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 2buf_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQTPEMTKP DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRKR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 L N 2.264 123.491 121.223 0.007 0.000 2.617 3 L HA 0.571 4.911 4.340 -0.000 0.000 0.259 3 L C -0.035 176.839 176.870 0.006 0.000 0.995 3 L CA -0.155 54.689 54.840 0.007 0.000 0.899 3 L CB 1.006 43.069 42.059 0.007 0.000 1.181 3 L HN 0.881 nan 8.230 nan 0.000 0.437 4 S N 2.570 118.273 115.700 0.005 0.000 2.596 4 S HA 0.371 4.841 4.470 -0.000 0.000 0.260 4 S C 1.255 175.858 174.600 0.004 0.000 1.336 4 S CA -0.261 57.942 58.200 0.005 0.000 0.993 4 S CB 0.772 63.975 63.200 0.005 0.000 0.923 4 S HN 0.653 nan 8.310 nan 0.000 0.567 5 R N 1.184 121.686 120.500 0.003 0.000 2.070 5 R HA 0.001 4.341 4.340 -0.000 0.000 0.233 5 R C 1.715 178.017 176.300 0.003 0.000 1.137 5 R CA 1.626 57.728 56.100 0.003 0.000 0.945 5 R CB -1.467 28.835 30.300 0.002 0.000 0.845 5 R HN 0.768 nan 8.270 nan 0.000 0.430 6 D N 0.298 120.700 120.400 0.004 0.000 2.157 6 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 6 D C 1.153 177.456 176.300 0.005 0.000 1.004 6 D CA 1.907 55.910 54.000 0.004 0.000 0.854 6 D CB -0.220 40.583 40.800 0.004 0.000 0.936 6 D HN 0.194 nan 8.370 nan 0.000 0.446 7 D N -1.859 118.545 120.400 0.006 0.000 2.355 7 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 7 D C 1.281 177.586 176.300 0.008 0.000 1.004 7 D CA 0.371 54.375 54.000 0.008 0.000 0.880 7 D CB 0.208 41.013 40.800 0.008 0.000 0.911 7 D HN 0.231 nan 8.370 nan 0.000 0.528 8 A N -0.121 122.702 122.820 0.005 0.000 2.063 8 A HA 0.366 4.686 4.320 -0.000 0.000 0.211 8 A C 2.138 179.723 177.584 0.002 0.000 1.177 8 A CA 0.835 52.875 52.037 0.004 0.000 0.759 8 A CB -0.094 18.907 19.000 0.003 0.000 0.857 8 A HN 0.143 nan 8.150 nan 0.000 0.468 9 A N -0.276 122.545 122.820 0.003 0.000 1.978 9 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 9 A C 2.115 179.701 177.584 0.002 0.000 1.170 9 A CA 1.783 53.821 52.037 0.002 0.000 0.636 9 A CB -0.438 18.563 19.000 0.002 0.000 0.810 9 A HN 0.635 nan 8.150 nan 0.000 0.448 10 Q N -0.375 119.428 119.800 0.005 0.000 1.994 10 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 10 Q C 2.065 178.069 176.000 0.005 0.000 0.976 10 Q CA 1.756 57.563 55.803 0.007 0.000 0.828 10 Q CB -0.213 28.531 28.738 0.010 0.000 0.894 10 Q HN 0.381 nan 8.270 nan 0.000 0.432 11 V N 1.663 121.581 119.914 0.006 0.000 2.278 11 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 11 V C 2.392 178.480 176.094 -0.010 0.000 1.062 11 V CA 2.064 64.365 62.300 0.003 0.000 1.038 11 V CB -1.362 30.464 31.823 0.005 0.000 0.646 11 V HN 0.538 nan 8.190 nan 0.000 0.447 12 A N 0.237 123.052 122.820 -0.008 0.000 1.837 12 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 12 A C 2.321 179.896 177.584 -0.015 0.000 1.210 12 A CA 2.549 54.578 52.037 -0.013 0.000 0.632 12 A CB -0.765 18.230 19.000 -0.008 0.000 0.843 12 A HN 0.554 nan 8.150 nan 0.000 0.448 13 K N -0.735 119.660 120.400 -0.008 0.000 2.286 13 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 13 K C 1.411 178.008 176.600 -0.005 0.000 1.045 13 K CA 1.806 58.090 56.287 -0.005 0.000 0.935 13 K CB -0.181 32.320 32.500 0.000 0.000 0.737 13 K HN 0.288 nan 8.250 nan 0.000 0.460 14 V N 0.306 120.215 119.914 -0.009 0.000 3.085 14 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 14 V C 1.842 177.910 176.094 -0.043 0.000 1.114 14 V CA 0.457 62.750 62.300 -0.011 0.000 1.108 14 V CB 0.081 31.905 31.823 0.002 0.000 0.798 14 V HN 0.247 nan 8.190 nan 0.000 0.471 15 L N -0.005 121.179 121.223 -0.065 0.000 2.156 15 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 15 L C 2.446 179.251 176.870 -0.107 0.000 1.095 15 L CA 1.889 56.648 54.840 -0.135 0.000 0.770 15 L CB -0.574 41.415 42.059 -0.117 0.000 0.914 15 L HN 0.292 nan 8.230 nan 0.000 0.439 16 S N -0.158 115.507 115.700 -0.059 0.000 2.380 16 S HA -0.243 4.227 4.470 -0.000 0.000 0.217 16 S C 1.792 176.378 174.600 -0.023 0.000 1.036 16 S CA 1.709 59.885 58.200 -0.041 0.000 1.050 16 S CB -0.313 62.871 63.200 -0.026 0.000 1.016 16 S HN 0.598 nan 8.310 nan 0.000 0.419 17 E N 0.560 120.761 120.200 0.002 0.000 2.284 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 17 E C 1.693 178.365 176.600 0.120 0.000 1.008 17 E CA 1.003 57.430 56.400 0.044 0.000 0.829 17 E CB -0.185 29.547 29.700 0.055 0.000 0.744 17 E HN 0.538 nan 8.360 nan 0.000 0.491 18 A N -0.016 122.851 122.820 0.078 0.000 2.303 18 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 18 A C 1.830 179.434 177.584 0.033 0.000 1.205 18 A CA -0.212 51.917 52.037 0.155 0.000 0.875 18 A CB 0.035 18.985 19.000 -0.083 0.000 0.910 18 A HN 0.122 nan 8.150 nan 0.000 0.501 19 L N -0.066 121.129 121.223 -0.046 0.000 2.127 19 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 19 L C -0.681 176.137 176.870 -0.087 0.000 1.089 19 L CA 1.431 56.220 54.840 -0.084 0.000 0.757 19 L CB -0.770 41.243 42.059 -0.076 0.000 0.899 19 L HN 0.236 nan 8.230 nan 0.000 0.434 20 P HA -0.188 nan 4.420 nan 0.000 0.214 20 P C 1.108 178.252 177.300 -0.261 0.000 1.162 20 P CA 1.448 64.419 63.100 -0.216 0.000 0.879 20 P CB -0.054 31.458 31.700 -0.314 0.000 0.786 21 Y N -0.553 119.664 120.300 -0.140 0.000 2.053 21 Y HA -0.235 4.315 4.550 -0.000 0.000 0.277 21 Y C 2.436 178.187 175.900 -0.249 0.000 1.159 21 Y CA 1.211 59.214 58.100 -0.162 0.000 1.125 21 Y CB -1.527 36.931 38.460 -0.003 0.000 0.969 21 Y HN -0.145 nan 8.280 nan 0.000 0.492 22 I N -0.108 120.502 120.570 0.068 0.000 2.068 22 I HA -0.437 3.733 4.170 -0.000 0.000 0.238 22 I C 2.664 178.751 176.117 -0.050 0.000 1.046 22 I CA 1.959 63.305 61.300 0.076 0.000 1.306 22 I CB -0.562 37.415 38.000 -0.039 0.000 1.023 22 I HN 0.177 nan 8.210 nan 0.000 0.399 23 R N 1.364 121.805 120.500 -0.099 0.000 2.204 23 R HA -0.244 4.096 4.340 -0.000 0.000 0.253 23 R C 2.329 178.516 176.300 -0.189 0.000 1.172 23 R CA 1.647 57.680 56.100 -0.111 0.000 0.994 23 R CB -0.391 29.844 30.300 -0.109 0.000 0.874 23 R HN 0.380 nan 8.270 nan 0.000 0.462 24 R N -0.141 120.121 120.500 -0.397 0.000 2.339 24 R HA -0.096 4.244 4.340 -0.000 0.000 0.199 24 R C 0.407 176.398 176.300 -0.515 0.000 1.018 24 R CA 1.094 56.886 56.100 -0.514 0.000 1.036 24 R CB 0.000 29.909 30.300 -0.652 0.000 0.899 24 R HN 0.341 nan 8.270 nan 0.000 0.473 25 F N -0.075 119.910 119.950 0.057 0.000 2.728 25 F HA 0.234 4.761 4.527 0.000 0.000 0.314 25 F C 0.449 176.275 175.800 0.044 0.000 1.094 25 F CA -0.857 57.179 58.000 0.060 0.000 1.217 25 F CB 0.791 39.840 39.000 0.081 0.000 1.056 25 F HN -0.286 nan 8.300 nan 0.000 0.577 26 V N 1.844 121.840 119.914 0.136 0.000 2.458 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 26 V C 0.949 177.088 176.094 0.075 0.000 1.009 26 V CA 1.327 63.680 62.300 0.088 0.000 1.091 26 V CB -0.212 31.632 31.823 0.034 0.000 0.960 26 V HN 0.666 nan 8.190 nan 0.000 0.476 27 G N 4.315 113.162 108.800 0.079 0.000 3.330 27 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.197 27 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.197 27 G C 0.094 175.037 174.900 0.073 0.000 1.284 27 G CA 0.094 45.232 45.100 0.063 0.000 0.921 27 G HN 0.694 nan 8.290 nan 0.000 0.466 28 K N 1.110 121.572 120.400 0.103 0.000 2.354 28 K HA 0.789 5.109 4.320 -0.000 0.000 0.238 28 K C -0.174 176.474 176.600 0.081 0.000 1.068 28 K CA -0.000 56.340 56.287 0.089 0.000 0.925 28 K CB 1.002 33.560 32.500 0.096 0.000 1.286 28 K HN 0.174 nan 8.250 nan 0.000 0.500 29 T N 1.959 116.550 114.554 0.061 0.000 2.845 29 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 29 T C -0.572 174.145 174.700 0.029 0.000 0.980 29 T CA -0.534 61.593 62.100 0.045 0.000 1.071 29 T CB 0.028 68.921 68.868 0.043 0.000 0.941 29 T HN 0.346 nan 8.240 nan 0.000 0.487 30 L N 1.846 123.076 121.223 0.010 0.000 2.349 30 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 30 L C -0.488 176.391 176.870 0.016 0.000 0.996 30 L CA -1.314 53.519 54.840 -0.012 0.000 0.825 30 L CB 1.195 43.211 42.059 -0.072 0.000 1.243 30 L HN 0.268 nan 8.230 nan 0.000 0.412 31 V N 4.713 124.645 119.914 0.030 0.000 2.432 31 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 31 V C 0.315 176.449 176.094 0.066 0.000 1.046 31 V CA 0.018 62.347 62.300 0.049 0.000 0.945 31 V CB 1.231 33.079 31.823 0.042 0.000 0.992 31 V HN 0.549 nan 8.190 nan 0.000 0.471 32 I N 5.420 126.054 120.570 0.106 0.000 2.404 32 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 32 I C 0.072 176.287 176.117 0.165 0.000 0.992 32 I CA -0.721 60.672 61.300 0.154 0.000 1.149 32 I CB 1.730 39.890 38.000 0.267 0.000 1.315 32 I HN 0.404 nan 8.210 nan 0.000 0.446 33 K N 7.379 127.841 120.400 0.103 0.000 2.292 33 K HA 0.285 4.605 4.320 -0.000 0.000 0.270 33 K C -1.825 174.779 176.600 0.007 0.000 1.062 33 K CA -0.289 56.031 56.287 0.055 0.000 0.916 33 K CB 0.851 33.353 32.500 0.004 0.000 1.166 33 K HN 0.544 nan 8.250 nan 0.000 0.458 34 Y N 1.782 121.996 120.300 -0.143 0.000 2.602 34 Y HA 0.566 5.116 4.550 -0.000 0.000 0.330 34 Y C 0.007 175.799 175.900 -0.180 0.000 1.114 34 Y CA 0.560 58.433 58.100 -0.379 0.000 1.182 34 Y CB 1.950 39.812 38.460 -0.997 0.000 1.305 34 Y HN 0.828 nan 8.280 nan 0.000 0.502 35 G N 0.668 109.010 108.800 -0.764 0.000 3.055 35 G HA2 0.475 4.435 3.960 -0.000 0.000 0.685 35 G HA3 0.475 4.435 3.960 -0.000 0.000 0.685 35 G C -0.699 173.975 174.900 -0.376 0.000 1.212 35 G CA -0.270 44.663 45.100 -0.279 0.000 0.822 35 G HN 1.669 nan 8.290 nan 0.000 0.610 36 G N 0.453 109.088 108.800 -0.274 0.000 2.393 36 G HA2 0.578 4.538 3.960 -0.000 0.000 0.264 36 G HA3 0.578 4.538 3.960 -0.000 0.000 0.264 36 G C 0.342 175.160 174.900 -0.136 0.000 1.221 36 G CA 0.601 45.573 45.100 -0.214 0.000 0.912 36 G HN 0.784 nan 8.290 nan 0.000 0.483 37 N N -0.373 118.260 118.700 -0.112 0.000 2.513 37 N HA 0.074 4.814 4.740 -0.000 0.000 0.196 37 N C 2.403 177.878 175.510 -0.059 0.000 1.041 37 N CA 0.992 54.004 53.050 -0.065 0.000 0.916 37 N CB 0.215 38.674 38.487 -0.047 0.000 1.172 37 N HN 0.505 nan 8.380 nan 0.000 0.444 38 A N 2.616 125.394 122.820 -0.070 0.000 1.872 38 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 38 A C 2.075 179.632 177.584 -0.045 0.000 1.187 38 A CA 1.099 53.107 52.037 -0.048 0.000 0.614 38 A CB -0.671 18.301 19.000 -0.047 0.000 0.826 38 A HN 0.381 nan 8.150 nan 0.000 0.442 39 M N -1.275 118.263 119.600 -0.103 0.000 2.776 39 M HA 0.115 4.595 4.480 -0.000 0.000 0.233 39 M C 0.330 176.629 176.300 -0.002 0.000 1.078 39 M CA 0.883 56.128 55.300 -0.092 0.000 1.058 39 M CB -0.238 32.143 32.600 -0.365 0.000 1.611 39 M HN 0.096 nan 8.290 nan 0.000 0.541 40 E N 1.592 121.787 120.200 -0.008 0.000 2.479 40 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 40 E C 0.684 177.320 176.600 0.061 0.000 1.049 40 E CA 0.218 56.644 56.400 0.043 0.000 0.870 40 E CB 0.224 29.930 29.700 0.010 0.000 0.944 40 E HN 0.660 nan 8.360 nan 0.000 0.492 41 S N 0.477 116.210 115.700 0.056 0.000 2.568 41 S HA -0.001 4.469 4.470 -0.000 0.000 0.282 41 S C 1.193 175.831 174.600 0.064 0.000 1.338 41 S CA -0.257 57.972 58.200 0.049 0.000 1.045 41 S CB 1.717 64.942 63.200 0.041 0.000 0.873 41 S HN 0.150 nan 8.310 nan 0.000 0.516 42 E N 1.309 121.537 120.200 0.048 0.000 2.110 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 42 E C 1.461 178.094 176.600 0.055 0.000 0.988 42 E CA 1.298 57.726 56.400 0.048 0.000 0.804 42 E CB -0.038 29.682 29.700 0.034 0.000 0.745 42 E HN 0.778 nan 8.360 nan 0.000 0.458 43 E N 0.542 120.772 120.200 0.050 0.000 2.031 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 43 E C 2.262 178.899 176.600 0.062 0.000 0.994 43 E CA 0.756 57.186 56.400 0.050 0.000 0.800 43 E CB -0.437 29.287 29.700 0.039 0.000 0.752 43 E HN 0.251 nan 8.360 nan 0.000 0.447 44 L N 1.268 122.541 121.223 0.082 0.000 2.079 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 44 L C 2.375 179.321 176.870 0.126 0.000 1.081 44 L CA 1.559 56.474 54.840 0.125 0.000 0.752 44 L CB -0.336 41.824 42.059 0.169 0.000 0.896 44 L HN 0.041 nan 8.230 nan 0.000 0.433 45 K N -1.112 119.348 120.400 0.100 0.000 2.057 45 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 45 K C 2.165 178.775 176.600 0.016 0.000 1.050 45 K CA 1.109 57.387 56.287 -0.015 0.000 0.935 45 K CB -0.231 32.292 32.500 0.039 0.000 0.715 45 K HN 0.324 nan 8.250 nan 0.000 0.439 46 A N 1.146 124.001 122.820 0.059 0.000 1.849 46 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 46 A C 2.388 179.968 177.584 -0.006 0.000 1.202 46 A CA 2.230 54.329 52.037 0.104 0.000 0.629 46 A CB -1.593 17.488 19.000 0.135 0.000 0.834 46 A HN 0.458 nan 8.150 nan 0.000 0.447 47 G N -1.256 107.533 108.800 -0.019 0.000 2.547 47 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.221 47 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.221 47 G C 1.489 176.332 174.900 -0.095 0.000 1.140 47 G CA 1.482 46.538 45.100 -0.073 0.000 0.760 47 G HN 0.545 nan 8.290 nan 0.000 0.583 48 F N 2.405 122.231 119.950 -0.206 0.000 2.113 48 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 48 F C 2.794 178.450 175.800 -0.241 0.000 1.103 48 F CA 1.242 59.077 58.000 -0.275 0.000 1.248 48 F CB -0.474 38.169 39.000 -0.595 0.000 0.999 48 F HN 0.241 nan 8.300 nan 0.000 0.475 49 A N 1.054 123.746 122.820 -0.212 0.000 1.883 49 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 49 A C 2.486 179.916 177.584 -0.256 0.000 1.186 49 A CA 1.949 53.869 52.037 -0.194 0.000 0.624 49 A CB -0.976 18.064 19.000 0.067 0.000 0.822 49 A HN 0.478 nan 8.150 nan 0.000 0.444 50 R N -0.520 119.758 120.500 -0.370 0.000 2.115 50 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 50 R C 1.148 177.261 176.300 -0.311 0.000 1.111 50 R CA 1.650 57.471 56.100 -0.466 0.000 0.976 50 R CB -0.449 29.358 30.300 -0.822 0.000 0.870 50 R HN 0.461 nan 8.270 nan 0.000 0.445 51 D N 0.284 120.489 120.400 -0.325 0.000 2.117 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 51 D C 1.923 178.042 176.300 -0.303 0.000 0.987 51 D CA 1.046 54.876 54.000 -0.284 0.000 0.829 51 D CB -0.125 40.507 40.800 -0.280 0.000 0.961 51 D HN 0.071 nan 8.370 nan 0.000 0.460 52 V N 0.679 120.327 119.914 -0.444 0.000 2.490 52 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 52 V C 2.562 178.534 176.094 -0.203 0.000 1.061 52 V CA 0.899 62.970 62.300 -0.382 0.000 1.064 52 V CB -0.141 31.359 31.823 -0.540 0.000 0.670 52 V HN 0.054 nan 8.190 nan 0.000 0.461 53 V N -0.652 119.161 119.914 -0.169 0.000 2.358 53 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 53 V C 2.306 178.362 176.094 -0.062 0.000 1.047 53 V CA 1.739 63.987 62.300 -0.086 0.000 1.035 53 V CB -0.453 31.342 31.823 -0.047 0.000 0.658 53 V HN 0.469 nan 8.190 nan 0.000 0.452 54 L N -0.318 120.861 121.223 -0.074 0.000 1.970 54 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 54 L C 2.394 179.265 176.870 0.002 0.000 1.071 54 L CA 2.163 56.988 54.840 -0.025 0.000 0.751 54 L CB -0.607 41.438 42.059 -0.023 0.000 0.889 54 L HN 0.226 nan 8.230 nan 0.000 0.432 55 M N -1.033 118.553 119.600 -0.024 0.000 2.108 55 M HA -0.309 4.171 4.480 -0.000 0.000 0.257 55 M C 2.278 178.587 176.300 0.015 0.000 1.071 55 M CA 2.168 57.473 55.300 0.008 0.000 1.093 55 M CB -0.496 32.076 32.600 -0.047 0.000 1.345 55 M HN 0.160 nan 8.290 nan 0.000 0.403 56 K N 0.693 121.083 120.400 -0.016 0.000 2.026 56 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 56 K C 1.859 178.459 176.600 -0.000 0.000 1.048 56 K CA 1.843 58.123 56.287 -0.011 0.000 0.929 56 K CB -0.572 31.911 32.500 -0.028 0.000 0.713 56 K HN 0.264 nan 8.250 nan 0.000 0.439 57 A N 0.053 122.873 122.820 -0.000 0.000 1.908 57 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 57 A C 2.151 179.745 177.584 0.017 0.000 1.181 57 A CA 1.855 53.894 52.037 0.005 0.000 0.627 57 A CB -0.747 18.256 19.000 0.006 0.000 0.818 57 A HN 0.166 nan 8.150 nan 0.000 0.445 58 V N -0.420 119.517 119.914 0.038 0.000 3.623 58 V HA 0.270 4.389 4.120 -0.000 0.000 0.274 58 V C 1.587 177.714 176.094 0.055 0.000 1.244 58 V CA 1.128 63.460 62.300 0.053 0.000 1.182 58 V CB -0.914 30.969 31.823 0.100 0.000 0.925 58 V HN 1.170 nan 8.190 nan 0.000 0.462 59 G N 0.521 109.345 108.800 0.041 0.000 2.141 59 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 59 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 59 G C 0.062 175.001 174.900 0.064 0.000 0.982 59 G CA 0.176 45.301 45.100 0.042 0.000 0.662 59 G HN 0.487 nan 8.290 nan 0.000 0.527 60 I N 0.888 121.501 120.570 0.072 0.000 2.392 60 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 60 I C -0.517 175.626 176.117 0.043 0.000 0.985 60 I CA -1.010 60.339 61.300 0.082 0.000 1.221 60 I CB 1.344 39.402 38.000 0.097 0.000 1.366 60 I HN -0.058 nan 8.210 nan 0.000 0.467 61 N N 7.848 126.574 118.700 0.043 0.000 2.589 61 N HA 0.293 5.032 4.740 -0.000 0.000 0.232 61 N C -2.518 173.007 175.510 0.026 0.000 1.015 61 N CA -1.397 51.671 53.050 0.030 0.000 0.931 61 N CB 0.796 39.305 38.487 0.037 0.000 1.150 61 N HN 0.301 nan 8.380 nan 0.000 0.512 62 P HA 0.212 nan 4.420 nan 0.000 0.284 62 P C -0.627 176.693 177.300 0.033 0.000 1.253 62 P CA -0.404 62.700 63.100 0.007 0.000 0.800 62 P CB 1.594 33.273 31.700 -0.035 0.000 0.961 63 V N 3.998 123.942 119.914 0.050 0.000 2.447 63 V HA 0.168 4.288 4.120 -0.000 0.000 0.292 63 V C 0.292 176.445 176.094 0.100 0.000 1.021 63 V CA -0.752 61.590 62.300 0.070 0.000 0.850 63 V CB 1.940 33.800 31.823 0.060 0.000 1.005 63 V HN 0.280 nan 8.190 nan 0.000 0.426 64 V N 5.678 125.671 119.914 0.132 0.000 2.509 64 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 64 V C -0.037 176.161 176.094 0.173 0.000 1.047 64 V CA -0.406 62.015 62.300 0.200 0.000 0.952 64 V CB 1.872 33.864 31.823 0.282 0.000 0.988 64 V HN 0.589 nan 8.190 nan 0.000 0.469 65 V N 5.208 125.214 119.914 0.153 0.000 2.444 65 V HA 0.477 4.597 4.120 -0.000 0.000 0.294 65 V C -0.515 175.632 176.094 0.088 0.000 1.022 65 V CA -0.685 61.653 62.300 0.064 0.000 0.850 65 V CB 1.560 33.393 31.823 0.017 0.000 0.992 65 V HN 1.145 nan 8.190 nan 0.000 0.426 66 H N 2.253 121.365 119.070 0.071 0.000 2.621 66 H HA 0.944 5.500 4.556 -0.000 0.000 0.360 66 H C 0.131 175.472 175.328 0.021 0.000 1.163 66 H CA -0.129 55.955 56.048 0.060 0.000 1.194 66 H CB 2.166 31.989 29.762 0.102 0.000 1.649 66 H HN 0.665 nan 8.280 nan 0.000 0.532 67 G N 0.046 108.891 108.800 0.074 0.000 3.302 67 G HA2 0.538 4.498 3.960 -0.000 0.000 0.170 67 G HA3 0.538 4.498 3.960 -0.000 0.000 0.170 67 G C 0.373 175.331 174.900 0.098 0.000 1.119 67 G CA -0.642 44.470 45.100 0.019 0.000 0.826 67 G HN 1.119 nan 8.290 nan 0.000 0.646 68 G N -1.274 107.539 108.800 0.022 0.000 2.625 68 G HA2 0.432 4.392 3.960 -0.000 0.000 0.311 68 G HA3 0.432 4.392 3.960 -0.000 0.000 0.311 68 G C 0.745 175.668 174.900 0.039 0.000 1.324 68 G CA 0.912 46.020 45.100 0.013 0.000 0.918 68 G HN 2.640 nan 8.290 nan 0.000 0.556 69 G N -2.660 106.151 108.800 0.018 0.000 3.187 69 G HA2 0.420 4.380 3.960 -0.000 0.000 0.682 69 G HA3 0.420 4.380 3.960 -0.000 0.000 0.682 69 G C -1.456 173.455 174.900 0.017 0.000 1.266 69 G CA 0.505 45.619 45.100 0.023 0.000 0.902 69 G HN 1.153 nan 8.290 nan 0.000 0.589 70 P HA 0.087 nan 4.420 nan 0.000 0.268 70 P C 1.031 178.340 177.300 0.015 0.000 1.329 70 P CA 0.247 63.355 63.100 0.014 0.000 0.899 70 P CB 0.769 32.475 31.700 0.010 0.000 1.378 71 Q N -0.660 119.149 119.800 0.015 0.000 2.403 71 Q HA 0.106 4.446 4.340 -0.000 0.000 0.203 71 Q C 1.572 177.580 176.000 0.014 0.000 0.932 71 Q CA 0.259 56.070 55.803 0.013 0.000 0.945 71 Q CB -1.117 27.628 28.738 0.012 0.000 1.045 71 Q HN 0.312 nan 8.270 nan 0.000 0.511 72 I N 0.369 120.949 120.570 0.017 0.000 2.429 72 I HA -0.006 4.164 4.170 -0.000 0.000 0.247 72 I C 2.073 178.198 176.117 0.014 0.000 1.099 72 I CA 0.996 62.305 61.300 0.015 0.000 1.422 72 I CB -0.333 37.677 38.000 0.017 0.000 1.112 72 I HN 0.329 nan 8.210 nan 0.000 0.430 73 G N 0.230 109.042 108.800 0.019 0.000 2.422 73 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 73 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 73 G C 1.235 176.145 174.900 0.017 0.000 1.140 73 G CA 1.033 46.148 45.100 0.024 0.000 0.775 73 G HN 0.335 nan 8.290 nan 0.000 0.545 74 D N 0.055 120.463 120.400 0.013 0.000 2.104 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 74 D C 2.286 178.589 176.300 0.006 0.000 0.994 74 D CA 0.700 54.706 54.000 0.009 0.000 0.830 74 D CB -0.245 40.560 40.800 0.008 0.000 0.959 74 D HN 0.149 nan 8.370 nan 0.000 0.452 75 L N 0.097 121.323 121.223 0.005 0.000 2.093 75 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 75 L C 2.154 179.024 176.870 -0.001 0.000 1.085 75 L CA 1.199 56.040 54.840 0.002 0.000 0.755 75 L CB -0.456 41.603 42.059 0.001 0.000 0.904 75 L HN 0.189 nan 8.230 nan 0.000 0.435 76 L N -0.901 120.323 121.223 0.001 0.000 2.017 76 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 76 L C 2.587 179.456 176.870 -0.002 0.000 1.073 76 L CA 1.390 56.229 54.840 -0.002 0.000 0.745 76 L CB -0.551 41.510 42.059 0.002 0.000 0.894 76 L HN 0.191 nan 8.230 nan 0.000 0.432 77 K N 0.480 120.882 120.400 0.003 0.000 2.002 77 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 77 K C 2.139 178.738 176.600 -0.001 0.000 1.048 77 K CA 1.450 57.738 56.287 0.002 0.000 0.930 77 K CB -0.119 32.383 32.500 0.005 0.000 0.714 77 K HN 0.085 nan 8.250 nan 0.000 0.438 78 R N -0.054 120.445 120.500 -0.001 0.000 2.170 78 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 78 R C 1.786 178.085 176.300 -0.003 0.000 1.145 78 R CA 1.168 57.267 56.100 -0.002 0.000 0.984 78 R CB -0.281 30.018 30.300 -0.001 0.000 0.869 78 R HN 0.210 nan 8.270 nan 0.000 0.455 79 L N 0.120 121.340 121.223 -0.005 0.000 2.607 79 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 79 L C 0.159 177.025 176.870 -0.008 0.000 1.123 79 L CA -0.086 54.750 54.840 -0.006 0.000 0.890 79 L CB 0.253 42.307 42.059 -0.008 0.000 1.103 79 L HN 0.077 nan 8.230 nan 0.000 0.468 80 S N 1.000 116.695 115.700 -0.008 0.000 3.614 80 S HA -0.146 4.324 4.470 -0.000 0.000 0.360 80 S C 0.468 175.058 174.600 -0.017 0.000 1.023 80 S CA 0.191 58.385 58.200 -0.011 0.000 1.114 80 S CB -1.420 61.775 63.200 -0.007 0.000 0.907 80 S HN 0.194 nan 8.310 nan 0.000 0.470 81 I N 2.010 122.567 120.570 -0.020 0.000 2.533 81 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 81 I C 1.268 177.350 176.117 -0.058 0.000 1.109 81 I CA 0.137 61.419 61.300 -0.029 0.000 1.412 81 I CB 0.127 38.111 38.000 -0.026 0.000 1.396 81 I HN 0.336 nan 8.210 nan 0.000 0.543 82 E N 3.733 123.885 120.200 -0.081 0.000 2.585 82 E HA -0.052 4.298 4.350 -0.000 0.000 0.252 82 E C -0.031 176.347 176.600 -0.369 0.000 0.981 82 E CA 0.297 56.581 56.400 -0.193 0.000 0.943 82 E CB 0.526 30.137 29.700 -0.149 0.000 0.923 82 E HN 0.484 nan 8.360 nan 0.000 0.486 83 S N 3.732 119.238 115.700 -0.323 0.000 2.525 83 S HA 0.260 4.730 4.470 -0.000 0.000 0.278 83 S C -1.004 173.397 174.600 -0.332 0.000 1.234 83 S CA -0.733 57.343 58.200 -0.207 0.000 1.058 83 S CB 0.441 63.687 63.200 0.076 0.000 0.983 83 S HN 0.411 nan 8.310 nan 0.000 0.495 84 H N 2.810 121.957 119.070 0.128 0.000 2.771 84 H HA 0.473 5.029 4.556 -0.000 0.000 0.361 84 H C -1.387 173.987 175.328 0.078 0.000 1.108 84 H CA -0.377 55.754 56.048 0.138 0.000 1.201 84 H CB 1.005 30.790 29.762 0.037 0.000 1.681 84 H HN 0.482 nan 8.280 nan 0.000 0.534 85 F N 1.748 121.776 119.950 0.130 0.000 2.561 85 F HA 0.589 5.116 4.527 -0.000 0.000 0.321 85 F C 0.064 175.899 175.800 0.058 0.000 1.065 85 F CA -0.768 57.276 58.000 0.074 0.000 0.934 85 F CB 1.835 40.863 39.000 0.045 0.000 1.215 85 F HN 0.272 nan 8.300 nan 0.000 0.471 86 I N 1.499 122.174 120.570 0.176 0.000 2.571 86 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 86 I C -0.987 175.191 176.117 0.101 0.000 1.134 86 I CA -0.662 60.703 61.300 0.108 0.000 1.052 86 I CB 1.770 39.798 38.000 0.046 0.000 1.237 86 I HN 0.574 nan 8.210 nan 0.000 0.435 87 D N 4.788 125.247 120.400 0.098 0.000 2.870 87 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 87 D C 1.114 177.480 176.300 0.111 0.000 1.147 87 D CA 1.927 55.975 54.000 0.080 0.000 0.757 87 D CB -0.614 40.218 40.800 0.053 0.000 1.091 87 D HN 1.205 nan 8.370 nan 0.000 0.429 88 G N -1.379 107.527 108.800 0.177 0.000 2.153 88 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 88 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 88 G C 0.317 175.422 174.900 0.343 0.000 0.994 88 G CA 0.683 45.927 45.100 0.239 0.000 0.698 88 G HN 0.478 nan 8.290 nan 0.000 0.521 89 M N -0.766 118.992 119.600 0.263 0.000 2.535 89 M HA 0.450 4.930 4.480 -0.000 0.000 0.314 89 M C 0.457 176.555 176.300 -0.337 0.000 1.153 89 M CA -0.983 54.356 55.300 0.066 0.000 0.924 89 M CB 2.085 34.691 32.600 0.010 0.000 1.710 89 M HN 0.231 nan 8.290 nan 0.000 0.451 90 R N 1.792 121.883 120.500 -0.681 0.000 2.347 90 R HA 0.395 4.735 4.340 -0.000 0.000 0.304 90 R C -1.345 174.675 176.300 -0.466 0.000 1.072 90 R CA -0.363 55.055 56.100 -1.137 0.000 0.980 90 R CB 0.586 30.380 30.300 -0.844 0.000 0.986 90 R HN 0.578 nan 8.270 nan 0.000 0.448 91 V N 5.005 124.703 119.914 -0.360 0.000 2.470 91 V HA 0.045 4.165 4.120 -0.000 0.000 0.276 91 V C 0.212 176.251 176.094 -0.092 0.000 1.040 91 V CA 0.198 62.418 62.300 -0.134 0.000 1.008 91 V CB 1.331 33.132 31.823 -0.035 0.000 0.990 91 V HN 0.853 nan 8.190 nan 0.000 0.477 92 T N 5.208 119.736 114.554 -0.043 0.000 3.364 92 T HA 0.217 4.567 4.350 -0.000 0.000 0.323 92 T C 0.172 174.933 174.700 0.102 0.000 1.323 92 T CA -0.602 61.502 62.100 0.007 0.000 1.073 92 T CB -0.388 68.496 68.868 0.026 0.000 1.150 92 T HN 0.929 nan 8.240 nan 0.000 0.727 93 D N 1.627 122.080 120.400 0.089 0.000 2.398 93 D HA 0.465 5.105 4.640 -0.000 0.000 0.264 93 D C 1.674 178.045 176.300 0.119 0.000 1.263 93 D CA -0.518 53.571 54.000 0.148 0.000 1.037 93 D CB 0.307 41.169 40.800 0.103 0.000 1.101 93 D HN 0.187 nan 8.370 nan 0.000 0.551 94 A N -0.376 122.499 122.820 0.090 0.000 1.902 94 A HA -0.010 4.309 4.320 -0.000 0.000 0.217 94 A C 2.216 179.741 177.584 -0.099 0.000 1.181 94 A CA 2.436 54.426 52.037 -0.077 0.000 0.623 94 A CB -1.547 17.453 19.000 -0.001 0.000 0.818 94 A HN 0.653 nan 8.150 nan 0.000 0.443 95 A N -1.167 121.632 122.820 -0.034 0.000 1.930 95 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 95 A C 2.302 179.859 177.584 -0.045 0.000 1.175 95 A CA 2.218 54.235 52.037 -0.035 0.000 0.627 95 A CB -1.106 17.889 19.000 -0.009 0.000 0.815 95 A HN 0.441 nan 8.150 nan 0.000 0.443 96 T N -0.435 114.096 114.554 -0.038 0.000 2.770 96 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 96 T C 1.933 176.594 174.700 -0.066 0.000 1.039 96 T CA 1.764 63.839 62.100 -0.042 0.000 1.142 96 T CB -0.292 68.557 68.868 -0.033 0.000 0.868 96 T HN 0.387 nan 8.240 nan 0.000 0.435 97 M N 2.150 121.686 119.600 -0.107 0.000 2.149 97 M HA -0.105 4.374 4.480 -0.000 0.000 0.261 97 M C 1.166 177.377 176.300 -0.148 0.000 1.064 97 M CA 1.477 56.679 55.300 -0.164 0.000 1.102 97 M CB -0.839 31.534 32.600 -0.378 0.000 1.369 97 M HN -0.017 nan 8.290 nan 0.000 0.408 98 D N -0.913 119.403 120.400 -0.141 0.000 2.178 98 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 98 D C 2.099 178.361 176.300 -0.063 0.000 0.974 98 D CA 1.173 55.112 54.000 -0.103 0.000 0.841 98 D CB -0.168 40.578 40.800 -0.089 0.000 0.953 98 D HN 0.288 nan 8.370 nan 0.000 0.478 99 V N 0.007 119.890 119.914 -0.052 0.000 2.407 99 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 99 V C 2.498 178.578 176.094 -0.023 0.000 1.041 99 V CA 0.673 62.955 62.300 -0.031 0.000 1.040 99 V CB -0.097 31.711 31.823 -0.025 0.000 0.671 99 V HN 0.050 nan 8.190 nan 0.000 0.455 100 V N -0.010 119.886 119.914 -0.030 0.000 2.332 100 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 100 V C 2.418 178.506 176.094 -0.010 0.000 1.055 100 V CA 2.421 64.711 62.300 -0.016 0.000 1.038 100 V CB -0.482 31.328 31.823 -0.022 0.000 0.651 100 V HN 0.628 nan 8.190 nan 0.000 0.450 101 E N -0.629 119.555 120.200 -0.027 0.000 2.047 101 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 101 E C 2.278 178.876 176.600 -0.003 0.000 0.987 101 E CA 1.437 57.826 56.400 -0.018 0.000 0.799 101 E CB -0.137 29.538 29.700 -0.042 0.000 0.752 101 E HN 0.523 nan 8.360 nan 0.000 0.449 102 M N 0.218 119.812 119.600 -0.011 0.000 2.149 102 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 102 M C 2.019 178.325 176.300 0.009 0.000 1.064 102 M CA 1.236 56.533 55.300 -0.004 0.000 1.102 102 M CB 0.140 32.733 32.600 -0.011 0.000 1.369 102 M HN 0.072 nan 8.290 nan 0.000 0.408 103 V N 0.520 120.442 119.914 0.012 0.000 2.302 103 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 103 V C 2.297 178.419 176.094 0.046 0.000 1.036 103 V CA 1.427 63.740 62.300 0.022 0.000 1.020 103 V CB -0.605 31.229 31.823 0.018 0.000 0.657 103 V HN 0.487 nan 8.190 nan 0.000 0.453 104 L N 0.394 121.656 121.223 0.064 0.000 2.046 104 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 104 L C 2.503 179.466 176.870 0.156 0.000 1.077 104 L CA 1.937 56.857 54.840 0.133 0.000 0.747 104 L CB -0.995 41.127 42.059 0.105 0.000 0.896 104 L HN 0.506 nan 8.230 nan 0.000 0.432 105 G N -1.257 107.597 108.800 0.089 0.000 2.492 105 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 105 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 105 G C 1.445 176.375 174.900 0.051 0.000 1.147 105 G CA 0.599 45.747 45.100 0.079 0.000 0.809 105 G HN 0.470 nan 8.290 nan 0.000 0.533 106 G N -0.727 108.092 108.800 0.032 0.000 2.887 106 G HA2 0.223 4.183 3.960 -0.000 0.000 0.211 106 G HA3 0.223 4.183 3.960 -0.000 0.000 0.211 106 G C 1.254 176.160 174.900 0.010 0.000 1.152 106 G CA 0.965 46.076 45.100 0.017 0.000 0.769 106 G HN 0.511 nan 8.290 nan 0.000 0.541 107 Q N -0.728 119.079 119.800 0.012 0.000 2.546 107 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 107 Q C 2.157 178.145 176.000 -0.020 0.000 0.740 107 Q CA 0.379 56.182 55.803 -0.001 0.000 0.879 107 Q CB 0.063 28.803 28.738 0.003 0.000 1.265 107 Q HN 0.057 nan 8.270 nan 0.000 0.585 108 V N 2.802 122.706 119.914 -0.018 0.000 2.237 108 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 108 V C 2.443 178.396 176.094 -0.236 0.000 1.046 108 V CA 2.235 64.484 62.300 -0.085 0.000 1.007 108 V CB -1.221 30.590 31.823 -0.020 0.000 0.638 108 V HN 0.561 nan 8.190 nan 0.000 0.445 109 N N 0.620 119.193 118.700 -0.211 0.000 2.036 109 N HA -0.277 4.463 4.740 -0.000 0.000 0.199 109 N C 1.758 177.201 175.510 -0.111 0.000 1.036 109 N CA 1.933 54.864 53.050 -0.198 0.000 0.870 109 N CB -0.129 38.459 38.487 0.169 0.000 1.055 109 N HN 0.351 nan 8.380 nan 0.000 0.436 110 K N 0.522 120.897 120.400 -0.042 0.000 2.442 110 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 110 K C 1.267 177.847 176.600 -0.034 0.000 1.042 110 K CA 0.663 56.935 56.287 -0.024 0.000 0.958 110 K CB -0.327 32.168 32.500 -0.009 0.000 0.766 110 K HN 0.428 nan 8.250 nan 0.000 0.474 111 D N 0.910 121.277 120.400 -0.055 0.000 2.137 111 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 111 D C 1.857 178.135 176.300 -0.037 0.000 0.970 111 D CA 0.546 54.522 54.000 -0.040 0.000 0.837 111 D CB 0.132 40.910 40.800 -0.038 0.000 0.981 111 D HN 0.041 nan 8.370 nan 0.000 0.475 112 I N -0.114 120.415 120.570 -0.067 0.000 2.179 112 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 112 I C 2.373 178.489 176.117 -0.002 0.000 1.088 112 I CA 0.562 61.842 61.300 -0.033 0.000 1.357 112 I CB -0.170 37.790 38.000 -0.067 0.000 1.051 112 I HN -0.005 nan 8.210 nan 0.000 0.409 113 V N 1.098 121.008 119.914 -0.007 0.000 2.392 113 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 113 V C 2.167 178.266 176.094 0.008 0.000 1.059 113 V CA 2.323 64.631 62.300 0.014 0.000 1.051 113 V CB -0.813 31.019 31.823 0.014 0.000 0.658 113 V HN 0.473 nan 8.190 nan 0.000 0.455 114 N N -0.412 118.284 118.700 -0.006 0.000 2.270 114 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 114 N C 1.612 177.108 175.510 -0.024 0.000 1.016 114 N CA 1.081 54.123 53.050 -0.014 0.000 0.870 114 N CB -0.143 38.332 38.487 -0.019 0.000 0.979 114 N HN 0.431 nan 8.380 nan 0.000 0.431 115 L N -0.080 121.137 121.223 -0.010 0.000 2.072 115 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 115 L C 2.050 178.943 176.870 0.038 0.000 1.079 115 L CA 0.725 55.565 54.840 -0.000 0.000 0.752 115 L CB -0.306 41.781 42.059 0.046 0.000 0.906 115 L HN 0.204 nan 8.230 nan 0.000 0.436 116 I N 0.161 120.754 120.570 0.038 0.000 2.163 116 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 116 I C 2.063 178.198 176.117 0.031 0.000 1.085 116 I CA 1.228 62.550 61.300 0.037 0.000 1.347 116 I CB -0.442 37.563 38.000 0.009 0.000 1.044 116 I HN 0.379 nan 8.210 nan 0.000 0.408 117 N N 0.748 119.455 118.700 0.011 0.000 2.309 117 N HA -0.185 4.555 4.740 -0.000 0.000 0.182 117 N C 1.833 177.322 175.510 -0.035 0.000 1.018 117 N CA 0.906 53.958 53.050 0.003 0.000 0.876 117 N CB -0.463 38.027 38.487 0.005 0.000 0.972 117 N HN 0.341 nan 8.380 nan 0.000 0.434 118 R N 0.204 120.649 120.500 -0.091 0.000 2.120 118 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 118 R C 0.663 176.804 176.300 -0.266 0.000 1.123 118 R CA 1.359 57.336 56.100 -0.205 0.000 0.975 118 R CB -0.079 30.033 30.300 -0.312 0.000 0.866 118 R HN 0.384 nan 8.270 nan 0.000 0.446 119 H N -2.168 116.886 119.070 -0.026 0.000 2.520 119 H HA 0.284 4.840 4.556 -0.000 0.000 0.284 119 H C 0.654 175.964 175.328 -0.030 0.000 1.037 119 H CA 0.388 56.417 56.048 -0.031 0.000 1.168 119 H CB 1.425 31.160 29.762 -0.046 0.000 1.497 119 H HN 0.500 nan 8.280 nan 0.000 0.547 120 G N -0.220 108.609 108.800 0.049 0.000 2.184 120 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.206 120 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.206 120 G C 0.743 175.651 174.900 0.013 0.000 0.995 120 G CA -0.219 44.896 45.100 0.026 0.000 0.651 120 G HN 0.667 nan 8.290 nan 0.000 0.511 121 G N -0.412 108.399 108.800 0.019 0.000 2.557 121 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 121 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 121 G C -0.092 174.825 174.900 0.029 0.000 1.237 121 G CA 0.500 45.605 45.100 0.009 0.000 0.978 121 G HN 0.799 nan 8.290 nan 0.000 0.498 122 S N -0.147 115.584 115.700 0.052 0.000 2.542 122 S HA 0.585 5.055 4.470 -0.000 0.000 0.245 122 S C 0.220 174.952 174.600 0.220 0.000 1.325 122 S CA -0.346 57.938 58.200 0.140 0.000 1.176 122 S CB 0.723 63.998 63.200 0.125 0.000 1.045 122 S HN 0.954 nan 8.310 nan 0.000 0.481 123 A N 3.643 126.548 122.820 0.140 0.000 2.310 123 A HA 0.784 5.104 4.320 -0.000 0.000 0.299 123 A C -0.366 177.269 177.584 0.085 0.000 1.147 123 A CA -0.457 51.649 52.037 0.115 0.000 0.818 123 A CB 0.330 19.372 19.000 0.069 0.000 1.096 123 A HN 0.629 nan 8.150 nan 0.000 0.495 124 I N 2.196 122.802 120.570 0.059 0.000 2.410 124 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 124 I C 0.729 176.858 176.117 0.021 0.000 1.009 124 I CA -0.227 61.069 61.300 -0.007 0.000 1.111 124 I CB 0.890 38.837 38.000 -0.088 0.000 1.262 124 I HN 0.723 nan 8.210 nan 0.000 0.443 125 G N 7.421 116.232 108.800 0.019 0.000 2.320 125 G HA2 0.647 4.607 3.960 -0.000 0.000 0.300 125 G HA3 0.647 4.607 3.960 -0.000 0.000 0.300 125 G C -0.578 174.344 174.900 0.037 0.000 1.126 125 G CA -0.203 44.925 45.100 0.046 0.000 0.896 125 G HN 0.475 nan 8.290 nan 0.000 0.436 126 L N 1.367 122.624 121.223 0.057 0.000 2.327 126 L HA 0.810 5.150 4.340 -0.000 0.000 0.258 126 L C 0.433 177.331 176.870 0.047 0.000 1.024 126 L CA -1.055 53.807 54.840 0.038 0.000 0.825 126 L CB 2.739 44.811 42.059 0.023 0.000 1.386 126 L HN 0.675 nan 8.230 nan 0.000 0.417 127 T N -3.600 110.971 114.554 0.029 0.000 2.804 127 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 127 T C 0.838 175.547 174.700 0.016 0.000 1.099 127 T CA -0.054 62.059 62.100 0.022 0.000 1.011 127 T CB 1.443 70.326 68.868 0.024 0.000 1.291 127 T HN 0.669 nan 8.240 nan 0.000 0.523 128 G N 0.154 108.964 108.800 0.016 0.000 2.535 128 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 128 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 128 G C 1.242 176.157 174.900 0.025 0.000 1.122 128 G CA 0.173 45.286 45.100 0.021 0.000 0.769 128 G HN 0.620 nan 8.290 nan 0.000 0.549 129 K N 0.930 121.343 120.400 0.022 0.000 2.167 129 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 129 K C 0.211 176.818 176.600 0.012 0.000 1.052 129 K CA 0.145 56.443 56.287 0.019 0.000 0.956 129 K CB -0.071 32.436 32.500 0.013 0.000 0.735 129 K HN 0.224 nan 8.250 nan 0.000 0.451 130 D N 1.739 122.145 120.400 0.009 0.000 2.368 130 D HA 0.078 4.718 4.640 -0.000 0.000 0.268 130 D C 0.581 176.883 176.300 0.003 0.000 1.298 130 D CA 0.535 54.536 54.000 0.003 0.000 0.938 130 D CB 0.508 41.308 40.800 -0.000 0.000 1.101 130 D HN 0.171 nan 8.370 nan 0.000 0.509 131 A N 4.294 127.115 122.820 0.002 0.000 2.816 131 A HA -0.332 3.988 4.320 -0.000 0.000 0.270 131 A C 0.813 178.401 177.584 0.007 0.000 1.413 131 A CA 1.419 53.457 52.037 0.003 0.000 0.866 131 A CB -1.954 17.046 19.000 0.000 0.000 1.032 131 A HN 0.791 nan 8.150 nan 0.000 0.642 132 E N -3.767 116.439 120.200 0.011 0.000 2.416 132 E HA -0.320 4.030 4.350 -0.000 0.000 0.249 132 E C 0.622 177.229 176.600 0.013 0.000 1.124 132 E CA 0.576 56.985 56.400 0.015 0.000 0.732 132 E CB -1.979 27.730 29.700 0.015 0.000 1.286 132 E HN 1.304 nan 8.360 nan 0.000 0.394 133 L N 0.089 121.319 121.223 0.012 0.000 1.997 133 L HA -0.113 4.227 4.340 -0.000 0.000 0.216 133 L C 0.912 177.788 176.870 0.009 0.000 1.074 133 L CA 2.208 57.054 54.840 0.010 0.000 0.763 133 L CB 0.094 42.159 42.059 0.011 0.000 0.890 133 L HN 0.339 nan 8.230 nan 0.000 0.434 134 I N 0.358 120.935 120.570 0.011 0.000 2.437 134 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 134 I C 0.017 176.141 176.117 0.011 0.000 1.028 134 I CA -0.184 61.120 61.300 0.007 0.000 1.142 134 I CB 1.008 39.011 38.000 0.005 0.000 1.266 134 I HN 0.028 nan 8.210 nan 0.000 0.461 135 R N 4.030 124.530 120.500 0.001 0.000 2.539 135 R HA 0.821 5.161 4.340 -0.000 0.000 0.275 135 R C -0.245 176.033 176.300 -0.037 0.000 1.077 135 R CA -0.300 55.798 56.100 -0.002 0.000 1.097 135 R CB 1.200 31.497 30.300 -0.005 0.000 1.018 135 R HN 0.673 nan 8.270 nan 0.000 0.483 136 A N 1.741 124.521 122.820 -0.066 0.000 2.583 136 A HA 0.632 4.952 4.320 -0.000 0.000 0.289 136 A C -1.547 175.822 177.584 -0.358 0.000 1.151 136 A CA -0.963 50.954 52.037 -0.201 0.000 0.695 136 A CB 1.709 20.577 19.000 -0.221 0.000 1.290 136 A HN 0.733 nan 8.150 nan 0.000 0.419 137 K N 0.317 120.397 120.400 -0.534 0.000 2.508 137 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 137 K C -0.697 175.491 176.600 -0.686 0.000 0.949 137 K CA -0.858 55.106 56.287 -0.538 0.000 0.834 137 K CB 1.782 34.146 32.500 -0.227 0.000 1.365 137 K HN 0.667 nan 8.250 nan 0.000 0.437 138 K N 1.862 121.989 120.400 -0.455 0.000 2.550 138 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 138 K C -0.680 175.862 176.600 -0.097 0.000 0.987 138 K CA -0.292 55.944 56.287 -0.085 0.000 1.048 138 K CB 0.239 32.810 32.500 0.119 0.000 0.879 138 K HN 0.604 nan 8.250 nan 0.000 0.491 139 L N 4.722 125.919 121.223 -0.042 0.000 2.265 139 L HA 0.235 4.575 4.340 -0.000 0.000 0.288 139 L C -0.690 176.172 176.870 -0.012 0.000 1.058 139 L CA 0.334 55.152 54.840 -0.037 0.000 0.809 139 L CB 1.340 43.386 42.059 -0.022 0.000 1.179 139 L HN 0.654 nan 8.230 nan 0.000 0.429 140 T N 5.052 119.595 114.554 -0.018 0.000 2.752 140 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 140 T C -0.156 174.539 174.700 -0.007 0.000 0.923 140 T CA -0.190 61.904 62.100 -0.011 0.000 1.112 140 T CB 0.300 69.160 68.868 -0.013 0.000 0.884 140 T HN 0.391 nan 8.240 nan 0.000 0.525 141 V N 4.370 124.281 119.914 -0.004 0.000 2.581 141 V HA 0.691 4.811 4.120 -0.000 0.000 0.303 141 V C 0.469 176.563 176.094 -0.000 0.000 1.041 141 V CA -1.002 61.298 62.300 -0.001 0.000 0.907 141 V CB 2.007 33.831 31.823 0.001 0.000 0.994 141 V HN 1.027 nan 8.190 nan 0.000 0.442 142 T N 1.326 115.881 114.554 0.002 0.000 2.863 142 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 142 T C -0.309 174.396 174.700 0.007 0.000 1.009 142 T CA -0.821 61.280 62.100 0.003 0.000 0.989 142 T CB 1.701 70.570 68.868 0.002 0.000 1.004 142 T HN 0.680 nan 8.240 nan 0.000 0.455 143 R N 1.748 122.252 120.500 0.008 0.000 2.679 143 R HA 0.079 4.419 4.340 -0.000 0.000 0.268 143 R C -0.013 176.294 176.300 0.012 0.000 1.044 143 R CA -0.386 55.721 56.100 0.012 0.000 1.105 143 R CB 0.406 30.713 30.300 0.012 0.000 0.989 143 R HN 0.613 nan 8.270 nan 0.000 0.447 144 Q N 2.309 122.118 119.800 0.015 0.000 2.311 144 Q HA 0.143 4.483 4.340 -0.000 0.000 0.272 144 Q C -0.329 175.677 176.000 0.010 0.000 1.012 144 Q CA 0.389 56.200 55.803 0.013 0.000 0.891 144 Q CB 1.343 30.090 28.738 0.015 0.000 1.201 144 Q HN 0.722 nan 8.270 nan 0.000 0.391 145 T N 0.350 114.908 114.554 0.007 0.000 2.696 145 T HA 0.711 5.061 4.350 -0.000 0.000 0.291 145 T C -2.297 172.405 174.700 0.004 0.000 1.095 145 T CA -1.351 60.752 62.100 0.005 0.000 1.026 145 T CB 0.515 69.385 68.868 0.004 0.000 1.390 145 T HN 0.273 nan 8.240 nan 0.000 0.513 146 P HA 0.482 nan 4.420 nan 0.000 0.278 146 P C 0.866 178.167 177.300 0.001 0.000 1.266 146 P CA -0.615 62.486 63.100 0.001 0.000 0.807 146 P CB 0.656 32.356 31.700 0.000 0.000 1.094 147 E N 0.280 120.481 120.200 0.001 0.000 2.049 147 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 147 E C 1.631 178.232 176.600 0.001 0.000 1.007 147 E CA 1.684 58.085 56.400 0.001 0.000 0.809 147 E CB -0.355 29.345 29.700 0.001 0.000 0.749 147 E HN 0.459 nan 8.360 nan 0.000 0.450 148 M N 0.321 119.921 119.600 0.000 0.000 2.700 148 M HA -0.035 4.445 4.480 -0.000 0.000 0.249 148 M C 0.418 176.718 176.300 0.000 0.000 1.082 148 M CA 0.573 55.873 55.300 0.000 0.000 1.077 148 M CB -0.149 32.451 32.600 -0.000 0.000 1.477 148 M HN -0.200 nan 8.290 nan 0.000 0.529 149 T N 1.527 116.081 114.554 0.001 0.000 2.837 149 T HA 0.180 4.530 4.350 -0.000 0.000 0.285 149 T C 0.050 174.750 174.700 0.001 0.000 0.984 149 T CA -0.629 61.472 62.100 0.001 0.000 1.049 149 T CB 1.633 70.502 68.868 0.001 0.000 0.947 149 T HN 0.150 nan 8.240 nan 0.000 0.472 150 K N 4.446 124.846 120.400 0.000 0.000 2.430 150 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 150 K C -2.169 174.432 176.600 0.000 0.000 1.063 150 K CA -1.025 55.262 56.287 -0.000 0.000 1.071 150 K CB 0.019 32.519 32.500 -0.001 0.000 0.899 150 K HN 0.250 nan 8.250 nan 0.000 0.473 151 P HA -0.057 nan 4.420 nan 0.000 0.269 151 P C -1.212 176.088 177.300 0.000 0.000 1.217 151 P CA 0.003 63.104 63.100 0.001 0.000 0.783 151 P CB 0.562 32.263 31.700 0.001 0.000 0.898 152 E N 1.725 121.926 120.200 0.001 0.000 2.199 152 E HA 0.357 4.707 4.350 -0.000 0.000 0.265 152 E C -0.904 175.696 176.600 -0.000 0.000 0.882 152 E CA -0.637 55.763 56.400 0.000 0.000 0.759 152 E CB 0.774 30.475 29.700 0.001 0.000 1.148 152 E HN 0.293 nan 8.360 nan 0.000 0.412 153 I N 6.354 126.922 120.570 -0.003 0.000 2.416 153 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 153 I C 0.177 176.291 176.117 -0.005 0.000 1.051 153 I CA -0.285 61.012 61.300 -0.004 0.000 1.375 153 I CB 0.464 38.461 38.000 -0.006 0.000 1.407 153 I HN 0.477 nan 8.210 nan 0.000 0.516 154 I N 2.476 123.044 120.570 -0.004 0.000 2.433 154 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 154 I C -0.686 175.424 176.117 -0.010 0.000 1.001 154 I CA -0.846 60.451 61.300 -0.005 0.000 1.119 154 I CB 1.820 39.821 38.000 0.001 0.000 1.289 154 I HN 0.382 nan 8.210 nan 0.000 0.438 155 D N 6.777 127.167 120.400 -0.017 0.000 2.393 155 D HA 0.233 4.873 4.640 -0.000 0.000 0.232 155 D C 0.809 177.093 176.300 -0.028 0.000 1.192 155 D CA -0.539 53.446 54.000 -0.026 0.000 0.882 155 D CB 0.806 41.584 40.800 -0.036 0.000 1.038 155 D HN 0.664 nan 8.370 nan 0.000 0.499 156 I N 1.062 121.618 120.570 -0.023 0.000 3.812 156 I HA 0.452 4.622 4.170 -0.000 0.000 0.320 156 I C 0.971 177.071 176.117 -0.027 0.000 1.276 156 I CA -0.159 61.124 61.300 -0.028 0.000 1.164 156 I CB -0.507 37.478 38.000 -0.025 0.000 1.009 156 I HN 0.463 nan 8.210 nan 0.000 0.431 157 G N 1.888 110.664 108.800 -0.040 0.000 2.512 157 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.210 157 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.210 157 G C -0.333 174.520 174.900 -0.079 0.000 1.295 157 G CA -0.292 44.773 45.100 -0.058 0.000 0.934 157 G HN 0.496 nan 8.290 nan 0.000 0.554 158 H N 0.307 119.351 119.070 -0.043 0.000 3.981 158 H HA 0.323 4.879 4.556 -0.000 0.000 0.208 158 H C 0.227 175.601 175.328 0.077 0.000 1.611 158 H CA 0.796 56.797 56.048 -0.078 0.000 1.470 158 H CB -0.608 29.026 29.762 -0.212 0.000 1.777 158 H HN 0.326 nan 8.280 nan 0.000 0.727 159 V N 1.123 121.177 119.914 0.233 0.000 2.555 159 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 159 V C 0.730 176.980 176.094 0.260 0.000 1.038 159 V CA -0.619 61.800 62.300 0.199 0.000 0.887 159 V CB 2.019 33.893 31.823 0.085 0.000 0.991 159 V HN 0.725 nan 8.190 nan 0.000 0.434 160 G N 3.418 112.317 108.800 0.165 0.000 3.105 160 G HA2 0.840 4.800 3.960 -0.000 0.000 0.277 160 G HA3 0.840 4.800 3.960 -0.000 0.000 0.277 160 G C -1.252 173.583 174.900 -0.108 0.000 1.375 160 G CA -0.596 44.446 45.100 -0.096 0.000 0.962 160 G HN 0.755 nan 8.290 nan 0.000 0.541 161 E N -1.096 118.989 120.200 -0.192 0.000 2.308 161 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 161 E C -1.244 175.278 176.600 -0.130 0.000 0.890 161 E CA -0.913 55.416 56.400 -0.119 0.000 0.754 161 E CB 2.257 31.901 29.700 -0.094 0.000 1.207 161 E HN 0.259 nan 8.360 nan 0.000 0.426 162 V N 3.064 122.929 119.914 -0.082 0.000 2.493 162 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 162 V C 1.176 177.233 176.094 -0.063 0.000 1.016 162 V CA 1.076 63.337 62.300 -0.066 0.000 1.097 162 V CB 0.519 32.318 31.823 -0.039 0.000 0.947 162 V HN 1.015 nan 8.190 nan 0.000 0.479 163 T N 0.765 115.280 114.554 -0.065 0.000 3.022 163 T HA 0.481 4.831 4.350 -0.000 0.000 0.250 163 T C 0.644 175.325 174.700 -0.032 0.000 1.060 163 T CA 0.391 62.460 62.100 -0.052 0.000 1.013 163 T CB 0.586 69.418 68.868 -0.060 0.000 0.982 163 T HN 1.084 nan 8.240 nan 0.000 0.508 164 G N 0.108 108.893 108.800 -0.026 0.000 2.489 164 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 164 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 164 G C -2.131 172.764 174.900 -0.008 0.000 1.487 164 G CA -0.611 44.481 45.100 -0.014 0.000 0.795 164 G HN 0.277 nan 8.290 nan 0.000 0.513 165 V N 0.715 120.627 119.914 -0.003 0.000 2.789 165 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 165 V C -0.447 175.650 176.094 0.006 0.000 1.073 165 V CA -1.243 61.059 62.300 0.002 0.000 0.921 165 V CB 2.078 33.903 31.823 0.004 0.000 1.009 165 V HN 0.714 nan 8.190 nan 0.000 0.426 166 N N 2.858 121.562 118.700 0.008 0.000 2.807 166 N HA 0.083 4.823 4.740 -0.000 0.000 0.259 166 N C 0.994 176.512 175.510 0.013 0.000 1.149 166 N CA -0.058 52.997 53.050 0.009 0.000 1.042 166 N CB 1.090 39.583 38.487 0.009 0.000 1.367 166 N HN 0.636 nan 8.380 nan 0.000 0.516 167 V N 1.197 121.119 119.914 0.014 0.000 2.594 167 V HA -0.004 4.116 4.120 -0.000 0.000 0.253 167 V C 2.255 178.361 176.094 0.020 0.000 1.069 167 V CA 1.718 64.028 62.300 0.018 0.000 1.082 167 V CB -1.209 30.625 31.823 0.018 0.000 0.680 167 V HN 0.410 nan 8.190 nan 0.000 0.469 168 G N 0.980 109.791 108.800 0.017 0.000 2.446 168 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 168 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 168 G C 1.491 176.404 174.900 0.021 0.000 1.168 168 G CA 1.355 46.466 45.100 0.019 0.000 0.771 168 G HN 0.527 nan 8.290 nan 0.000 0.551 169 L N 0.525 121.758 121.223 0.017 0.000 2.017 169 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 169 L C 2.658 179.543 176.870 0.024 0.000 1.073 169 L CA 1.510 56.358 54.840 0.014 0.000 0.745 169 L CB -0.526 41.537 42.059 0.007 0.000 0.894 169 L HN 0.217 nan 8.230 nan 0.000 0.432 170 L N -0.365 120.875 121.223 0.028 0.000 2.141 170 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 170 L C 2.257 179.157 176.870 0.050 0.000 1.094 170 L CA 0.886 55.749 54.840 0.039 0.000 0.763 170 L CB -0.757 41.323 42.059 0.036 0.000 0.908 170 L HN 0.389 nan 8.230 nan 0.000 0.437 171 N N -0.115 118.611 118.700 0.043 0.000 2.171 171 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 171 N C 1.804 177.348 175.510 0.057 0.000 1.021 171 N CA 1.146 54.223 53.050 0.046 0.000 0.854 171 N CB -0.147 38.361 38.487 0.036 0.000 0.994 171 N HN 0.294 nan 8.380 nan 0.000 0.426 172 M N 0.642 120.274 119.600 0.055 0.000 2.065 172 M HA -0.144 4.336 4.480 -0.000 0.000 0.259 172 M C 1.812 178.182 176.300 0.117 0.000 1.071 172 M CA 1.435 56.777 55.300 0.069 0.000 1.109 172 M CB -0.244 32.386 32.600 0.050 0.000 1.313 172 M HN 0.040 nan 8.290 nan 0.000 0.408 173 L N -0.218 121.074 121.223 0.116 0.000 1.990 173 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 173 L C 2.434 179.459 176.870 0.258 0.000 1.072 173 L CA 1.456 56.420 54.840 0.208 0.000 0.755 173 L CB -1.047 41.079 42.059 0.111 0.000 0.889 173 L HN 0.252 nan 8.230 nan 0.000 0.432 174 V N 0.147 120.149 119.914 0.146 0.000 2.287 174 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 174 V C 2.538 178.678 176.094 0.077 0.000 1.053 174 V CA 2.261 64.624 62.300 0.104 0.000 1.027 174 V CB -0.610 31.256 31.823 0.071 0.000 0.646 174 V HN 0.485 nan 8.190 nan 0.000 0.447 175 K N 0.419 120.864 120.400 0.075 0.000 2.280 175 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 175 K C 1.660 178.282 176.600 0.036 0.000 1.047 175 K CA 1.417 57.733 56.287 0.049 0.000 0.942 175 K CB -0.335 32.196 32.500 0.051 0.000 0.739 175 K HN 0.530 nan 8.250 nan 0.000 0.457 176 G N 0.107 108.957 108.800 0.083 0.000 3.284 176 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.236 176 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.236 176 G C -0.661 174.031 174.900 -0.346 0.000 1.158 176 G CA 0.013 45.120 45.100 0.012 0.000 0.774 176 G HN 0.427 nan 8.290 nan 0.000 0.545 177 D N -0.981 119.286 120.400 -0.221 0.000 2.835 177 D HA -0.148 4.492 4.640 -0.000 0.000 0.230 177 D C -0.374 175.677 176.300 -0.414 0.000 1.130 177 D CA 0.887 54.717 54.000 -0.284 0.000 0.738 177 D CB -1.643 38.982 40.800 -0.291 0.000 1.090 177 D HN 0.408 nan 8.370 nan 0.000 0.433 178 F N -0.261 119.695 119.950 0.010 0.000 2.492 178 F HA 0.549 5.076 4.527 0.000 0.000 0.327 178 F C 1.176 176.983 175.800 0.011 0.000 1.079 178 F CA -1.005 57.001 58.000 0.010 0.000 0.967 178 F CB 1.299 40.306 39.000 0.012 0.000 1.169 178 F HN -0.227 nan 8.300 nan 0.000 0.472 179 I N 4.247 124.943 120.570 0.210 0.000 2.330 179 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 179 I C -2.451 173.738 176.117 0.121 0.000 1.025 179 I CA -2.045 59.327 61.300 0.119 0.000 1.197 179 I CB 1.174 39.213 38.000 0.065 0.000 1.358 179 I HN 0.202 nan 8.210 nan 0.000 0.467 180 P HA 0.100 nan 4.420 nan 0.000 0.271 180 P C -0.815 176.544 177.300 0.099 0.000 1.216 180 P CA -0.095 63.057 63.100 0.088 0.000 0.771 180 P CB 0.886 32.630 31.700 0.074 0.000 0.864 181 V N 5.847 125.825 119.914 0.106 0.000 2.325 181 V HA 0.322 4.442 4.120 -0.000 0.000 0.280 181 V C 0.116 176.314 176.094 0.174 0.000 1.016 181 V CA -0.323 62.072 62.300 0.159 0.000 0.818 181 V CB 0.700 32.609 31.823 0.144 0.000 1.019 181 V HN 0.404 nan 8.190 nan 0.000 0.434 182 I N 3.953 124.612 120.570 0.149 0.000 2.336 182 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 182 I C 0.709 176.767 176.117 -0.097 0.000 0.991 182 I CA -0.397 60.937 61.300 0.057 0.000 1.227 182 I CB 1.689 39.700 38.000 0.019 0.000 1.366 182 I HN 0.595 nan 8.210 nan 0.000 0.466 183 A N 8.581 131.345 122.820 -0.094 0.000 2.331 183 A HA 0.502 4.822 4.320 -0.000 0.000 0.283 183 A C -2.114 175.358 177.584 -0.186 0.000 1.142 183 A CA -1.473 50.398 52.037 -0.278 0.000 0.812 183 A CB -0.056 18.944 19.000 0.000 0.000 1.074 183 A HN 0.548 nan 8.150 nan 0.000 0.497 184 P HA 0.214 nan 4.420 nan 0.000 0.231 184 P C -0.914 176.363 177.300 -0.037 0.000 1.756 184 P CA 0.630 63.667 63.100 -0.104 0.000 0.990 184 P CB -0.533 31.102 31.700 -0.108 0.000 1.973 185 I N 0.635 121.197 120.570 -0.014 0.000 2.447 185 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 185 I C 0.824 176.971 176.117 0.050 0.000 1.023 185 I CA -0.683 60.633 61.300 0.026 0.000 1.083 185 I CB 2.306 40.317 38.000 0.018 0.000 1.245 185 I HN 0.060 nan 8.210 nan 0.000 0.434 186 G N 5.077 113.938 108.800 0.102 0.000 2.491 186 G HA2 0.726 4.686 3.960 -0.000 0.000 0.327 186 G HA3 0.726 4.686 3.960 -0.000 0.000 0.327 186 G C -0.795 174.218 174.900 0.189 0.000 1.189 186 G CA -0.460 44.706 45.100 0.110 0.000 0.956 186 G HN 0.338 nan 8.290 nan 0.000 0.491 187 V N -0.495 119.510 119.914 0.153 0.000 2.769 187 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 187 V C 0.749 176.960 176.094 0.196 0.000 1.061 187 V CA -0.432 61.975 62.300 0.178 0.000 0.931 187 V CB 1.398 33.276 31.823 0.092 0.000 1.010 187 V HN 1.034 nan 8.190 nan 0.000 0.433 188 G N 0.645 109.609 108.800 0.273 0.000 2.552 188 G HA2 0.486 4.446 3.960 -0.000 0.000 0.324 188 G HA3 0.486 4.446 3.960 -0.000 0.000 0.324 188 G C 0.976 175.951 174.900 0.126 0.000 1.217 188 G CA 0.178 45.413 45.100 0.225 0.000 0.989 188 G HN 0.984 nan 8.290 nan 0.000 0.490 189 S N -0.254 115.497 115.700 0.084 0.000 2.407 189 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 189 S C 1.435 176.069 174.600 0.056 0.000 1.036 189 S CA 1.586 59.818 58.200 0.054 0.000 1.013 189 S CB -0.188 63.036 63.200 0.040 0.000 0.820 189 S HN 0.501 nan 8.310 nan 0.000 0.476 190 N N 1.080 119.824 118.700 0.074 0.000 2.268 190 N HA 0.200 4.940 4.740 -0.000 0.000 0.204 190 N C 1.132 176.672 175.510 0.050 0.000 1.124 190 N CA 0.693 53.776 53.050 0.055 0.000 0.838 190 N CB 0.480 38.999 38.487 0.054 0.000 0.994 190 N HN 0.714 nan 8.380 nan 0.000 0.489 191 G N 1.713 110.550 108.800 0.062 0.000 2.148 191 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 191 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 191 G C 0.067 174.988 174.900 0.035 0.000 0.981 191 G CA 0.445 45.573 45.100 0.046 0.000 0.670 191 G HN 0.526 nan 8.290 nan 0.000 0.528 192 E N 0.868 121.096 120.200 0.047 0.000 2.349 192 E HA 0.597 4.947 4.350 -0.000 0.000 0.265 192 E C 0.052 176.610 176.600 -0.070 0.000 1.064 192 E CA -0.128 56.258 56.400 -0.024 0.000 0.886 192 E CB 1.249 30.931 29.700 -0.030 0.000 1.036 192 E HN 0.103 nan 8.360 nan 0.000 0.413 193 S N 0.935 116.531 115.700 -0.173 0.000 2.669 193 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 193 S C -0.979 173.432 174.600 -0.315 0.000 1.225 193 S CA -0.343 57.775 58.200 -0.137 0.000 0.991 193 S CB 0.238 63.360 63.200 -0.131 0.000 0.987 193 S HN 0.472 nan 8.310 nan 0.000 0.552 194 Y N 0.340 120.669 120.300 0.049 0.000 2.513 194 Y HA 0.371 4.921 4.550 0.001 0.000 0.340 194 Y C -0.203 175.713 175.900 0.027 0.000 1.055 194 Y CA -0.974 57.167 58.100 0.068 0.000 1.020 194 Y CB 1.500 39.990 38.460 0.050 0.000 1.301 194 Y HN 0.515 nan 8.280 nan 0.000 0.453 195 N N 2.393 121.203 118.700 0.184 0.000 2.437 195 N HA 0.541 5.281 4.740 -0.000 0.000 0.259 195 N C -1.579 173.984 175.510 0.088 0.000 0.983 195 N CA -0.203 52.902 53.050 0.093 0.000 0.937 195 N CB 0.562 39.080 38.487 0.051 0.000 1.122 195 N HN 0.552 nan 8.380 nan 0.000 0.499 196 I N 1.869 122.470 120.570 0.050 0.000 2.562 196 I HA 0.294 4.464 4.170 -0.000 0.000 0.301 196 I C 0.556 176.672 176.117 -0.002 0.000 1.003 196 I CA -0.967 60.346 61.300 0.022 0.000 1.127 196 I CB 1.166 39.170 38.000 0.006 0.000 1.304 196 I HN 0.464 nan 8.210 nan 0.000 0.446 197 N N 3.505 122.200 118.700 -0.007 0.000 2.411 197 N HA -0.002 4.738 4.740 -0.000 0.000 0.265 197 N C 0.937 176.430 175.510 -0.029 0.000 1.266 197 N CA 0.577 53.616 53.050 -0.017 0.000 0.889 197 N CB 1.276 39.754 38.487 -0.016 0.000 1.069 197 N HN 0.811 nan 8.380 nan 0.000 0.476 198 A N 4.147 126.943 122.820 -0.040 0.000 1.978 198 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 198 A C 1.592 179.152 177.584 -0.041 0.000 1.170 198 A CA 1.569 53.573 52.037 -0.054 0.000 0.636 198 A CB -0.195 18.764 19.000 -0.069 0.000 0.810 198 A HN 0.748 nan 8.150 nan 0.000 0.448 199 D N 0.107 120.486 120.400 -0.036 0.000 2.097 199 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 199 D C 1.946 178.233 176.300 -0.022 0.000 0.984 199 D CA 1.091 55.074 54.000 -0.029 0.000 0.826 199 D CB -0.333 40.448 40.800 -0.031 0.000 0.973 199 D HN 0.482 nan 8.370 nan 0.000 0.460 200 L N 0.148 121.357 121.223 -0.023 0.000 2.093 200 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 200 L C 2.472 179.331 176.870 -0.019 0.000 1.085 200 L CA 0.504 55.332 54.840 -0.020 0.000 0.755 200 L CB -0.449 41.598 42.059 -0.021 0.000 0.904 200 L HN -0.046 nan 8.230 nan 0.000 0.435 201 V N 0.426 120.327 119.914 -0.022 0.000 2.270 201 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 201 V C 2.860 178.946 176.094 -0.013 0.000 1.043 201 V CA 1.837 64.124 62.300 -0.021 0.000 1.014 201 V CB -0.898 30.906 31.823 -0.031 0.000 0.645 201 V HN 0.468 nan 8.190 nan 0.000 0.447 202 A N 0.548 123.361 122.820 -0.013 0.000 1.917 202 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 202 A C 2.386 179.974 177.584 0.005 0.000 1.182 202 A CA 2.262 54.300 52.037 0.002 0.000 0.633 202 A CB -1.278 17.725 19.000 0.005 0.000 0.819 202 A HN 0.568 nan 8.150 nan 0.000 0.448 203 G N -0.902 107.897 108.800 -0.002 0.000 2.422 203 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.218 203 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.218 203 G C 1.587 176.486 174.900 -0.000 0.000 1.140 203 G CA 0.945 46.045 45.100 -0.000 0.000 0.775 203 G HN 0.386 nan 8.290 nan 0.000 0.545 204 K N 0.422 120.819 120.400 -0.004 0.000 2.155 204 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 204 K C 2.560 179.161 176.600 0.002 0.000 1.052 204 K CA 0.382 56.666 56.287 -0.004 0.000 0.948 204 K CB -0.684 31.810 32.500 -0.011 0.000 0.728 204 K HN 0.276 nan 8.250 nan 0.000 0.448 205 V N 1.388 121.305 119.914 0.005 0.000 2.515 205 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 205 V C 2.355 178.459 176.094 0.017 0.000 1.058 205 V CA 1.758 64.065 62.300 0.012 0.000 1.064 205 V CB -0.626 31.207 31.823 0.016 0.000 0.675 205 V HN 0.234 nan 8.190 nan 0.000 0.461 206 A N -0.297 122.533 122.820 0.017 0.000 1.897 206 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 206 A C 2.169 179.763 177.584 0.017 0.000 1.181 206 A CA 1.546 53.595 52.037 0.020 0.000 0.620 206 A CB -0.360 18.652 19.000 0.020 0.000 0.821 206 A HN 0.591 nan 8.150 nan 0.000 0.443 207 E N -0.079 120.128 120.200 0.012 0.000 2.051 207 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 207 E C 2.324 178.931 176.600 0.011 0.000 0.991 207 E CA 0.959 57.365 56.400 0.010 0.000 0.799 207 E CB -0.316 29.386 29.700 0.004 0.000 0.748 207 E HN 0.595 nan 8.360 nan 0.000 0.449 208 A N 1.092 123.918 122.820 0.010 0.000 1.940 208 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 208 A C 2.056 179.650 177.584 0.016 0.000 1.176 208 A CA 1.197 53.240 52.037 0.011 0.000 0.631 208 A CB -0.462 18.544 19.000 0.010 0.000 0.814 208 A HN 0.162 nan 8.150 nan 0.000 0.446 209 L N -1.480 119.755 121.223 0.020 0.000 2.592 209 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 209 L C 0.045 176.931 176.870 0.026 0.000 1.127 209 L CA -0.184 54.670 54.840 0.025 0.000 0.884 209 L CB 0.048 42.124 42.059 0.029 0.000 1.065 209 L HN 0.171 nan 8.230 nan 0.000 0.457 210 K N 0.281 120.695 120.400 0.023 0.000 3.148 210 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 210 K C 0.385 177.005 176.600 0.032 0.000 0.996 210 K CA 0.756 57.058 56.287 0.025 0.000 0.737 210 K CB -1.889 30.627 32.500 0.025 0.000 1.308 210 K HN 0.348 nan 8.250 nan 0.000 0.470 211 A N 0.605 123.444 122.820 0.032 0.000 2.429 211 A HA 0.123 4.443 4.320 -0.000 0.000 0.242 211 A C 1.648 179.259 177.584 0.044 0.000 1.088 211 A CA 0.674 52.733 52.037 0.037 0.000 0.784 211 A CB 0.329 19.348 19.000 0.032 0.000 1.038 211 A HN 0.404 nan 8.150 nan 0.000 0.501 212 E N 0.271 120.504 120.200 0.054 0.000 2.046 212 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 212 E C 0.080 176.712 176.600 0.054 0.000 0.982 212 E CA 1.648 58.095 56.400 0.078 0.000 0.800 212 E CB 0.012 29.784 29.700 0.121 0.000 0.756 212 E HN 0.590 nan 8.360 nan 0.000 0.449 213 K N -0.453 119.960 120.400 0.020 0.000 2.426 213 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 213 K C -1.579 175.046 176.600 0.042 0.000 0.941 213 K CA -1.154 55.156 56.287 0.039 0.000 0.808 213 K CB 2.235 34.748 32.500 0.022 0.000 1.265 213 K HN 0.023 nan 8.250 nan 0.000 0.432 214 L N 2.774 124.037 121.223 0.067 0.000 2.343 214 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 214 L C -1.394 175.527 176.870 0.085 0.000 0.996 214 L CA -0.258 54.614 54.840 0.053 0.000 0.831 214 L CB 1.274 43.351 42.059 0.031 0.000 1.232 214 L HN 0.629 nan 8.230 nan 0.000 0.413 215 M N 6.556 126.199 119.600 0.072 0.000 2.167 215 M HA 0.452 4.932 4.480 -0.000 0.000 0.333 215 M C -1.119 175.212 176.300 0.052 0.000 1.030 215 M CA -0.305 55.040 55.300 0.075 0.000 0.963 215 M CB 1.631 34.254 32.600 0.038 0.000 1.589 215 M HN 0.467 nan 8.290 nan 0.000 0.431 216 L N 5.262 126.508 121.223 0.037 0.000 2.283 216 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 216 L C -0.553 176.307 176.870 -0.016 0.000 1.033 216 L CA -0.491 54.351 54.840 0.003 0.000 0.848 216 L CB 0.492 42.547 42.059 -0.007 0.000 1.226 216 L HN 0.586 nan 8.230 nan 0.000 0.429 217 L N 2.358 123.557 121.223 -0.040 0.000 2.397 217 L HA 0.426 4.766 4.340 -0.000 0.000 0.271 217 L C 0.527 177.327 176.870 -0.117 0.000 1.148 217 L CA 0.370 55.165 54.840 -0.074 0.000 0.825 217 L CB 1.379 43.375 42.059 -0.106 0.000 1.117 217 L HN 0.577 nan 8.230 nan 0.000 0.456 218 T N 0.735 115.228 114.554 -0.103 0.000 2.669 218 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 218 T C -0.176 174.461 174.700 -0.105 0.000 1.019 218 T CA -0.659 61.377 62.100 -0.108 0.000 1.039 218 T CB 1.515 70.335 68.868 -0.080 0.000 1.374 218 T HN 0.639 nan 8.240 nan 0.000 0.523 219 N N 1.327 119.973 118.700 -0.091 0.000 2.535 219 N HA 0.308 5.048 4.740 -0.000 0.000 0.294 219 N C -0.213 175.264 175.510 -0.054 0.000 1.408 219 N CA 0.128 53.133 53.050 -0.075 0.000 0.927 219 N CB 0.951 39.393 38.487 -0.075 0.000 1.276 219 N HN 0.485 nan 8.380 nan 0.000 0.505 220 I N -0.277 120.263 120.570 -0.051 0.000 4.620 220 I HA 0.231 4.401 4.170 -0.000 0.000 0.347 220 I C 0.004 176.102 176.117 -0.031 0.000 1.302 220 I CA 0.263 61.539 61.300 -0.041 0.000 1.277 220 I CB 0.426 38.395 38.000 -0.052 0.000 1.566 220 I HN 0.093 nan 8.210 nan 0.000 0.547 221 A N 0.894 123.697 122.820 -0.029 0.000 2.578 221 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 221 A C 1.042 178.616 177.584 -0.016 0.000 1.472 221 A CA 1.032 53.058 52.037 -0.019 0.000 0.734 221 A CB -2.255 16.737 19.000 -0.014 0.000 1.091 221 A HN 1.977 nan 8.150 nan 0.000 0.426 222 G N -2.014 106.775 108.800 -0.019 0.000 2.699 222 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 222 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 222 G C -0.472 174.412 174.900 -0.028 0.000 1.301 222 G CA -0.115 44.977 45.100 -0.015 0.000 0.816 222 G HN 2.280 nan 8.290 nan 0.000 0.595 223 L N 1.527 122.734 121.223 -0.027 0.000 2.342 223 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 223 L C 0.617 177.470 176.870 -0.028 0.000 1.095 223 L CA -0.457 54.359 54.840 -0.040 0.000 0.843 223 L CB 0.082 42.118 42.059 -0.038 0.000 1.201 223 L HN 0.592 nan 8.230 nan 0.000 0.445 224 M N 3.557 123.138 119.600 -0.031 0.000 2.255 224 M HA 0.293 4.773 4.480 -0.000 0.000 0.336 224 M C 0.045 176.344 176.300 -0.003 0.000 1.135 224 M CA -0.213 55.080 55.300 -0.013 0.000 1.145 224 M CB 0.702 33.297 32.600 -0.008 0.000 1.473 224 M HN 0.770 nan 8.290 nan 0.000 0.462 225 D N 0.516 120.921 120.400 0.008 0.000 2.294 225 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 225 D C -0.125 176.193 176.300 0.030 0.000 1.058 225 D CA -0.714 53.296 54.000 0.018 0.000 0.950 225 D CB 0.555 41.364 40.800 0.015 0.000 1.158 225 D HN 0.502 nan 8.370 nan 0.000 0.453 226 K N -0.180 120.245 120.400 0.042 0.000 2.589 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.195 226 K C 0.733 177.355 176.600 0.037 0.000 1.042 226 K CA 0.979 57.297 56.287 0.052 0.000 0.940 226 K CB -0.301 32.229 32.500 0.051 0.000 0.776 226 K HN 0.497 nan 8.250 nan 0.000 0.487 227 Q N -0.762 119.054 119.800 0.027 0.000 2.217 227 Q HA 0.125 4.465 4.340 -0.000 0.000 0.217 227 Q C 0.705 176.716 176.000 0.018 0.000 0.844 227 Q CA 0.266 56.081 55.803 0.021 0.000 0.957 227 Q CB 1.392 30.140 28.738 0.016 0.000 1.127 227 Q HN 0.485 nan 8.270 nan 0.000 0.503 228 G N 1.603 110.414 108.800 0.019 0.000 2.168 228 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.197 228 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.197 228 G C -0.182 174.724 174.900 0.009 0.000 0.997 228 G CA -0.199 44.910 45.100 0.014 0.000 0.658 228 G HN 0.243 nan 8.290 nan 0.000 0.513 229 Q N 0.807 120.613 119.800 0.009 0.000 2.307 229 Q HA 0.618 4.958 4.340 -0.000 0.000 0.262 229 Q C 0.401 176.403 176.000 0.004 0.000 0.961 229 Q CA -0.672 55.135 55.803 0.007 0.000 0.882 229 Q CB 1.749 30.492 28.738 0.008 0.000 1.264 229 Q HN 0.282 nan 8.270 nan 0.000 0.446 230 V N 5.719 125.635 119.914 0.003 0.000 2.540 230 V HA 0.045 4.165 4.120 -0.000 0.000 0.297 230 V C 0.333 176.429 176.094 0.004 0.000 1.024 230 V CA 0.263 62.564 62.300 0.001 0.000 1.105 230 V CB -0.156 31.669 31.823 0.003 0.000 0.938 230 V HN 0.741 nan 8.190 nan 0.000 0.482 231 L N 4.980 126.203 121.223 0.001 0.000 2.352 231 L HA 0.759 5.099 4.340 -0.000 0.000 0.269 231 L C 0.305 177.177 176.870 0.003 0.000 1.034 231 L CA -0.294 54.548 54.840 0.002 0.000 0.806 231 L CB 2.110 44.169 42.059 -0.000 0.000 1.244 231 L HN 0.762 nan 8.230 nan 0.000 0.447 232 T N -1.951 112.606 114.554 0.004 0.000 2.754 232 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 232 T C 0.297 174.996 174.700 -0.001 0.000 1.205 232 T CA -0.185 61.917 62.100 0.003 0.000 1.009 232 T CB 1.425 70.301 68.868 0.013 0.000 1.368 232 T HN 0.892 nan 8.240 nan 0.000 0.509 233 G N 0.923 109.719 108.800 -0.007 0.000 2.424 233 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 233 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 233 G C -0.112 174.783 174.900 -0.008 0.000 0.939 233 G CA 0.371 45.466 45.100 -0.009 0.000 1.143 233 G HN 0.642 nan 8.290 nan 0.000 0.507 234 L N 0.221 121.436 121.223 -0.012 0.000 2.421 234 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 234 L C 1.083 177.947 176.870 -0.010 0.000 1.122 234 L CA -0.100 54.734 54.840 -0.009 0.000 0.804 234 L CB 1.475 43.528 42.059 -0.010 0.000 1.150 234 L HN 0.475 nan 8.230 nan 0.000 0.457 235 S N -1.472 114.225 115.700 -0.007 0.000 2.689 235 S HA 0.347 4.816 4.470 -0.000 0.000 0.306 235 S C 0.700 175.297 174.600 -0.005 0.000 1.104 235 S CA -0.498 57.698 58.200 -0.006 0.000 0.973 235 S CB 1.577 64.776 63.200 -0.003 0.000 1.121 235 S HN 0.591 nan 8.310 nan 0.000 0.523 236 T N 1.606 116.157 114.554 -0.005 0.000 2.759 236 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 236 T C 1.483 176.182 174.700 -0.002 0.000 1.042 236 T CA 2.134 64.232 62.100 -0.004 0.000 1.140 236 T CB -0.641 68.225 68.868 -0.004 0.000 0.864 236 T HN 0.848 nan 8.240 nan 0.000 0.455 237 E N 1.831 122.031 120.200 -0.001 0.000 2.072 237 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 237 E C 2.332 178.934 176.600 0.002 0.000 0.985 237 E CA 0.918 57.318 56.400 0.001 0.000 0.801 237 E CB -0.360 29.340 29.700 0.002 0.000 0.750 237 E HN 0.542 nan 8.360 nan 0.000 0.452 238 Q N 0.688 120.489 119.800 0.001 0.000 2.167 238 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 238 Q C 2.346 178.348 176.000 0.002 0.000 0.970 238 Q CA 1.171 56.976 55.803 0.002 0.000 0.855 238 Q CB 0.067 28.806 28.738 0.001 0.000 0.911 238 Q HN 0.179 nan 8.270 nan 0.000 0.438 239 V N 1.323 121.236 119.914 -0.000 0.000 2.488 239 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 239 V C 1.723 177.819 176.094 0.003 0.000 1.046 239 V CA 1.205 63.505 62.300 -0.001 0.000 1.053 239 V CB -0.348 31.472 31.823 -0.005 0.000 0.679 239 V HN 0.353 nan 8.190 nan 0.000 0.458 240 N N 0.847 119.549 118.700 0.003 0.000 2.289 240 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 240 N C 1.831 177.346 175.510 0.009 0.000 1.016 240 N CA 1.631 54.684 53.050 0.005 0.000 0.872 240 N CB -0.040 38.449 38.487 0.004 0.000 0.973 240 N HN 0.817 nan 8.380 nan 0.000 0.433 241 E N -0.221 119.984 120.200 0.009 0.000 2.400 241 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 241 E C 1.844 178.453 176.600 0.015 0.000 1.012 241 E CA 0.061 56.468 56.400 0.011 0.000 0.875 241 E CB -0.265 29.440 29.700 0.009 0.000 0.859 241 E HN 0.207 nan 8.360 nan 0.000 0.498 242 L N 0.695 121.927 121.223 0.015 0.000 2.156 242 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 242 L C 2.321 179.211 176.870 0.032 0.000 1.095 242 L CA 0.741 55.593 54.840 0.021 0.000 0.770 242 L CB -0.079 41.989 42.059 0.015 0.000 0.914 242 L HN 0.204 nan 8.230 nan 0.000 0.439 243 I N -0.654 119.932 120.570 0.028 0.000 2.277 243 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 243 I C 2.752 178.890 176.117 0.036 0.000 1.094 243 I CA 0.915 62.237 61.300 0.038 0.000 1.393 243 I CB -0.387 37.630 38.000 0.027 0.000 1.078 243 I HN 0.140 nan 8.210 nan 0.000 0.417 244 A N 1.065 123.900 122.820 0.024 0.000 1.958 244 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 244 A C 1.835 179.431 177.584 0.020 0.000 1.178 244 A CA 2.406 54.455 52.037 0.019 0.000 0.642 244 A CB -0.681 18.327 19.000 0.014 0.000 0.816 244 A HN 0.633 nan 8.150 nan 0.000 0.453 245 D N -2.591 117.823 120.400 0.024 0.000 2.342 245 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 245 D C 1.120 177.437 176.300 0.029 0.000 1.101 245 D CA 1.061 55.074 54.000 0.022 0.000 0.837 245 D CB -0.220 40.592 40.800 0.019 0.000 0.938 245 D HN 0.789 nan 8.370 nan 0.000 0.508 246 G N 0.439 109.267 108.800 0.046 0.000 2.258 246 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.233 246 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.233 246 G C 1.237 176.224 174.900 0.145 0.000 1.006 246 G CA 0.942 46.081 45.100 0.064 0.000 0.620 246 G HN 0.557 nan 8.290 nan 0.000 0.511 247 T N -0.231 114.397 114.554 0.123 0.000 2.833 247 T HA 0.189 4.539 4.350 -0.000 0.000 0.269 247 T C 1.265 176.066 174.700 0.168 0.000 1.054 247 T CA 1.383 63.576 62.100 0.155 0.000 1.135 247 T CB -0.163 68.752 68.868 0.078 0.000 0.869 247 T HN 0.581 nan 8.240 nan 0.000 0.466 248 I N 2.490 123.127 120.570 0.111 0.000 2.304 248 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 248 I C -0.492 175.685 176.117 0.100 0.000 1.018 248 I CA -1.202 60.111 61.300 0.022 0.000 1.260 248 I CB 0.826 38.826 38.000 0.000 0.000 1.390 248 I HN 0.456 nan 8.210 nan 0.000 0.475 249 Y N 4.040 124.338 120.300 -0.003 0.000 2.840 249 Y HA 0.818 5.368 4.550 -0.000 0.000 0.324 249 Y C 0.529 176.427 175.900 -0.003 0.000 1.378 249 Y CA -0.455 57.643 58.100 -0.002 0.000 1.077 249 Y CB 0.200 38.660 38.460 -0.001 0.000 1.361 249 Y HN 0.688 nan 8.280 nan 0.000 0.459 250 G N 0.608 109.570 108.800 0.269 0.000 2.591 250 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.298 250 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.298 250 G C 0.939 175.846 174.900 0.012 0.000 1.195 250 G CA 0.793 45.980 45.100 0.146 0.000 0.989 250 G HN 1.911 nan 8.290 nan 0.000 0.551 251 G N -0.864 107.912 108.800 -0.040 0.000 2.985 251 G HA2 0.321 4.281 3.960 -0.000 0.000 0.209 251 G HA3 0.321 4.281 3.960 -0.000 0.000 0.209 251 G C 1.496 176.350 174.900 -0.077 0.000 1.165 251 G CA 1.471 46.544 45.100 -0.045 0.000 0.776 251 G HN 0.713 nan 8.290 nan 0.000 0.541 252 M N 0.086 119.606 119.600 -0.133 0.000 2.619 252 M HA 0.372 4.852 4.480 -0.000 0.000 0.251 252 M C 1.849 178.097 176.300 -0.087 0.000 1.106 252 M CA 0.592 55.812 55.300 -0.134 0.000 1.086 252 M CB -0.184 32.287 32.600 -0.214 0.000 1.465 252 M HN 0.157 nan 8.290 nan 0.000 0.506 253 L N 0.122 121.309 121.223 -0.061 0.000 2.007 253 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 253 L C -0.743 176.113 176.870 -0.024 0.000 1.073 253 L CA 1.343 56.166 54.840 -0.029 0.000 0.744 253 L CB -1.239 40.820 42.059 -0.001 0.000 0.898 253 L HN 0.172 nan 8.230 nan 0.000 0.435 254 P HA -0.190 nan 4.420 nan 0.000 0.219 254 P C 1.141 178.427 177.300 -0.025 0.000 1.146 254 P CA 1.294 64.382 63.100 -0.019 0.000 0.808 254 P CB 0.028 31.718 31.700 -0.018 0.000 0.779 255 K N 0.154 120.535 120.400 -0.033 0.000 2.026 255 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 255 K C 1.864 178.446 176.600 -0.029 0.000 1.048 255 K CA 1.377 57.643 56.287 -0.034 0.000 0.929 255 K CB -0.415 32.057 32.500 -0.046 0.000 0.713 255 K HN 0.101 nan 8.250 nan 0.000 0.439 256 I N -0.321 120.231 120.570 -0.030 0.000 2.500 256 I HA -0.129 4.041 4.170 -0.000 0.000 0.252 256 I C 2.134 178.239 176.117 -0.019 0.000 1.142 256 I CA 0.418 61.703 61.300 -0.025 0.000 1.451 256 I CB -0.334 37.651 38.000 -0.026 0.000 1.093 256 I HN -0.009 nan 8.210 nan 0.000 0.430 257 R N 0.871 121.360 120.500 -0.018 0.000 2.105 257 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 257 R C 2.400 178.691 176.300 -0.014 0.000 1.135 257 R CA 1.412 57.504 56.100 -0.014 0.000 0.967 257 R CB -1.047 29.246 30.300 -0.012 0.000 0.861 257 R HN 0.447 nan 8.270 nan 0.000 0.442 258 C N 0.128 119.419 119.300 -0.016 0.000 2.491 258 C HA -0.098 4.362 4.460 -0.000 0.000 0.283 258 C C 2.925 177.906 174.990 -0.014 0.000 1.238 258 C CA 1.063 60.072 59.018 -0.015 0.000 1.735 258 C CB -1.140 26.590 27.740 -0.016 0.000 2.080 258 C HN 0.606 nan 8.230 nan 0.000 0.463 259 A N 0.254 123.064 122.820 -0.016 0.000 1.881 259 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 259 A C 2.075 179.648 177.584 -0.018 0.000 1.215 259 A CA 2.413 54.439 52.037 -0.018 0.000 0.648 259 A CB -1.039 17.946 19.000 -0.024 0.000 0.832 259 A HN 0.668 nan 8.150 nan 0.000 0.455 260 L N -1.259 119.953 121.223 -0.017 0.000 1.971 260 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 260 L C 2.753 179.616 176.870 -0.012 0.000 1.072 260 L CA 2.134 56.965 54.840 -0.015 0.000 0.758 260 L CB -0.745 41.307 42.059 -0.013 0.000 0.889 260 L HN 0.515 nan 8.230 nan 0.000 0.433 261 E N -0.189 120.005 120.200 -0.011 0.000 2.038 261 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 261 E C 2.259 178.855 176.600 -0.007 0.000 1.000 261 E CA 1.260 57.655 56.400 -0.009 0.000 0.803 261 E CB -0.206 29.488 29.700 -0.010 0.000 0.750 261 E HN 0.507 nan 8.360 nan 0.000 0.448 262 A N 0.718 123.533 122.820 -0.008 0.000 1.884 262 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 262 A C 2.473 180.055 177.584 -0.004 0.000 1.197 262 A CA 1.792 53.827 52.037 -0.004 0.000 0.637 262 A CB -0.887 18.110 19.000 -0.004 0.000 0.827 262 A HN 0.187 nan 8.150 nan 0.000 0.450 263 V N -0.474 119.435 119.914 -0.008 0.000 2.548 263 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 263 V C 2.503 178.595 176.094 -0.004 0.000 1.055 263 V CA 2.159 64.454 62.300 -0.008 0.000 1.065 263 V CB -0.675 31.137 31.823 -0.018 0.000 0.681 263 V HN 0.671 nan 8.190 nan 0.000 0.462 264 Q N -0.182 119.615 119.800 -0.005 0.000 2.369 264 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 264 Q C 1.875 177.874 176.000 -0.001 0.000 0.963 264 Q CA 1.091 56.892 55.803 -0.003 0.000 0.894 264 Q CB -0.084 28.651 28.738 -0.004 0.000 0.965 264 Q HN 0.645 nan 8.270 nan 0.000 0.475 265 G N -1.432 107.368 108.800 -0.000 0.000 3.502 265 G HA2 0.393 4.353 3.960 -0.000 0.000 0.267 265 G HA3 0.393 4.353 3.960 -0.000 0.000 0.267 265 G C 0.666 175.569 174.900 0.005 0.000 1.090 265 G CA 0.195 45.296 45.100 0.002 0.000 0.795 265 G HN 0.378 nan 8.290 nan 0.000 0.535 266 G N -0.987 107.818 108.800 0.007 0.000 2.284 266 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.201 266 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.201 266 G C 0.232 175.142 174.900 0.017 0.000 0.998 266 G CA -0.032 45.075 45.100 0.012 0.000 0.651 266 G HN 0.628 nan 8.290 nan 0.000 0.489 267 V N 2.305 122.227 119.914 0.013 0.000 2.614 267 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 267 V C 1.820 177.924 176.094 0.016 0.000 1.049 267 V CA 0.969 63.279 62.300 0.017 0.000 1.038 267 V CB 1.256 33.087 31.823 0.012 0.000 0.980 267 V HN 0.305 nan 8.190 nan 0.000 0.481 268 T N 2.668 117.240 114.554 0.029 0.000 2.857 268 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 268 T C 0.614 175.319 174.700 0.008 0.000 1.048 268 T CA 1.424 63.543 62.100 0.032 0.000 1.139 268 T CB -0.006 68.902 68.868 0.067 0.000 0.874 268 T HN 0.847 nan 8.240 nan 0.000 0.455 269 S N -0.242 115.452 115.700 -0.010 0.000 2.533 269 S HA 0.754 5.224 4.470 -0.000 0.000 0.271 269 S C -1.166 173.361 174.600 -0.121 0.000 1.143 269 S CA -1.194 56.947 58.200 -0.097 0.000 0.891 269 S CB 2.117 65.227 63.200 -0.150 0.000 1.105 269 S HN 0.344 nan 8.310 nan 0.000 0.468 270 A N 2.551 125.271 122.820 -0.167 0.000 2.318 270 A HA 0.745 5.065 4.320 -0.000 0.000 0.317 270 A C -0.626 176.863 177.584 -0.158 0.000 1.159 270 A CA -0.680 51.304 52.037 -0.089 0.000 0.799 270 A CB 0.590 19.563 19.000 -0.044 0.000 1.194 270 A HN 0.892 nan 8.150 nan 0.000 0.479 271 H N 2.793 121.852 119.070 -0.017 0.000 2.481 271 H HA 0.381 4.937 4.556 -0.000 0.000 0.333 271 H C -0.897 174.419 175.328 -0.020 0.000 1.066 271 H CA -0.333 55.705 56.048 -0.017 0.000 1.209 271 H CB 1.615 31.363 29.762 -0.024 0.000 1.445 271 H HN 0.510 nan 8.280 nan 0.000 0.488 272 I N 5.483 126.104 120.570 0.085 0.000 2.337 272 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 272 I C 0.009 176.141 176.117 0.026 0.000 1.041 272 I CA -0.057 61.262 61.300 0.032 0.000 1.199 272 I CB 0.748 38.748 38.000 -0.000 0.000 1.370 272 I HN 0.387 nan 8.210 nan 0.000 0.470 273 I N 4.540 125.119 120.570 0.016 0.000 2.957 273 I HA 0.361 4.531 4.170 -0.000 0.000 0.310 273 I C -0.507 175.597 176.117 -0.020 0.000 1.063 273 I CA -0.684 60.617 61.300 0.001 0.000 1.033 273 I CB 2.593 40.593 38.000 0.001 0.000 1.230 273 I HN 0.376 nan 8.210 nan 0.000 0.447 274 D N 3.324 123.712 120.400 -0.021 0.000 2.344 274 D HA 0.172 4.812 4.640 -0.000 0.000 0.253 274 D C 0.850 177.136 176.300 -0.024 0.000 1.255 274 D CA 0.151 54.134 54.000 -0.029 0.000 0.894 274 D CB 1.385 42.172 40.800 -0.021 0.000 1.067 274 D HN 0.688 nan 8.370 nan 0.000 0.492 275 G N 3.627 112.398 108.800 -0.048 0.000 2.848 275 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.208 275 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.208 275 G C 1.471 176.372 174.900 0.002 0.000 1.152 275 G CA -0.046 45.035 45.100 -0.032 0.000 0.789 275 G HN 0.433 nan 8.290 nan 0.000 0.531 276 R N -0.658 119.833 120.500 -0.016 0.000 2.200 276 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 276 R C 0.501 176.813 176.300 0.019 0.000 1.033 276 R CA -0.167 55.935 56.100 0.002 0.000 1.000 276 R CB 0.176 30.466 30.300 -0.016 0.000 0.906 276 R HN 0.194 nan 8.270 nan 0.000 0.462 277 V N 3.599 123.520 119.914 0.012 0.000 2.585 277 V HA 0.057 4.177 4.120 -0.000 0.000 0.296 277 V C -2.079 174.027 176.094 0.019 0.000 1.035 277 V CA -1.298 61.007 62.300 0.009 0.000 1.084 277 V CB 0.939 32.760 31.823 -0.003 0.000 0.953 277 V HN 0.030 nan 8.190 nan 0.000 0.483 278 P HA 0.135 nan 4.420 nan 0.000 0.268 278 P C 0.371 177.663 177.300 -0.012 0.000 1.204 278 P CA 0.306 63.412 63.100 0.010 0.000 0.768 278 P CB 0.072 31.773 31.700 0.003 0.000 0.842 279 N N 0.845 119.534 118.700 -0.019 0.000 2.753 279 N HA -0.295 4.445 4.740 -0.000 0.000 0.251 279 N C 1.101 176.561 175.510 -0.083 0.000 1.097 279 N CA 0.468 53.476 53.050 -0.071 0.000 0.786 279 N CB -1.372 37.058 38.487 -0.094 0.000 1.137 279 N HN 0.470 nan 8.380 nan 0.000 0.566 280 A N 0.235 123.041 122.820 -0.023 0.000 1.896 280 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 280 A C 2.228 179.771 177.584 -0.067 0.000 1.206 280 A CA 2.383 54.405 52.037 -0.026 0.000 0.647 280 A CB -0.807 18.209 19.000 0.027 0.000 0.828 280 A HN 0.351 nan 8.150 nan 0.000 0.455 281 V N -0.152 119.740 119.914 -0.036 0.000 2.548 281 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 281 V C 2.361 178.316 176.094 -0.232 0.000 1.055 281 V CA 1.841 64.088 62.300 -0.089 0.000 1.065 281 V CB -0.390 31.439 31.823 0.010 0.000 0.681 281 V HN 0.578 nan 8.190 nan 0.000 0.462 282 L N -0.696 120.339 121.223 -0.314 0.000 2.046 282 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 282 L C 2.413 178.865 176.870 -0.696 0.000 1.077 282 L CA 1.536 56.001 54.840 -0.625 0.000 0.747 282 L CB -0.584 41.063 42.059 -0.686 0.000 0.896 282 L HN 0.311 nan 8.230 nan 0.000 0.432 283 L N -0.473 120.512 121.223 -0.397 0.000 2.187 283 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 283 L C 2.174 178.938 176.870 -0.177 0.000 1.100 283 L CA 1.026 55.719 54.840 -0.245 0.000 0.765 283 L CB -0.547 41.431 42.059 -0.136 0.000 0.904 283 L HN 0.329 nan 8.230 nan 0.000 0.437 284 E N 0.353 120.421 120.200 -0.220 0.000 2.489 284 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 284 E C 1.692 178.190 176.600 -0.171 0.000 1.057 284 E CA 0.535 56.791 56.400 -0.241 0.000 0.866 284 E CB 0.424 29.841 29.700 -0.471 0.000 0.916 284 E HN 0.713 nan 8.360 nan 0.000 0.500 285 I N -4.737 115.798 120.570 -0.058 0.000 4.227 285 I HA 0.166 4.336 4.170 -0.000 0.000 0.334 285 I C 1.018 177.527 176.117 0.652 0.000 1.341 285 I CA -0.094 61.375 61.300 0.283 0.000 1.123 285 I CB 0.143 38.272 38.000 0.216 0.000 1.097 285 I HN -0.233 nan 8.210 nan 0.000 0.399 286 F N 2.685 122.657 119.950 0.037 0.000 2.727 286 F HA 0.335 4.862 4.527 0.000 0.000 0.302 286 F C 0.364 175.967 175.800 -0.328 0.000 1.097 286 F CA -0.377 57.596 58.000 -0.046 0.000 1.330 286 F CB -0.243 38.731 39.000 -0.043 0.000 1.084 286 F HN 0.039 nan 8.300 nan 0.000 0.578 287 T N -2.169 112.291 114.554 -0.155 0.000 2.982 287 T HA 0.129 4.479 4.350 -0.000 0.000 0.321 287 T C 0.048 174.654 174.700 -0.156 0.000 1.229 287 T CA -0.657 61.157 62.100 -0.476 0.000 1.044 287 T CB 2.529 71.269 68.868 -0.212 0.000 1.184 287 T HN -0.235 nan 8.240 nan 0.000 0.477 288 D N 1.116 121.480 120.400 -0.060 0.000 2.349 288 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 288 D C 0.711 177.093 176.300 0.136 0.000 1.029 288 D CA 0.278 54.415 54.000 0.228 0.000 0.879 288 D CB 0.221 41.240 40.800 0.365 0.000 0.906 288 D HN 0.472 nan 8.370 nan 0.000 0.528 289 S N -0.294 115.430 115.700 0.040 0.000 2.455 289 S HA 0.470 4.940 4.470 -0.000 0.000 0.278 289 S C 0.341 174.970 174.600 0.049 0.000 1.216 289 S CA -0.460 57.761 58.200 0.036 0.000 1.055 289 S CB 0.389 63.586 63.200 -0.005 0.000 0.939 289 S HN 0.227 nan 8.310 nan 0.000 0.494 290 G N 3.796 112.642 108.800 0.077 0.000 2.347 290 G HA2 0.470 4.430 3.960 -0.000 0.000 0.314 290 G HA3 0.470 4.430 3.960 -0.000 0.000 0.314 290 G C -0.111 174.823 174.900 0.056 0.000 1.126 290 G CA -0.695 44.462 45.100 0.096 0.000 0.929 290 G HN 1.038 nan 8.290 nan 0.000 0.441 291 V N 2.069 122.002 119.914 0.031 0.000 2.381 291 V HA 0.752 4.872 4.120 -0.000 0.000 0.257 291 V C 0.889 176.998 176.094 0.025 0.000 1.057 291 V CA 0.223 62.533 62.300 0.016 0.000 1.013 291 V CB -0.477 31.344 31.823 -0.003 0.000 1.069 291 V HN 1.842 nan 8.190 nan 0.000 0.484 292 G N 3.744 112.561 108.800 0.027 0.000 2.362 292 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.517 292 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.517 292 G C -0.371 174.550 174.900 0.035 0.000 1.256 292 G CA -0.443 44.672 45.100 0.026 0.000 1.027 292 G HN 0.923 nan 8.290 nan 0.000 0.491 293 T N 0.630 115.199 114.554 0.026 0.000 2.832 293 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 293 T C -0.202 174.507 174.700 0.014 0.000 0.968 293 T CA 0.362 62.470 62.100 0.014 0.000 1.107 293 T CB 1.199 70.065 68.868 -0.003 0.000 0.916 293 T HN 1.172 nan 8.240 nan 0.000 0.517 294 L N 5.631 126.843 121.223 -0.017 0.000 2.372 294 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 294 L C -1.091 175.719 176.870 -0.100 0.000 0.989 294 L CA -0.464 54.318 54.840 -0.097 0.000 0.841 294 L CB 0.736 42.751 42.059 -0.073 0.000 1.225 294 L HN 0.610 nan 8.230 nan 0.000 0.414 295 I N 3.815 124.310 120.570 -0.124 0.000 2.336 295 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 295 I C -0.148 175.911 176.117 -0.097 0.000 0.991 295 I CA -0.134 61.116 61.300 -0.083 0.000 1.227 295 I CB 1.518 39.482 38.000 -0.059 0.000 1.366 295 I HN 0.605 nan 8.210 nan 0.000 0.466 296 S N 4.959 120.623 115.700 -0.061 0.000 2.737 296 S HA 0.288 4.758 4.470 -0.000 0.000 0.269 296 S C -0.583 174.004 174.600 -0.022 0.000 1.150 296 S CA -0.754 57.420 58.200 -0.044 0.000 1.077 296 S CB 0.797 63.975 63.200 -0.036 0.000 1.075 296 S HN 0.468 nan 8.310 nan 0.000 0.476 297 N N 3.400 122.090 118.700 -0.015 0.000 2.739 297 N HA 0.306 5.046 4.740 -0.000 0.000 0.266 297 N C -0.583 174.926 175.510 -0.002 0.000 1.168 297 N CA 0.006 53.052 53.050 -0.008 0.000 1.055 297 N CB -0.215 38.268 38.487 -0.007 0.000 1.393 297 N HN 0.533 nan 8.380 nan 0.000 0.514 298 R N 0.544 121.044 120.500 0.000 0.000 1.442 298 R HA -0.093 4.247 4.340 -0.000 0.000 0.413 298 R C 0.114 176.420 176.300 0.010 0.000 1.219 298 R CA 0.103 56.206 56.100 0.005 0.000 0.731 298 R CB -0.770 29.534 30.300 0.006 0.000 2.599 298 R HN 0.419 nan 8.270 nan 0.000 0.502 299 K N -0.099 120.310 120.400 0.014 0.000 2.313 299 K HA 0.134 4.454 4.320 -0.000 0.000 0.159 299 K C -0.432 176.186 176.600 0.029 0.000 1.815 299 K CA 0.944 57.245 56.287 0.023 0.000 1.013 299 K CB 0.687 33.203 32.500 0.026 0.000 1.728 299 K HN 0.761 nan 8.250 nan 0.000 0.502 300 R N 0.000 120.515 120.500 0.024 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 nan 56.100 nan 0.000 0.921 300 R CB 0.000 nan 30.300 nan 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535