN 0.164 nan 8.230 nan 0.000 0.431 169 V N -1.777 118.247 119.914 0.184 0.000 2.287 169 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 169 V C 2.283 178.467 176.094 0.150 0.000 1.053 169 V CA 2.189 64.598 62.300 0.183 0.000 1.027 169 V CB -0.873 31.017 31.823 0.112 0.000 0.646 169 V HN 0.575 nan 8.190 nan 0.000 0.447 170 E N -0.110 120.156 120.200 0.110 0.000 2.058 170 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 170 E C 2.151 178.789 176.600 0.065 0.000 0.997 170 E CA 1.871 58.316 56.400 0.075 0.000 0.801 170 E CB -0.586 29.154 29.700 0.065 0.000 0.746 170 E HN 0.801 nan 8.360 nan 0.000 0.450 171 Y N 0.711 120.992 120.300 -0.032 0.000 2.128 171 Y HA -0.299 4.247 4.550 -0.007 0.000 0.284 171 Y C 2.287 178.136 175.900 -0.084 0.000 1.154 171 Y CA 2.356 60.401 58.100 -0.091 0.000 1.149 171 Y CB -0.322 38.028 38.460 -0.184 0.000 0.976 171 Y HN 0.222 nan 8.280 nan 0.000 0.505 172 H N 0.590 119.703 119.070 0.072 0.000 2.389 172 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 172 H C 2.190 177.466 175.328 -0.087 0.000 1.081 172 H CA 1.859 57.899 56.048 -0.014 0.000 1.345 172 H CB -0.394 29.438 29.762 0.118 0.000 1.393 172 H HN 0.696 nan 8.280 nan 0.000 0.520 173 Q N -0.350 119.491 119.800 0.067 0.000 2.224 173 Q HA -0.080 4.258 4.340 -0.003 0.000 0.203 173 Q C 2.071 178.040 176.000 -0.050 0.000 0.970 173 Q CA 1.008 56.819 55.803 0.014 0.000 0.865 173 Q CB -0.119 28.632 28.738 0.022 0.000 0.922 173 Q HN 0.345 nan 8.270 nan 0.000 0.445 174 M N 0.583 120.118 119.600 -0.109 0.000 2.193 174 M HA -0.044 4.434 4.480 -0.003 0.000 0.265 174 M C 1.417 177.594 176.300 -0.205 0.000 1.071 174 M CA 1.491 56.701 55.300 -0.150 0.000 1.140 174 M CB 0.159 32.657 32.600 -0.170 0.000 1.369 174 M HN 0.259 nan 8.290 nan 0.000 0.423 175 T N 0.209 114.571 114.554 -0.319 0.000 3.054 175 T HA 0.160 4.509 4.350 -0.003 0.000 0.259 175 T C 1.789 176.421 174.700 -0.113 0.000 1.092 175 T CA 0.764 62.687 62.100 -0.295 0.000 1.121 175 T CB -0.058 68.434 68.868 -0.627 0.000 0.912 175 T HN 0.383 nan 8.240 nan 0.000 0.489 176 A N 3.089 125.873 122.820 -0.060 0.000 1.873 176 A HA -0.078 4.241 4.320 -0.003 0.000 0.218 176 A C 0.446 178.016 177.584 -0.024 0.000 1.193 176 A CA 1.450 53.485 52.037 -0.003 0.000 0.629 176 A CB -1.600 17.406 19.000 0.010 0.000 0.826 176 A HN 0.408 nan 8.150 nan 0.000 0.447 177 P HA -0.105 nan 4.420 nan 0.000 0.219 177 P C 1.628 178.893 177.300 -0.059 0.000 1.150 177 P CA 0.951 64.022 63.100 -0.049 0.000 0.814 177 P CB -0.144 31.520 31.700 -0.059 0.000 0.787 178 L N -0.308 120.858 121.223 -0.094 0.000 2.046 178 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 178 L C 2.359 179.212 176.870 -0.027 0.000 1.077 178 L CA 1.708 56.467 54.840 -0.136 0.000 0.747 178 L CB -1.109 40.867 42.059 -0.138 0.000 0.896 178 L HN -0.201 nan 8.230 nan 0.000 0.432 179 I N -0.246 120.336 120.570 0.020 0.000 2.226 179 I HA -0.185 3.984 4.170 -0.003 0.000 0.245 179 I C 2.553 178.600 176.117 -0.115 0.000 1.100 179 I CA 1.498 62.807 61.300 0.015 0.000 1.374 179 I CB -2.256 35.772 38.000 0.047 0.000 1.057 179 I HN 0.387 nan 8.210 nan 0.000 0.413 180 G N -0.445 108.311 108.800 -0.073 0.000 2.408 180 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.217 180 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.217 180 G C 1.765 176.610 174.900 -0.092 0.000 1.150 180 G CA 0.627 45.674 45.100 -0.089 0.000 0.776 180 G HN 0.397 nan 8.290 nan 0.000 0.542 181 Y N 0.373 120.544 120.300 -0.216 0.000 2.114 181 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 181 Y C 2.568 178.308 175.900 -0.265 0.000 1.143 181 Y CA 1.645 59.581 58.100 -0.273 0.000 1.135 181 Y CB -0.288 37.931 38.460 -0.401 0.000 0.980 181 Y HN 0.207 nan 8.280 nan 0.000 0.499 182 Y N 0.258 120.555 120.300 -0.004 0.000 2.200 182 Y HA -0.197 4.350 4.550 -0.005 0.000 0.290 182 Y C 2.843 178.593 175.900 -0.251 0.000 1.137 182 Y CA 1.490 59.528 58.100 -0.103 0.000 1.163 182 Y CB -1.035 37.450 38.460 0.041 0.000 0.988 182 Y HN 0.131 nan 8.280 nan 0.000 0.518 183 S N -0.118 115.417 115.700 -0.275 0.000 2.383 183 S HA -0.210 4.258 4.470 -0.003 0.000 0.229 183 S C 1.909 176.437 174.600 -0.120 0.000 1.030 183 S CA 1.525 59.563 58.200 -0.269 0.000 1.002 183 S CB -0.239 62.781 63.200 -0.300 0.000 0.829 183 S HN 0.442 nan 8.310 nan 0.000 0.467 184 K N 0.659 120.965 120.400 -0.157 0.000 2.167 184 K HA 0.033 4.351 4.320 -0.003 0.000 0.203 184 K C 2.115 178.621 176.600 -0.157 0.000 1.052 184 K CA 0.661 56.860 56.287 -0.147 0.000 0.956 184 K CB -0.032 32.366 32.500 -0.170 0.000 0.735 184 K HN 0.199 nan 8.250 nan 0.000 0.451 185 E N 0.807 120.879 120.200 -0.214 0.000 2.118 185 E HA -0.187 4.162 4.350 -0.003 0.000 0.195 185 E C 1.975 178.541 176.600 -0.058 0.000 0.992 185 E CA 1.223 57.524 56.400 -0.166 0.000 0.804 185 E CB -0.128 29.502 29.700 -0.117 0.000 0.741 185 E HN 0.292 nan 8.360 nan 0.000 0.458 186 A N 1.263 124.076 122.820 -0.012 0.000 1.873 186 A HA -0.199 4.119 4.320 -0.003 0.000 0.215 186 A C 2.062 179.641 177.584 -0.008 0.000 1.186 186 A CA 1.499 53.545 52.037 0.015 0.000 0.616 186 A CB -0.462 18.590 19.000 0.087 0.000 0.823 186 A HN 0.201 nan 8.150 nan 0.000 0.442 187 E N -0.401 119.787 120.200 -0.020 0.000 2.110 187 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 187 E C 2.216 178.797 176.600 -0.032 0.000 0.988 187 E CA 0.901 57.287 56.400 -0.023 0.000 0.804 187 E CB -0.240 29.440 29.700 -0.033 0.000 0.745 187 E HN 0.624 nan 8.360 nan 0.000 0.458 188 A N 0.020 122.811 122.820 -0.047 0.000 2.015 188 A HA 0.039 4.357 4.320 -0.003 0.000 0.219 188 A C 1.924 179.486 177.584 -0.037 0.000 1.163 188 A CA 1.396 53.404 52.037 -0.048 0.000 0.646 188 A CB -0.356 18.602 19.000 -0.069 0.000 0.806 188 A HN 0.396 nan 8.150 nan 0.000 0.448 189 G N -1.284 107.495 108.800 -0.035 0.000 2.159 189 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.227 189 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.227 189 G C 0.502 175.379 174.900 -0.038 0.000 0.986 189 G CA 0.452 45.532 45.100 -0.034 0.000 0.651 189 G HN 0.433 nan 8.290 nan 0.000 0.523 190 N N -0.134 118.546 118.700 -0.034 0.000 2.446 190 N HA 0.161 4.900 4.740 -0.003 0.000 0.179 190 N C 0.877 176.369 175.510 -0.030 0.000 1.054 190 N CA 1.533 54.569 53.050 -0.024 0.000 0.905 190 N CB 0.493 38.973 38.487 -0.011 0.000 0.973 190 N HN 0.618 nan 8.380 nan 0.000 0.448 191 T N -0.751 113.776 114.554 -0.046 0.000 2.693 191 T HA 0.418 4.766 4.350 -0.003 0.000 0.304 191 T C -1.821 172.809 174.700 -0.117 0.000 1.471 191 T CA -0.660 61.384 62.100 -0.092 0.000 0.993 191 T CB 0.952 69.801 68.868 -0.032 0.000 1.554 191 T HN -0.270 nan 8.240 nan 0.000 0.496 192 K N 1.058 121.328 120.400 -0.216 0.000 2.324 192 K HA 0.664 4.983 4.320 -0.003 0.000 0.253 192 K C -1.761 174.838 176.600 -0.002 0.000 0.932 192 K CA -0.621 55.569 56.287 -0.163 0.000 0.799 192 K CB 1.556 33.814 32.500 -0.402 0.000 1.154 192 K HN 0.533 nan 8.250 nan 0.000 0.425 193 Y N 1.020 121.315 120.300 -0.009 0.000 2.409 193 Y HA 0.737 5.285 4.550 -0.004 0.000 0.343 193 Y C -1.434 174.514 175.900 0.079 0.000 0.973 193 Y CA -0.874 57.249 58.100 0.039 0.000 1.064 193 Y CB 1.640 40.136 38.460 0.059 0.000 1.207 193 Y HN 0.640 nan 8.280 nan 0.000 0.452 194 A N 5.604 127.959 122.820 -0.776 0.000 2.488 194 A HA 0.597 4.916 4.320 -0.003 0.000 0.298 194 A C -1.713 175.537 177.584 -0.555 0.000 1.044 194 A CA -1.014 50.719 52.037 -0.506 0.000 0.693 194 A CB 1.387 20.297 19.000 -0.150 0.000 1.272 194 A HN 0.715 nan 8.150 nan 0.000 0.402 195 K N 1.092 121.290 120.400 -0.337 0.000 2.143 195 K HA 0.649 4.967 4.320 -0.003 0.000 0.272 195 K C -1.235 175.295 176.600 -0.117 0.000 1.001 195 K CA -0.167 56.023 56.287 -0.161 0.000 0.915 195 K CB 1.385 33.871 32.500 -0.022 0.000 1.047 195 K HN 0.438 nan 8.250 nan 0.000 0.458 196 V N 3.972 123.812 119.914 -0.123 0.000 2.407 196 V HA 0.128 4.247 4.120 -0.003 0.000 0.291 196 V C -0.924 174.984 176.094 -0.309 0.000 1.018 196 V CA -0.978 61.213 62.300 -0.182 0.000 0.842 196 V CB 1.444 33.181 31.823 -0.143 0.000 0.996 196 V HN 0.840 nan 8.190 nan 0.000 0.426 197 D N 4.175 124.434 120.400 -0.236 0.000 2.342 197 D HA 0.170 4.808 4.640 -0.003 0.000 0.260 197 D C 1.120 177.204 176.300 -0.360 0.000 1.278 197 D CA 0.309 54.170 54.000 -0.231 0.000 0.910 197 D CB 1.401 42.122 40.800 -0.131 0.000 1.079 197 D HN 0.666 nan 8.370 nan 0.000 0.496 198 G N 2.423 110.897 108.800 -0.543 0.000 3.383 198 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.251 198 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.251 198 G C 1.258 176.038 174.900 -0.201 0.000 1.203 198 G CA 0.453 45.160 45.100 -0.656 0.000 0.852 198 G HN 0.552 nan 8.290 nan 0.000 0.531 199 T N -2.102 112.368 114.554 -0.138 0.000 3.051 199 T HA 0.216 4.564 4.350 -0.003 0.000 0.255 199 T C 1.137 175.808 174.700 -0.049 0.000 1.085 199 T CA -0.041 62.027 62.100 -0.054 0.000 1.109 199 T CB 0.251 69.095 68.868 -0.041 0.000 0.921 199 T HN 0.171 nan 8.240 nan 0.000 0.488 200 K N 2.722 123.077 120.400 -0.073 0.000 2.336 200 K HA 0.255 4.574 4.320 -0.003 0.000 0.262 200 K C -2.385 174.190 176.600 -0.041 0.000 0.992 200 K CA -1.578 54.673 56.287 -0.059 0.000 0.927 200 K CB -0.042 32.416 32.500 -0.070 0.000 0.956 200 K HN 0.226 nan 8.250 nan 0.000 0.495 201 P HA -0.050 nan 4.420 nan 0.000 0.268 201 P C 0.854 178.134 177.300 -0.033 0.000 1.205 201 P CA -0.072 63.005 63.100 -0.037 0.000 0.771 201 P CB 0.666 32.338 31.700 -0.046 0.000 0.858 202 V N 2.854 122.757 119.914 -0.018 0.000 2.363 202 V HA -0.335 3.783 4.120 -0.003 0.000 0.254 202 V C 2.563 178.614 176.094 -0.072 0.000 1.074 202 V CA 2.832 65.121 62.300 -0.018 0.000 1.069 202 V CB -1.698 30.120 31.823 -0.009 0.000 0.659 202 V HN 0.710 nan 8.190 nan 0.000 0.455 203 A N -1.161 121.612 122.820 -0.078 0.000 2.015 203 A HA -0.212 4.107 4.320 -0.003 0.000 0.219 203 A C 2.291 179.808 177.584 -0.111 0.000 1.163 203 A CA 1.714 53.686 52.037 -0.108 0.000 0.646 203 A CB -0.365 18.586 19.000 -0.081 0.000 0.806 203 A HN 0.621 nan 8.150 nan 0.000 0.448 204 E N -0.420 119.732 120.200 -0.081 0.000 2.170 204 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 204 E C 1.812 178.367 176.600 -0.076 0.000 0.981 204 E CA 0.780 57.136 56.400 -0.072 0.000 0.830 204 E CB 0.072 29.738 29.700 -0.057 0.000 0.775 204 E HN 0.372 nan 8.360 nan 0.000 0.470 205 V N 1.153 121.024 119.914 -0.071 0.000 2.307 205 V HA -0.252 3.866 4.120 -0.003 0.000 0.245 205 V C 2.511 178.561 176.094 -0.073 0.000 1.045 205 V CA 2.019 64.290 62.300 -0.049 0.000 1.024 205 V CB -0.557 31.278 31.823 0.020 0.000 0.651 205 V HN 0.238 nan 8.190 nan 0.000 0.449 206 R N 0.324 120.712 120.500 -0.186 0.000 2.096 206 R HA -0.213 4.125 4.340 -0.003 0.000 0.240 206 R C 2.282 178.417 176.300 -0.274 0.000 1.139 206 R CA 1.877 57.701 56.100 -0.459 0.000 0.952 206 R CB -0.495 29.386 30.300 -0.698 0.000 0.854 206 R HN 0.497 nan 8.270 nan 0.000 0.436 207 A N 0.880 123.601 122.820 -0.165 0.000 1.933 207 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 207 A C 1.659 179.230 177.584 -0.022 0.000 1.175 207 A CA 1.789 53.782 52.037 -0.074 0.000 0.628 207 A CB -0.448 18.514 19.000 -0.063 0.000 0.814 207 A HN 0.388 nan 8.150 nan 0.000 0.444 208 D N 0.227 120.609 120.400 -0.029 0.000 2.117 208 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 208 D C 1.958 178.272 176.300 0.024 0.000 0.987 208 D CA 1.166 55.160 54.000 -0.009 0.000 0.829 208 D CB -0.329 40.454 40.800 -0.028 0.000 0.961 208 D HN 0.478 nan 8.370 nan 0.000 0.460 209 L N 0.833 122.096 121.223 0.068 0.000 2.093 209 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 209 L C 2.304 179.268 176.870 0.156 0.000 1.085 209 L CA 1.012 55.932 54.840 0.134 0.000 0.755 209 L CB -0.415 41.829 42.059 0.309 0.000 0.904 209 L HN 0.004 nan 8.230 nan 0.000 0.435 210 E N 0.532 120.854 120.200 0.203 0.000 2.110 210 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 210 E C 2.145 178.798 176.600 0.089 0.000 0.988 210 E CA 1.085 57.596 56.400 0.185 0.000 0.804 210 E CB 0.006 29.815 29.700 0.182 0.000 0.745 210 E HN 0.475 nan 8.360 nan 0.000 0.458 211 K N 0.470 120.904 120.400 0.057 0.000 2.097 211 K HA -0.066 4.252 4.320 -0.003 0.000 0.205 211 K C 2.071 178.688 176.600 0.028 0.000 1.050 211 K CA 0.888 57.196 56.287 0.036 0.000 0.938 211 K CB 0.002 32.515 32.500 0.022 0.000 0.718 211 K HN 0.085 nan 8.250 nan 0.000 0.442 212 I N 0.689 121.264 120.570 0.008 0.000 2.286 212 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 212 I C 1.846 177.900 176.117 -0.105 0.000 1.104 212 I CA 1.178 62.467 61.300 -0.019 0.000 1.397 212 I CB -0.003 37.968 38.000 -0.048 0.000 1.072 212 I HN 0.078 nan 8.210 nan 0.000 0.417 213 L N -0.297 120.813 121.223 -0.189 0.000 2.477 213 L HA 0.332 4.670 4.340 -0.003 0.000 0.220 213 L C 1.001 177.844 176.870 -0.045 0.000 1.106 213 L CA 0.230 54.856 54.840 -0.357 0.000 0.851 213 L CB -0.366 41.467 42.059 -0.376 0.000 0.994 213 L HN 0.429 nan 8.230 nan 0.000 0.462 214 G N 0.000 108.830 108.800 0.050 0.000 5.446 214 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 214 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 214 G CA 0.000 45.152 45.100 0.087 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925