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 1zho_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWXDF DAVVATPDVX GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTXGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.901 177.300 -0.665 0.000 1.155 1 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 1 P CB 0.000 31.468 31.700 -0.386 0.000 0.726 2 K N 2.536 122.692 120.400 -0.407 0.000 2.366 2 K HA 0.148 4.459 4.320 -0.015 0.000 0.279 2 K C -0.195 176.179 176.600 -0.377 0.000 1.098 2 K CA 0.607 56.711 56.287 -0.304 0.000 1.087 2 K CB -0.331 32.073 32.500 -0.161 0.000 0.901 2 K HN 0.304 nan 8.250 nan 0.000 0.463 3 H N 1.465 120.481 119.070 -0.090 0.000 2.544 3 H HA 0.405 4.953 4.556 -0.015 0.000 0.342 3 H C 0.571 175.884 175.328 -0.024 0.000 1.185 3 H CA -0.511 55.458 56.048 -0.132 0.000 1.264 3 H CB 1.497 31.152 29.762 -0.179 0.000 1.607 3 H HN 0.766 nan 8.280 nan 0.000 0.550 4 G N -0.269 108.620 108.800 0.149 0.000 2.562 4 G HA2 0.156 4.107 3.960 -0.015 0.000 0.275 4 G HA3 0.156 4.107 3.960 -0.015 0.000 0.275 4 G C 0.907 175.896 174.900 0.148 0.000 1.196 4 G CA -0.570 44.600 45.100 0.116 0.000 0.908 4 G HN 0.640 nan 8.290 nan 0.000 0.524 5 K N -0.095 120.364 120.400 0.098 0.000 2.097 5 K HA -0.125 4.187 4.320 -0.015 0.000 0.206 5 K C 2.167 178.817 176.600 0.083 0.000 1.049 5 K CA 0.921 57.258 56.287 0.084 0.000 0.933 5 K CB -0.084 32.448 32.500 0.053 0.000 0.717 5 K HN 0.444 nan 8.250 nan 0.000 0.442 6 R N 0.471 121.022 120.500 0.084 0.000 2.096 6 R HA -0.240 4.092 4.340 -0.015 0.000 0.240 6 R C 2.232 178.577 176.300 0.075 0.000 1.139 6 R CA 1.914 58.054 56.100 0.068 0.000 0.952 6 R CB -0.451 29.893 30.300 0.073 0.000 0.854 6 R HN 0.453 nan 8.270 nan 0.000 0.436 7 Y N 0.672 120.963 120.300 -0.016 0.000 2.286 7 Y HA -0.047 4.494 4.550 -0.015 0.000 0.293 7 Y C 2.256 178.120 175.900 -0.061 0.000 1.124 7 Y CA 1.307 59.371 58.100 -0.060 0.000 1.178 7 Y CB 0.055 38.457 38.460 -0.097 0.000 1.010 7 Y HN -0.008 nan 8.280 nan 0.000 0.536 8 R N 0.055 120.673 120.500 0.196 0.000 2.127 8 R HA -0.185 4.147 4.340 -0.015 0.000 0.238 8 R C 2.380 178.667 176.300 -0.022 0.000 1.134 8 R CA 1.024 57.191 56.100 0.112 0.000 0.975 8 R CB -0.458 29.924 30.300 0.135 0.000 0.865 8 R HN 0.466 nan 8.270 nan 0.000 0.447 9 A N 1.154 123.956 122.820 -0.030 0.000 1.872 9 A HA -0.087 4.224 4.320 -0.015 0.000 0.214 9 A C 2.135 179.650 177.584 -0.115 0.000 1.187 9 A CA 0.894 52.899 52.037 -0.053 0.000 0.614 9 A CB -0.463 18.521 19.000 -0.027 0.000 0.826 9 A HN 0.165 nan 8.150 nan 0.000 0.442 10 L N -0.327 120.780 121.223 -0.193 0.000 2.127 10 L HA -0.210 4.121 4.340 -0.015 0.000 0.211 10 L C 2.485 179.188 176.870 -0.279 0.000 1.089 10 L CA 0.921 55.610 54.840 -0.252 0.000 0.757 10 L CB -0.715 41.134 42.059 -0.350 0.000 0.899 10 L HN 0.387 nan 8.230 nan 0.000 0.434 11 L N -0.208 120.812 121.223 -0.338 0.000 2.042 11 L HA -0.226 4.105 4.340 -0.015 0.000 0.210 11 L C 2.407 179.208 176.870 -0.116 0.000 1.076 11 L CA 1.418 56.110 54.840 -0.246 0.000 0.749 11 L CB -0.536 41.411 42.059 -0.188 0.000 0.893 11 L HN 0.337 nan 8.230 nan 0.000 0.432 12 E N 0.005 120.154 120.200 -0.086 0.000 2.338 12 E HA -0.187 4.154 4.350 -0.015 0.000 0.197 12 E C 1.892 178.473 176.600 -0.032 0.000 1.007 12 E CA 0.675 57.050 56.400 -0.041 0.000 0.849 12 E CB 0.041 29.723 29.700 -0.030 0.000 0.774 12 E HN 0.478 nan 8.360 nan 0.000 0.506 13 K N 0.604 120.970 120.400 -0.056 0.000 2.305 13 K HA 0.029 4.341 4.320 -0.015 0.000 0.199 13 K C 0.764 177.359 176.600 -0.008 0.000 1.047 13 K CA 0.394 56.660 56.287 -0.036 0.000 0.976 13 K CB 0.577 33.038 32.500 -0.063 0.000 0.765 13 K HN 0.017 nan 8.250 nan 0.000 0.474 14 V N -0.975 118.928 119.914 -0.018 0.000 2.815 14 V HA 0.410 4.522 4.120 -0.015 0.000 0.314 14 V C -1.212 174.950 176.094 0.115 0.000 1.064 14 V CA -1.209 61.115 62.300 0.040 0.000 0.952 14 V CB 2.018 33.790 31.823 -0.084 0.000 1.020 14 V HN -0.090 nan 8.190 nan 0.000 0.439 15 D N 3.179 123.739 120.400 0.267 0.000 2.460 15 D HA 0.530 5.161 4.640 -0.015 0.000 0.232 15 D C -1.925 174.496 176.300 0.201 0.000 1.079 15 D CA -2.247 51.858 54.000 0.175 0.000 0.864 15 D CB 2.038 42.899 40.800 0.101 0.000 1.048 15 D HN 0.339 nan 8.370 nan 0.000 0.523 16 P HA -0.039 nan 4.420 nan 0.000 0.223 16 P C 0.535 177.899 177.300 0.107 0.000 1.144 16 P CA 0.650 63.826 63.100 0.126 0.000 0.783 16 P CB 0.318 32.071 31.700 0.088 0.000 0.771 17 N N -1.168 117.574 118.700 0.070 0.000 2.299 17 N HA -0.004 4.727 4.740 -0.015 0.000 0.187 17 N C 0.583 176.097 175.510 0.006 0.000 1.099 17 N CA 0.348 53.419 53.050 0.036 0.000 0.867 17 N CB 0.250 38.747 38.487 0.017 0.000 0.974 17 N HN 0.239 nan 8.380 nan 0.000 0.477 18 K N 1.245 121.645 120.400 -0.000 0.000 2.183 18 K HA 0.298 4.610 4.320 -0.015 0.000 0.274 18 K C -0.798 175.767 176.600 -0.058 0.000 1.009 18 K CA -0.547 55.668 56.287 -0.120 0.000 0.888 18 K CB 0.786 33.070 32.500 -0.360 0.000 1.078 18 K HN -0.223 nan 8.250 nan 0.000 0.459 19 I N 5.469 125.989 120.570 -0.084 0.000 2.301 19 I HA 0.140 4.301 4.170 -0.015 0.000 0.292 19 I C -0.496 175.602 176.117 -0.032 0.000 1.046 19 I CA -0.225 61.065 61.300 -0.016 0.000 1.282 19 I CB 0.011 37.988 38.000 -0.039 0.000 1.409 19 I HN 0.446 nan 8.210 nan 0.000 0.484 20 Y N 3.706 123.981 120.300 -0.042 0.000 2.298 20 Y HA 0.396 4.937 4.550 -0.015 0.000 0.329 20 Y C 1.398 177.285 175.900 -0.022 0.000 1.293 20 Y CA -0.711 57.376 58.100 -0.022 0.000 1.388 20 Y CB 0.634 39.089 38.460 -0.009 0.000 1.309 20 Y HN 0.596 nan 8.280 nan 0.000 0.544 21 T N -1.679 112.969 114.554 0.156 0.000 2.849 21 T HA 0.268 4.609 4.350 -0.015 0.000 0.284 21 T C 1.298 176.061 174.700 0.104 0.000 1.004 21 T CA -0.592 61.564 62.100 0.094 0.000 1.021 21 T CB 0.523 69.432 68.868 0.068 0.000 1.013 21 T HN 0.605 nan 8.240 nan 0.000 0.527 22 I N 0.287 120.896 120.570 0.065 0.000 2.248 22 I HA -0.188 3.973 4.170 -0.015 0.000 0.248 22 I C 2.117 178.285 176.117 0.085 0.000 1.107 22 I CA 1.755 63.088 61.300 0.056 0.000 1.373 22 I CB -0.434 37.587 38.000 0.036 0.000 1.055 22 I HN 0.767 nan 8.210 nan 0.000 0.418 23 D N 0.265 120.731 120.400 0.111 0.000 2.162 23 D HA -0.125 4.506 4.640 -0.015 0.000 0.203 23 D C 2.137 178.600 176.300 0.271 0.000 0.967 23 D CA 0.733 54.836 54.000 0.172 0.000 0.840 23 D CB 0.177 41.072 40.800 0.159 0.000 0.972 23 D HN 0.249 nan 8.370 nan 0.000 0.482 24 E N 0.266 120.587 120.200 0.203 0.000 2.058 24 E HA -0.210 4.131 4.350 -0.015 0.000 0.194 24 E C 2.107 178.838 176.600 0.218 0.000 0.997 24 E CA 0.943 57.480 56.400 0.228 0.000 0.801 24 E CB -0.102 29.763 29.700 0.274 0.000 0.746 24 E HN 0.247 nan 8.360 nan 0.000 0.450 25 A N 1.572 124.474 122.820 0.136 0.000 1.883 25 A HA -0.204 4.107 4.320 -0.015 0.000 0.217 25 A C 2.429 180.015 177.584 0.003 0.000 1.186 25 A CA 1.931 53.960 52.037 -0.014 0.000 0.624 25 A CB -0.848 18.140 19.000 -0.019 0.000 0.822 25 A HN 0.318 nan 8.150 nan 0.000 0.444 26 A N -1.265 121.577 122.820 0.037 0.000 2.084 26 A HA -0.196 4.115 4.320 -0.015 0.000 0.221 26 A C 1.845 179.345 177.584 -0.141 0.000 1.161 26 A CA 2.099 54.108 52.037 -0.047 0.000 0.653 26 A CB -0.786 18.178 19.000 -0.059 0.000 0.802 26 A HN 0.733 nan 8.150 nan 0.000 0.457 27 H N -1.298 117.772 119.070 -0.001 0.000 2.520 27 H HA 0.262 4.809 4.556 -0.015 0.000 0.279 27 H C 1.795 177.110 175.328 -0.022 0.000 0.990 27 H CA 0.814 56.861 56.048 -0.002 0.000 1.288 27 H CB 0.008 29.779 29.762 0.015 0.000 1.446 27 H HN 0.374 nan 8.280 nan 0.000 0.538 28 L N -0.284 120.969 121.223 0.050 0.000 2.093 28 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 28 L C 1.998 178.835 176.870 -0.055 0.000 1.085 28 L CA 0.510 55.334 54.840 -0.027 0.000 0.755 28 L CB -0.343 41.640 42.059 -0.126 0.000 0.904 28 L HN 0.145 nan 8.230 nan 0.000 0.435 29 V N 0.518 120.391 119.914 -0.068 0.000 2.257 29 V HA -0.448 3.663 4.120 -0.015 0.000 0.257 29 V C 2.570 178.618 176.094 -0.077 0.000 1.077 29 V CA 2.577 64.829 62.300 -0.080 0.000 1.063 29 V CB -0.822 30.952 31.823 -0.082 0.000 0.664 29 V HN 0.470 nan 8.190 nan 0.000 0.450 30 K N 0.207 120.572 120.400 -0.059 0.000 2.002 30 K HA -0.190 4.121 4.320 -0.015 0.000 0.209 30 K C 2.017 178.586 176.600 -0.052 0.000 1.048 30 K CA 1.751 58.008 56.287 -0.051 0.000 0.930 30 K CB -0.324 32.158 32.500 -0.030 0.000 0.714 30 K HN 0.382 nan 8.250 nan 0.000 0.438 31 E N 0.089 120.264 120.200 -0.042 0.000 2.515 31 E HA -0.081 4.261 4.350 -0.015 0.000 0.201 31 E C 1.246 177.806 176.600 -0.066 0.000 1.071 31 E CA 0.660 57.034 56.400 -0.044 0.000 0.880 31 E CB 0.179 29.861 29.700 -0.030 0.000 0.828 31 E HN 0.428 nan 8.360 nan 0.000 0.540 32 L N -1.331 119.843 121.223 -0.082 0.000 2.803 32 L HA 0.263 4.594 4.340 -0.015 0.000 0.246 32 L C 1.152 177.962 176.870 -0.100 0.000 1.100 32 L CA 0.067 54.847 54.840 -0.101 0.000 0.919 32 L CB 0.344 42.334 42.059 -0.116 0.000 1.285 32 L HN -0.178 nan 8.230 nan 0.000 0.522 33 A N 0.775 123.532 122.820 -0.106 0.000 3.077 33 A HA 0.208 4.519 4.320 -0.015 0.000 0.255 33 A C 1.324 178.829 177.584 -0.131 0.000 1.728 33 A CA 0.274 52.227 52.037 -0.139 0.000 1.383 33 A CB -0.985 17.918 19.000 -0.162 0.000 1.097 33 A HN 0.363 nan 8.150 nan 0.000 0.634 34 T N -2.209 112.289 114.554 -0.094 0.000 3.144 34 T HA 0.465 4.806 4.350 -0.015 0.000 0.249 34 T C 0.799 175.473 174.700 -0.043 0.000 1.089 34 T CA 0.403 62.466 62.100 -0.062 0.000 0.989 34 T CB -0.283 68.563 68.868 -0.037 0.000 0.992 34 T HN 0.705 nan 8.240 nan 0.000 0.540 35 A N 1.631 124.404 122.820 -0.080 0.000 2.406 35 A HA 0.375 4.686 4.320 -0.015 0.000 0.243 35 A C 0.708 178.318 177.584 0.044 0.000 1.082 35 A CA -0.570 51.472 52.037 0.008 0.000 0.786 35 A CB 0.184 19.196 19.000 0.020 0.000 1.029 35 A HN 0.478 nan 8.150 nan 0.000 0.495 36 K N 0.720 121.240 120.400 0.201 0.000 3.358 36 K HA 0.284 4.595 4.320 -0.015 0.000 0.297 36 K C -0.881 175.923 176.600 0.341 0.000 1.064 36 K CA 0.350 56.755 56.287 0.196 0.000 1.144 36 K CB -0.971 31.614 32.500 0.141 0.000 1.289 36 K HN 0.549 nan 8.250 nan 0.000 0.372 37 F N -3.686 116.264 119.950 -0.001 0.000 2.900 37 F HA 0.187 4.705 4.527 -0.015 0.000 0.321 37 F C -1.396 174.402 175.800 -0.004 0.000 1.160 37 F CA -1.708 56.291 58.000 -0.002 0.000 0.890 37 F CB 0.800 39.797 39.000 -0.005 0.000 1.334 37 F HN -0.248 nan 8.300 nan 0.000 0.459 38 D N 2.221 122.588 120.400 -0.054 0.000 2.416 38 D HA 0.155 4.786 4.640 -0.015 0.000 0.240 38 D C -0.282 175.813 176.300 -0.342 0.000 1.250 38 D CA 0.373 54.278 54.000 -0.159 0.000 0.967 38 D CB 0.251 41.049 40.800 -0.002 0.000 1.059 38 D HN 0.557 nan 8.370 nan 0.000 0.512 39 E N 1.381 121.226 120.200 -0.593 0.000 2.418 39 E HA 0.074 4.416 4.350 -0.015 0.000 0.261 39 E C 0.025 176.471 176.600 -0.257 0.000 1.070 39 E CA 0.340 56.402 56.400 -0.563 0.000 0.931 39 E CB 0.652 30.062 29.700 -0.484 0.000 0.954 39 E HN 0.345 nan 8.360 nan 0.000 0.439 40 T N 1.495 115.953 114.554 -0.160 0.000 2.875 40 T HA 0.290 4.631 4.350 -0.015 0.000 0.284 40 T C -0.146 174.467 174.700 -0.145 0.000 0.995 40 T CA -0.718 61.298 62.100 -0.140 0.000 1.060 40 T CB 1.123 69.947 68.868 -0.073 0.000 0.967 40 T HN 0.103 nan 8.240 nan 0.000 0.476 41 V N 3.621 123.421 119.914 -0.190 0.000 2.743 41 V HA 0.513 4.624 4.120 -0.015 0.000 0.301 41 V C 0.169 176.193 176.094 -0.117 0.000 1.057 41 V CA -0.546 61.667 62.300 -0.146 0.000 1.006 41 V CB 1.257 32.974 31.823 -0.177 0.000 1.024 41 V HN 0.997 nan 8.190 nan 0.000 0.473 42 E N 2.232 122.399 120.200 -0.055 0.000 2.413 42 E HA 0.770 5.111 4.350 -0.015 0.000 0.277 42 E C -2.035 174.576 176.600 0.018 0.000 0.958 42 E CA -0.921 55.437 56.400 -0.069 0.000 0.779 42 E CB 2.415 32.070 29.700 -0.075 0.000 1.278 42 E HN 0.242 nan 8.360 nan 0.000 0.456 43 V N 1.287 121.182 119.914 -0.032 0.000 2.588 43 V HA 0.366 4.477 4.120 -0.015 0.000 0.304 43 V C -0.790 175.358 176.094 0.090 0.000 1.042 43 V CA -0.741 61.649 62.300 0.150 0.000 0.877 43 V CB 1.636 33.644 31.823 0.307 0.000 0.996 43 V HN 0.634 nan 8.190 nan 0.000 0.425 44 H N 3.019 122.242 119.070 0.255 0.000 2.547 44 H HA 0.749 5.297 4.556 -0.014 0.000 0.342 44 H C -0.362 175.090 175.328 0.206 0.000 1.048 44 H CA -0.375 55.839 56.048 0.277 0.000 1.204 44 H CB 2.299 32.219 29.762 0.263 0.000 1.493 44 H HN 0.788 nan 8.280 nan 0.000 0.511 45 A N 3.309 126.229 122.820 0.167 0.000 2.343 45 A HA 0.370 4.681 4.320 -0.015 0.000 0.308 45 A C -0.370 177.195 177.584 -0.033 0.000 1.092 45 A CA -0.850 51.199 52.037 0.021 0.000 0.751 45 A CB 1.472 20.367 19.000 -0.175 0.000 1.203 45 A HN 0.521 nan 8.150 nan 0.000 0.452 46 K N 2.948 123.350 120.400 0.004 0.000 2.285 46 K HA 0.534 4.845 4.320 -0.015 0.000 0.286 46 K C -1.166 175.365 176.600 -0.114 0.000 1.072 46 K CA 0.098 56.376 56.287 -0.014 0.000 0.913 46 K CB -0.115 32.413 32.500 0.047 0.000 1.067 46 K HN 0.581 nan 8.250 nan 0.000 0.479 47 L N 3.368 124.504 121.223 -0.145 0.000 2.307 47 L HA 0.429 4.761 4.340 -0.015 0.000 0.282 47 L C 0.965 177.792 176.870 -0.073 0.000 1.051 47 L CA -1.041 53.658 54.840 -0.235 0.000 0.804 47 L CB 1.836 43.735 42.059 -0.266 0.000 1.197 47 L HN 0.866 nan 8.230 nan 0.000 0.431 48 G N 5.043 113.829 108.800 -0.024 0.000 2.916 48 G HA2 0.440 4.391 3.960 -0.015 0.000 0.280 48 G HA3 0.440 4.391 3.960 -0.015 0.000 0.280 48 G C -0.109 174.885 174.900 0.157 0.000 0.758 48 G CA -0.003 45.152 45.100 0.092 0.000 1.993 48 G HN 0.583 nan 8.290 nan 0.000 0.564 49 I N -2.594 118.040 120.570 0.106 0.000 3.458 49 I HA 0.662 4.823 4.170 -0.015 0.000 0.316 49 I C -1.728 174.432 176.117 0.072 0.000 1.202 49 I CA -1.462 59.906 61.300 0.112 0.000 0.929 49 I CB 2.587 40.671 38.000 0.140 0.000 1.340 49 I HN -0.011 nan 8.210 nan 0.000 0.481 50 D N 1.615 122.055 120.400 0.066 0.000 2.454 50 D HA 0.449 5.080 4.640 -0.015 0.000 0.247 50 D C -2.118 174.212 176.300 0.049 0.000 1.129 50 D CA -2.318 51.712 54.000 0.050 0.000 0.877 50 D CB 1.932 42.758 40.800 0.043 0.000 1.082 50 D HN 0.199 nan 8.370 nan 0.000 0.537 51 P HA -0.135 nan 4.420 nan 0.000 0.217 51 P C 1.076 178.399 177.300 0.038 0.000 1.148 51 P CA 1.128 64.254 63.100 0.044 0.000 0.828 51 P CB 0.285 32.008 31.700 0.039 0.000 0.783 52 R N -0.954 119.566 120.500 0.034 0.000 2.148 52 R HA -0.043 4.289 4.340 -0.015 0.000 0.227 52 R C 1.309 177.627 176.300 0.029 0.000 1.103 52 R CA 0.447 56.564 56.100 0.029 0.000 0.983 52 R CB -0.480 29.835 30.300 0.025 0.000 0.874 52 R HN 0.056 nan 8.270 nan 0.000 0.451 53 R N 1.176 121.696 120.500 0.033 0.000 2.272 53 R HA 0.024 4.355 4.340 -0.015 0.000 0.334 53 R C 1.095 177.416 176.300 0.035 0.000 1.117 53 R CA 0.096 56.215 56.100 0.032 0.000 0.966 53 R CB 0.511 30.832 30.300 0.035 0.000 1.049 53 R HN -0.067 nan 8.270 nan 0.000 0.477 54 S N 2.743 118.461 115.700 0.030 0.000 2.400 54 S HA -0.225 4.236 4.470 -0.015 0.000 0.234 54 S C 1.248 175.869 174.600 0.035 0.000 1.049 54 S CA 2.076 60.295 58.200 0.031 0.000 1.039 54 S CB -0.192 63.022 63.200 0.024 0.000 0.856 54 S HN 0.849 nan 8.310 nan 0.000 0.465 55 D N -0.136 120.284 120.400 0.033 0.000 2.349 55 D HA -0.014 4.617 4.640 -0.015 0.000 0.224 55 D C 1.122 177.449 176.300 0.044 0.000 1.029 55 D CA 0.340 54.360 54.000 0.034 0.000 0.879 55 D CB -0.478 40.337 40.800 0.024 0.000 0.906 55 D HN 0.526 nan 8.370 nan 0.000 0.528 56 Q N -0.179 119.654 119.800 0.055 0.000 2.172 56 Q HA 0.196 4.527 4.340 -0.015 0.000 0.217 56 Q C -0.414 175.645 176.000 0.099 0.000 0.832 56 Q CA -0.310 55.538 55.803 0.075 0.000 1.010 56 Q CB 0.249 29.030 28.738 0.071 0.000 1.133 56 Q HN 0.327 nan 8.270 nan 0.000 0.489 57 N N 1.081 119.833 118.700 0.087 0.000 2.411 57 N HA 0.123 4.854 4.740 -0.015 0.000 0.259 57 N C -0.812 174.775 175.510 0.130 0.000 1.103 57 N CA -0.201 52.905 53.050 0.093 0.000 0.954 57 N CB 1.381 39.907 38.487 0.065 0.000 1.085 57 N HN -0.090 nan 8.380 nan 0.000 0.485 58 V N 3.667 123.680 119.914 0.165 0.000 2.389 58 V HA 0.277 4.388 4.120 -0.015 0.000 0.264 58 V C 0.392 176.593 176.094 0.178 0.000 1.049 58 V CA -0.100 62.343 62.300 0.237 0.000 0.932 58 V CB 0.019 32.023 31.823 0.301 0.000 1.011 58 V HN 0.676 nan 8.190 nan 0.000 0.475 59 R N 3.315 123.882 120.500 0.111 0.000 2.548 59 R HA 0.689 5.021 4.340 -0.015 0.000 0.280 59 R C -0.254 175.844 176.300 -0.336 0.000 1.061 59 R CA 0.071 56.113 56.100 -0.096 0.000 0.915 59 R CB 2.159 32.434 30.300 -0.041 0.000 1.210 59 R HN 0.863 nan 8.270 nan 0.000 0.442 60 G N 0.611 108.818 108.800 -0.988 0.000 2.428 60 G HA2 0.411 4.363 3.960 -0.015 0.000 0.305 60 G HA3 0.411 4.363 3.960 -0.015 0.000 0.305 60 G C -1.256 172.858 174.900 -1.310 0.000 1.260 60 G CA 0.079 44.568 45.100 -1.018 0.000 0.853 60 G HN 0.694 nan 8.290 nan 0.000 0.480 61 T N -3.354 110.834 114.554 -0.611 0.000 2.816 61 T HA 0.821 5.162 4.350 -0.015 0.000 0.299 61 T C -1.537 173.310 174.700 0.245 0.000 1.230 61 T CA -0.314 61.685 62.100 -0.168 0.000 1.007 61 T CB 1.749 70.573 68.868 -0.074 0.000 1.289 61 T HN 1.980 nan 8.240 nan 0.000 0.508 62 V N 0.060 120.146 119.914 0.286 0.000 3.167 62 V HA 0.735 4.846 4.120 -0.015 0.000 0.293 62 V C -1.011 175.178 176.094 0.160 0.000 1.379 62 V CA -0.485 61.975 62.300 0.266 0.000 1.019 62 V CB 2.301 34.332 31.823 0.347 0.000 1.115 62 V HN 1.300 nan 8.190 nan 0.000 0.442 63 S N 4.551 120.321 115.700 0.116 0.000 2.480 63 S HA 0.712 5.173 4.470 -0.015 0.000 0.286 63 S C -0.691 173.943 174.600 0.057 0.000 1.180 63 S CA -0.506 57.737 58.200 0.073 0.000 1.075 63 S CB 0.567 63.798 63.200 0.053 0.000 0.996 63 S HN 0.612 nan 8.310 nan 0.000 0.487 64 L N 6.728 127.978 121.223 0.045 0.000 2.312 64 L HA 0.352 4.684 4.340 -0.015 0.000 0.281 64 L C -1.444 175.404 176.870 -0.036 0.000 1.070 64 L CA -1.999 52.858 54.840 0.028 0.000 0.805 64 L CB 1.250 43.346 42.059 0.061 0.000 1.174 64 L HN 0.535 nan 8.230 nan 0.000 0.434 65 P HA -0.160 nan 4.420 nan 0.000 0.216 65 P C 0.403 177.395 177.300 -0.514 0.000 1.150 65 P CA 1.439 64.303 63.100 -0.394 0.000 0.843 65 P CB 0.146 31.476 31.700 -0.616 0.000 0.787 66 H N -1.908 117.207 119.070 0.075 0.000 2.492 66 H HA 0.404 4.952 4.556 -0.013 0.000 0.264 66 H C 1.316 176.711 175.328 0.112 0.000 1.150 66 H CA 0.214 56.284 56.048 0.036 0.000 0.962 66 H CB -0.194 29.561 29.762 -0.012 0.000 1.766 66 H HN 0.075 nan 8.280 nan 0.000 0.589 67 G N 1.064 109.967 108.800 0.172 0.000 2.682 67 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.256 67 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.256 67 G C 0.515 175.599 174.900 0.307 0.000 1.333 67 G CA 0.087 45.301 45.100 0.192 0.000 0.904 67 G HN 0.387 nan 8.290 nan 0.000 0.569 68 L N 1.146 122.516 121.223 0.246 0.000 2.766 68 L HA 0.428 4.759 4.340 -0.015 0.000 0.242 68 L C 2.155 179.161 176.870 0.227 0.000 1.136 68 L CA 0.591 55.526 54.840 0.158 0.000 0.933 68 L CB 0.213 42.300 42.059 0.047 0.000 1.241 68 L HN 1.916 nan 8.230 nan 0.000 0.522 69 G N 1.448 110.524 108.800 0.459 0.000 2.296 69 G HA2 -0.355 3.597 3.960 -0.015 0.000 0.282 69 G HA3 -0.355 3.597 3.960 -0.015 0.000 0.282 69 G C 0.196 175.222 174.900 0.210 0.000 1.014 69 G CA 0.864 46.224 45.100 0.434 0.000 0.812 69 G HN 0.401 nan 8.290 nan 0.000 0.508 70 K N -0.174 120.308 120.400 0.137 0.000 2.427 70 K HA 0.524 4.835 4.320 -0.015 0.000 0.252 70 K C 0.312 176.954 176.600 0.070 0.000 0.931 70 K CA -0.958 55.380 56.287 0.085 0.000 0.793 70 K CB 0.931 33.463 32.500 0.054 0.000 1.211 70 K HN 0.292 nan 8.250 nan 0.000 0.426 71 Q N 1.390 121.226 119.800 0.060 0.000 2.288 71 Q HA 0.364 4.695 4.340 -0.015 0.000 0.258 71 Q C -0.957 175.073 176.000 0.050 0.000 0.957 71 Q CA -0.757 55.078 55.803 0.053 0.000 0.919 71 Q CB 1.485 30.253 28.738 0.050 0.000 1.185 71 Q HN 0.141 nan 8.270 nan 0.000 0.408 72 V N 3.918 123.862 119.914 0.051 0.000 2.334 72 V HA 0.327 4.438 4.120 -0.015 0.000 0.281 72 V C -0.041 176.095 176.094 0.069 0.000 1.016 72 V CA -0.773 61.559 62.300 0.052 0.000 0.832 72 V CB 0.943 32.792 31.823 0.044 0.000 0.999 72 V HN 0.765 nan 8.190 nan 0.000 0.439 73 R N 3.199 123.754 120.500 0.090 0.000 2.272 73 R HA 0.362 4.693 4.340 -0.015 0.000 0.334 73 R C -0.434 175.962 176.300 0.161 0.000 1.117 73 R CA -0.117 56.071 56.100 0.147 0.000 0.966 73 R CB 1.226 31.642 30.300 0.194 0.000 1.049 73 R HN 0.539 nan 8.270 nan 0.000 0.477 74 V N 5.747 125.739 119.914 0.130 0.000 2.439 74 V HA 0.312 4.423 4.120 -0.015 0.000 0.282 74 V C -0.680 175.476 176.094 0.102 0.000 1.039 74 V CA -0.899 61.455 62.300 0.090 0.000 0.913 74 V CB 1.411 33.263 31.823 0.048 0.000 0.983 74 V HN 0.504 nan 8.190 nan 0.000 0.460 75 L N 6.868 128.088 121.223 -0.004 0.000 2.334 75 L HA 0.897 5.228 4.340 -0.015 0.000 0.275 75 L C 0.004 176.834 176.870 -0.067 0.000 1.036 75 L CA 0.003 54.800 54.840 -0.072 0.000 0.807 75 L CB 1.533 43.294 42.059 -0.497 0.000 1.231 75 L HN 0.787 nan 8.230 nan 0.000 0.438 76 A N 6.224 129.036 122.820 -0.014 0.000 2.409 76 A HA 0.613 4.924 4.320 -0.015 0.000 0.300 76 A C -0.873 176.696 177.584 -0.025 0.000 1.273 76 A CA -0.540 51.483 52.037 -0.023 0.000 0.774 76 A CB 0.025 19.027 19.000 0.004 0.000 1.144 76 A HN 0.544 nan 8.150 nan 0.000 0.472 77 I N 1.875 122.411 120.570 -0.057 0.000 2.441 77 I HA 0.615 4.776 4.170 -0.015 0.000 0.287 77 I C 0.639 176.726 176.117 -0.050 0.000 1.049 77 I CA 0.295 61.567 61.300 -0.047 0.000 1.381 77 I CB 0.623 38.584 38.000 -0.064 0.000 1.409 77 I HN 0.750 nan 8.210 nan 0.000 0.523 78 A N 6.762 129.562 122.820 -0.033 0.000 2.581 78 A HA 0.754 5.065 4.320 -0.015 0.000 0.290 78 A C -1.042 176.534 177.584 -0.013 0.000 1.119 78 A CA -0.767 51.249 52.037 -0.036 0.000 0.670 78 A CB 2.116 21.102 19.000 -0.024 0.000 1.280 78 A HN 0.615 nan 8.150 nan 0.000 0.425 79 K N -0.278 120.122 120.400 -0.000 0.000 2.482 79 K HA 0.560 4.871 4.320 -0.015 0.000 0.251 79 K C 0.295 176.923 176.600 0.047 0.000 0.936 79 K CA 0.454 56.755 56.287 0.023 0.000 0.791 79 K CB 1.830 34.348 32.500 0.029 0.000 1.213 79 K HN 2.411 nan 8.250 nan 0.000 0.428 80 G N 2.470 111.294 108.800 0.039 0.000 2.503 80 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.235 80 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.235 80 G C 0.452 175.374 174.900 0.036 0.000 1.179 80 G CA 0.174 45.299 45.100 0.042 0.000 0.944 80 G HN 0.686 nan 8.290 nan 0.000 0.580 81 E N 0.316 120.541 120.200 0.040 0.000 2.427 81 E HA 0.028 4.369 4.350 -0.015 0.000 0.196 81 E C 2.277 178.901 176.600 0.039 0.000 1.028 81 E CA 0.487 56.907 56.400 0.034 0.000 0.864 81 E CB -0.053 29.665 29.700 0.030 0.000 0.813 81 E HN 0.282 nan 8.360 nan 0.000 0.514 82 K N 0.692 121.123 120.400 0.053 0.000 2.152 82 K HA -0.147 4.165 4.320 -0.015 0.000 0.206 82 K C 1.840 178.459 176.600 0.031 0.000 1.048 82 K CA 0.714 57.034 56.287 0.055 0.000 0.933 82 K CB -0.180 32.362 32.500 0.070 0.000 0.721 82 K HN 0.228 nan 8.250 nan 0.000 0.447 83 I N 1.187 121.772 120.570 0.026 0.000 2.142 83 I HA -0.268 3.894 4.170 -0.015 0.000 0.240 83 I C 2.390 178.518 176.117 0.019 0.000 1.078 83 I CA 1.235 62.546 61.300 0.019 0.000 1.343 83 I CB -0.891 37.119 38.000 0.018 0.000 1.046 83 I HN 0.247 nan 8.210 nan 0.000 0.405 84 K N 1.109 121.521 120.400 0.020 0.000 2.063 84 K HA -0.255 4.056 4.320 -0.015 0.000 0.208 84 K C 2.084 178.695 176.600 0.018 0.000 1.048 84 K CA 1.889 58.187 56.287 0.017 0.000 0.928 84 K CB -0.126 32.384 32.500 0.016 0.000 0.713 84 K HN 0.333 nan 8.250 nan 0.000 0.442 85 E N -0.241 119.973 120.200 0.023 0.000 2.153 85 E HA -0.182 4.159 4.350 -0.015 0.000 0.194 85 E C 1.639 178.252 176.600 0.020 0.000 0.988 85 E CA 0.985 57.400 56.400 0.024 0.000 0.811 85 E CB -0.059 29.662 29.700 0.035 0.000 0.746 85 E HN 0.429 nan 8.360 nan 0.000 0.466 86 A N 1.206 124.037 122.820 0.018 0.000 1.898 86 A HA -0.137 4.175 4.320 -0.015 0.000 0.214 86 A C 1.880 179.472 177.584 0.014 0.000 1.183 86 A CA 1.184 53.230 52.037 0.015 0.000 0.622 86 A CB -0.345 18.662 19.000 0.012 0.000 0.824 86 A HN 0.308 nan 8.150 nan 0.000 0.444 87 E N -0.232 119.976 120.200 0.014 0.000 2.153 87 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 87 E C 1.894 178.497 176.600 0.006 0.000 0.988 87 E CA 1.219 57.624 56.400 0.009 0.000 0.811 87 E CB -0.135 29.570 29.700 0.008 0.000 0.746 87 E HN 0.756 nan 8.360 nan 0.000 0.466 88 E N 0.579 120.784 120.200 0.009 0.000 2.046 88 E HA -0.110 4.231 4.350 -0.015 0.000 0.190 88 E C 2.099 178.704 176.600 0.009 0.000 0.982 88 E CA 0.691 57.096 56.400 0.008 0.000 0.800 88 E CB -0.026 29.680 29.700 0.011 0.000 0.756 88 E HN 0.201 nan 8.360 nan 0.000 0.449 89 A N 0.026 122.853 122.820 0.012 0.000 2.076 89 A HA -0.065 4.246 4.320 -0.015 0.000 0.220 89 A C 1.750 179.341 177.584 0.011 0.000 1.160 89 A CA 1.639 53.683 52.037 0.013 0.000 0.653 89 A CB -0.455 18.554 19.000 0.015 0.000 0.801 89 A HN 0.466 nan 8.150 nan 0.000 0.455 90 G N -2.998 105.807 108.800 0.008 0.000 2.148 90 G HA2 0.253 4.204 3.960 -0.015 0.000 0.157 90 G HA3 0.253 4.204 3.960 -0.015 0.000 0.157 90 G C 0.307 175.210 174.900 0.005 0.000 1.012 90 G CA 0.167 45.269 45.100 0.004 0.000 0.677 90 G HN 1.491 nan 8.290 nan 0.000 0.506 91 A N -0.076 122.751 122.820 0.011 0.000 2.466 91 A HA 0.526 4.837 4.320 -0.015 0.000 0.238 91 A C 1.112 178.699 177.584 0.005 0.000 1.074 91 A CA 1.289 53.340 52.037 0.025 0.000 0.774 91 A CB 0.225 19.246 19.000 0.036 0.000 1.015 91 A HN 0.313 nan 8.150 nan 0.000 0.498 92 D N -0.996 119.419 120.400 0.026 0.000 2.137 92 D HA 0.065 4.696 4.640 -0.015 0.000 0.202 92 D C -0.635 175.493 176.300 -0.287 0.000 0.970 92 D CA 1.816 55.747 54.000 -0.115 0.000 0.837 92 D CB -0.026 40.783 40.800 0.016 0.000 0.981 92 D HN 0.575 nan 8.370 nan 0.000 0.475 93 Y N -0.269 120.104 120.300 0.121 0.000 2.331 93 Y HA 0.467 5.008 4.550 -0.015 0.000 0.326 93 Y C -0.415 175.540 175.900 0.092 0.000 1.020 93 Y CA -1.017 57.177 58.100 0.157 0.000 1.136 93 Y CB 1.433 40.111 38.460 0.364 0.000 1.157 93 Y HN -0.284 nan 8.280 nan 0.000 0.444 94 V N 2.953 122.973 119.914 0.176 0.000 2.834 94 V HA 1.016 5.127 4.120 -0.015 0.000 0.313 94 V C 0.018 176.165 176.094 0.089 0.000 1.060 94 V CA 0.125 62.484 62.300 0.099 0.000 0.989 94 V CB 1.565 33.419 31.823 0.051 0.000 1.041 94 V HN 0.962 nan 8.190 nan 0.000 0.459 95 G N 2.360 111.191 108.800 0.052 0.000 2.320 95 G HA2 0.569 4.521 3.960 -0.015 0.000 0.296 95 G HA3 0.569 4.521 3.960 -0.015 0.000 0.296 95 G C -0.505 174.405 174.900 0.016 0.000 1.306 95 G CA -0.011 45.110 45.100 0.035 0.000 0.836 95 G HN 1.255 nan 8.290 nan 0.000 0.517 96 G N -1.536 107.270 108.800 0.009 0.000 3.122 96 G HA2 0.548 4.500 3.960 -0.015 0.000 0.180 96 G HA3 0.548 4.500 3.960 -0.015 0.000 0.180 96 G C 0.536 175.436 174.900 0.001 0.000 1.279 96 G CA 0.272 45.373 45.100 0.002 0.000 0.987 96 G HN 0.579 nan 8.290 nan 0.000 0.589 97 E N 0.576 120.775 120.200 -0.001 0.000 2.267 97 E HA -0.169 4.172 4.350 -0.015 0.000 0.197 97 E C 2.348 178.952 176.600 0.005 0.000 0.998 97 E CA 1.241 57.642 56.400 0.001 0.000 0.830 97 E CB 0.047 29.747 29.700 0.001 0.000 0.751 97 E HN 0.665 nan 8.360 nan 0.000 0.491 98 E N 1.096 121.297 120.200 0.002 0.000 2.130 98 E HA -0.228 4.114 4.350 -0.015 0.000 0.196 98 E C 1.957 178.560 176.600 0.004 0.000 0.998 98 E CA 1.017 57.416 56.400 -0.003 0.000 0.806 98 E CB -0.365 29.327 29.700 -0.013 0.000 0.738 98 E HN 0.263 nan 8.360 nan 0.000 0.459 99 I N 1.653 122.233 120.570 0.017 0.000 2.423 99 I HA -0.229 3.932 4.170 -0.015 0.000 0.254 99 I C 2.603 178.772 176.117 0.087 0.000 1.151 99 I CA 0.977 62.313 61.300 0.060 0.000 1.421 99 I CB -0.939 37.110 38.000 0.081 0.000 1.079 99 I HN 0.152 nan 8.210 nan 0.000 0.431 100 I N 0.431 121.029 120.570 0.048 0.000 2.226 100 I HA -0.308 3.854 4.170 -0.015 0.000 0.245 100 I C 2.619 178.771 176.117 0.057 0.000 1.100 100 I CA 1.278 62.606 61.300 0.047 0.000 1.374 100 I CB -0.363 37.651 38.000 0.023 0.000 1.057 100 I HN 0.233 nan 8.210 nan 0.000 0.413 101 Q N 1.552 121.378 119.800 0.042 0.000 2.187 101 Q HA -0.154 4.178 4.340 -0.015 0.000 0.199 101 Q C 2.047 178.080 176.000 0.056 0.000 0.957 101 Q CA 1.476 57.303 55.803 0.039 0.000 0.857 101 Q CB -0.188 28.560 28.738 0.018 0.000 0.929 101 Q HN 0.317 nan 8.270 nan 0.000 0.453 102 K N -0.160 120.276 120.400 0.060 0.000 2.103 102 K HA -0.103 4.208 4.320 -0.015 0.000 0.207 102 K C 1.668 178.400 176.600 0.221 0.000 1.048 102 K CA 1.437 57.765 56.287 0.069 0.000 0.930 102 K CB -0.129 32.353 32.500 -0.029 0.000 0.716 102 K HN 0.332 nan 8.250 nan 0.000 0.444 103 I N 0.819 121.549 120.570 0.267 0.000 2.617 103 I HA -0.166 3.995 4.170 -0.015 0.000 0.256 103 I C 1.615 177.833 176.117 0.169 0.000 1.167 103 I CA 0.530 62.009 61.300 0.298 0.000 1.469 103 I CB 0.062 38.213 38.000 0.253 0.000 1.098 103 I HN 0.117 nan 8.210 nan 0.000 0.436 104 L N 0.277 121.569 121.223 0.115 0.000 2.610 104 L HA -0.044 4.287 4.340 -0.015 0.000 0.232 104 L C 1.261 178.169 176.870 0.063 0.000 1.149 104 L CA 0.532 55.415 54.840 0.072 0.000 0.872 104 L CB -0.325 41.764 42.059 0.050 0.000 0.992 104 L HN 0.228 nan 8.230 nan 0.000 0.447 105 D N -0.076 120.373 120.400 0.082 0.000 2.366 105 D HA 0.109 4.740 4.640 -0.015 0.000 0.205 105 D C 1.471 177.815 176.300 0.074 0.000 1.022 105 D CA 1.074 55.112 54.000 0.064 0.000 0.868 105 D CB 1.093 41.924 40.800 0.053 0.000 0.953 105 D HN 0.304 nan 8.370 nan 0.000 0.514 106 G N 0.911 109.777 108.800 0.109 0.000 2.148 106 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.120 106 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.120 106 G C -0.377 174.610 174.900 0.146 0.000 1.034 106 G CA -0.351 44.804 45.100 0.092 0.000 0.710 106 G HN 0.145 nan 8.290 nan 0.000 0.495 110 F N -1.729 117.959 119.950 -0.437 0.000 2.629 110 F HA 0.644 5.162 4.527 -0.015 0.000 0.316 110 F C 0.421 176.118 175.800 -0.171 0.000 1.081 110 F CA -0.933 56.910 58.000 -0.261 0.000 0.954 110 F CB 1.123 39.909 39.000 -0.356 0.000 1.337 110 F HN -0.355 nan 8.300 nan 0.000 0.474 111 D N 0.363 120.835 120.400 0.119 0.000 2.394 111 D HA 0.345 4.976 4.640 -0.015 0.000 0.226 111 D C 0.398 176.755 176.300 0.096 0.000 0.990 111 D CA 0.849 54.880 54.000 0.052 0.000 0.902 111 D CB 0.920 41.743 40.800 0.038 0.000 1.038 111 D HN 0.616 nan 8.370 nan 0.000 0.499 112 A N 0.382 123.276 122.820 0.123 0.000 2.485 112 A HA 0.691 5.002 4.320 -0.015 0.000 0.292 112 A C -1.299 176.297 177.584 0.020 0.000 1.147 112 A CA -0.650 51.428 52.037 0.069 0.000 0.750 112 A CB 2.429 21.450 19.000 0.036 0.000 1.331 112 A HN -0.000 nan 8.150 nan 0.000 0.419 113 V N 0.496 120.389 119.914 -0.036 0.000 2.852 113 V HA 0.704 4.816 4.120 -0.015 0.000 0.300 113 V C -1.162 174.883 176.094 -0.080 0.000 1.205 113 V CA -0.050 62.180 62.300 -0.117 0.000 0.940 113 V CB 1.488 33.168 31.823 -0.238 0.000 1.047 113 V HN 1.915 nan 8.190 nan 0.000 0.429 114 V N 2.970 122.837 119.914 -0.078 0.000 3.113 114 V HA 1.137 5.248 4.120 -0.015 0.000 0.316 114 V C 0.022 176.066 176.094 -0.083 0.000 1.125 114 V CA -0.324 61.935 62.300 -0.068 0.000 1.026 114 V CB 1.451 33.246 31.823 -0.047 0.000 1.080 114 V HN 2.482 nan 8.190 nan 0.000 0.444 115 A N 0.913 123.676 122.820 -0.096 0.000 2.577 115 A HA 0.767 5.079 4.320 -0.015 0.000 0.297 115 A C -0.272 177.202 177.584 -0.184 0.000 1.060 115 A CA -0.068 51.898 52.037 -0.119 0.000 0.697 115 A CB 1.143 20.079 19.000 -0.108 0.000 1.281 115 A HN 1.864 nan 8.150 nan 0.000 0.402 116 T N 0.508 114.921 114.554 -0.235 0.000 2.919 116 T HA 0.437 4.778 4.350 -0.015 0.000 0.302 116 T C -1.806 172.601 174.700 -0.489 0.000 1.031 116 T CA -1.014 60.804 62.100 -0.469 0.000 1.127 116 T CB 0.714 69.316 68.868 -0.444 0.000 0.952 116 T HN 0.259 nan 8.240 nan 0.000 0.540 117 P HA -0.161 nan 4.420 nan 0.000 0.218 117 P C 1.160 178.350 177.300 -0.184 0.000 1.146 117 P CA 1.155 64.040 63.100 -0.359 0.000 0.820 117 P CB -0.038 31.493 31.700 -0.282 0.000 0.778 118 D N -1.066 119.219 120.400 -0.192 0.000 2.363 118 D HA -0.033 4.598 4.640 -0.015 0.000 0.226 118 D C 0.790 177.075 176.300 -0.025 0.000 1.020 118 D CA 0.351 54.348 54.000 -0.005 0.000 0.892 118 D CB -0.514 40.361 40.800 0.126 0.000 0.900 118 D HN 0.132 nan 8.370 nan 0.000 0.531 122 A N 0.719 123.535 122.820 -0.007 0.000 1.883 122 A HA 0.189 4.500 4.320 -0.015 0.000 0.217 122 A C 2.537 180.116 177.584 -0.008 0.000 1.186 122 A CA 2.684 54.718 52.037 -0.005 0.000 0.624 122 A CB -0.801 18.196 19.000 -0.004 0.000 0.822 122 A HN 0.826 nan 8.150 nan 0.000 0.444 123 V N -0.050 119.854 119.914 -0.017 0.000 2.343 123 V HA -0.172 3.939 4.120 -0.015 0.000 0.247 123 V C 2.787 178.871 176.094 -0.017 0.000 1.051 123 V CA 1.881 64.169 62.300 -0.021 0.000 1.036 123 V CB -1.586 30.215 31.823 -0.037 0.000 0.654 123 V HN 0.626 nan 8.190 nan 0.000 0.451 124 G N 0.733 109.523 108.800 -0.017 0.000 2.552 124 G HA2 -0.309 3.643 3.960 -0.015 0.000 0.216 124 G HA3 -0.309 3.643 3.960 -0.015 0.000 0.216 124 G C 1.889 176.785 174.900 -0.006 0.000 1.240 124 G CA 1.709 46.802 45.100 -0.013 0.000 0.796 124 G HN 0.618 nan 8.290 nan 0.000 0.568 125 S N 0.858 116.556 115.700 -0.004 0.000 2.356 125 S HA -0.099 4.362 4.470 -0.015 0.000 0.223 125 S C 2.110 176.712 174.600 0.002 0.000 1.032 125 S CA 1.689 59.889 58.200 0.000 0.000 1.005 125 S CB -0.360 62.840 63.200 0.001 0.000 0.867 125 S HN 0.500 nan 8.310 nan 0.000 0.449 126 K N 1.385 121.786 120.400 0.003 0.000 1.973 126 K HA 0.136 4.447 4.320 -0.015 0.000 0.210 126 K C 2.046 178.652 176.600 0.011 0.000 1.045 126 K CA 1.281 57.573 56.287 0.008 0.000 0.937 126 K CB -0.527 31.978 32.500 0.009 0.000 0.721 126 K HN 0.302 nan 8.250 nan 0.000 0.438 127 L N 1.103 122.332 121.223 0.010 0.000 2.610 127 L HA 0.003 4.334 4.340 -0.015 0.000 0.232 127 L C 2.222 179.098 176.870 0.011 0.000 1.149 127 L CA 0.051 54.900 54.840 0.015 0.000 0.872 127 L CB -0.701 41.363 42.059 0.010 0.000 0.992 127 L HN 0.388 nan 8.230 nan 0.000 0.447 128 G N 0.288 109.091 108.800 0.005 0.000 2.514 128 G HA2 -0.299 3.653 3.960 -0.015 0.000 0.217 128 G HA3 -0.299 3.653 3.960 -0.015 0.000 0.217 128 G C 1.776 176.679 174.900 0.005 0.000 1.198 128 G CA 0.408 45.510 45.100 0.003 0.000 0.780 128 G HN 0.216 nan 8.290 nan 0.000 0.565 129 R N 0.022 120.526 120.500 0.006 0.000 2.153 129 R HA 0.181 4.512 4.340 -0.015 0.000 0.218 129 R C 2.432 178.736 176.300 0.006 0.000 1.072 129 R CA 0.623 56.726 56.100 0.005 0.000 0.990 129 R CB -0.262 30.040 30.300 0.004 0.000 0.889 129 R HN 0.511 nan 8.270 nan 0.000 0.452 130 I N 0.170 120.746 120.570 0.011 0.000 2.584 130 I HA -0.146 4.015 4.170 -0.015 0.000 0.255 130 I C 1.474 177.598 176.117 0.012 0.000 1.145 130 I CA 0.835 62.143 61.300 0.013 0.000 1.462 130 I CB 0.230 38.245 38.000 0.025 0.000 1.102 130 I HN 0.132 nan 8.210 nan 0.000 0.433 131 L N 0.092 121.328 121.223 0.020 0.000 2.477 131 L HA 0.144 4.475 4.340 -0.015 0.000 0.220 131 L C 2.477 179.353 176.870 0.010 0.000 1.106 131 L CA 0.695 55.550 54.840 0.026 0.000 0.851 131 L CB -0.695 41.386 42.059 0.036 0.000 0.994 131 L HN 0.287 nan 8.230 nan 0.000 0.462 132 G N 1.573 110.376 108.800 0.004 0.000 2.469 132 G HA2 -0.215 3.737 3.960 -0.015 0.000 0.219 132 G HA3 -0.215 3.737 3.960 -0.015 0.000 0.219 132 G C -0.487 174.411 174.900 -0.004 0.000 1.150 132 G CA 0.695 45.795 45.100 0.000 0.000 0.763 132 G HN 0.346 nan 8.290 nan 0.000 0.561 133 P HA 0.057 nan 4.420 nan 0.000 0.221 133 P C 1.744 179.033 177.300 -0.018 0.000 1.150 133 P CA 0.744 63.836 63.100 -0.014 0.000 0.800 133 P CB 0.099 31.788 31.700 -0.019 0.000 0.787 134 R N -1.586 118.902 120.500 -0.020 0.000 2.334 134 R HA 0.275 4.606 4.340 -0.015 0.000 0.216 134 R C 0.886 177.178 176.300 -0.014 0.000 0.905 134 R CA 0.616 56.700 56.100 -0.026 0.000 1.064 134 R CB -0.270 30.005 30.300 -0.043 0.000 1.046 134 R HN 0.115 nan 8.270 nan 0.000 0.508 135 G N 0.925 109.722 108.800 -0.006 0.000 2.221 135 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.265 135 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.265 135 G C 0.420 175.321 174.900 0.002 0.000 1.041 135 G CA 0.210 45.308 45.100 -0.003 0.000 0.807 135 G HN 0.309 nan 8.290 nan 0.000 0.502 136 L N -1.181 120.050 121.223 0.013 0.000 2.446 136 L HA 0.298 4.629 4.340 -0.015 0.000 0.219 136 L C 1.619 178.494 176.870 0.009 0.000 1.116 136 L CA -0.247 54.612 54.840 0.032 0.000 0.844 136 L CB -0.022 42.091 42.059 0.089 0.000 0.970 136 L HN 0.354 nan 8.230 nan 0.000 0.457 137 L N 2.110 123.333 121.223 -0.001 0.000 2.462 137 L HA 0.223 4.554 4.340 -0.015 0.000 0.272 137 L C -2.071 174.784 176.870 -0.026 0.000 1.166 137 L CA -1.330 53.501 54.840 -0.014 0.000 0.880 137 L CB 0.002 42.054 42.059 -0.010 0.000 1.142 137 L HN -0.206 nan 8.230 nan 0.000 0.473 138 P HA 0.109 nan 4.420 nan 0.000 0.264 138 P C -1.116 176.159 177.300 -0.041 0.000 1.193 138 P CA 0.161 63.233 63.100 -0.047 0.000 0.763 138 P CB 0.405 32.067 31.700 -0.063 0.000 0.810 139 N N 3.539 122.215 118.700 -0.040 0.000 2.277 139 N HA 0.266 4.997 4.740 -0.015 0.000 0.286 139 N C -2.367 173.121 175.510 -0.036 0.000 1.140 139 N CA -2.204 50.825 53.050 -0.035 0.000 0.799 139 N CB 2.201 40.670 38.487 -0.030 0.000 1.596 139 N HN -0.039 nan 8.380 nan 0.000 0.473 140 P HA -0.004 nan 4.420 nan 0.000 0.216 140 P C 0.430 177.718 177.300 -0.021 0.000 1.153 140 P CA 1.616 64.703 63.100 -0.022 0.000 0.848 140 P CB 0.368 32.062 31.700 -0.011 0.000 0.787 141 K N -0.841 119.545 120.400 -0.024 0.000 2.459 141 K HA 0.189 4.500 4.320 -0.015 0.000 0.193 141 K C 1.797 178.362 176.600 -0.058 0.000 1.030 141 K CA 0.727 56.995 56.287 -0.031 0.000 1.026 141 K CB -0.157 32.328 32.500 -0.025 0.000 0.809 141 K HN 0.050 nan 8.250 nan 0.000 0.504 142 A N 0.849 123.636 122.820 -0.055 0.000 2.095 142 A HA 0.218 4.529 4.320 -0.015 0.000 0.212 142 A C 1.443 178.989 177.584 -0.064 0.000 1.162 142 A CA 0.728 52.723 52.037 -0.070 0.000 0.753 142 A CB -0.130 18.838 19.000 -0.053 0.000 0.840 142 A HN 0.338 nan 8.150 nan 0.000 0.468 143 G N -0.668 108.105 108.800 -0.046 0.000 2.149 143 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.235 143 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.235 143 G C 0.595 175.476 174.900 -0.032 0.000 1.018 143 G CA 1.179 46.259 45.100 -0.033 0.000 0.728 143 G HN 1.264 nan 8.290 nan 0.000 0.508 144 T N -3.521 111.010 114.554 -0.038 0.000 3.044 144 T HA 0.563 4.905 4.350 -0.015 0.000 0.260 144 T C 0.326 174.992 174.700 -0.057 0.000 1.019 144 T CA 0.425 62.499 62.100 -0.043 0.000 0.921 144 T CB 1.338 70.182 68.868 -0.041 0.000 1.053 144 T HN 0.792 nan 8.240 nan 0.000 0.533 145 V N 1.158 121.036 119.914 -0.059 0.000 2.482 145 V HA 0.825 4.936 4.120 -0.015 0.000 0.295 145 V C 0.089 176.133 176.094 -0.083 0.000 1.026 145 V CA -0.245 62.003 62.300 -0.087 0.000 0.856 145 V CB 1.173 32.949 31.823 -0.079 0.000 1.001 145 V HN 0.716 nan 8.190 nan 0.000 0.424 146 G N 2.459 111.184 108.800 -0.124 0.000 2.616 146 G HA2 0.454 4.405 3.960 -0.015 0.000 0.294 146 G HA3 0.454 4.405 3.960 -0.015 0.000 0.294 146 G C -0.558 174.274 174.900 -0.114 0.000 1.489 146 G CA -0.510 44.548 45.100 -0.069 0.000 0.836 146 G HN 0.347 nan 8.290 nan 0.000 0.527 147 F N 0.544 120.494 119.950 0.000 0.000 2.456 147 F HA 0.056 4.574 4.527 -0.017 0.000 0.298 147 F C 2.312 178.114 175.800 0.002 0.000 1.104 147 F CA 0.799 58.800 58.000 0.001 0.000 1.435 147 F CB 0.421 39.421 39.000 0.001 0.000 1.078 147 F HN 0.484 nan 8.300 nan 0.000 0.546 148 N N 1.272 120.065 118.700 0.154 0.000 2.652 148 N HA -0.065 4.667 4.740 -0.015 0.000 0.259 148 N C 1.313 176.852 175.510 0.049 0.000 1.240 148 N CA 0.179 53.284 53.050 0.091 0.000 0.951 148 N CB -0.398 38.132 38.487 0.073 0.000 1.281 148 N HN 0.251 nan 8.380 nan 0.000 0.507 149 I N 1.007 121.598 120.570 0.035 0.000 2.315 149 I HA -0.180 3.982 4.170 -0.015 0.000 0.251 149 I C 2.081 178.205 176.117 0.012 0.000 1.125 149 I CA 1.221 62.523 61.300 0.003 0.000 1.392 149 I CB -0.344 37.644 38.000 -0.020 0.000 1.065 149 I HN 0.400 nan 8.210 nan 0.000 0.424 150 G N -0.973 107.841 108.800 0.023 0.000 2.408 150 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.215 150 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.215 150 G C 1.530 176.442 174.900 0.020 0.000 1.156 150 G CA 0.764 45.876 45.100 0.021 0.000 0.793 150 G HN 0.414 nan 8.290 nan 0.000 0.535 151 E N 0.972 121.186 120.200 0.024 0.000 2.072 151 E HA -0.047 4.294 4.350 -0.015 0.000 0.191 151 E C 2.371 178.983 176.600 0.020 0.000 0.985 151 E CA 0.727 57.141 56.400 0.024 0.000 0.801 151 E CB -0.401 29.315 29.700 0.028 0.000 0.750 151 E HN 0.493 nan 8.360 nan 0.000 0.452 152 I N 0.333 120.913 120.570 0.016 0.000 2.179 152 I HA -0.259 3.902 4.170 -0.015 0.000 0.242 152 I C 2.358 178.481 176.117 0.009 0.000 1.088 152 I CA 1.159 62.465 61.300 0.010 0.000 1.357 152 I CB -0.351 37.648 38.000 -0.001 0.000 1.051 152 I HN 0.141 nan 8.210 nan 0.000 0.409 153 I N 0.380 120.955 120.570 0.009 0.000 2.226 153 I HA -0.277 3.884 4.170 -0.015 0.000 0.245 153 I C 2.771 178.898 176.117 0.016 0.000 1.100 153 I CA 1.340 62.647 61.300 0.011 0.000 1.374 153 I CB -0.471 37.535 38.000 0.011 0.000 1.057 153 I HN 0.157 nan 8.210 nan 0.000 0.413 154 R N 0.814 121.324 120.500 0.017 0.000 2.094 154 R HA -0.208 4.123 4.340 -0.015 0.000 0.239 154 R C 2.270 178.582 176.300 0.021 0.000 1.137 154 R CA 1.834 57.945 56.100 0.018 0.000 0.943 154 R CB -0.331 29.980 30.300 0.018 0.000 0.850 154 R HN 0.444 nan 8.270 nan 0.000 0.433 155 E N 0.359 120.572 120.200 0.021 0.000 2.038 155 E HA -0.230 4.111 4.350 -0.015 0.000 0.195 155 E C 2.122 178.737 176.600 0.026 0.000 1.000 155 E CA 1.436 57.850 56.400 0.024 0.000 0.803 155 E CB -0.223 29.491 29.700 0.024 0.000 0.750 155 E HN 0.342 nan 8.360 nan 0.000 0.448 156 I N 1.482 122.065 120.570 0.022 0.000 2.091 156 I HA -0.309 3.852 4.170 -0.015 0.000 0.239 156 I C 2.183 178.317 176.117 0.029 0.000 1.061 156 I CA 1.221 62.535 61.300 0.023 0.000 1.317 156 I CB -0.331 37.680 38.000 0.018 0.000 1.031 156 I HN 0.020 nan 8.210 nan 0.000 0.401 157 K N 0.978 121.396 120.400 0.029 0.000 2.442 157 K HA -0.096 4.215 4.320 -0.015 0.000 0.199 157 K C 1.617 178.238 176.600 0.035 0.000 1.044 157 K CA 1.251 57.557 56.287 0.033 0.000 0.941 157 K CB -0.392 32.125 32.500 0.028 0.000 0.759 157 K HN 0.387 nan 8.250 nan 0.000 0.472 158 A N 0.307 123.147 122.820 0.033 0.000 2.308 158 A HA 0.358 4.669 4.320 -0.015 0.000 0.217 158 A C 1.141 178.752 177.584 0.044 0.000 1.216 158 A CA 0.592 52.650 52.037 0.035 0.000 0.864 158 A CB 0.083 19.100 19.000 0.028 0.000 0.902 158 A HN 0.326 nan 8.150 nan 0.000 0.499 159 G N -0.457 108.371 108.800 0.047 0.000 2.167 159 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.194 159 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.194 159 G C 0.091 175.018 174.900 0.046 0.000 1.027 159 G CA 0.098 45.232 45.100 0.056 0.000 0.717 159 G HN 0.656 nan 8.290 nan 0.000 0.501 160 R N 0.332 120.856 120.500 0.039 0.000 2.441 160 R HA 0.674 5.005 4.340 -0.015 0.000 0.284 160 R C 0.966 177.286 176.300 0.034 0.000 1.070 160 R CA -0.251 55.875 56.100 0.043 0.000 1.047 160 R CB 0.318 30.642 30.300 0.039 0.000 1.016 160 R HN 0.645 nan 8.270 nan 0.000 0.477 161 I N -0.896 119.704 120.570 0.049 0.000 2.957 161 I HA 0.556 4.717 4.170 -0.015 0.000 0.310 161 I C -0.827 175.328 176.117 0.062 0.000 1.063 161 I CA -1.069 60.249 61.300 0.031 0.000 1.033 161 I CB 2.281 40.272 38.000 -0.016 0.000 1.230 161 I HN 0.523 nan 8.210 nan 0.000 0.447 162 E N 2.040 122.253 120.200 0.021 0.000 2.249 162 E HA 0.700 5.041 4.350 -0.015 0.000 0.263 162 E C -1.678 174.959 176.600 0.062 0.000 0.950 162 E CA -0.676 55.691 56.400 -0.055 0.000 0.827 162 E CB 2.522 32.173 29.700 -0.082 0.000 1.220 162 E HN 0.568 nan 8.360 nan 0.000 0.411 163 F N -0.839 119.092 119.950 -0.031 0.000 2.639 163 F HA 0.541 5.056 4.527 -0.019 0.000 0.320 163 F C -1.257 174.539 175.800 -0.007 0.000 1.128 163 F CA -1.012 56.986 58.000 -0.004 0.000 1.037 163 F CB 1.201 40.272 39.000 0.118 0.000 1.288 163 F HN 0.280 nan 8.300 nan 0.000 0.463 164 R N 4.070 124.645 120.500 0.125 0.000 2.533 164 R HA 0.352 4.683 4.340 -0.015 0.000 0.288 164 R C -1.048 175.298 176.300 0.077 0.000 1.039 164 R CA -0.706 55.431 56.100 0.062 0.000 0.909 164 R CB 1.454 31.752 30.300 -0.004 0.000 1.195 164 R HN 0.991 nan 8.270 nan 0.000 0.438 165 N N 2.517 121.263 118.700 0.077 0.000 2.374 165 N HA -0.076 4.655 4.740 -0.015 0.000 0.241 165 N C -0.892 174.631 175.510 0.022 0.000 1.262 165 N CA 0.167 53.229 53.050 0.021 0.000 0.880 165 N CB 0.761 39.269 38.487 0.035 0.000 1.105 165 N HN 0.617 nan 8.380 nan 0.000 0.438 166 D N -0.902 119.504 120.400 0.009 0.000 2.387 166 D HA 0.102 4.733 4.640 -0.015 0.000 0.255 166 D C 0.997 177.325 176.300 0.048 0.000 1.081 166 D CA -0.782 53.250 54.000 0.053 0.000 0.994 166 D CB 0.781 41.653 40.800 0.118 0.000 1.127 166 D HN 0.673 nan 8.370 nan 0.000 0.513 167 K N -1.279 119.151 120.400 0.050 0.000 2.589 167 K HA -0.164 4.148 4.320 -0.015 0.000 0.195 167 K C 0.880 177.505 176.600 0.041 0.000 1.040 167 K CA 1.573 57.885 56.287 0.042 0.000 0.950 167 K CB -0.628 31.894 32.500 0.037 0.000 0.781 167 K HN 0.508 nan 8.250 nan 0.000 0.486 168 T N -4.188 110.395 114.554 0.049 0.000 3.054 168 T HA 0.286 4.627 4.350 -0.015 0.000 0.255 168 T C 1.160 175.883 174.700 0.039 0.000 1.035 168 T CA 0.069 62.197 62.100 0.046 0.000 0.941 168 T CB 0.480 69.382 68.868 0.057 0.000 1.026 168 T HN 0.417 nan 8.240 nan 0.000 0.533 169 G N 0.819 109.638 108.800 0.032 0.000 2.149 169 G HA2 0.133 4.084 3.960 -0.015 0.000 0.235 169 G HA3 0.133 4.084 3.960 -0.015 0.000 0.235 169 G C 0.095 174.988 174.900 -0.010 0.000 1.018 169 G CA -0.199 44.911 45.100 0.017 0.000 0.728 169 G HN 1.227 nan 8.290 nan 0.000 0.508 170 A N -0.706 122.102 122.820 -0.020 0.000 2.380 170 A HA 0.940 5.252 4.320 -0.015 0.000 0.315 170 A C -0.420 176.985 177.584 -0.298 0.000 1.101 170 A CA -0.423 51.568 52.037 -0.078 0.000 0.771 170 A CB 1.898 20.941 19.000 0.071 0.000 1.287 170 A HN 1.425 nan 8.150 nan 0.000 0.436 171 I N 1.169 121.471 120.570 -0.446 0.000 2.686 171 I HA 0.565 4.727 4.170 -0.015 0.000 0.295 171 I C -1.383 174.409 176.117 -0.542 0.000 1.114 171 I CA -0.465 60.535 61.300 -0.499 0.000 1.038 171 I CB 1.704 39.634 38.000 -0.116 0.000 1.238 171 I HN 0.846 nan 8.210 nan 0.000 0.420 172 H N 5.496 124.611 119.070 0.075 0.000 2.895 172 H HA 0.899 5.447 4.556 -0.013 0.000 0.373 172 H C -1.270 173.939 175.328 -0.198 0.000 1.174 172 H CA -1.135 54.835 56.048 -0.131 0.000 1.144 172 H CB 1.885 31.485 29.762 -0.269 0.000 1.793 172 H HN 0.731 nan 8.280 nan 0.000 0.551 173 A N 2.117 124.755 122.820 -0.304 0.000 2.594 173 A HA 0.485 4.796 4.320 -0.015 0.000 0.296 173 A C -3.131 174.189 177.584 -0.440 0.000 1.056 173 A CA -1.362 50.392 52.037 -0.472 0.000 0.693 173 A CB 2.024 20.436 19.000 -0.980 0.000 1.278 173 A HN 0.419 nan 8.150 nan 0.000 0.408 174 P HA 0.396 nan 4.420 nan 0.000 0.284 174 P C 0.331 177.483 177.300 -0.247 0.000 1.253 174 P CA -0.089 62.875 63.100 -0.226 0.000 0.800 174 P CB 1.569 33.177 31.700 -0.153 0.000 0.961 175 V N -0.658 119.133 119.914 -0.205 0.000 3.252 175 V HA 0.675 4.786 4.120 -0.015 0.000 0.320 175 V C 0.366 176.346 176.094 -0.189 0.000 1.459 175 V CA 0.441 62.649 62.300 -0.153 0.000 1.095 175 V CB -0.126 31.650 31.823 -0.079 0.000 0.997 175 V HN 0.848 nan 8.190 nan 0.000 0.469 176 G N 0.060 108.649 108.800 -0.353 0.000 2.350 176 G HA2 0.316 4.267 3.960 -0.015 0.000 0.276 176 G HA3 0.316 4.267 3.960 -0.015 0.000 0.276 176 G C -1.874 172.503 174.900 -0.872 0.000 1.313 176 G CA -0.747 43.826 45.100 -0.878 0.000 0.903 176 G HN 0.172 nan 8.290 nan 0.000 0.490 177 K N -0.362 119.217 120.400 -1.368 0.000 2.328 177 K HA 0.763 5.074 4.320 -0.015 0.000 0.246 177 K C 1.124 177.515 176.600 -0.349 0.000 0.955 177 K CA -0.175 55.771 56.287 -0.568 0.000 0.817 177 K CB 1.695 34.056 32.500 -0.231 0.000 1.208 177 K HN 0.873 nan 8.250 nan 0.000 0.432 178 A N 0.838 123.542 122.820 -0.193 0.000 2.125 178 A HA -0.139 4.172 4.320 -0.015 0.000 0.219 178 A C 1.697 179.262 177.584 -0.032 0.000 1.156 178 A CA 2.177 54.141 52.037 -0.122 0.000 0.671 178 A CB -0.453 18.461 19.000 -0.143 0.000 0.794 178 A HN 0.700 nan 8.150 nan 0.000 0.459 179 S N -1.213 114.507 115.700 0.034 0.000 2.470 179 S HA 0.126 4.587 4.470 -0.015 0.000 0.225 179 S C 0.521 175.235 174.600 0.190 0.000 1.006 179 S CA -0.368 57.889 58.200 0.094 0.000 0.934 179 S CB -0.528 62.731 63.200 0.099 0.000 0.778 179 S HN 0.176 nan 8.310 nan 0.000 0.517 180 F N 3.612 123.527 119.950 -0.058 0.000 2.650 180 F HA 0.290 4.808 4.527 -0.016 0.000 0.355 180 F C -2.030 173.715 175.800 -0.092 0.000 1.163 180 F CA -1.977 55.982 58.000 -0.068 0.000 1.374 180 F CB -0.650 38.313 39.000 -0.062 0.000 1.065 180 F HN 0.064 nan 8.300 nan 0.000 0.616 181 P HA 0.105 nan 4.420 nan 0.000 0.271 181 P C -2.038 175.226 177.300 -0.061 0.000 1.218 181 P CA -0.800 62.267 63.100 -0.056 0.000 0.780 181 P CB 0.414 32.044 31.700 -0.116 0.000 0.901 182 P HA -0.264 nan 4.420 nan 0.000 0.217 182 P C 1.365 178.552 177.300 -0.187 0.000 1.162 182 P CA 1.674 64.598 63.100 -0.294 0.000 0.901 182 P CB -0.025 31.258 31.700 -0.695 0.000 0.793 183 E N -0.712 119.411 120.200 -0.129 0.000 2.152 183 E HA -0.157 4.184 4.350 -0.015 0.000 0.192 183 E C 1.939 178.517 176.600 -0.037 0.000 0.983 183 E CA 0.864 57.236 56.400 -0.047 0.000 0.818 183 E CB -0.155 29.533 29.700 -0.021 0.000 0.758 183 E HN 0.258 nan 8.360 nan 0.000 0.467 184 K N 0.480 120.801 120.400 -0.132 0.000 2.032 184 K HA -0.146 4.165 4.320 -0.015 0.000 0.209 184 K C 2.333 179.026 176.600 0.154 0.000 1.048 184 K CA 0.898 57.026 56.287 -0.264 0.000 0.927 184 K CB -0.200 32.022 32.500 -0.463 0.000 0.712 184 K HN 0.155 nan 8.250 nan 0.000 0.441 185 L N 0.443 121.773 121.223 0.178 0.000 2.012 185 L HA -0.244 4.087 4.340 -0.015 0.000 0.210 185 L C 2.616 179.562 176.870 0.128 0.000 1.073 185 L CA 1.344 56.290 54.840 0.176 0.000 0.748 185 L CB -0.627 41.467 42.059 0.058 0.000 0.891 185 L HN 0.231 nan 8.230 nan 0.000 0.431 186 A N -0.214 122.656 122.820 0.085 0.000 1.908 186 A HA -0.260 4.051 4.320 -0.015 0.000 0.218 186 A C 1.928 179.581 177.584 0.115 0.000 1.181 186 A CA 2.120 54.205 52.037 0.081 0.000 0.627 186 A CB -0.594 18.445 19.000 0.064 0.000 0.818 186 A HN 0.389 nan 8.150 nan 0.000 0.445 187 D N -0.083 120.419 120.400 0.171 0.000 2.123 187 D HA -0.134 4.497 4.640 -0.015 0.000 0.196 187 D C 1.633 178.027 176.300 0.158 0.000 0.992 187 D CA 1.417 55.534 54.000 0.194 0.000 0.833 187 D CB -0.438 40.584 40.800 0.370 0.000 0.954 187 D HN 0.399 nan 8.370 nan 0.000 0.455 188 N N 0.232 119.062 118.700 0.218 0.000 2.188 188 N HA -0.030 4.702 4.740 -0.015 0.000 0.184 188 N C 1.939 177.524 175.510 0.126 0.000 1.018 188 N CA 0.361 53.509 53.050 0.164 0.000 0.858 188 N CB -0.151 38.464 38.487 0.213 0.000 0.989 188 N HN 0.249 nan 8.380 nan 0.000 0.426 189 I N 0.435 121.072 120.570 0.112 0.000 2.315 189 I HA -0.186 3.976 4.170 -0.015 0.000 0.248 189 I C 2.017 178.180 176.117 0.077 0.000 1.117 189 I CA 0.882 62.244 61.300 0.103 0.000 1.404 189 I CB -0.070 37.972 38.000 0.070 0.000 1.071 189 I HN 0.100 nan 8.210 nan 0.000 0.419 190 R N 0.786 121.320 120.500 0.056 0.000 2.090 190 R HA -0.050 4.281 4.340 -0.015 0.000 0.228 190 R C 2.469 178.782 176.300 0.022 0.000 1.110 190 R CA 1.220 57.332 56.100 0.020 0.000 0.973 190 R CB -0.430 29.890 30.300 0.033 0.000 0.869 190 R HN 0.327 nan 8.270 nan 0.000 0.440 191 A N 1.494 124.350 122.820 0.059 0.000 1.865 191 A HA -0.223 4.088 4.320 -0.015 0.000 0.217 191 A C 1.957 179.590 177.584 0.083 0.000 1.191 191 A CA 1.355 53.432 52.037 0.066 0.000 0.623 191 A CB -0.691 18.352 19.000 0.072 0.000 0.826 191 A HN 0.359 nan 8.150 nan 0.000 0.444 192 F N 0.809 120.716 119.950 -0.072 0.000 2.102 192 F HA -0.145 4.373 4.527 -0.015 0.000 0.298 192 F C 1.967 177.645 175.800 -0.204 0.000 1.105 192 F CA 1.341 59.246 58.000 -0.159 0.000 1.239 192 F CB -0.549 38.360 39.000 -0.152 0.000 0.991 192 F HN 0.197 nan 8.300 nan 0.000 0.474 193 I N 0.299 120.649 120.570 -0.366 0.000 2.163 193 I HA -0.341 3.820 4.170 -0.015 0.000 0.243 193 I C 2.590 178.546 176.117 -0.268 0.000 1.085 193 I CA 1.592 62.624 61.300 -0.446 0.000 1.347 193 I CB -0.501 37.336 38.000 -0.271 0.000 1.044 193 I HN 0.097 nan 8.210 nan 0.000 0.408 194 R N 0.618 121.044 120.500 -0.124 0.000 2.120 194 R HA -0.120 4.211 4.340 -0.015 0.000 0.234 194 R C 2.449 178.744 176.300 -0.008 0.000 1.123 194 R CA 1.304 57.385 56.100 -0.033 0.000 0.975 194 R CB -0.437 29.870 30.300 0.012 0.000 0.866 194 R HN 0.383 nan 8.270 nan 0.000 0.446 195 A N 1.403 124.192 122.820 -0.052 0.000 1.883 195 A HA -0.153 4.158 4.320 -0.015 0.000 0.217 195 A C 2.166 179.756 177.584 0.010 0.000 1.186 195 A CA 1.201 53.256 52.037 0.030 0.000 0.624 195 A CB -0.562 18.413 19.000 -0.041 0.000 0.822 195 A HN 0.177 nan 8.150 nan 0.000 0.444 196 L N -0.637 120.398 121.223 -0.312 0.000 2.012 196 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 196 L C 2.623 179.691 176.870 0.330 0.000 1.073 196 L CA 1.902 56.659 54.840 -0.137 0.000 0.748 196 L CB -0.703 41.105 42.059 -0.420 0.000 0.891 196 L HN 0.494 nan 8.230 nan 0.000 0.431 197 E N 0.152 120.502 120.200 0.250 0.000 2.153 197 E HA -0.175 4.167 4.350 -0.015 0.000 0.194 197 E C 2.039 178.669 176.600 0.050 0.000 0.988 197 E CA 1.014 57.544 56.400 0.216 0.000 0.811 197 E CB -0.179 29.613 29.700 0.153 0.000 0.746 197 E HN 0.494 nan 8.360 nan 0.000 0.466 198 A N 0.575 123.465 122.820 0.116 0.000 2.235 198 A HA -0.073 4.238 4.320 -0.015 0.000 0.208 198 A C 0.670 178.235 177.584 -0.032 0.000 1.172 198 A CA 0.737 52.800 52.037 0.043 0.000 0.786 198 A CB -0.322 18.722 19.000 0.073 0.000 0.804 198 A HN 0.185 nan 8.150 nan 0.000 0.479 199 H N -1.061 118.037 119.070 0.047 0.000 2.662 199 H HA 0.216 4.771 4.556 -0.002 0.000 0.268 199 H C 0.268 175.572 175.328 -0.040 0.000 1.152 199 H CA -0.320 55.777 56.048 0.082 0.000 1.072 199 H CB 0.256 30.175 29.762 0.261 0.000 1.660 199 H HN 0.369 nan 8.280 nan 0.000 0.584 200 K N 2.525 122.761 120.400 -0.273 0.000 2.416 200 K HA 0.105 4.416 4.320 -0.015 0.000 0.283 200 K C -2.461 173.964 176.600 -0.291 0.000 1.037 200 K CA -1.495 54.337 56.287 -0.758 0.000 0.995 200 K CB 0.501 32.343 32.500 -1.098 0.000 0.938 200 K HN 0.018 nan 8.250 nan 0.000 0.475 201 P HA 0.008 nan 4.420 nan 0.000 0.272 201 P C 0.340 177.596 177.300 -0.073 0.000 1.230 201 P CA -0.403 62.668 63.100 -0.049 0.000 0.788 201 P CB 0.708 32.422 31.700 0.025 0.000 0.949 202 E N 1.356 121.530 120.200 -0.043 0.000 2.001 202 E HA -0.110 4.232 4.350 -0.015 0.000 0.195 202 E C 2.081 178.664 176.600 -0.028 0.000 1.002 202 E CA 1.967 58.343 56.400 -0.040 0.000 0.819 202 E CB -1.103 28.582 29.700 -0.025 0.000 0.769 202 E HN 0.666 nan 8.360 nan 0.000 0.454 203 G N 0.682 109.477 108.800 -0.009 0.000 2.882 203 G HA2 0.095 4.047 3.960 -0.015 0.000 0.206 203 G HA3 0.095 4.047 3.960 -0.015 0.000 0.206 203 G C 0.498 175.405 174.900 0.012 0.000 1.155 203 G CA 0.465 45.566 45.100 0.002 0.000 0.800 203 G HN 0.318 nan 8.290 nan 0.000 0.524 204 A N 0.579 123.404 122.820 0.008 0.000 2.546 204 A HA 0.455 4.766 4.320 -0.015 0.000 0.243 204 A C 0.343 177.948 177.584 0.036 0.000 1.063 204 A CA 0.318 52.376 52.037 0.035 0.000 0.757 204 A CB 0.429 19.442 19.000 0.022 0.000 0.991 204 A HN 0.115 nan 8.150 nan 0.000 0.503 205 K N 1.565 121.999 120.400 0.056 0.000 2.244 205 K HA 0.637 4.948 4.320 -0.015 0.000 0.260 205 K C 0.588 177.227 176.600 0.065 0.000 0.951 205 K CA 0.653 56.969 56.287 0.048 0.000 0.826 205 K CB 1.291 33.814 32.500 0.039 0.000 1.108 205 K HN 1.754 nan 8.250 nan 0.000 0.433 206 G N 1.541 110.374 108.800 0.055 0.000 2.741 206 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.222 206 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.222 206 G C -0.634 174.321 174.900 0.092 0.000 1.364 206 G CA -0.771 44.365 45.100 0.062 0.000 0.866 206 G HN 0.450 nan 8.290 nan 0.000 0.555 207 T N 1.455 116.061 114.554 0.087 0.000 2.792 207 T HA 0.252 4.594 4.350 -0.015 0.000 0.286 207 T C 1.216 176.017 174.700 0.168 0.000 0.970 207 T CA 0.846 63.014 62.100 0.113 0.000 1.187 207 T CB 0.467 69.380 68.868 0.075 0.000 0.915 207 T HN 0.700 nan 8.240 nan 0.000 0.529 208 F N 4.129 124.089 119.950 0.017 0.000 2.014 208 F HA 0.056 4.580 4.527 -0.006 0.000 0.295 208 F C 1.151 176.953 175.800 0.003 0.000 1.145 208 F CA 1.201 59.208 58.000 0.012 0.000 1.178 208 F CB -0.262 38.745 39.000 0.012 0.000 0.972 208 F HN 0.435 nan 8.300 nan 0.000 0.476 209 L N 2.376 123.532 121.223 -0.112 0.000 2.387 209 L HA 0.194 4.525 4.340 -0.015 0.000 0.267 209 L C 1.441 178.251 176.870 -0.099 0.000 1.197 209 L CA -0.106 54.583 54.840 -0.252 0.000 1.070 209 L CB -0.003 41.939 42.059 -0.195 0.000 1.349 209 L HN 0.196 nan 8.230 nan 0.000 0.422 210 R N 0.852 121.302 120.500 -0.082 0.000 2.127 210 R HA -0.098 4.233 4.340 -0.015 0.000 0.238 210 R C 0.572 176.861 176.300 -0.018 0.000 1.134 210 R CA 1.212 57.300 56.100 -0.021 0.000 0.975 210 R CB -0.080 30.219 30.300 -0.002 0.000 0.865 210 R HN 0.709 nan 8.270 nan 0.000 0.447 211 S N -1.808 113.871 115.700 -0.034 0.000 2.578 211 S HA 0.487 4.948 4.470 -0.015 0.000 0.272 211 S C -1.038 173.535 174.600 -0.044 0.000 1.145 211 S CA -1.144 57.030 58.200 -0.044 0.000 0.835 211 S CB 2.197 65.434 63.200 0.062 0.000 1.104 211 S HN -0.143 nan 8.310 nan 0.000 0.458 212 V N 2.108 121.934 119.914 -0.145 0.000 2.851 212 V HA 0.635 4.746 4.120 -0.015 0.000 0.307 212 V C -1.778 174.231 176.094 -0.143 0.000 1.129 212 V CA -0.506 61.757 62.300 -0.061 0.000 0.932 212 V CB 1.702 33.451 31.823 -0.123 0.000 1.024 212 V HN 0.963 nan 8.190 nan 0.000 0.426 213 Y N 2.172 122.516 120.300 0.073 0.000 2.633 213 Y HA 0.831 5.372 4.550 -0.015 0.000 0.339 213 Y C -0.148 175.813 175.900 0.102 0.000 1.045 213 Y CA -1.039 57.108 58.100 0.078 0.000 1.098 213 Y CB 2.296 40.799 38.460 0.072 0.000 1.296 213 Y HN 0.351 nan 8.280 nan 0.000 0.494 214 V N 0.639 120.701 119.914 0.247 0.000 2.709 214 V HA 0.787 4.898 4.120 -0.015 0.000 0.308 214 V C -0.369 175.790 176.094 0.109 0.000 1.062 214 V CA -0.473 61.911 62.300 0.140 0.000 0.901 214 V CB 1.854 33.704 31.823 0.044 0.000 1.003 214 V HN 0.896 nan 8.190 nan 0.000 0.425 215 T N 1.902 116.508 114.554 0.086 0.000 2.661 215 T HA 0.662 5.003 4.350 -0.015 0.000 0.305 215 T C -0.639 174.065 174.700 0.005 0.000 1.441 215 T CA 0.380 62.501 62.100 0.035 0.000 0.999 215 T CB 1.958 70.854 68.868 0.046 0.000 1.650 215 T HN 1.044 nan 8.240 nan 0.000 0.489 216 T N -0.757 113.785 114.554 -0.020 0.000 2.883 216 T HA 0.681 5.022 4.350 -0.015 0.000 0.284 216 T C 0.478 175.166 174.700 -0.021 0.000 1.041 216 T CA -0.495 61.574 62.100 -0.052 0.000 1.007 216 T CB 0.767 69.575 68.868 -0.099 0.000 1.220 216 T HN 0.722 nan 8.240 nan 0.000 0.552 220 P HA 0.499 nan 4.420 nan 0.000 0.337 220 P C -0.004 177.257 177.300 -0.064 0.000 1.340 220 P CA 0.070 63.123 63.100 -0.078 0.000 0.764 220 P CB 0.886 32.413 31.700 -0.288 0.000 1.718 221 S N -1.692 113.974 115.700 -0.058 0.000 2.627 221 S HA 0.636 5.097 4.470 -0.015 0.000 0.283 221 S C -0.810 173.815 174.600 0.041 0.000 1.127 221 S CA -0.711 57.486 58.200 -0.005 0.000 0.863 221 S CB 1.317 64.497 63.200 -0.034 0.000 1.121 221 S HN 0.440 nan 8.310 nan 0.000 0.479 222 V N -0.344 119.622 119.914 0.087 0.000 2.569 222 V HA 0.659 4.770 4.120 -0.015 0.000 0.301 222 V C -0.245 175.903 176.094 0.090 0.000 1.044 222 V CA -0.979 61.325 62.300 0.008 0.000 0.874 222 V CB 1.381 32.975 31.823 -0.383 0.000 1.002 222 V HN 1.104 nan 8.190 nan 0.000 0.424 223 R N 3.992 124.501 120.500 0.015 0.000 2.491 223 R HA 0.645 4.976 4.340 -0.015 0.000 0.283 223 R C -0.313 175.904 176.300 -0.138 0.000 1.072 223 R CA -0.132 55.713 56.100 -0.424 0.000 1.048 223 R CB 0.813 30.824 30.300 -0.482 0.000 0.983 223 R HN 0.975 nan 8.270 nan 0.000 0.450 224 I N -0.007 120.453 120.570 -0.183 0.000 3.067 224 I HA 0.468 4.629 4.170 -0.015 0.000 0.312 224 I C -0.769 175.297 176.117 -0.085 0.000 1.073 224 I CA -1.329 59.937 61.300 -0.057 0.000 1.016 224 I CB 1.919 39.904 38.000 -0.026 0.000 1.227 224 I HN 0.395 nan 8.210 nan 0.000 0.456 225 N N 2.532 121.209 118.700 -0.040 0.000 2.414 225 N HA 0.412 5.144 4.740 -0.015 0.000 0.256 225 N C -2.084 173.369 175.510 -0.094 0.000 1.029 225 N CA -2.336 50.690 53.050 -0.041 0.000 0.948 225 N CB 1.323 39.815 38.487 0.007 0.000 1.102 225 N HN 0.325 nan 8.380 nan 0.000 0.496 226 P HA -0.088 nan 4.420 nan 0.000 0.221 226 P C -0.707 176.277 177.300 -0.526 0.000 1.145 226 P CA 1.347 64.210 63.100 -0.395 0.000 0.795 226 P CB 0.038 31.421 31.700 -0.529 0.000 0.775 227 H N -1.337 117.727 119.070 -0.011 0.000 2.482 227 H HA 0.460 5.006 4.556 -0.016 0.000 0.231 227 H C 0.012 175.343 175.328 0.005 0.000 1.612 227 H CA -0.248 55.799 56.048 -0.002 0.000 1.279 227 H CB 0.026 29.788 29.762 -0.001 0.000 1.562 227 H HN -0.075 nan 8.280 nan 0.000 0.553 228 S N 0.000 115.730 115.700 0.050 0.000 2.498 228 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 228 S CA 0.000 58.230 58.200 0.050 0.000 1.107 228 S CB 0.000 63.223 63.200 0.038 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517