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 2bh7_1_A DATA FIRST_RESID 7 DATA SEQUENCE GIVEKEGYQL DTRRQAQAAY PRIKVLVIHY TADDFDSSLA TLTDKQVSSH DATA SEQUENCE YLVPAVPPRY NGKPRIWQLV PEQELAWHAG ISAWRGATRL NDTSIGIELE DATA SEQUENCE NRGWQKSAGV KYFAPFEPAQ IQALIPLAKD IIARYHIKPE NVVAHADIAP DATA SEQUENCE QRKDDPGPLF PWQQLAQQGI GAWPDAQRVN FYLAGRAPHT PVDTASLLEL DATA SEQUENCE LARYGYDVKP DXTPREQRRV IXAFQXHFRP TLYNGEADAE TQAIAEALLE DATA SEQUENCE KYGQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.904 174.900 0.007 0.000 0.946 7 G CA 0.000 45.102 45.100 0.004 0.000 0.502 8 I N 1.193 121.765 120.570 0.005 0.000 2.411 8 I HA 0.480 4.650 4.170 0.000 0.000 0.284 8 I C -0.023 176.093 176.117 -0.002 0.000 1.012 8 I CA -0.628 60.676 61.300 0.006 0.000 1.119 8 I CB 1.678 39.681 38.000 0.006 0.000 1.261 8 I HN 0.233 nan 8.210 nan 0.000 0.448 9 V N 5.886 125.800 119.914 -0.000 0.000 2.461 9 V HA 0.289 4.409 4.120 0.000 0.000 0.275 9 V C 0.406 176.469 176.094 -0.051 0.000 1.047 9 V CA -0.707 61.583 62.300 -0.018 0.000 0.955 9 V CB 0.908 32.728 31.823 -0.006 0.000 0.988 9 V HN 0.534 nan 8.190 nan 0.000 0.471 10 E N 4.657 124.814 120.200 -0.071 0.000 2.259 10 E HA 0.445 4.795 4.350 0.000 0.000 0.281 10 E C -0.406 176.079 176.600 -0.191 0.000 1.027 10 E CA -0.448 55.883 56.400 -0.115 0.000 0.838 10 E CB 1.718 31.370 29.700 -0.080 0.000 1.066 10 E HN 0.454 nan 8.360 nan 0.000 0.401 11 K N 1.295 121.489 120.400 -0.343 0.000 2.261 11 K HA 0.318 4.638 4.320 0.000 0.000 0.242 11 K C -0.327 176.026 176.600 -0.413 0.000 1.083 11 K CA -0.858 55.136 56.287 -0.488 0.000 0.880 11 K CB 0.943 32.822 32.500 -1.035 0.000 1.353 11 K HN 0.305 nan 8.250 nan 0.000 0.486 12 E N 0.889 120.886 120.200 -0.338 0.000 2.003 12 E HA 0.243 4.593 4.350 0.000 0.000 0.279 12 E C 0.532 177.084 176.600 -0.079 0.000 1.132 12 E CA 0.097 56.408 56.400 -0.148 0.000 0.888 12 E CB 0.145 29.814 29.700 -0.052 0.000 1.056 12 E HN 0.822 nan 8.360 nan 0.000 0.399 13 G N 3.180 111.955 108.800 -0.041 0.000 2.157 13 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 13 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 13 G C -0.180 174.843 174.900 0.205 0.000 0.979 13 G CA 0.618 45.770 45.100 0.088 0.000 0.650 13 G HN 0.627 nan 8.290 nan 0.000 0.529 14 Y N -2.711 117.590 120.300 0.002 0.000 2.889 14 Y HA 0.593 5.143 4.550 0.000 0.000 0.379 14 Y C -0.989 174.912 175.900 0.002 0.000 1.179 14 Y CA -0.811 57.290 58.100 0.002 0.000 1.178 14 Y CB 0.263 38.725 38.460 0.003 0.000 1.460 14 Y HN 0.704 nan 8.280 nan 0.000 0.472 15 Q N 2.121 121.983 119.800 0.104 0.000 2.423 15 Q HA 0.789 5.129 4.340 0.000 0.000 0.278 15 Q C -2.034 174.068 176.000 0.170 0.000 1.097 15 Q CA -1.189 54.618 55.803 0.006 0.000 0.809 15 Q CB 3.321 32.055 28.738 -0.007 0.000 1.391 15 Q HN 0.786 nan 8.270 nan 0.000 0.428 16 L N 1.847 123.138 121.223 0.114 0.000 2.296 16 L HA 0.402 4.742 4.340 0.000 0.000 0.286 16 L C -0.591 176.319 176.870 0.066 0.000 1.023 16 L CA -0.818 54.100 54.840 0.131 0.000 0.812 16 L CB 1.533 43.678 42.059 0.145 0.000 1.223 16 L HN 0.733 nan 8.230 nan 0.000 0.421 17 D N 2.246 122.680 120.400 0.057 0.000 2.396 17 D HA 0.086 4.726 4.640 0.000 0.000 0.225 17 D C 0.778 177.095 176.300 0.028 0.000 1.121 17 D CA -0.184 53.837 54.000 0.034 0.000 0.853 17 D CB 1.461 42.279 40.800 0.029 0.000 1.043 17 D HN 0.618 nan 8.370 nan 0.000 0.500 18 T N 0.950 115.517 114.554 0.022 0.000 3.186 18 T HA 0.171 4.521 4.350 0.000 0.000 0.257 18 T C 1.415 176.120 174.700 0.009 0.000 1.029 18 T CA -0.278 61.832 62.100 0.017 0.000 0.916 18 T CB 0.054 68.933 68.868 0.017 0.000 1.041 18 T HN 0.256 nan 8.240 nan 0.000 0.562 19 R N 1.211 121.716 120.500 0.009 0.000 2.120 19 R HA 0.084 4.424 4.340 0.000 0.000 0.234 19 R C 0.673 176.974 176.300 0.002 0.000 1.123 19 R CA 0.739 56.842 56.100 0.005 0.000 0.975 19 R CB -0.044 30.259 30.300 0.006 0.000 0.866 19 R HN 0.387 nan 8.270 nan 0.000 0.446 20 R N 2.263 122.765 120.500 0.003 0.000 2.198 20 R HA 0.179 4.519 4.340 0.000 0.000 0.339 20 R C -0.574 175.723 176.300 -0.004 0.000 1.020 20 R CA -0.081 56.018 56.100 -0.001 0.000 0.864 20 R CB 0.948 31.249 30.300 0.001 0.000 1.105 20 R HN 0.195 nan 8.270 nan 0.000 0.463 21 Q N 1.539 121.333 119.800 -0.010 0.000 2.293 21 Q HA 0.481 4.821 4.340 0.000 0.000 0.261 21 Q C -0.403 175.581 176.000 -0.026 0.000 0.960 21 Q CA -0.681 55.111 55.803 -0.019 0.000 0.882 21 Q CB 2.234 30.958 28.738 -0.024 0.000 1.275 21 Q HN 0.643 nan 8.270 nan 0.000 0.445 22 A N 2.095 124.896 122.820 -0.032 0.000 2.366 22 A HA 0.051 4.371 4.320 0.000 0.000 0.249 22 A C 0.644 178.190 177.584 -0.064 0.000 1.084 22 A CA -0.079 51.937 52.037 -0.035 0.000 0.794 22 A CB 0.514 19.497 19.000 -0.028 0.000 1.034 22 A HN 0.921 nan 8.150 nan 0.000 0.491 23 Q N 0.607 120.376 119.800 -0.051 0.000 2.163 23 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 23 Q C 0.959 176.875 176.000 -0.140 0.000 0.954 23 Q CA 1.006 56.767 55.803 -0.070 0.000 0.851 23 Q CB -0.055 28.674 28.738 -0.015 0.000 0.928 23 Q HN 0.829 nan 8.270 nan 0.000 0.459 24 A N 1.212 123.992 122.820 -0.066 0.000 2.915 24 A HA 0.516 4.836 4.320 0.000 0.000 0.292 24 A C -0.416 177.030 177.584 -0.229 0.000 1.632 24 A CA 0.058 52.088 52.037 -0.011 0.000 1.337 24 A CB -0.394 18.711 19.000 0.175 0.000 1.111 24 A HN 0.214 nan 8.150 nan 0.000 0.569 25 A N 2.550 124.910 122.820 -0.768 0.000 2.499 25 A HA 0.705 5.025 4.320 0.000 0.000 0.280 25 A C -1.115 175.990 177.584 -0.798 0.000 1.135 25 A CA -0.368 51.370 52.037 -0.497 0.000 0.744 25 A CB 0.613 19.448 19.000 -0.276 0.000 1.213 25 A HN 0.613 nan 8.150 nan 0.000 0.434 26 Y N 1.562 121.878 120.300 0.028 0.000 2.634 26 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 26 Y C -1.842 174.097 175.900 0.064 0.000 1.058 26 Y CA -2.204 55.920 58.100 0.040 0.000 1.081 26 Y CB 0.827 39.305 38.460 0.030 0.000 1.295 26 Y HN 0.562 nan 8.280 nan 0.000 0.487 27 P HA 0.312 nan 4.420 nan 0.000 0.274 27 P C -0.326 177.045 177.300 0.119 0.000 1.231 27 P CA -0.411 62.810 63.100 0.201 0.000 0.790 27 P CB 1.430 33.323 31.700 0.321 0.000 0.951 28 R N 0.562 121.089 120.500 0.045 0.000 2.240 28 R HA 0.199 4.539 4.340 0.000 0.000 0.203 28 R C 0.668 176.939 176.300 -0.049 0.000 1.011 28 R CA 0.286 56.393 56.100 0.013 0.000 1.007 28 R CB -0.165 30.140 30.300 0.009 0.000 0.911 28 R HN 0.479 nan 8.270 nan 0.000 0.468 29 I N 1.581 122.049 120.570 -0.169 0.000 2.352 29 I HA 0.062 4.232 4.170 0.000 0.000 0.290 29 I C 0.350 176.396 176.117 -0.118 0.000 1.036 29 I CA 0.170 61.300 61.300 -0.283 0.000 1.336 29 I CB 1.401 38.903 38.000 -0.830 0.000 1.407 29 I HN -0.062 nan 8.210 nan 0.000 0.497 30 K N 3.938 124.322 120.400 -0.027 0.000 2.538 30 K HA 0.296 4.616 4.320 0.000 0.000 0.215 30 K C -0.502 176.145 176.600 0.079 0.000 1.345 30 K CA 0.084 56.405 56.287 0.056 0.000 0.985 30 K CB 0.944 33.483 32.500 0.065 0.000 1.116 30 K HN 0.304 nan 8.250 nan 0.000 0.582 31 V N 1.593 121.539 119.914 0.054 0.000 2.823 31 V HA 0.472 4.592 4.120 0.000 0.000 0.312 31 V C -1.529 174.596 176.094 0.051 0.000 1.072 31 V CA -1.059 61.278 62.300 0.061 0.000 0.937 31 V CB 2.195 34.052 31.823 0.056 0.000 1.013 31 V HN -0.002 nan 8.190 nan 0.000 0.430 32 L N 4.714 125.968 121.223 0.052 0.000 2.343 32 L HA 0.708 5.048 4.340 0.000 0.000 0.278 32 L C -0.687 176.208 176.870 0.043 0.000 0.996 32 L CA -0.071 54.808 54.840 0.065 0.000 0.831 32 L CB 1.669 43.782 42.059 0.089 0.000 1.232 32 L HN 0.459 nan 8.230 nan 0.000 0.413 33 V N 5.980 125.935 119.914 0.069 0.000 2.435 33 V HA 0.518 4.638 4.120 0.000 0.000 0.290 33 V C 0.029 176.086 176.094 -0.062 0.000 1.030 33 V CA -0.663 61.627 62.300 -0.017 0.000 0.881 33 V CB 1.544 33.402 31.823 0.058 0.000 0.983 33 V HN 0.483 nan 8.190 nan 0.000 0.445 34 I N 4.868 125.310 120.570 -0.213 0.000 2.359 34 I HA 0.554 4.724 4.170 0.000 0.000 0.294 34 I C 0.202 176.072 176.117 -0.412 0.000 0.987 34 I CA -0.180 60.972 61.300 -0.247 0.000 1.225 34 I CB 0.957 38.645 38.000 -0.521 0.000 1.366 34 I HN 0.703 nan 8.210 nan 0.000 0.466 35 H N 5.310 124.312 119.070 -0.114 0.000 2.908 35 H HA 0.557 5.113 4.556 0.000 0.000 0.350 35 H C -1.329 174.022 175.328 0.038 0.000 1.217 35 H CA -0.629 55.375 56.048 -0.073 0.000 1.168 35 H CB 2.478 32.242 29.762 0.004 0.000 1.891 35 H HN 0.461 nan 8.280 nan 0.000 0.566 36 Y N -1.608 118.857 120.300 0.275 0.000 2.462 36 Y HA 0.290 4.840 4.550 0.000 0.000 0.346 36 Y C 0.984 176.969 175.900 0.141 0.000 0.976 36 Y CA -1.363 56.870 58.100 0.221 0.000 1.044 36 Y CB 0.669 39.284 38.460 0.259 0.000 1.230 36 Y HN 0.689 nan 8.280 nan 0.000 0.455 37 T N -1.293 113.452 114.554 0.318 0.000 2.985 37 T HA 0.254 4.604 4.350 0.000 0.000 0.266 37 T C 1.307 176.079 174.700 0.120 0.000 1.076 37 T CA 0.667 62.860 62.100 0.156 0.000 1.135 37 T CB -0.714 68.169 68.868 0.025 0.000 0.890 37 T HN 1.893 nan 8.240 nan 0.000 0.480 38 A N 0.732 123.589 122.820 0.062 0.000 2.822 38 A HA -0.095 4.225 4.320 0.000 0.000 0.287 38 A C 0.130 177.650 177.584 -0.107 0.000 1.479 38 A CA 1.104 53.071 52.037 -0.118 0.000 0.779 38 A CB -2.165 16.786 19.000 -0.081 0.000 1.022 38 A HN 0.706 nan 8.150 nan 0.000 0.532 39 D N -1.487 118.863 120.400 -0.082 0.000 2.692 39 D HA 0.459 5.099 4.640 0.000 0.000 0.290 39 D C -0.743 175.517 176.300 -0.067 0.000 1.281 39 D CA 0.307 54.260 54.000 -0.079 0.000 0.804 39 D CB 0.907 41.665 40.800 -0.071 0.000 1.331 39 D HN 0.358 nan 8.370 nan 0.000 0.432 40 D N -0.589 119.777 120.400 -0.055 0.000 2.358 40 D HA 0.131 4.771 4.640 0.000 0.000 0.244 40 D C 1.351 177.637 176.300 -0.023 0.000 1.163 40 D CA -0.468 53.520 54.000 -0.020 0.000 0.945 40 D CB 0.565 41.359 40.800 -0.010 0.000 1.152 40 D HN 0.241 nan 8.370 nan 0.000 0.451 41 F N 0.431 120.316 119.950 -0.108 0.000 2.043 41 F HA -0.254 4.273 4.527 0.000 0.000 0.297 41 F C 1.832 177.532 175.800 -0.167 0.000 1.121 41 F CA 1.972 59.876 58.000 -0.159 0.000 1.199 41 F CB -0.153 38.718 39.000 -0.215 0.000 0.968 41 F HN 0.317 nan 8.300 nan 0.000 0.478 42 D N -0.411 120.047 120.400 0.096 0.000 2.123 42 D HA -0.167 4.473 4.640 0.000 0.000 0.196 42 D C 2.431 178.677 176.300 -0.090 0.000 0.992 42 D CA 1.795 55.803 54.000 0.014 0.000 0.833 42 D CB -0.500 40.327 40.800 0.045 0.000 0.954 42 D HN 0.284 nan 8.370 nan 0.000 0.455 43 S N 0.376 116.026 115.700 -0.082 0.000 2.368 43 S HA -0.081 4.389 4.470 0.000 0.000 0.224 43 S C 2.261 176.783 174.600 -0.130 0.000 1.029 43 S CA 0.744 58.892 58.200 -0.086 0.000 0.988 43 S CB -0.060 63.102 63.200 -0.064 0.000 0.838 43 S HN 0.160 nan 8.310 nan 0.000 0.462 44 S N 1.765 117.351 115.700 -0.191 0.000 2.368 44 S HA -0.038 4.432 4.470 0.000 0.000 0.225 44 S C 1.829 176.257 174.600 -0.287 0.000 1.030 44 S CA 0.923 58.986 58.200 -0.228 0.000 0.999 44 S CB -0.462 62.565 63.200 -0.289 0.000 0.844 44 S HN 0.345 nan 8.310 nan 0.000 0.459 45 L N 1.950 122.920 121.223 -0.422 0.000 2.046 45 L HA -0.027 4.313 4.340 0.000 0.000 0.208 45 L C 2.336 179.094 176.870 -0.186 0.000 1.077 45 L CA 1.916 56.528 54.840 -0.380 0.000 0.747 45 L CB -0.968 40.824 42.059 -0.445 0.000 0.896 45 L HN 0.250 nan 8.230 nan 0.000 0.432 46 A N -1.781 120.956 122.820 -0.138 0.000 1.933 46 A HA -0.168 4.152 4.320 0.000 0.000 0.218 46 A C 2.235 179.777 177.584 -0.071 0.000 1.175 46 A CA 2.173 54.163 52.037 -0.079 0.000 0.628 46 A CB -1.088 17.878 19.000 -0.057 0.000 0.814 46 A HN 0.523 nan 8.150 nan 0.000 0.444 47 T N 0.482 114.987 114.554 -0.082 0.000 2.732 47 T HA -0.012 4.338 4.350 0.000 0.000 0.261 47 T C 1.634 176.301 174.700 -0.056 0.000 1.040 47 T CA 1.287 63.353 62.100 -0.057 0.000 1.145 47 T CB -0.372 68.464 68.868 -0.054 0.000 0.866 47 T HN 0.348 nan 8.240 nan 0.000 0.427 48 L N 1.863 123.032 121.223 -0.090 0.000 2.633 48 L HA 0.016 4.356 4.340 0.000 0.000 0.235 48 L C 2.093 178.907 176.870 -0.093 0.000 1.163 48 L CA 0.954 55.737 54.840 -0.094 0.000 0.859 48 L CB -0.751 41.229 42.059 -0.132 0.000 0.973 48 L HN 0.445 nan 8.230 nan 0.000 0.451 49 T N -6.361 108.145 114.554 -0.081 0.000 3.132 49 T HA 0.176 4.526 4.350 0.000 0.000 0.274 49 T C 0.054 174.718 174.700 -0.061 0.000 1.011 49 T CA -0.542 61.513 62.100 -0.074 0.000 0.899 49 T CB 0.265 69.098 68.868 -0.058 0.000 1.089 49 T HN 0.008 nan 8.240 nan 0.000 0.543 50 D N 1.774 122.147 120.400 -0.045 0.000 2.385 50 D HA 0.303 4.943 4.640 0.000 0.000 0.254 50 D C 0.255 176.547 176.300 -0.014 0.000 1.053 50 D CA -0.906 53.079 54.000 -0.026 0.000 0.992 50 D CB 1.273 42.068 40.800 -0.009 0.000 1.145 50 D HN 0.179 nan 8.370 nan 0.000 0.523 51 K N 1.778 122.178 120.400 0.000 0.000 2.408 51 K HA 0.065 4.385 4.320 0.000 0.000 0.231 51 K C -0.001 176.689 176.600 0.149 0.000 1.261 51 K CA 0.398 56.702 56.287 0.029 0.000 1.193 51 K CB 0.256 32.769 32.500 0.021 0.000 1.431 51 K HN 0.424 nan 8.250 nan 0.000 0.243 52 Q N -0.453 119.477 119.800 0.217 0.000 2.135 52 Q HA 0.074 4.414 4.340 0.000 0.000 0.175 52 Q C -0.715 175.512 176.000 0.380 0.000 0.703 52 Q CA 0.009 55.993 55.803 0.302 0.000 0.834 52 Q CB 1.152 29.974 28.738 0.139 0.000 1.229 52 Q HN 0.326 nan 8.270 nan 0.000 0.388 53 V N 0.496 120.553 119.914 0.238 0.000 3.188 53 V HA 0.878 4.998 4.120 0.000 0.000 0.305 53 V C -1.798 174.346 176.094 0.084 0.000 1.232 53 V CA 0.316 62.739 62.300 0.204 0.000 1.043 53 V CB 2.332 34.219 31.823 0.106 0.000 1.068 53 V HN 0.449 nan 8.190 nan 0.000 0.439 54 S N 2.113 117.840 115.700 0.046 0.000 2.656 54 S HA 0.854 5.324 4.470 0.000 0.000 0.265 54 S C -0.864 173.665 174.600 -0.118 0.000 1.132 54 S CA -0.049 58.106 58.200 -0.076 0.000 0.819 54 S CB 1.288 64.397 63.200 -0.151 0.000 1.119 54 S HN 2.349 nan 8.310 nan 0.000 0.476 55 S N -0.869 114.698 115.700 -0.221 0.000 2.625 55 S HA 0.616 5.086 4.470 0.000 0.000 0.271 55 S C -0.305 174.061 174.600 -0.390 0.000 1.161 55 S CA -0.721 57.293 58.200 -0.311 0.000 0.820 55 S CB 0.724 63.769 63.200 -0.259 0.000 1.137 55 S HN 0.865 nan 8.310 nan 0.000 0.470 56 H N -0.725 118.169 119.070 -0.294 0.000 2.448 56 H HA 0.375 4.931 4.556 0.000 0.000 0.292 56 H C -0.667 174.267 175.328 -0.657 0.000 1.035 56 H CA 1.394 57.166 56.048 -0.460 0.000 1.349 56 H CB 0.070 29.541 29.762 -0.485 0.000 1.425 56 H HN 0.508 nan 8.280 nan 0.000 0.539 57 Y N -0.586 119.759 120.300 0.075 0.000 2.553 57 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 57 Y C -1.195 174.748 175.900 0.072 0.000 1.019 57 Y CA -1.406 56.753 58.100 0.098 0.000 1.032 57 Y CB 2.080 40.605 38.460 0.109 0.000 1.284 57 Y HN -0.151 nan 8.280 nan 0.000 0.466 58 L N 2.998 124.410 121.223 0.315 0.000 2.415 58 L HA 0.701 5.042 4.340 0.000 0.000 0.268 58 L C -1.715 175.349 176.870 0.323 0.000 0.984 58 L CA -0.671 54.278 54.840 0.181 0.000 0.853 58 L CB 1.215 43.256 42.059 -0.030 0.000 1.215 58 L HN 0.405 nan 8.230 nan 0.000 0.419 59 V N 7.331 127.410 119.914 0.275 0.000 2.407 59 V HA 0.545 4.665 4.120 0.000 0.000 0.278 59 V C -1.923 174.356 176.094 0.307 0.000 1.037 59 V CA -1.328 61.156 62.300 0.307 0.000 0.900 59 V CB 1.172 33.128 31.823 0.222 0.000 0.983 59 V HN 0.656 nan 8.190 nan 0.000 0.459 60 P HA 0.194 nan 4.420 nan 0.000 0.274 60 P C 0.586 177.992 177.300 0.178 0.000 1.237 60 P CA -0.188 63.093 63.100 0.301 0.000 0.793 60 P CB 1.359 33.097 31.700 0.064 0.000 0.977 61 A N 2.372 125.270 122.820 0.130 0.000 1.892 61 A HA -0.079 4.241 4.320 0.000 0.000 0.218 61 A C 1.067 178.691 177.584 0.066 0.000 1.188 61 A CA 1.811 53.897 52.037 0.081 0.000 0.631 61 A CB -0.935 18.084 19.000 0.032 0.000 0.822 61 A HN 0.432 nan 8.150 nan 0.000 0.447 62 V N 1.244 121.185 119.914 0.044 0.000 2.380 62 V HA 0.268 4.388 4.120 0.000 0.000 0.272 62 V C -2.767 173.348 176.094 0.035 0.000 1.011 62 V CA -1.545 60.774 62.300 0.031 0.000 0.826 62 V CB 1.168 32.994 31.823 0.005 0.000 1.040 62 V HN 0.183 nan 8.190 nan 0.000 0.441 63 P HA 0.184 nan 4.420 nan 0.000 0.264 63 P C -2.615 174.749 177.300 0.106 0.000 1.193 63 P CA -0.838 62.335 63.100 0.122 0.000 0.763 63 P CB -0.051 31.741 31.700 0.154 0.000 0.810 64 P HA 0.119 nan 4.420 nan 0.000 0.271 64 P C -0.248 177.126 177.300 0.124 0.000 1.233 64 P CA 0.143 63.319 63.100 0.127 0.000 0.764 64 P CB 0.466 32.358 31.700 0.319 0.000 0.825 65 R N 3.271 123.721 120.500 -0.084 0.000 2.441 65 R HA 0.394 4.734 4.340 0.000 0.000 0.284 65 R C -0.590 175.520 176.300 -0.316 0.000 1.070 65 R CA -0.171 55.883 56.100 -0.075 0.000 1.047 65 R CB 0.291 30.542 30.300 -0.083 0.000 1.016 65 R HN 0.506 nan 8.270 nan 0.000 0.477 66 Y N 1.049 121.338 120.300 -0.019 0.000 2.361 66 Y HA 0.177 4.727 4.550 0.000 0.000 0.328 66 Y C 0.144 176.028 175.900 -0.026 0.000 1.044 66 Y CA -0.938 57.147 58.100 -0.026 0.000 1.085 66 Y CB 1.444 39.879 38.460 -0.041 0.000 1.194 66 Y HN 0.641 nan 8.280 nan 0.000 0.438 67 N N 2.246 120.996 118.700 0.084 0.000 2.735 67 N HA -0.202 4.538 4.740 0.000 0.000 0.248 67 N C 1.027 176.553 175.510 0.027 0.000 1.083 67 N CA 1.535 54.613 53.050 0.047 0.000 0.703 67 N CB -1.034 37.485 38.487 0.053 0.000 1.005 67 N HN 1.283 nan 8.380 nan 0.000 0.550 68 G N -1.120 107.687 108.800 0.012 0.000 2.162 68 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 68 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 68 G C -0.063 174.846 174.900 0.015 0.000 0.976 68 G CA 1.029 46.131 45.100 0.004 0.000 0.655 68 G HN 0.540 nan 8.290 nan 0.000 0.533 69 K N 1.014 121.437 120.400 0.039 0.000 2.324 69 K HA 0.495 4.815 4.320 0.000 0.000 0.253 69 K C -2.633 174.016 176.600 0.082 0.000 0.932 69 K CA -2.103 54.212 56.287 0.045 0.000 0.799 69 K CB 3.083 35.603 32.500 0.035 0.000 1.154 69 K HN 0.017 nan 8.250 nan 0.000 0.425 70 P HA 0.078 nan 4.420 nan 0.000 0.275 70 P C -1.068 176.302 177.300 0.118 0.000 1.228 70 P CA -0.322 62.841 63.100 0.106 0.000 0.786 70 P CB 0.842 32.590 31.700 0.081 0.000 0.927 71 R N 3.391 123.995 120.500 0.174 0.000 2.229 71 R HA 0.504 4.844 4.340 0.000 0.000 0.328 71 R C -0.566 175.843 176.300 0.181 0.000 1.009 71 R CA -0.586 55.538 56.100 0.041 0.000 0.864 71 R CB 0.110 30.328 30.300 -0.136 0.000 1.085 71 R HN 0.474 nan 8.270 nan 0.000 0.453 72 I N 4.235 124.873 120.570 0.114 0.000 2.441 72 I HA 0.305 4.475 4.170 0.000 0.000 0.295 72 I C 0.015 176.337 176.117 0.341 0.000 0.994 72 I CA -0.805 60.705 61.300 0.349 0.000 1.144 72 I CB 1.522 39.638 38.000 0.193 0.000 1.314 72 I HN 0.466 nan 8.210 nan 0.000 0.445 73 W N 4.997 126.439 121.300 0.237 0.000 2.316 73 W HA 0.313 4.973 4.660 0.000 0.000 0.321 73 W C 0.043 176.696 176.519 0.223 0.000 1.203 73 W CA -0.393 57.079 57.345 0.211 0.000 1.214 73 W CB 1.437 31.043 29.460 0.243 0.000 1.169 73 W HN 0.434 nan 8.180 nan 0.000 0.561 74 Q N 2.956 122.919 119.800 0.273 0.000 2.341 74 Q HA 0.271 4.611 4.340 0.000 0.000 0.268 74 Q C -0.112 175.896 176.000 0.013 0.000 1.013 74 Q CA -0.266 55.590 55.803 0.088 0.000 0.798 74 Q CB 1.187 29.965 28.738 0.067 0.000 1.253 74 Q HN 0.615 nan 8.270 nan 0.000 0.457 75 L N 2.620 123.803 121.223 -0.067 0.000 2.463 75 L HA 0.341 4.681 4.340 0.000 0.000 0.219 75 L C -0.164 176.619 176.870 -0.145 0.000 1.088 75 L CA 0.019 54.814 54.840 -0.074 0.000 0.849 75 L CB 0.837 42.845 42.059 -0.085 0.000 1.012 75 L HN 0.328 nan 8.230 nan 0.000 0.468 76 V N -0.493 119.293 119.914 -0.214 0.000 2.760 76 V HA 0.391 4.511 4.120 0.000 0.000 0.309 76 V C -2.502 173.541 176.094 -0.085 0.000 1.077 76 V CA -1.643 60.538 62.300 -0.198 0.000 0.910 76 V CB 2.083 33.671 31.823 -0.391 0.000 1.008 76 V HN -0.137 nan 8.190 nan 0.000 0.424 77 P HA 0.181 nan 4.420 nan 0.000 0.268 77 P C 0.702 178.063 177.300 0.102 0.000 1.205 77 P CA -0.009 63.103 63.100 0.020 0.000 0.771 77 P CB 0.606 32.314 31.700 0.012 0.000 0.858 78 E N 1.687 121.936 120.200 0.082 0.000 2.265 78 E HA -0.222 4.128 4.350 0.000 0.000 0.196 78 E C 1.269 177.887 176.600 0.030 0.000 0.996 78 E CA 1.056 57.478 56.400 0.037 0.000 0.832 78 E CB -0.071 29.708 29.700 0.133 0.000 0.756 78 E HN 0.613 nan 8.360 nan 0.000 0.491 79 Q N 0.465 120.305 119.800 0.068 0.000 2.311 79 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 79 Q C 0.389 176.419 176.000 0.050 0.000 0.954 79 Q CA 0.592 56.427 55.803 0.053 0.000 0.885 79 Q CB 0.230 29.003 28.738 0.058 0.000 0.963 79 Q HN 0.322 nan 8.270 nan 0.000 0.471 80 E N 0.973 121.216 120.200 0.072 0.000 2.227 80 E HA 0.340 4.690 4.350 0.000 0.000 0.268 80 E C -0.810 175.886 176.600 0.160 0.000 0.990 80 E CA -0.718 55.721 56.400 0.065 0.000 0.856 80 E CB 1.282 30.985 29.700 0.004 0.000 1.159 80 E HN -0.024 nan 8.360 nan 0.000 0.401 81 L N -0.941 120.348 121.223 0.111 0.000 2.360 81 L HA 0.791 5.131 4.340 0.000 0.000 0.271 81 L C -0.407 176.476 176.870 0.023 0.000 1.057 81 L CA -0.529 54.421 54.840 0.184 0.000 0.803 81 L CB 1.152 43.312 42.059 0.168 0.000 1.207 81 L HN 0.475 nan 8.230 nan 0.000 0.445 82 A N 1.248 124.078 122.820 0.018 0.000 2.354 82 A HA 0.714 5.034 4.320 0.000 0.000 0.321 82 A C -1.371 176.365 177.584 0.253 0.000 1.125 82 A CA -0.517 51.433 52.037 -0.144 0.000 0.799 82 A CB 0.807 19.467 19.000 -0.567 0.000 1.293 82 A HN 0.728 nan 8.150 nan 0.000 0.452 83 W N 2.200 123.489 121.300 -0.017 0.000 2.226 83 W HA 0.405 5.065 4.660 0.000 0.000 0.379 83 W C 0.687 177.204 176.519 -0.004 0.000 0.923 83 W CA 0.003 57.339 57.345 -0.016 0.000 1.524 83 W CB -0.452 28.989 29.460 -0.031 0.000 1.552 83 W HN 1.068 nan 8.180 nan 0.000 0.337 84 H N -0.884 118.232 119.070 0.076 0.000 3.400 84 H HA 0.459 5.015 4.556 0.000 0.000 0.251 84 H C 1.521 176.792 175.328 -0.095 0.000 1.040 84 H CA 0.629 56.621 56.048 -0.093 0.000 1.175 84 H CB 0.113 29.720 29.762 -0.259 0.000 1.487 84 H HN 0.073 nan 8.280 nan 0.000 0.505 85 A N 1.399 123.856 122.820 -0.606 0.000 1.956 85 A HA 0.547 4.867 4.320 0.000 0.000 0.212 85 A C 1.840 179.417 177.584 -0.010 0.000 1.188 85 A CA 0.792 52.587 52.037 -0.403 0.000 0.675 85 A CB -0.852 17.880 19.000 -0.446 0.000 0.845 85 A HN 0.857 nan 8.150 nan 0.000 0.455 86 G N -0.199 108.559 108.800 -0.070 0.000 2.575 86 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 86 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 86 G C -0.038 174.847 174.900 -0.026 0.000 1.264 86 G CA -0.115 44.960 45.100 -0.042 0.000 0.935 86 G HN 0.530 nan 8.290 nan 0.000 0.568 87 I N 2.191 122.753 120.570 -0.013 0.000 2.662 87 I HA 0.369 4.539 4.170 0.000 0.000 0.285 87 I C 1.156 177.292 176.117 0.033 0.000 1.161 87 I CA 1.215 62.512 61.300 -0.004 0.000 1.415 87 I CB -0.503 37.494 38.000 -0.006 0.000 1.385 87 I HN 1.082 nan 8.210 nan 0.000 0.552 88 S N 4.621 120.341 115.700 0.034 0.000 2.625 88 S HA 0.956 5.426 4.470 0.000 0.000 0.271 88 S C -0.925 173.717 174.600 0.070 0.000 1.161 88 S CA -0.756 57.483 58.200 0.063 0.000 0.820 88 S CB 2.567 65.806 63.200 0.065 0.000 1.137 88 S HN 0.917 nan 8.310 nan 0.000 0.470 89 A N 0.664 123.550 122.820 0.111 0.000 2.555 89 A HA 0.723 5.043 4.320 0.000 0.000 0.297 89 A C -1.904 175.822 177.584 0.238 0.000 1.060 89 A CA -0.462 51.648 52.037 0.122 0.000 0.710 89 A CB 1.073 20.120 19.000 0.079 0.000 1.282 89 A HN 1.300 nan 8.150 nan 0.000 0.399 90 W N 3.804 125.062 121.300 -0.070 0.000 3.615 90 W HA 0.356 5.016 4.660 0.000 0.000 0.319 90 W C -0.312 176.135 176.519 -0.120 0.000 1.172 90 W CA -0.574 56.700 57.345 -0.118 0.000 1.240 90 W CB 0.975 30.362 29.460 -0.120 0.000 1.313 90 W HN 0.982 nan 8.180 nan 0.000 0.487 91 R N 3.167 123.117 120.500 -0.916 0.000 3.502 91 R HA -0.221 4.119 4.340 0.000 0.000 0.266 91 R C 0.799 176.898 176.300 -0.335 0.000 1.077 91 R CA 1.691 57.352 56.100 -0.731 0.000 0.718 91 R CB -2.065 27.770 30.300 -0.775 0.000 1.120 91 R HN 1.379 nan 8.270 nan 0.000 0.457 92 G N -2.456 106.211 108.800 -0.221 0.000 2.176 92 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 92 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 92 G C 0.167 175.028 174.900 -0.065 0.000 0.986 92 G CA 0.362 45.388 45.100 -0.124 0.000 0.643 92 G HN 0.967 nan 8.290 nan 0.000 0.522 93 A N -0.137 122.660 122.820 -0.039 0.000 2.320 93 A HA 0.982 5.302 4.320 0.000 0.000 0.334 93 A C 0.445 178.049 177.584 0.033 0.000 1.147 93 A CA 0.762 52.802 52.037 0.006 0.000 0.820 93 A CB 1.359 20.378 19.000 0.031 0.000 1.218 93 A HN 1.624 nan 8.150 nan 0.000 0.482 94 T N -1.772 112.798 114.554 0.028 0.000 2.807 94 T HA 0.656 5.006 4.350 0.000 0.000 0.277 94 T C -0.139 174.578 174.700 0.028 0.000 1.006 94 T CA -0.859 61.259 62.100 0.031 0.000 1.006 94 T CB 0.664 69.541 68.868 0.016 0.000 1.274 94 T HN 0.817 nan 8.240 nan 0.000 0.569 95 R N 0.426 120.936 120.500 0.017 0.000 3.127 95 R HA -0.111 4.229 4.340 0.000 0.000 0.247 95 R C 0.700 177.011 176.300 0.019 0.000 0.896 95 R CA -0.060 56.045 56.100 0.008 0.000 0.624 95 R CB -1.532 28.776 30.300 0.012 0.000 1.154 95 R HN 0.472 nan 8.270 nan 0.000 0.474 96 L N 0.400 121.630 121.223 0.012 0.000 2.353 96 L HA -0.135 4.205 4.340 0.000 0.000 0.220 96 L C 1.873 178.751 176.870 0.014 0.000 1.133 96 L CA 1.493 56.346 54.840 0.021 0.000 0.798 96 L CB -0.626 41.443 42.059 0.016 0.000 0.922 96 L HN 0.401 nan 8.230 nan 0.000 0.445 97 N N 0.488 119.175 118.700 -0.021 0.000 2.205 97 N HA -0.179 4.561 4.740 0.000 0.000 0.186 97 N C 1.337 176.928 175.510 0.136 0.000 1.015 97 N CA 1.180 54.259 53.050 0.049 0.000 0.862 97 N CB -0.067 38.469 38.487 0.081 0.000 0.986 97 N HN 0.355 nan 8.380 nan 0.000 0.429 98 D N -0.743 119.711 120.400 0.090 0.000 2.117 98 D HA -0.082 4.558 4.640 0.000 0.000 0.197 98 D C 1.474 177.812 176.300 0.062 0.000 0.987 98 D CA 1.508 55.556 54.000 0.081 0.000 0.829 98 D CB -0.446 40.389 40.800 0.058 0.000 0.961 98 D HN 0.429 nan 8.370 nan 0.000 0.460 99 T N -2.485 112.101 114.554 0.055 0.000 3.174 99 T HA 0.277 4.627 4.350 0.000 0.000 0.269 99 T C 0.559 175.272 174.700 0.021 0.000 1.017 99 T CA -0.410 61.706 62.100 0.026 0.000 0.899 99 T CB 0.063 68.950 68.868 0.033 0.000 1.077 99 T HN 0.083 nan 8.240 nan 0.000 0.552 100 S N 0.409 116.153 115.700 0.073 0.000 2.709 100 S HA 0.818 5.288 4.470 0.000 0.000 0.302 100 S C -0.992 173.649 174.600 0.069 0.000 1.127 100 S CA -1.022 57.233 58.200 0.091 0.000 0.905 100 S CB 1.510 64.819 63.200 0.182 0.000 1.151 100 S HN 0.296 nan 8.310 nan 0.000 0.510 101 I N 0.839 121.398 120.570 -0.017 0.000 2.465 101 I HA 0.553 4.723 4.170 0.000 0.000 0.291 101 I C 0.277 176.331 176.117 -0.104 0.000 1.014 101 I CA -0.691 60.455 61.300 -0.256 0.000 1.093 101 I CB 2.049 39.892 38.000 -0.261 0.000 1.267 101 I HN 0.932 nan 8.210 nan 0.000 0.431 102 G N 7.218 115.857 108.800 -0.268 0.000 2.368 102 G HA2 0.681 4.641 3.960 0.000 0.000 0.320 102 G HA3 0.681 4.641 3.960 0.000 0.000 0.320 102 G C -0.706 174.172 174.900 -0.037 0.000 1.158 102 G CA -0.352 44.457 45.100 -0.486 0.000 0.912 102 G HN 0.485 nan 8.290 nan 0.000 0.456 103 I N 2.515 123.176 120.570 0.151 0.000 2.359 103 I HA 0.202 4.372 4.170 0.000 0.000 0.284 103 I C -0.302 175.933 176.117 0.197 0.000 1.018 103 I CA -0.656 60.766 61.300 0.203 0.000 1.173 103 I CB 1.567 39.671 38.000 0.172 0.000 1.326 103 I HN 0.283 nan 8.210 nan 0.000 0.462 104 E N 7.151 127.415 120.200 0.106 0.000 2.289 104 E HA 0.417 4.767 4.350 0.000 0.000 0.278 104 E C -0.699 175.992 176.600 0.152 0.000 1.032 104 E CA -0.376 56.081 56.400 0.095 0.000 0.854 104 E CB 2.050 31.740 29.700 -0.017 0.000 1.046 104 E HN 0.484 nan 8.360 nan 0.000 0.409 105 L N 2.327 123.678 121.223 0.213 0.000 2.313 105 L HA 0.276 4.616 4.340 0.000 0.000 0.283 105 L C 0.704 177.716 176.870 0.237 0.000 1.013 105 L CA -0.611 54.386 54.840 0.261 0.000 0.816 105 L CB 1.453 43.746 42.059 0.389 0.000 1.236 105 L HN 0.376 nan 8.230 nan 0.000 0.419 106 E N 5.118 125.421 120.200 0.171 0.000 2.328 106 E HA 0.045 4.395 4.350 0.000 0.000 0.265 106 E C -0.940 175.694 176.600 0.057 0.000 1.057 106 E CA 0.290 56.749 56.400 0.097 0.000 0.916 106 E CB 0.507 30.279 29.700 0.119 0.000 0.993 106 E HN 0.571 nan 8.360 nan 0.000 0.446 107 N N 3.855 122.543 118.700 -0.019 0.000 2.647 107 N HA 0.013 4.753 4.740 0.000 0.000 0.259 107 N C 0.035 175.382 175.510 -0.272 0.000 1.098 107 N CA -0.454 52.475 53.050 -0.201 0.000 0.984 107 N CB 1.216 39.497 38.487 -0.344 0.000 1.683 107 N HN 0.328 nan 8.380 nan 0.000 0.501 108 R N 2.584 122.895 120.500 -0.314 0.000 2.152 108 R HA 0.109 4.450 4.340 0.000 0.000 0.232 108 R C 1.244 177.225 176.300 -0.532 0.000 1.117 108 R CA 2.288 58.191 56.100 -0.329 0.000 0.981 108 R CB -0.938 29.214 30.300 -0.246 0.000 0.870 108 R HN 0.914 nan 8.270 nan 0.000 0.451 109 G N -1.208 107.141 108.800 -0.751 0.000 2.498 109 G HA2 -0.291 3.670 3.960 0.000 0.000 0.251 109 G HA3 -0.291 3.670 3.960 0.000 0.000 0.251 109 G C -0.507 174.094 174.900 -0.497 0.000 1.170 109 G CA 0.022 44.448 45.100 -1.123 0.000 0.944 109 G HN 0.422 nan 8.290 nan 0.000 0.567 110 W N 0.620 121.596 121.300 -0.540 0.000 2.639 110 W HA 0.839 5.499 4.660 0.000 0.000 0.347 110 W C -0.522 175.787 176.519 -0.349 0.000 1.067 110 W CA -0.881 56.037 57.345 -0.711 0.000 1.218 110 W CB 1.132 29.717 29.460 -1.457 0.000 1.393 110 W HN 0.700 nan 8.180 nan 0.000 0.557 111 Q N 1.950 121.844 119.800 0.158 0.000 2.271 111 Q HA 0.184 4.524 4.340 0.000 0.000 0.268 111 Q C -0.953 175.220 176.000 0.287 0.000 1.021 111 Q CA -0.862 55.044 55.803 0.172 0.000 0.802 111 Q CB 3.419 32.161 28.738 0.006 0.000 1.282 111 Q HN 0.424 nan 8.270 nan 0.000 0.431 112 K N 1.570 122.161 120.400 0.317 0.000 2.167 112 K HA 0.135 4.456 4.320 0.000 0.000 0.275 112 K C -0.189 176.500 176.600 0.148 0.000 1.103 112 K CA 0.028 56.422 56.287 0.179 0.000 0.963 112 K CB 0.484 33.069 32.500 0.143 0.000 1.243 112 K HN 0.241 nan 8.250 nan 0.000 0.407 113 S N 2.393 118.216 115.700 0.205 0.000 2.423 113 S HA 0.430 4.900 4.470 0.000 0.000 0.317 113 S C 0.240 174.962 174.600 0.203 0.000 1.065 113 S CA 0.062 58.388 58.200 0.209 0.000 1.111 113 S CB 0.381 63.739 63.200 0.264 0.000 0.968 113 S HN 0.701 nan 8.310 nan 0.000 0.474 114 A N 3.383 126.273 122.820 0.117 0.000 2.914 114 A HA 0.039 4.359 4.320 0.000 0.000 0.280 114 A C 1.673 179.289 177.584 0.053 0.000 1.447 114 A CA 0.938 53.028 52.037 0.087 0.000 0.759 114 A CB -2.228 16.841 19.000 0.115 0.000 1.034 114 A HN 2.519 nan 8.150 nan 0.000 0.529 115 G N -2.937 105.882 108.800 0.032 0.000 2.507 115 G HA2 -0.179 3.781 3.960 0.000 0.000 0.240 115 G HA3 -0.179 3.781 3.960 0.000 0.000 0.240 115 G C 0.719 175.582 174.900 -0.063 0.000 1.119 115 G CA 0.461 45.555 45.100 -0.010 0.000 0.664 115 G HN 1.954 nan 8.290 nan 0.000 0.516 116 V N 2.971 122.827 119.914 -0.097 0.000 2.377 116 V HA 0.238 4.358 4.120 0.000 0.000 0.254 116 V C 1.141 177.015 176.094 -0.366 0.000 1.060 116 V CA 0.577 62.693 62.300 -0.307 0.000 1.068 116 V CB 0.930 32.438 31.823 -0.525 0.000 1.113 116 V HN 0.499 nan 8.190 nan 0.000 0.484 117 K N 5.455 125.701 120.400 -0.257 0.000 2.250 117 K HA 0.024 4.344 4.320 0.000 0.000 0.277 117 K C -0.858 175.648 176.600 -0.157 0.000 1.091 117 K CA -0.039 56.140 56.287 -0.181 0.000 1.046 117 K CB -0.126 32.173 32.500 -0.336 0.000 0.982 117 K HN 0.558 nan 8.250 nan 0.000 0.429 118 Y N 3.454 123.783 120.300 0.048 0.000 2.310 118 Y HA 0.257 4.807 4.550 0.000 0.000 0.326 118 Y C 0.079 175.990 175.900 0.019 0.000 1.151 118 Y CA -0.450 57.708 58.100 0.096 0.000 1.195 118 Y CB 0.750 39.260 38.460 0.084 0.000 1.210 118 Y HN 0.360 nan 8.280 nan 0.000 0.483 119 F N 0.958 121.126 119.950 0.363 0.000 2.440 119 F HA 0.676 5.203 4.527 0.000 0.000 0.328 119 F C 0.168 176.042 175.800 0.124 0.000 1.070 119 F CA -0.959 57.190 58.000 0.249 0.000 1.011 119 F CB 1.166 40.324 39.000 0.264 0.000 1.226 119 F HN 0.471 nan 8.300 nan 0.000 0.491 120 A N 3.778 126.696 122.820 0.163 0.000 2.274 120 A HA 0.582 4.902 4.320 0.000 0.000 0.309 120 A C -2.466 175.069 177.584 -0.082 0.000 1.226 120 A CA -1.678 50.346 52.037 -0.022 0.000 0.853 120 A CB -0.208 18.690 19.000 -0.170 0.000 1.146 120 A HN 0.393 nan 8.150 nan 0.000 0.518 121 P HA 0.140 nan 4.420 nan 0.000 0.270 121 P C -0.895 176.337 177.300 -0.115 0.000 1.223 121 P CA 0.189 63.307 63.100 0.030 0.000 0.785 121 P CB 0.324 32.056 31.700 0.054 0.000 0.923 122 F N 0.216 120.177 119.950 0.017 0.000 2.410 122 F HA 0.168 4.695 4.527 0.000 0.000 0.349 122 F C 1.417 177.203 175.800 -0.022 0.000 1.117 122 F CA -0.386 57.619 58.000 0.008 0.000 1.104 122 F CB 0.422 39.414 39.000 -0.013 0.000 1.122 122 F HN 0.155 nan 8.300 nan 0.000 0.483 123 E N 5.064 125.324 120.200 0.100 0.000 2.480 123 E HA -0.030 4.320 4.350 0.000 0.000 0.258 123 E C -1.604 175.033 176.600 0.061 0.000 0.984 123 E CA -1.025 55.410 56.400 0.057 0.000 0.930 123 E CB 0.664 30.386 29.700 0.037 0.000 0.936 123 E HN 0.370 nan 8.360 nan 0.000 0.466 124 P HA -0.199 nan 4.420 nan 0.000 0.217 124 P C 0.997 178.297 177.300 -0.000 0.000 1.148 124 P CA 1.785 64.882 63.100 -0.005 0.000 0.828 124 P CB 0.283 31.974 31.700 -0.015 0.000 0.783 125 A N -0.320 122.509 122.820 0.015 0.000 1.877 125 A HA -0.285 4.035 4.320 0.000 0.000 0.216 125 A C 2.404 180.010 177.584 0.038 0.000 1.186 125 A CA 1.839 53.888 52.037 0.019 0.000 0.620 125 A CB -1.461 17.552 19.000 0.022 0.000 0.822 125 A HN 0.186 nan 8.150 nan 0.000 0.443 126 Q N -0.604 119.234 119.800 0.065 0.000 2.061 126 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 126 Q C 1.925 177.967 176.000 0.069 0.000 0.984 126 Q CA 1.856 57.719 55.803 0.100 0.000 0.846 126 Q CB -0.217 28.619 28.738 0.162 0.000 0.902 126 Q HN 0.562 nan 8.270 nan 0.000 0.421 127 I N 1.044 121.631 120.570 0.028 0.000 2.208 127 I HA -0.269 3.901 4.170 0.000 0.000 0.245 127 I C 2.352 178.436 176.117 -0.055 0.000 1.097 127 I CA 1.357 62.621 61.300 -0.060 0.000 1.363 127 I CB -1.454 36.454 38.000 -0.153 0.000 1.051 127 I HN 0.362 nan 8.210 nan 0.000 0.413 128 Q N 0.424 120.204 119.800 -0.034 0.000 2.226 128 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 128 Q C 2.355 178.346 176.000 -0.014 0.000 0.975 128 Q CA 1.640 57.425 55.803 -0.030 0.000 0.866 128 Q CB -0.368 28.358 28.738 -0.021 0.000 0.915 128 Q HN 0.572 nan 8.270 nan 0.000 0.440 129 A N 0.233 123.058 122.820 0.008 0.000 1.970 129 A HA -0.072 4.248 4.320 0.000 0.000 0.216 129 A C 2.075 179.660 177.584 0.002 0.000 1.170 129 A CA 0.702 52.750 52.037 0.019 0.000 0.645 129 A CB -0.396 18.638 19.000 0.057 0.000 0.816 129 A HN 0.314 nan 8.150 nan 0.000 0.447 130 L N 0.310 121.536 121.223 0.004 0.000 2.017 130 L HA -0.100 4.240 4.340 0.000 0.000 0.208 130 L C 2.178 179.026 176.870 -0.035 0.000 1.073 130 L CA 1.727 56.562 54.840 -0.009 0.000 0.745 130 L CB -0.534 41.535 42.059 0.015 0.000 0.894 130 L HN 0.426 nan 8.230 nan 0.000 0.432 131 I N -0.079 120.466 120.570 -0.042 0.000 2.113 131 I HA -0.340 3.830 4.170 0.000 0.000 0.242 131 I C -0.279 175.815 176.117 -0.038 0.000 1.057 131 I CA 2.040 63.314 61.300 -0.043 0.000 1.314 131 I CB -1.711 36.259 38.000 -0.051 0.000 1.022 131 I HN 0.295 nan 8.210 nan 0.000 0.408 132 P HA -0.179 nan 4.420 nan 0.000 0.215 132 P C 2.018 179.281 177.300 -0.062 0.000 1.157 132 P CA 1.375 64.449 63.100 -0.043 0.000 0.863 132 P CB 0.023 31.700 31.700 -0.038 0.000 0.787 133 L N -0.637 120.533 121.223 -0.087 0.000 1.970 133 L HA -0.222 4.118 4.340 0.000 0.000 0.212 133 L C 2.237 179.037 176.870 -0.117 0.000 1.071 133 L CA 2.171 56.919 54.840 -0.152 0.000 0.751 133 L CB -1.059 40.860 42.059 -0.233 0.000 0.889 133 L HN -0.036 nan 8.230 nan 0.000 0.432 134 A N -0.200 122.576 122.820 -0.073 0.000 1.948 134 A HA -0.278 4.042 4.320 0.000 0.000 0.220 134 A C 2.208 179.789 177.584 -0.005 0.000 1.177 134 A CA 2.078 54.101 52.037 -0.022 0.000 0.636 134 A CB -0.427 18.576 19.000 0.006 0.000 0.815 134 A HN 0.465 nan 8.150 nan 0.000 0.449 135 K N -0.565 119.824 120.400 -0.019 0.000 2.155 135 K HA -0.099 4.221 4.320 0.000 0.000 0.203 135 K C 1.365 177.943 176.600 -0.037 0.000 1.052 135 K CA 1.259 57.536 56.287 -0.017 0.000 0.948 135 K CB -0.140 32.348 32.500 -0.019 0.000 0.728 135 K HN 0.445 nan 8.250 nan 0.000 0.448 136 D N 1.014 121.383 120.400 -0.051 0.000 2.097 136 D HA -0.105 4.535 4.640 0.000 0.000 0.197 136 D C 1.939 178.194 176.300 -0.074 0.000 0.984 136 D CA 1.026 54.985 54.000 -0.068 0.000 0.826 136 D CB -0.163 40.597 40.800 -0.067 0.000 0.973 136 D HN 0.160 nan 8.370 nan 0.000 0.460 137 I N 1.002 121.558 120.570 -0.023 0.000 2.142 137 I HA -0.242 3.929 4.170 0.000 0.000 0.240 137 I C 2.520 178.685 176.117 0.079 0.000 1.078 137 I CA 0.885 62.224 61.300 0.065 0.000 1.343 137 I CB -0.302 37.776 38.000 0.130 0.000 1.046 137 I HN -0.070 nan 8.210 nan 0.000 0.405 138 I N 1.031 121.636 120.570 0.059 0.000 2.163 138 I HA -0.322 3.848 4.170 0.000 0.000 0.243 138 I C 2.811 178.911 176.117 -0.030 0.000 1.085 138 I CA 1.604 62.943 61.300 0.064 0.000 1.347 138 I CB -0.553 37.483 38.000 0.060 0.000 1.044 138 I HN 0.221 nan 8.210 nan 0.000 0.408 139 A N 0.537 123.293 122.820 -0.106 0.000 1.930 139 A HA -0.212 4.108 4.320 0.000 0.000 0.217 139 A C 2.394 179.775 177.584 -0.339 0.000 1.175 139 A CA 1.490 53.386 52.037 -0.235 0.000 0.627 139 A CB -0.604 18.297 19.000 -0.167 0.000 0.815 139 A HN 0.362 nan 8.150 nan 0.000 0.443 140 R N -2.215 118.096 120.500 -0.313 0.000 2.237 140 R HA -0.113 4.227 4.340 0.000 0.000 0.219 140 R C 0.111 176.018 176.300 -0.656 0.000 1.080 140 R CA 1.375 57.166 56.100 -0.515 0.000 0.995 140 R CB -0.127 29.770 30.300 -0.673 0.000 0.875 140 R HN 0.608 nan 8.270 nan 0.000 0.462 141 Y N -2.093 118.240 120.300 0.056 0.000 2.767 141 Y HA 0.234 4.784 4.550 0.000 0.000 0.254 141 Y C -0.651 175.397 175.900 0.248 0.000 1.133 141 Y CA -0.741 57.458 58.100 0.165 0.000 1.225 141 Y CB 0.067 38.593 38.460 0.110 0.000 1.312 141 Y HN 0.103 nan 8.280 nan 0.000 0.560 142 H N -0.318 118.845 119.070 0.156 0.000 2.655 142 H HA -0.188 4.368 4.556 0.000 0.000 0.313 142 H C 0.050 175.469 175.328 0.152 0.000 1.141 142 H CA 0.552 56.681 56.048 0.136 0.000 1.138 142 H CB -1.847 27.992 29.762 0.129 0.000 1.446 142 H HN 0.335 nan 8.280 nan 0.000 0.415 143 I N 0.781 121.485 120.570 0.224 0.000 2.710 143 I HA -0.083 4.087 4.170 0.000 0.000 0.286 143 I C 1.011 177.231 176.117 0.173 0.000 1.181 143 I CA 0.592 62.008 61.300 0.193 0.000 1.430 143 I CB 0.403 38.509 38.000 0.177 0.000 1.367 143 I HN 0.208 nan 8.210 nan 0.000 0.577 144 K N 8.177 128.677 120.400 0.167 0.000 2.154 144 K HA 0.206 4.527 4.320 0.000 0.000 0.264 144 K C -1.426 175.278 176.600 0.173 0.000 1.008 144 K CA -1.372 55.020 56.287 0.176 0.000 0.937 144 K CB 0.534 33.133 32.500 0.165 0.000 1.002 144 K HN 0.361 nan 8.250 nan 0.000 0.469 145 P HA -0.283 nan 4.420 nan 0.000 0.216 145 P C 0.874 178.216 177.300 0.070 0.000 1.153 145 P CA 1.630 64.831 63.100 0.169 0.000 0.858 145 P CB 0.142 32.003 31.700 0.269 0.000 0.789 146 E N -0.440 119.748 120.200 -0.021 0.000 2.409 146 E HA -0.138 4.212 4.350 0.000 0.000 0.198 146 E C 0.956 177.657 176.600 0.169 0.000 1.024 146 E CA 0.805 57.197 56.400 -0.013 0.000 0.861 146 E CB -0.973 28.653 29.700 -0.124 0.000 0.788 146 E HN 0.244 nan 8.360 nan 0.000 0.521 147 N N 0.892 119.690 118.700 0.164 0.000 2.322 147 N HA 0.074 4.814 4.740 0.000 0.000 0.194 147 N C -0.555 174.993 175.510 0.064 0.000 1.126 147 N CA 0.076 53.234 53.050 0.181 0.000 0.845 147 N CB 1.131 39.727 38.487 0.182 0.000 0.976 147 N HN -0.012 nan 8.380 nan 0.000 0.475 148 V N 2.368 122.334 119.914 0.087 0.000 2.318 148 V HA 0.267 4.387 4.120 0.000 0.000 0.271 148 V C 0.438 176.562 176.094 0.051 0.000 1.030 148 V CA -0.622 61.748 62.300 0.116 0.000 0.844 148 V CB 0.907 32.863 31.823 0.222 0.000 1.015 148 V HN -0.051 nan 8.190 nan 0.000 0.460 149 V N 2.531 122.390 119.914 -0.091 0.000 3.158 149 V HA 1.036 5.156 4.120 0.000 0.000 0.315 149 V C 0.153 176.177 176.094 -0.116 0.000 1.148 149 V CA -0.998 61.133 62.300 -0.282 0.000 1.042 149 V CB 1.968 33.336 31.823 -0.757 0.000 1.101 149 V HN 0.794 nan 8.190 nan 0.000 0.448 150 A N -0.734 121.966 122.820 -0.199 0.000 2.303 150 A HA 0.504 4.824 4.320 0.000 0.000 0.317 150 A C 0.829 178.331 177.584 -0.137 0.000 1.149 150 A CA -0.020 51.974 52.037 -0.071 0.000 0.822 150 A CB -0.018 18.967 19.000 -0.025 0.000 1.131 150 A HN 1.188 nan 8.150 nan 0.000 0.493 151 H N 1.863 120.742 119.070 -0.318 0.000 2.422 151 H HA -0.166 4.390 4.556 0.000 0.000 0.298 151 H C 2.000 177.248 175.328 -0.133 0.000 1.098 151 H CA 1.396 57.272 56.048 -0.286 0.000 1.315 151 H CB 0.252 29.821 29.762 -0.322 0.000 1.382 151 H HN 0.761 nan 8.280 nan 0.000 0.523 152 A N 0.665 123.460 122.820 -0.040 0.000 1.972 152 A HA -0.172 4.148 4.320 0.000 0.000 0.219 152 A C 1.889 179.524 177.584 0.085 0.000 1.169 152 A CA 1.701 53.732 52.037 -0.009 0.000 0.635 152 A CB -0.202 18.818 19.000 0.032 0.000 0.810 152 A HN 0.496 nan 8.150 nan 0.000 0.446 153 D N 0.126 120.549 120.400 0.037 0.000 2.178 153 D HA -0.111 4.529 4.640 0.000 0.000 0.202 153 D C 1.758 178.025 176.300 -0.055 0.000 0.974 153 D CA 1.597 55.597 54.000 0.000 0.000 0.841 153 D CB -0.276 40.280 40.800 -0.407 0.000 0.953 153 D HN 0.772 nan 8.370 nan 0.000 0.478 154 I N -3.199 117.333 120.570 -0.063 0.000 3.956 154 I HA 0.406 4.577 4.170 0.000 0.000 0.333 154 I C 0.524 176.706 176.117 0.109 0.000 1.302 154 I CA -0.069 61.264 61.300 0.055 0.000 1.122 154 I CB 0.481 38.478 38.000 -0.006 0.000 1.013 154 I HN -0.173 nan 8.210 nan 0.000 0.405 155 A N 1.553 124.420 122.820 0.078 0.000 3.474 155 A HA 0.513 4.833 4.320 0.000 0.000 0.251 155 A C -2.089 175.513 177.584 0.030 0.000 1.062 155 A CA -0.633 51.426 52.037 0.036 0.000 0.945 155 A CB -0.197 18.777 19.000 -0.045 0.000 1.296 155 A HN 0.063 nan 8.150 nan 0.000 0.592 156 P HA -0.209 nan 4.420 nan 0.000 0.217 156 P C 1.263 178.615 177.300 0.085 0.000 1.148 156 P CA 1.334 64.517 63.100 0.137 0.000 0.828 156 P CB 0.290 32.120 31.700 0.216 0.000 0.783 157 Q N -1.208 118.632 119.800 0.066 0.000 2.472 157 Q HA 0.041 4.381 4.340 0.000 0.000 0.208 157 Q C 1.637 177.659 176.000 0.037 0.000 0.958 157 Q CA 0.908 56.741 55.803 0.050 0.000 0.932 157 Q CB 0.018 28.783 28.738 0.044 0.000 1.007 157 Q HN 0.435 nan 8.270 nan 0.000 0.508 158 R N -0.733 119.776 120.500 0.016 0.000 2.492 158 R HA 0.176 4.516 4.340 0.000 0.000 0.219 158 R C 0.078 176.372 176.300 -0.009 0.000 0.886 158 R CA 0.076 56.178 56.100 0.004 0.000 1.003 158 R CB 0.797 31.084 30.300 -0.021 0.000 1.345 158 R HN -0.096 nan 8.270 nan 0.000 0.631 159 K N 0.530 120.886 120.400 -0.072 0.000 2.385 159 K HA 0.297 4.617 4.320 0.000 0.000 0.248 159 K C -0.505 176.107 176.600 0.019 0.000 0.955 159 K CA -0.614 55.620 56.287 -0.089 0.000 0.816 159 K CB 1.870 34.108 32.500 -0.438 0.000 1.250 159 K HN -0.229 nan 8.250 nan 0.000 0.434 160 D N 0.052 120.522 120.400 0.118 0.000 2.473 160 D HA -0.048 4.592 4.640 0.000 0.000 0.230 160 D C -0.272 176.069 176.300 0.068 0.000 1.097 160 D CA 0.373 54.493 54.000 0.201 0.000 0.861 160 D CB 0.363 41.494 40.800 0.551 0.000 1.114 160 D HN 0.595 nan 8.370 nan 0.000 0.500 161 D N 1.770 122.045 120.400 -0.208 0.000 2.423 161 D HA -0.034 4.606 4.640 0.000 0.000 0.238 161 D C -1.676 174.461 176.300 -0.271 0.000 1.142 161 D CA -0.934 52.696 54.000 -0.617 0.000 0.884 161 D CB 1.496 41.465 40.800 -1.385 0.000 1.199 161 D HN 0.042 nan 8.370 nan 0.000 0.438 162 P HA 0.029 nan 4.420 nan 0.000 0.237 162 P C 0.844 178.351 177.300 0.346 0.000 1.178 162 P CA 0.888 63.933 63.100 -0.091 0.000 0.766 162 P CB 0.138 31.433 31.700 -0.674 0.000 0.876 163 G N 0.700 109.571 108.800 0.119 0.000 2.663 163 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 163 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 163 G C -2.424 172.354 174.900 -0.204 0.000 1.288 163 G CA -0.384 44.638 45.100 -0.130 0.000 0.836 163 G HN -0.114 nan 8.290 nan 0.000 0.584 164 P HA 0.041 nan 4.420 nan 0.000 0.222 164 P C 1.894 179.163 177.300 -0.052 0.000 1.147 164 P CA 0.687 63.564 63.100 -0.372 0.000 0.790 164 P CB 0.116 31.390 31.700 -0.709 0.000 0.780 165 L N -2.724 118.532 121.223 0.056 0.000 2.558 165 L HA 0.179 4.519 4.340 0.000 0.000 0.225 165 L C 0.725 177.701 176.870 0.177 0.000 1.128 165 L CA -0.064 54.898 54.840 0.205 0.000 0.868 165 L CB -1.233 41.023 42.059 0.328 0.000 1.006 165 L HN -0.065 nan 8.230 nan 0.000 0.454 166 F N 3.894 123.765 119.950 -0.132 0.000 2.504 166 F HA 0.246 4.773 4.527 0.000 0.000 0.369 166 F C -1.413 174.039 175.800 -0.581 0.000 1.082 166 F CA -2.189 55.395 58.000 -0.695 0.000 1.216 166 F CB 0.574 38.986 39.000 -0.980 0.000 1.108 166 F HN -0.018 nan 8.300 nan 0.000 0.554 167 P HA -0.036 nan 4.420 nan 0.000 0.249 167 P C -0.035 176.785 177.300 -0.800 0.000 1.737 167 P CA 0.299 62.909 63.100 -0.816 0.000 1.128 167 P CB -0.375 30.910 31.700 -0.693 0.000 1.942 168 W N 1.198 122.227 121.300 -0.451 0.000 2.418 168 W HA -0.048 4.612 4.660 0.000 0.000 0.292 168 W C 2.675 178.834 176.519 -0.599 0.000 1.213 168 W CA 0.573 57.714 57.345 -0.341 0.000 1.283 168 W CB -0.451 28.903 29.460 -0.176 0.000 1.119 168 W HN 0.279 nan 8.180 nan 0.000 0.542 169 Q N 0.681 120.010 119.800 -0.784 0.000 2.079 169 Q HA -0.288 4.052 4.340 0.000 0.000 0.200 169 Q C 2.330 177.989 176.000 -0.567 0.000 0.974 169 Q CA 1.838 56.921 55.803 -1.200 0.000 0.840 169 Q CB -0.321 27.751 28.738 -1.109 0.000 0.898 169 Q HN 0.397 nan 8.270 nan 0.000 0.430 170 Q N -0.147 119.408 119.800 -0.408 0.000 2.061 170 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 170 Q C 1.871 177.736 176.000 -0.225 0.000 0.984 170 Q CA 1.430 57.063 55.803 -0.282 0.000 0.846 170 Q CB -0.028 28.536 28.738 -0.290 0.000 0.902 170 Q HN 0.345 nan 8.270 nan 0.000 0.421 171 L N 0.606 121.684 121.223 -0.241 0.000 2.093 171 L HA -0.054 4.286 4.340 0.000 0.000 0.208 171 L C 2.456 179.310 176.870 -0.028 0.000 1.085 171 L CA 1.796 56.556 54.840 -0.132 0.000 0.755 171 L CB -1.175 40.806 42.059 -0.129 0.000 0.904 171 L HN 0.343 nan 8.230 nan 0.000 0.435 172 A N -0.819 121.989 122.820 -0.020 0.000 1.865 172 A HA -0.273 4.048 4.320 0.000 0.000 0.217 172 A C 2.094 179.711 177.584 0.056 0.000 1.191 172 A CA 1.611 53.701 52.037 0.088 0.000 0.623 172 A CB -0.628 18.441 19.000 0.115 0.000 0.826 172 A HN 0.558 nan 8.150 nan 0.000 0.444 173 Q N -0.597 119.185 119.800 -0.030 0.000 2.576 173 Q HA -0.117 4.223 4.340 0.000 0.000 0.218 173 Q C 0.923 176.926 176.000 0.005 0.000 0.983 173 Q CA 0.846 56.646 55.803 -0.005 0.000 0.920 173 Q CB -0.032 28.677 28.738 -0.047 0.000 0.973 173 Q HN 0.623 nan 8.270 nan 0.000 0.528 174 Q N -1.057 118.745 119.800 0.003 0.000 2.219 174 Q HA 0.157 4.497 4.340 0.000 0.000 0.209 174 Q C 0.721 176.742 176.000 0.034 0.000 0.854 174 Q CA 0.532 56.338 55.803 0.004 0.000 0.960 174 Q CB 1.488 30.212 28.738 -0.024 0.000 1.116 174 Q HN 0.472 nan 8.270 nan 0.000 0.500 175 G N 1.704 110.546 108.800 0.069 0.000 2.137 175 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 175 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 175 G C 0.045 175.012 174.900 0.112 0.000 1.002 175 G CA -0.036 45.123 45.100 0.097 0.000 0.702 175 G HN 0.325 nan 8.290 nan 0.000 0.515 176 I N 0.671 121.314 120.570 0.122 0.000 2.439 176 I HA 0.597 4.767 4.170 0.000 0.000 0.283 176 I C 0.735 176.993 176.117 0.235 0.000 1.023 176 I CA -0.070 61.319 61.300 0.148 0.000 1.100 176 I CB 1.431 39.491 38.000 0.099 0.000 1.238 176 I HN 0.955 nan 8.210 nan 0.000 0.445 177 G N 4.317 113.277 108.800 0.267 0.000 2.690 177 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 177 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 177 G C -0.692 174.403 174.900 0.326 0.000 1.277 177 G CA -0.424 44.880 45.100 0.339 0.000 0.799 177 G HN 0.956 nan 8.290 nan 0.000 0.613 178 A N 1.369 124.343 122.820 0.255 0.000 2.316 178 A HA 0.793 5.113 4.320 0.000 0.000 0.284 178 A C -0.149 177.761 177.584 0.543 0.000 1.115 178 A CA 0.002 52.072 52.037 0.056 0.000 0.812 178 A CB 0.942 19.534 19.000 -0.680 0.000 1.064 178 A HN 1.801 nan 8.150 nan 0.000 0.489 179 W N 3.148 124.664 121.300 0.361 0.000 3.624 179 W HA 0.371 5.031 4.660 0.000 0.000 0.312 179 W C -3.103 173.639 176.519 0.371 0.000 1.203 179 W CA -1.570 56.005 57.345 0.383 0.000 1.225 179 W CB 1.787 31.437 29.460 0.318 0.000 1.321 179 W HN 0.537 nan 8.180 nan 0.000 0.506 180 P HA 0.008 nan 4.420 nan 0.000 0.278 180 P C -0.847 176.520 177.300 0.112 0.000 1.270 180 P CA 0.633 63.718 63.100 -0.025 0.000 0.800 180 P CB 0.719 32.289 31.700 -0.217 0.000 1.142 181 D N -1.256 119.204 120.400 0.100 0.000 2.391 181 D HA 0.318 4.959 4.640 0.000 0.000 0.245 181 D C 0.880 177.250 176.300 0.116 0.000 1.069 181 D CA -0.400 53.677 54.000 0.129 0.000 0.831 181 D CB 1.726 42.583 40.800 0.095 0.000 1.204 181 D HN 0.215 nan 8.370 nan 0.000 0.503 182 A N 3.278 126.179 122.820 0.135 0.000 1.870 182 A HA -0.352 3.968 4.320 0.000 0.000 0.219 182 A C 1.838 179.483 177.584 0.102 0.000 1.224 182 A CA 2.036 54.144 52.037 0.120 0.000 0.650 182 A CB -0.597 18.474 19.000 0.119 0.000 0.836 182 A HN 0.561 nan 8.150 nan 0.000 0.454 183 Q N -0.588 119.264 119.800 0.086 0.000 2.112 183 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 183 Q C 2.106 178.168 176.000 0.104 0.000 0.987 183 Q CA 1.892 57.739 55.803 0.074 0.000 0.858 183 Q CB -0.382 28.379 28.738 0.038 0.000 0.905 183 Q HN 0.569 nan 8.270 nan 0.000 0.420 184 R N -0.037 120.528 120.500 0.109 0.000 2.092 184 R HA 0.003 4.343 4.340 0.000 0.000 0.231 184 R C 2.264 178.746 176.300 0.304 0.000 1.119 184 R CA 0.965 57.173 56.100 0.180 0.000 0.970 184 R CB -1.040 29.360 30.300 0.167 0.000 0.864 184 R HN 0.245 nan 8.270 nan 0.000 0.440 185 V N 1.780 121.815 119.914 0.201 0.000 2.427 185 V HA -0.205 3.915 4.120 0.000 0.000 0.248 185 V C 1.779 177.964 176.094 0.152 0.000 1.051 185 V CA 1.751 64.152 62.300 0.169 0.000 1.048 185 V CB -0.659 31.210 31.823 0.077 0.000 0.666 185 V HN 0.395 nan 8.190 nan 0.000 0.456 186 N N -0.072 118.705 118.700 0.128 0.000 2.080 186 N HA -0.171 4.569 4.740 0.000 0.000 0.189 186 N C 1.893 177.448 175.510 0.076 0.000 1.036 186 N CA 1.421 54.523 53.050 0.086 0.000 0.846 186 N CB -0.316 38.218 38.487 0.079 0.000 1.015 186 N HN 0.457 nan 8.380 nan 0.000 0.423 187 F N 1.610 121.538 119.950 -0.037 0.000 2.063 187 F HA -0.305 4.222 4.527 0.000 0.000 0.298 187 F C 1.779 177.490 175.800 -0.148 0.000 1.105 187 F CA 1.585 59.506 58.000 -0.131 0.000 1.215 187 F CB -0.649 38.207 39.000 -0.241 0.000 0.972 187 F HN 0.067 nan 8.300 nan 0.000 0.483 188 Y N 0.244 120.442 120.300 -0.171 0.000 2.497 188 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 188 Y C 2.335 178.109 175.900 -0.209 0.000 1.137 188 Y CA 0.973 58.916 58.100 -0.262 0.000 1.285 188 Y CB -0.689 37.754 38.460 -0.028 0.000 0.991 188 Y HN 0.164 nan 8.280 nan 0.000 0.556 189 L N -0.490 120.727 121.223 -0.009 0.000 2.191 189 L HA -0.167 4.173 4.340 0.000 0.000 0.212 189 L C 1.637 178.460 176.870 -0.078 0.000 1.103 189 L CA 0.984 55.810 54.840 -0.023 0.000 0.769 189 L CB -0.551 41.501 42.059 -0.012 0.000 0.908 189 L HN 0.273 nan 8.230 nan 0.000 0.438 190 A N 0.126 122.846 122.820 -0.167 0.000 2.822 190 A HA -0.116 4.204 4.320 0.000 0.000 0.287 190 A C 1.053 178.575 177.584 -0.104 0.000 1.479 190 A CA 0.620 52.546 52.037 -0.185 0.000 0.779 190 A CB -2.262 16.639 19.000 -0.166 0.000 1.022 190 A HN 1.055 nan 8.150 nan 0.000 0.532 191 G N -1.761 106.991 108.800 -0.079 0.000 2.370 191 G HA2 -0.074 3.887 3.960 0.000 0.000 0.295 191 G HA3 -0.074 3.887 3.960 0.000 0.000 0.295 191 G C -0.180 174.697 174.900 -0.038 0.000 1.045 191 G CA 0.864 45.935 45.100 -0.049 0.000 1.199 191 G HN 1.438 nan 8.290 nan 0.000 0.513 192 R N -0.524 119.955 120.500 -0.034 0.000 2.740 192 R HA 0.744 5.084 4.340 0.000 0.000 0.273 192 R C 0.264 176.548 176.300 -0.027 0.000 0.998 192 R CA -0.483 55.601 56.100 -0.026 0.000 0.900 192 R CB 1.559 31.845 30.300 -0.023 0.000 1.223 192 R HN 0.839 nan 8.270 nan 0.000 0.466 193 A N 3.039 125.845 122.820 -0.025 0.000 2.488 193 A HA 0.207 4.527 4.320 0.000 0.000 0.249 193 A C -1.437 176.112 177.584 -0.059 0.000 1.083 193 A CA -1.071 50.940 52.037 -0.043 0.000 0.768 193 A CB -0.088 18.897 19.000 -0.025 0.000 1.017 193 A HN 0.565 nan 8.150 nan 0.000 0.496 194 P HA -0.214 nan 4.420 nan 0.000 0.218 194 P C 0.408 177.675 177.300 -0.055 0.000 1.150 194 P CA 1.675 64.685 63.100 -0.150 0.000 0.841 194 P CB -0.096 31.430 31.700 -0.290 0.000 0.784 195 H N -1.347 117.728 119.070 0.008 0.000 2.519 195 H HA 0.212 4.768 4.556 0.000 0.000 0.289 195 H C 0.191 175.519 175.328 -0.000 0.000 1.040 195 H CA -0.126 55.925 56.048 0.004 0.000 1.165 195 H CB -0.835 28.928 29.762 0.003 0.000 1.462 195 H HN 0.050 nan 8.280 nan 0.000 0.555 196 T N 4.112 118.720 114.554 0.090 0.000 2.817 196 T HA 0.093 4.444 4.350 0.000 0.000 0.295 196 T C -2.270 172.454 174.700 0.040 0.000 0.958 196 T CA -1.023 61.106 62.100 0.049 0.000 1.157 196 T CB 0.864 69.743 68.868 0.019 0.000 0.898 196 T HN 0.099 nan 8.240 nan 0.000 0.536 197 P HA 0.139 nan 4.420 nan 0.000 0.265 197 P C -0.686 176.618 177.300 0.006 0.000 1.187 197 P CA 0.002 63.111 63.100 0.015 0.000 0.766 197 P CB 0.500 32.204 31.700 0.007 0.000 0.820 198 V N 1.990 121.905 119.914 0.001 0.000 3.102 198 V HA 0.262 4.382 4.120 0.000 0.000 0.312 198 V C -0.047 176.038 176.094 -0.015 0.000 1.135 198 V CA -0.754 61.541 62.300 -0.008 0.000 1.022 198 V CB 2.118 33.935 31.823 -0.010 0.000 1.056 198 V HN 0.418 nan 8.190 nan 0.000 0.436 199 D N 1.238 121.625 120.400 -0.021 0.000 2.451 199 D HA 0.014 4.655 4.640 0.000 0.000 0.254 199 D C 1.253 177.535 176.300 -0.031 0.000 1.204 199 D CA 0.627 54.613 54.000 -0.024 0.000 0.896 199 D CB 1.499 42.283 40.800 -0.027 0.000 1.136 199 D HN 0.644 nan 8.370 nan 0.000 0.499 200 T N 3.468 118.006 114.554 -0.027 0.000 2.635 200 T HA -0.195 4.155 4.350 0.000 0.000 0.267 200 T C 1.805 176.480 174.700 -0.043 0.000 1.040 200 T CA 1.904 63.985 62.100 -0.032 0.000 1.156 200 T CB -0.176 68.677 68.868 -0.025 0.000 0.863 200 T HN 0.608 nan 8.240 nan 0.000 0.430 201 A N 1.245 124.042 122.820 -0.038 0.000 1.940 201 A HA -0.114 4.206 4.320 0.000 0.000 0.219 201 A C 2.607 180.159 177.584 -0.053 0.000 1.176 201 A CA 2.031 54.044 52.037 -0.041 0.000 0.631 201 A CB -0.852 18.128 19.000 -0.033 0.000 0.814 201 A HN 0.454 nan 8.150 nan 0.000 0.446 202 S N -0.760 114.909 115.700 -0.052 0.000 2.402 202 S HA -0.100 4.370 4.470 0.000 0.000 0.229 202 S C 1.811 176.359 174.600 -0.086 0.000 1.021 202 S CA 1.329 59.492 58.200 -0.061 0.000 0.974 202 S CB -0.320 62.850 63.200 -0.051 0.000 0.800 202 S HN 0.511 nan 8.310 nan 0.000 0.484 203 L N 1.794 122.962 121.223 -0.091 0.000 2.044 203 L HA 0.126 4.466 4.340 0.000 0.000 0.205 203 L C 1.908 178.679 176.870 -0.165 0.000 1.075 203 L CA 1.493 56.254 54.840 -0.132 0.000 0.747 203 L CB -0.632 41.362 42.059 -0.108 0.000 0.903 203 L HN 0.236 nan 8.230 nan 0.000 0.435 204 L N -0.245 120.904 121.223 -0.124 0.000 2.129 204 L HA -0.265 4.075 4.340 0.000 0.000 0.212 204 L C 2.615 179.421 176.870 -0.108 0.000 1.087 204 L CA 1.776 56.546 54.840 -0.116 0.000 0.757 204 L CB -0.652 41.364 42.059 -0.072 0.000 0.896 204 L HN 0.500 nan 8.230 nan 0.000 0.434 205 E N 0.574 120.715 120.200 -0.098 0.000 2.051 205 E HA -0.216 4.134 4.350 0.000 0.000 0.192 205 E C 2.358 178.894 176.600 -0.108 0.000 0.991 205 E CA 1.058 57.406 56.400 -0.087 0.000 0.799 205 E CB -0.005 29.651 29.700 -0.074 0.000 0.748 205 E HN 0.489 nan 8.360 nan 0.000 0.449 206 L N 0.694 121.830 121.223 -0.145 0.000 2.083 206 L HA -0.186 4.154 4.340 0.000 0.000 0.209 206 L C 2.610 179.365 176.870 -0.192 0.000 1.083 206 L CA 0.742 55.477 54.840 -0.175 0.000 0.752 206 L CB -0.379 41.542 42.059 -0.230 0.000 0.899 206 L HN 0.252 nan 8.230 nan 0.000 0.433 207 L N -0.370 120.702 121.223 -0.252 0.000 2.056 207 L HA -0.157 4.183 4.340 0.000 0.000 0.207 207 L C 2.902 179.786 176.870 0.023 0.000 1.078 207 L CA 1.095 55.801 54.840 -0.223 0.000 0.749 207 L CB -0.771 41.039 42.059 -0.416 0.000 0.901 207 L HN 0.235 nan 8.230 nan 0.000 0.433 208 A N -0.217 122.582 122.820 -0.035 0.000 1.933 208 A HA -0.162 4.158 4.320 0.000 0.000 0.218 208 A C 2.336 179.863 177.584 -0.096 0.000 1.175 208 A CA 1.160 53.175 52.037 -0.036 0.000 0.628 208 A CB -0.341 18.631 19.000 -0.047 0.000 0.814 208 A HN 0.230 nan 8.150 nan 0.000 0.444 209 R N -1.938 118.508 120.500 -0.091 0.000 2.148 209 R HA -0.069 4.271 4.340 0.000 0.000 0.227 209 R C 1.778 177.995 176.300 -0.138 0.000 1.103 209 R CA 1.254 57.288 56.100 -0.110 0.000 0.983 209 R CB -0.838 29.412 30.300 -0.083 0.000 0.874 209 R HN 0.739 nan 8.270 nan 0.000 0.451 210 Y N -0.184 119.980 120.300 -0.227 0.000 2.457 210 Y HA 0.056 4.606 4.550 0.000 0.000 0.292 210 Y C 1.399 176.952 175.900 -0.578 0.000 1.125 210 Y CA 1.356 59.296 58.100 -0.267 0.000 1.254 210 Y CB 0.440 38.804 38.460 -0.159 0.000 1.012 210 Y HN 0.244 nan 8.280 nan 0.000 0.555 211 G N -2.551 105.845 108.800 -0.675 0.000 2.672 211 G HA2 -0.194 3.766 3.960 0.000 0.000 0.197 211 G HA3 -0.194 3.766 3.960 0.000 0.000 0.197 211 G C -0.408 174.009 174.900 -0.805 0.000 0.995 211 G CA -0.436 43.855 45.100 -1.348 0.000 0.754 211 G HN 0.142 nan 8.290 nan 0.000 0.505 212 Y N 1.740 121.941 120.300 -0.166 0.000 2.497 212 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 212 Y C 0.690 176.604 175.900 0.024 0.000 1.199 212 Y CA 0.158 58.328 58.100 0.116 0.000 1.425 212 Y CB 0.727 39.262 38.460 0.124 0.000 1.291 212 Y HN 0.092 nan 8.280 nan 0.000 0.562 213 D N 2.807 123.333 120.400 0.211 0.000 2.416 213 D HA 0.186 4.827 4.640 0.000 0.000 0.240 213 D C -1.226 175.134 176.300 0.100 0.000 1.250 213 D CA 0.085 54.153 54.000 0.113 0.000 0.967 213 D CB 0.048 40.915 40.800 0.112 0.000 1.059 213 D HN 0.187 nan 8.370 nan 0.000 0.512 214 V N 5.506 125.455 119.914 0.059 0.000 2.347 214 V HA 0.262 4.382 4.120 0.000 0.000 0.280 214 V C 0.383 176.485 176.094 0.013 0.000 1.021 214 V CA -0.864 61.456 62.300 0.034 0.000 0.847 214 V CB 1.302 33.132 31.823 0.011 0.000 0.990 214 V HN 0.309 nan 8.190 nan 0.000 0.444 215 K N 6.391 126.800 120.400 0.014 0.000 2.174 215 K HA 0.385 4.705 4.320 0.000 0.000 0.275 215 K C -1.949 174.650 176.600 -0.002 0.000 1.015 215 K CA -2.084 54.206 56.287 0.006 0.000 0.933 215 K CB 1.183 33.688 32.500 0.010 0.000 1.025 215 K HN 0.371 nan 8.250 nan 0.000 0.463 216 P HA 0.027 nan 4.420 nan 0.000 0.237 216 P C -1.256 176.040 177.300 -0.007 0.000 1.723 216 P CA 0.073 63.168 63.100 -0.009 0.000 0.882 216 P CB -0.197 31.496 31.700 -0.012 0.000 1.810 220 P HA -0.027 nan 4.420 nan 0.000 0.218 220 P C 1.647 178.947 177.300 -0.001 0.000 1.148 220 P CA 0.805 63.903 63.100 -0.004 0.000 0.822 220 P CB 0.092 31.789 31.700 -0.006 0.000 0.784 221 R N 0.478 120.979 120.500 0.002 0.000 2.073 221 R HA -0.153 4.187 4.340 0.000 0.000 0.234 221 R C 1.933 178.240 176.300 0.012 0.000 1.134 221 R CA 1.700 57.803 56.100 0.005 0.000 0.952 221 R CB -0.363 29.940 30.300 0.005 0.000 0.850 221 R HN 0.237 nan 8.270 nan 0.000 0.433 222 E N 0.145 120.353 120.200 0.013 0.000 2.106 222 E HA -0.211 4.139 4.350 0.000 0.000 0.192 222 E C 2.187 178.799 176.600 0.021 0.000 0.984 222 E CA 1.109 57.521 56.400 0.021 0.000 0.806 222 E CB -0.044 29.668 29.700 0.019 0.000 0.750 222 E HN 0.484 nan 8.360 nan 0.000 0.458 223 Q N 0.463 120.269 119.800 0.010 0.000 2.124 223 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 223 Q C 2.183 178.186 176.000 0.004 0.000 0.977 223 Q CA 0.925 56.730 55.803 0.002 0.000 0.850 223 Q CB -0.025 28.709 28.738 -0.007 0.000 0.901 223 Q HN 0.166 nan 8.270 nan 0.000 0.429 224 R N 0.024 120.530 120.500 0.009 0.000 2.092 224 R HA -0.035 4.305 4.340 0.000 0.000 0.231 224 R C 2.242 178.563 176.300 0.034 0.000 1.119 224 R CA 0.632 56.741 56.100 0.016 0.000 0.970 224 R CB 0.043 30.350 30.300 0.011 0.000 0.864 224 R HN 0.097 nan 8.270 nan 0.000 0.440 225 R N 0.331 120.854 120.500 0.038 0.000 2.083 225 R HA -0.100 4.241 4.340 0.000 0.000 0.237 225 R C 2.262 178.604 176.300 0.070 0.000 1.137 225 R CA 1.130 57.266 56.100 0.058 0.000 0.951 225 R CB -0.924 29.410 30.300 0.057 0.000 0.851 225 R HN 0.116 nan 8.270 nan 0.000 0.434 226 V N 1.586 121.532 119.914 0.052 0.000 2.261 226 V HA -0.176 3.944 4.120 0.000 0.000 0.246 226 V C 1.904 177.971 176.094 -0.045 0.000 1.047 226 V CA 1.226 63.546 62.300 0.033 0.000 1.015 226 V CB -0.303 31.528 31.823 0.013 0.000 0.642 226 V HN 0.129 nan 8.190 nan 0.000 0.446 230 F N 2.294 122.207 119.950 -0.062 0.000 2.134 230 F HA 0.074 4.601 4.527 0.000 0.000 0.299 230 F C 1.199 177.067 175.800 0.114 0.000 1.097 230 F CA 2.069 60.020 58.000 -0.082 0.000 1.264 230 F CB -0.318 38.403 39.000 -0.466 0.000 1.001 230 F HN 0.365 nan 8.300 nan 0.000 0.479 234 F N 0.739 120.598 119.950 -0.151 0.000 2.695 234 F HA 0.467 4.994 4.527 0.000 0.000 0.303 234 F C 1.407 177.049 175.800 -0.264 0.000 1.091 234 F CA 0.279 58.061 58.000 -0.363 0.000 1.300 234 F CB 0.810 39.267 39.000 -0.905 0.000 1.071 234 F HN -0.143 nan 8.300 nan 0.000 0.578 235 R N 1.061 121.553 120.500 -0.013 0.000 2.593 235 R HA 0.217 4.557 4.340 0.000 0.000 0.258 235 R C -2.230 174.165 176.300 0.157 0.000 1.410 235 R CA -1.295 54.842 56.100 0.060 0.000 1.537 235 R CB 0.009 30.300 30.300 -0.015 0.000 1.362 235 R HN -0.040 nan 8.270 nan 0.000 0.734 236 P HA -0.137 nan 4.420 nan 0.000 0.221 236 P C 1.007 178.503 177.300 0.326 0.000 1.145 236 P CA 1.307 64.547 63.100 0.233 0.000 0.795 236 P CB 0.041 31.845 31.700 0.173 0.000 0.775 237 T N -3.133 111.565 114.554 0.241 0.000 2.929 237 T HA 0.003 4.353 4.350 0.000 0.000 0.271 237 T C 0.728 175.520 174.700 0.152 0.000 1.085 237 T CA 0.473 62.692 62.100 0.199 0.000 1.125 237 T CB -0.443 68.530 68.868 0.175 0.000 0.874 237 T HN 0.061 nan 8.240 nan 0.000 0.494 238 L N 1.028 122.347 121.223 0.159 0.000 2.710 238 L HA 0.393 4.733 4.340 0.000 0.000 0.262 238 L C -1.906 175.001 176.870 0.061 0.000 0.940 238 L CA -1.156 53.674 54.840 -0.016 0.000 0.944 238 L CB 1.360 43.381 42.059 -0.063 0.000 1.348 238 L HN 0.344 nan 8.230 nan 0.000 0.425 239 Y N 2.342 122.645 120.300 0.006 0.000 2.473 239 Y HA 0.424 4.974 4.550 0.000 0.000 0.345 239 Y C 0.647 176.547 175.900 -0.000 0.000 0.932 239 Y CA -0.492 57.612 58.100 0.007 0.000 1.124 239 Y CB -0.392 38.077 38.460 0.015 0.000 1.162 239 Y HN 0.637 nan 8.280 nan 0.000 0.629 240 N N 0.441 119.088 118.700 -0.089 0.000 2.467 240 N HA 0.193 4.933 4.740 0.000 0.000 0.184 240 N C 1.446 176.949 175.510 -0.013 0.000 1.106 240 N CA 0.367 53.363 53.050 -0.090 0.000 0.892 240 N CB 0.128 38.538 38.487 -0.130 0.000 0.969 240 N HN 0.730 nan 8.380 nan 0.000 0.454 241 G N 0.458 109.278 108.800 0.033 0.000 2.143 241 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 241 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 241 G C -0.570 174.338 174.900 0.013 0.000 0.991 241 G CA -0.099 45.024 45.100 0.038 0.000 0.689 241 G HN 0.392 nan 8.290 nan 0.000 0.522 242 E N 0.130 120.330 120.200 0.001 0.000 2.175 242 E HA 0.636 4.986 4.350 0.000 0.000 0.278 242 E C 0.477 177.082 176.600 0.007 0.000 0.969 242 E CA 0.075 56.469 56.400 -0.009 0.000 0.796 242 E CB 1.598 31.279 29.700 -0.031 0.000 1.104 242 E HN 0.730 nan 8.360 nan 0.000 0.395 243 A N 3.493 126.315 122.820 0.004 0.000 2.409 243 A HA 0.400 4.720 4.320 0.000 0.000 0.267 243 A C -0.191 177.404 177.584 0.017 0.000 1.127 243 A CA -0.293 51.749 52.037 0.009 0.000 0.795 243 A CB -0.013 18.980 19.000 -0.010 0.000 1.061 243 A HN 0.618 nan 8.150 nan 0.000 0.502 244 D N 0.618 121.040 120.400 0.036 0.000 2.626 244 D HA 0.559 5.199 4.640 0.000 0.000 0.278 244 D C 0.720 177.048 176.300 0.046 0.000 1.211 244 D CA -0.014 54.016 54.000 0.050 0.000 0.903 244 D CB 0.880 41.736 40.800 0.093 0.000 1.408 244 D HN 0.417 nan 8.370 nan 0.000 0.454 245 A N 0.348 123.192 122.820 0.040 0.000 1.869 245 A HA -0.307 4.013 4.320 0.000 0.000 0.218 245 A C 1.869 179.468 177.584 0.026 0.000 1.203 245 A CA 2.502 54.551 52.037 0.021 0.000 0.638 245 A CB -1.209 17.796 19.000 0.008 0.000 0.831 245 A HN 0.791 nan 8.150 nan 0.000 0.450 246 E N -1.261 118.962 120.200 0.038 0.000 2.097 246 E HA -0.200 4.150 4.350 0.000 0.000 0.196 246 E C 2.080 178.707 176.600 0.045 0.000 1.000 246 E CA 1.809 58.231 56.400 0.037 0.000 0.804 246 E CB -0.216 29.510 29.700 0.043 0.000 0.740 246 E HN 0.610 nan 8.360 nan 0.000 0.454 247 T N 0.629 115.228 114.554 0.075 0.000 2.708 247 T HA -0.227 4.123 4.350 0.000 0.000 0.266 247 T C 1.834 176.605 174.700 0.119 0.000 1.037 247 T CA 1.594 63.769 62.100 0.125 0.000 1.146 247 T CB -0.245 68.709 68.868 0.144 0.000 0.865 247 T HN 0.289 nan 8.240 nan 0.000 0.435 248 Q N 0.370 120.190 119.800 0.033 0.000 2.119 248 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 248 Q C 2.477 178.437 176.000 -0.066 0.000 0.972 248 Q CA 1.281 57.061 55.803 -0.038 0.000 0.847 248 Q CB -0.252 28.460 28.738 -0.044 0.000 0.903 248 Q HN 0.536 nan 8.270 nan 0.000 0.433 249 A N 0.707 123.515 122.820 -0.020 0.000 1.972 249 A HA -0.138 4.182 4.320 0.000 0.000 0.219 249 A C 1.926 179.490 177.584 -0.034 0.000 1.169 249 A CA 1.066 53.106 52.037 0.005 0.000 0.635 249 A CB -0.494 18.536 19.000 0.051 0.000 0.810 249 A HN 0.464 nan 8.150 nan 0.000 0.446 250 I N -0.585 119.959 120.570 -0.044 0.000 2.286 250 I HA -0.203 3.968 4.170 0.000 0.000 0.245 250 I C 2.966 178.984 176.117 -0.166 0.000 1.104 250 I CA 0.877 62.111 61.300 -0.109 0.000 1.397 250 I CB -0.367 37.548 38.000 -0.141 0.000 1.072 250 I HN 0.349 nan 8.210 nan 0.000 0.417 251 A N 0.813 123.567 122.820 -0.111 0.000 1.877 251 A HA -0.231 4.089 4.320 0.000 0.000 0.216 251 A C 2.190 179.577 177.584 -0.328 0.000 1.186 251 A CA 1.737 53.602 52.037 -0.286 0.000 0.620 251 A CB -0.617 18.149 19.000 -0.390 0.000 0.822 251 A HN 0.444 nan 8.150 nan 0.000 0.443 252 E N -0.262 119.714 120.200 -0.373 0.000 2.077 252 E HA -0.134 4.216 4.350 0.000 0.000 0.193 252 E C 2.277 178.541 176.600 -0.560 0.000 0.989 252 E CA 1.007 57.036 56.400 -0.619 0.000 0.800 252 E CB -0.301 28.744 29.700 -1.091 0.000 0.746 252 E HN 0.628 nan 8.360 nan 0.000 0.452 253 A N 1.043 123.672 122.820 -0.318 0.000 1.930 253 A HA -0.104 4.216 4.320 0.000 0.000 0.217 253 A C 2.170 179.728 177.584 -0.043 0.000 1.175 253 A CA 0.829 52.843 52.037 -0.039 0.000 0.627 253 A CB -0.448 18.593 19.000 0.067 0.000 0.815 253 A HN 0.110 nan 8.150 nan 0.000 0.443 254 L N -0.835 120.311 121.223 -0.128 0.000 2.027 254 L HA -0.121 4.220 4.340 0.000 0.000 0.206 254 L C 2.524 179.487 176.870 0.156 0.000 1.074 254 L CA 0.987 55.811 54.840 -0.026 0.000 0.745 254 L CB -0.391 41.356 42.059 -0.521 0.000 0.898 254 L HN 0.360 nan 8.230 nan 0.000 0.433 255 L N -0.442 120.789 121.223 0.014 0.000 2.131 255 L HA -0.223 4.117 4.340 0.000 0.000 0.210 255 L C 2.581 179.476 176.870 0.041 0.000 1.092 255 L CA 1.199 56.086 54.840 0.079 0.000 0.759 255 L CB -0.348 41.694 42.059 -0.028 0.000 0.903 255 L HN 0.353 nan 8.230 nan 0.000 0.435 256 E N 0.463 120.660 120.200 -0.005 0.000 2.152 256 E HA -0.258 4.092 4.350 0.000 0.000 0.192 256 E C 2.128 178.719 176.600 -0.015 0.000 0.983 256 E CA 1.030 57.443 56.400 0.021 0.000 0.818 256 E CB 0.181 29.944 29.700 0.105 0.000 0.758 256 E HN 0.295 nan 8.360 nan 0.000 0.467 257 K N -1.193 119.168 120.400 -0.065 0.000 2.356 257 K HA -0.030 4.290 4.320 0.000 0.000 0.195 257 K C 0.487 176.764 176.600 -0.538 0.000 1.037 257 K CA 0.428 56.537 56.287 -0.297 0.000 1.014 257 K CB 0.351 32.615 32.500 -0.394 0.000 0.815 257 K HN 0.158 nan 8.250 nan 0.000 0.507 258 Y N -1.053 119.302 120.300 0.092 0.000 2.448 258 Y HA 0.251 4.801 4.550 0.000 0.000 0.257 258 Y C 1.116 177.040 175.900 0.039 0.000 1.089 258 Y CA 0.094 58.252 58.100 0.097 0.000 1.245 258 Y CB 1.082 39.654 38.460 0.187 0.000 1.282 258 Y HN 0.203 nan 8.280 nan 0.000 0.529 259 G N 1.509 110.391 108.800 0.137 0.000 2.574 259 G HA2 -0.231 3.729 3.960 0.000 0.000 0.286 259 G HA3 -0.231 3.729 3.960 0.000 0.000 0.286 259 G C -0.251 174.653 174.900 0.006 0.000 1.212 259 G CA 0.586 45.717 45.100 0.052 0.000 0.979 259 G HN 0.447 nan 8.290 nan 0.000 0.557 260 Q N 0.000 119.767 119.800 -0.056 0.000 2.315 260 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 260 Q CA 0.000 55.716 55.803 -0.144 0.000 1.022 260 Q CB 0.000 28.654 28.738 -0.139 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481