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 3f1q_1_A DATA FIRST_RESID 33 DATA SEQUENCE GDERFYAEHL MPTLQGLLDP ESAHRLAVRF TSLGLLPXXX FQDSDMLEVR DATA SEQUENCE VLGHKFRNPV GIAAGFDKHG EAVDGLYKMG FGFVEIGSVT PKPQEGNPRP DATA SEQUENCE RVFRLPEDQA VINRYGFNSH GLSVVEHRLR ARQQKQAKLT EDGLPLGVNL DATA SEQUENCE GKNKTSVDAA EDYAEGVRVL GPLADYLVVN VSSPNTAGLR SLQGKAELRR DATA SEQUENCE LLTKVLQERD GLRRVHRPAV LVKIAPDLTS QDKEDIASVV KELGIDGLIV DATA SEQUENCE TNTTVSRPAG LQGALRSETG GLSGKPLRDL STQTIREMYA LTQGRVPIIG DATA SEQUENCE VGGVSSGQDA LEKIRAGASL VQLYTALTFW GPPVVGKVKR ELEALLKEQG DATA SEQUENCE FGGVTDAIGA DHRR 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 33 G C 0.000 174.976 174.900 0.127 0.000 0.946 33 G CA 0.000 45.171 45.100 0.118 0.000 0.502 34 D N 1.194 121.740 120.400 0.244 0.000 2.502 34 D HA 0.445 5.087 4.640 0.003 0.000 0.249 34 D C 1.208 177.694 176.300 0.310 0.000 1.092 34 D CA -0.616 53.523 54.000 0.231 0.000 0.839 34 D CB 1.862 42.790 40.800 0.214 0.000 1.264 34 D HN 0.295 nan 8.370 nan 0.000 0.511 35 E N 1.982 122.285 120.200 0.172 0.000 2.038 35 E HA -0.197 4.155 4.350 0.003 0.000 0.195 35 E C 1.678 178.394 176.600 0.193 0.000 1.000 35 E CA 0.982 57.466 56.400 0.140 0.000 0.803 35 E CB 0.197 29.914 29.700 0.030 0.000 0.750 35 E HN 0.432 nan 8.360 nan 0.000 0.448 36 R N -0.098 120.502 120.500 0.167 0.000 2.080 36 R HA -0.176 4.166 4.340 0.003 0.000 0.236 36 R C 2.292 178.736 176.300 0.240 0.000 1.137 36 R CA 1.617 57.811 56.100 0.157 0.000 0.943 36 R CB -0.464 29.917 30.300 0.134 0.000 0.846 36 R HN 0.169 nan 8.270 nan 0.000 0.431 37 F N 0.297 120.362 119.950 0.192 0.000 2.091 37 F HA -0.288 4.240 4.527 0.003 0.000 0.299 37 F C 1.780 177.677 175.800 0.162 0.000 1.103 37 F CA 1.564 59.688 58.000 0.207 0.000 1.228 37 F CB -0.453 38.624 39.000 0.129 0.000 0.984 37 F HN -0.010 nan 8.300 nan 0.000 0.477 38 Y N 0.072 120.450 120.300 0.130 0.000 2.145 38 Y HA -0.138 4.414 4.550 0.002 0.000 0.286 38 Y C 2.637 178.560 175.900 0.038 0.000 1.145 38 Y CA 1.678 59.798 58.100 0.032 0.000 1.148 38 Y CB -1.189 37.358 38.460 0.144 0.000 0.981 38 Y HN 0.150 nan 8.280 nan 0.000 0.507 39 A N -0.260 122.738 122.820 0.296 0.000 1.930 39 A HA -0.172 4.150 4.320 0.003 0.000 0.217 39 A C 1.942 179.624 177.584 0.164 0.000 1.175 39 A CA 1.983 54.234 52.037 0.357 0.000 0.627 39 A CB -0.424 18.752 19.000 0.293 0.000 0.815 39 A HN 0.537 nan 8.150 nan 0.000 0.443 40 E N -2.555 117.627 120.200 -0.030 0.000 2.307 40 E HA 0.055 4.407 4.350 0.003 0.000 0.195 40 E C 1.373 177.674 176.600 -0.498 0.000 0.975 40 E CA 0.655 56.898 56.400 -0.262 0.000 0.878 40 E CB 0.139 29.616 29.700 -0.371 0.000 0.845 40 E HN 0.851 nan 8.360 nan 0.000 0.488 41 H N -0.795 118.131 119.070 -0.241 0.000 2.179 41 H HA 0.178 4.735 4.556 0.002 0.000 0.246 41 H C 1.749 176.805 175.328 -0.453 0.000 0.904 41 H CA -0.100 55.722 56.048 -0.376 0.000 1.113 41 H CB 0.311 29.755 29.762 -0.529 0.000 1.396 41 H HN -0.091 nan 8.280 nan 0.000 0.484 42 L N 0.319 121.186 121.223 -0.594 0.000 1.976 42 L HA -0.164 4.178 4.340 0.003 0.000 0.209 42 L C 1.783 178.515 176.870 -0.231 0.000 1.071 42 L CA 1.205 55.748 54.840 -0.495 0.000 0.746 42 L CB -0.042 41.567 42.059 -0.750 0.000 0.890 42 L HN 0.260 nan 8.230 nan 0.000 0.432 43 M N -0.376 119.142 119.600 -0.138 0.000 2.099 43 M HA -0.084 4.398 4.480 0.003 0.000 0.262 43 M C -0.050 176.203 176.300 -0.078 0.000 1.067 43 M CA 1.756 57.018 55.300 -0.063 0.000 1.124 43 M CB -2.485 30.120 32.600 0.008 0.000 1.353 43 M HN 0.135 nan 8.290 nan 0.000 0.410 44 P HA -0.081 nan 4.420 nan 0.000 0.216 44 P C 1.490 178.757 177.300 -0.054 0.000 1.150 44 P CA 1.427 64.497 63.100 -0.050 0.000 0.837 44 P CB -0.281 31.393 31.700 -0.043 0.000 0.786 45 T N -0.171 114.342 114.554 -0.068 0.000 2.777 45 T HA -0.112 4.240 4.350 0.003 0.000 0.266 45 T C 1.670 176.337 174.700 -0.055 0.000 1.040 45 T CA 0.850 62.917 62.100 -0.055 0.000 1.141 45 T CB -0.908 67.923 68.868 -0.062 0.000 0.868 45 T HN 0.006 nan 8.240 nan 0.000 0.444 46 L N 1.412 122.591 121.223 -0.073 0.000 2.012 46 L HA -0.112 4.230 4.340 0.003 0.000 0.210 46 L C 2.424 179.259 176.870 -0.058 0.000 1.073 46 L CA 1.801 56.602 54.840 -0.066 0.000 0.748 46 L CB -0.706 41.307 42.059 -0.078 0.000 0.891 46 L HN 0.234 nan 8.230 nan 0.000 0.431 47 Q N -0.826 118.930 119.800 -0.072 0.000 2.226 47 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 47 Q C 1.898 177.869 176.000 -0.047 0.000 0.975 47 Q CA 1.186 56.943 55.803 -0.076 0.000 0.866 47 Q CB -0.396 28.284 28.738 -0.098 0.000 0.915 47 Q HN 0.718 nan 8.270 nan 0.000 0.440 48 G N -0.271 108.507 108.800 -0.036 0.000 2.777 48 G HA2 0.019 3.981 3.960 0.003 0.000 0.211 48 G HA3 0.019 3.981 3.960 0.003 0.000 0.211 48 G C 1.212 176.103 174.900 -0.016 0.000 1.149 48 G CA -0.019 45.069 45.100 -0.021 0.000 0.785 48 G HN 0.140 nan 8.290 nan 0.000 0.536 49 L N -0.835 120.377 121.223 -0.019 0.000 2.470 49 L HA 0.461 4.802 4.340 0.003 0.000 0.219 49 L C 0.437 177.303 176.870 -0.007 0.000 1.071 49 L CA 0.241 55.075 54.840 -0.010 0.000 0.850 49 L CB 0.267 42.321 42.059 -0.008 0.000 1.040 49 L HN 0.021 nan 8.230 nan 0.000 0.475 50 L N -0.117 121.097 121.223 -0.014 0.000 2.370 50 L HA 0.310 4.652 4.340 0.003 0.000 0.266 50 L C -0.683 176.173 176.870 -0.023 0.000 1.002 50 L CA -1.043 53.791 54.840 -0.010 0.000 0.818 50 L CB 1.972 44.031 42.059 -0.000 0.000 1.325 50 L HN 0.078 nan 8.230 nan 0.000 0.418 51 D N 0.988 121.373 120.400 -0.024 0.000 2.368 51 D HA 0.058 4.700 4.640 0.003 0.000 0.240 51 D C -2.184 174.084 176.300 -0.053 0.000 1.169 51 D CA -1.267 52.706 54.000 -0.046 0.000 0.906 51 D CB 1.295 42.062 40.800 -0.054 0.000 1.187 51 D HN 0.189 nan 8.370 nan 0.000 0.435 52 P HA -0.194 nan 4.420 nan 0.000 0.215 52 P C 1.364 178.659 177.300 -0.008 0.000 1.157 52 P CA 1.529 64.574 63.100 -0.092 0.000 0.874 52 P CB 0.100 31.695 31.700 -0.175 0.000 0.790 53 E N -0.669 119.513 120.200 -0.030 0.000 2.077 53 E HA -0.138 4.214 4.350 0.003 0.000 0.193 53 E C 1.921 178.579 176.600 0.097 0.000 0.989 53 E CA 1.349 57.799 56.400 0.084 0.000 0.800 53 E CB -0.324 29.387 29.700 0.018 0.000 0.746 53 E HN 0.061 nan 8.360 nan 0.000 0.452 54 S N 0.399 116.124 115.700 0.042 0.000 2.368 54 S HA -0.188 4.284 4.470 0.003 0.000 0.225 54 S C 2.035 176.678 174.600 0.072 0.000 1.030 54 S CA 1.009 59.236 58.200 0.044 0.000 0.999 54 S CB -0.324 62.890 63.200 0.023 0.000 0.844 54 S HN 0.496 nan 8.310 nan 0.000 0.459 55 A N 1.141 124.002 122.820 0.068 0.000 1.883 55 A HA -0.224 4.098 4.320 0.003 0.000 0.217 55 A C 1.897 179.588 177.584 0.179 0.000 1.186 55 A CA 1.969 54.056 52.037 0.082 0.000 0.624 55 A CB -1.142 17.874 19.000 0.025 0.000 0.822 55 A HN 0.750 nan 8.150 nan 0.000 0.444 56 H N -0.672 118.452 119.070 0.090 0.000 2.290 56 H HA -0.127 4.431 4.556 0.003 0.000 0.298 56 H C 2.451 177.821 175.328 0.070 0.000 1.087 56 H CA 1.525 57.659 56.048 0.142 0.000 1.291 56 H CB -0.001 29.867 29.762 0.177 0.000 1.369 56 H HN 0.435 nan 8.280 nan 0.000 0.492 57 R N -0.095 120.417 120.500 0.021 0.000 2.091 57 R HA -0.140 4.202 4.340 0.003 0.000 0.238 57 R C 2.500 178.824 176.300 0.039 0.000 1.136 57 R CA 1.283 57.341 56.100 -0.071 0.000 0.959 57 R CB -0.290 29.989 30.300 -0.035 0.000 0.856 57 R HN 0.275 nan 8.270 nan 0.000 0.437 58 L N 0.751 122.045 121.223 0.118 0.000 2.093 58 L HA -0.068 4.274 4.340 0.003 0.000 0.208 58 L C 2.241 179.292 176.870 0.302 0.000 1.085 58 L CA 1.796 56.760 54.840 0.208 0.000 0.755 58 L CB -0.633 41.543 42.059 0.196 0.000 0.904 58 L HN 0.132 nan 8.230 nan 0.000 0.435 59 A N -1.174 121.805 122.820 0.265 0.000 1.877 59 A HA -0.162 4.160 4.320 0.003 0.000 0.216 59 A C 2.271 180.076 177.584 0.367 0.000 1.186 59 A CA 2.046 54.297 52.037 0.356 0.000 0.620 59 A CB -1.121 18.162 19.000 0.471 0.000 0.822 59 A HN 0.280 nan 8.150 nan 0.000 0.443 60 V N 0.020 120.012 119.914 0.129 0.000 2.287 60 V HA -0.307 3.815 4.120 0.003 0.000 0.248 60 V C 2.659 178.785 176.094 0.053 0.000 1.053 60 V CA 2.349 64.597 62.300 -0.087 0.000 1.027 60 V CB -0.849 30.767 31.823 -0.345 0.000 0.646 60 V HN 0.524 nan 8.190 nan 0.000 0.447 61 R N -1.122 119.428 120.500 0.084 0.000 2.080 61 R HA -0.187 4.155 4.340 0.003 0.000 0.236 61 R C 2.271 178.628 176.300 0.095 0.000 1.137 61 R CA 2.164 58.306 56.100 0.071 0.000 0.943 61 R CB -0.564 29.777 30.300 0.068 0.000 0.846 61 R HN 0.433 nan 8.270 nan 0.000 0.431 62 F N 0.593 120.592 119.950 0.082 0.000 2.134 62 F HA -0.213 4.316 4.527 0.003 0.000 0.299 62 F C 2.631 178.498 175.800 0.111 0.000 1.097 62 F CA 1.708 59.768 58.000 0.100 0.000 1.264 62 F CB -0.366 38.708 39.000 0.124 0.000 1.001 62 F HN 0.039 nan 8.300 nan 0.000 0.479 63 T N -1.062 113.692 114.554 0.332 0.000 2.777 63 T HA -0.192 4.160 4.350 0.003 0.000 0.266 63 T C 2.264 177.061 174.700 0.161 0.000 1.040 63 T CA 1.557 63.812 62.100 0.259 0.000 1.141 63 T CB -0.632 68.436 68.868 0.333 0.000 0.868 63 T HN 0.390 nan 8.240 nan 0.000 0.444 64 S N 1.802 117.570 115.700 0.113 0.000 2.399 64 S HA -0.012 4.460 4.470 0.003 0.000 0.231 64 S C 1.904 176.532 174.600 0.046 0.000 1.022 64 S CA 0.884 59.120 58.200 0.060 0.000 0.983 64 S CB -0.736 62.480 63.200 0.026 0.000 0.803 64 S HN 0.487 nan 8.310 nan 0.000 0.480 65 L N 0.825 122.068 121.223 0.034 0.000 2.558 65 L HA 0.326 4.667 4.340 0.003 0.000 0.225 65 L C 1.764 178.658 176.870 0.040 0.000 1.128 65 L CA 0.307 55.150 54.840 0.006 0.000 0.868 65 L CB -0.695 41.324 42.059 -0.066 0.000 1.006 65 L HN 0.582 nan 8.230 nan 0.000 0.454 66 G N 1.113 109.963 108.800 0.084 0.000 2.198 66 G HA2 -0.278 3.684 3.960 0.003 0.000 0.257 66 G HA3 -0.278 3.684 3.960 0.003 0.000 0.257 66 G C 0.087 175.060 174.900 0.122 0.000 1.042 66 G CA -0.222 44.940 45.100 0.103 0.000 0.791 66 G HN 0.264 nan 8.290 nan 0.000 0.502 67 L N 0.484 121.805 121.223 0.164 0.000 2.389 67 L HA 0.593 4.935 4.340 0.003 0.000 0.265 67 L C 0.608 177.664 176.870 0.310 0.000 1.167 67 L CA -0.268 54.713 54.840 0.236 0.000 1.045 67 L CB 0.118 42.334 42.059 0.262 0.000 1.351 67 L HN 0.156 nan 8.230 nan 0.000 0.419 68 L N 2.108 123.459 121.223 0.213 0.000 2.327 68 L HA 0.695 5.037 4.340 0.003 0.000 0.258 68 L C -1.821 175.143 176.870 0.157 0.000 1.024 68 L CA -1.761 53.190 54.840 0.185 0.000 0.825 68 L CB 1.443 43.582 42.059 0.133 0.000 1.386 68 L HN 0.292 nan 8.230 nan 0.000 0.417 74 Q N 4.784 124.197 119.800 -0.646 0.000 2.331 74 Q HA 0.212 4.554 4.340 0.003 0.000 0.257 74 Q C -1.073 174.535 176.000 -0.652 0.000 0.957 74 Q CA -0.617 54.910 55.803 -0.459 0.000 0.923 74 Q CB 1.411 29.960 28.738 -0.314 0.000 1.212 74 Q HN 0.479 nan 8.270 nan 0.000 0.443 75 D N 2.161 122.439 120.400 -0.203 0.000 2.434 75 D HA -0.002 4.640 4.640 0.003 0.000 0.252 75 D C 0.454 176.733 176.300 -0.035 0.000 1.185 75 D CA 0.395 54.406 54.000 0.019 0.000 0.886 75 D CB 0.747 41.640 40.800 0.155 0.000 1.148 75 D HN 0.425 nan 8.370 nan 0.000 0.483 76 S N 1.606 117.307 115.700 0.003 0.000 2.652 76 S HA 0.148 4.620 4.470 0.003 0.000 0.270 76 S C 0.792 175.426 174.600 0.057 0.000 1.243 76 S CA -0.756 57.450 58.200 0.010 0.000 0.999 76 S CB 1.451 64.664 63.200 0.022 0.000 0.973 76 S HN 0.201 nan 8.310 nan 0.000 0.544 77 D N 0.919 121.344 120.400 0.041 0.000 2.263 77 D HA -0.081 4.561 4.640 0.003 0.000 0.208 77 D C 1.699 178.037 176.300 0.064 0.000 0.971 77 D CA 1.193 55.223 54.000 0.050 0.000 0.867 77 D CB -0.349 40.472 40.800 0.036 0.000 0.929 77 D HN 0.576 nan 8.370 nan 0.000 0.492 78 M N -0.197 119.444 119.600 0.069 0.000 2.267 78 M HA -0.107 4.375 4.480 0.003 0.000 0.263 78 M C 1.731 178.081 176.300 0.084 0.000 1.063 78 M CA 0.964 56.310 55.300 0.077 0.000 1.090 78 M CB -0.004 32.648 32.600 0.086 0.000 1.392 78 M HN 0.029 nan 8.290 nan 0.000 0.422 79 L N -0.931 120.354 121.223 0.104 0.000 2.567 79 L HA 0.082 4.424 4.340 0.003 0.000 0.225 79 L C 1.057 177.997 176.870 0.116 0.000 1.119 79 L CA -0.157 54.752 54.840 0.116 0.000 0.871 79 L CB -0.198 41.960 42.059 0.165 0.000 1.036 79 L HN 0.238 nan 8.230 nan 0.000 0.459 80 E N 1.325 121.590 120.200 0.107 0.000 2.376 80 E HA 0.202 4.554 4.350 0.003 0.000 0.266 80 E C -1.166 175.495 176.600 0.100 0.000 1.009 80 E CA -0.123 56.348 56.400 0.117 0.000 0.902 80 E CB 1.028 30.786 29.700 0.096 0.000 0.972 80 E HN -0.129 nan 8.360 nan 0.000 0.439 81 V N 5.239 125.232 119.914 0.133 0.000 2.588 81 V HA 0.344 4.466 4.120 0.003 0.000 0.304 81 V C -0.255 175.938 176.094 0.166 0.000 1.042 81 V CA -0.801 61.551 62.300 0.086 0.000 0.877 81 V CB 1.748 33.560 31.823 -0.019 0.000 0.996 81 V HN 0.664 nan 8.190 nan 0.000 0.425 82 R N 4.045 124.611 120.500 0.109 0.000 2.215 82 R HA 0.772 5.114 4.340 0.003 0.000 0.336 82 R C -1.093 175.262 176.300 0.091 0.000 0.996 82 R CA -0.232 55.950 56.100 0.137 0.000 0.847 82 R CB 1.245 31.593 30.300 0.080 0.000 1.127 82 R HN 0.719 nan 8.270 nan 0.000 0.465 83 V N 1.419 121.426 119.914 0.156 0.000 3.216 83 V HA 0.427 4.549 4.120 0.003 0.000 0.302 83 V C 0.343 176.543 176.094 0.176 0.000 1.286 83 V CA -1.211 61.124 62.300 0.058 0.000 1.048 83 V CB 1.824 33.571 31.823 -0.127 0.000 1.081 83 V HN 0.857 nan 8.190 nan 0.000 0.442 84 L N 0.985 122.258 121.223 0.082 0.000 4.179 84 L HA -0.169 4.173 4.340 0.003 0.000 0.418 84 L C 1.424 178.387 176.870 0.154 0.000 1.168 84 L CA 0.890 55.807 54.840 0.128 0.000 0.972 84 L CB -1.655 40.502 42.059 0.164 0.000 2.005 84 L HN 2.062 nan 8.230 nan 0.000 0.935 85 G N -1.335 107.481 108.800 0.028 0.000 2.136 85 G HA2 -0.250 3.712 3.960 0.003 0.000 0.242 85 G HA3 -0.250 3.712 3.960 0.003 0.000 0.242 85 G C 0.078 174.695 174.900 -0.471 0.000 0.989 85 G CA 0.438 45.428 45.100 -0.183 0.000 0.682 85 G HN 0.624 nan 8.290 nan 0.000 0.522 86 H N -1.026 118.092 119.070 0.080 0.000 2.980 86 H HA 0.452 5.010 4.556 0.003 0.000 0.367 86 H C -0.260 175.092 175.328 0.041 0.000 1.206 86 H CA -0.633 55.408 56.048 -0.012 0.000 1.126 86 H CB 1.833 31.489 29.762 -0.176 0.000 1.838 86 H HN 0.259 nan 8.280 nan 0.000 0.552 87 K N 1.717 122.160 120.400 0.072 0.000 2.205 87 K HA 0.340 4.662 4.320 0.003 0.000 0.279 87 K C -1.340 175.235 176.600 -0.041 0.000 1.027 87 K CA -0.289 56.051 56.287 0.089 0.000 0.932 87 K CB 0.473 33.001 32.500 0.046 0.000 1.032 87 K HN 0.217 nan 8.250 nan 0.000 0.466 88 F N 4.354 124.337 119.950 0.056 0.000 2.445 88 F HA 0.312 4.840 4.527 0.002 0.000 0.348 88 F C 1.277 177.135 175.800 0.096 0.000 1.125 88 F CA -0.879 57.167 58.000 0.076 0.000 0.983 88 F CB 1.651 40.663 39.000 0.022 0.000 1.198 88 F HN 0.636 nan 8.300 nan 0.000 0.436 89 R N 1.488 122.125 120.500 0.227 0.000 2.120 89 R HA -0.109 4.233 4.340 0.003 0.000 0.234 89 R C -0.394 176.034 176.300 0.213 0.000 1.123 89 R CA 1.578 57.785 56.100 0.179 0.000 0.975 89 R CB -0.437 29.938 30.300 0.125 0.000 0.866 89 R HN 0.705 nan 8.270 nan 0.000 0.446 90 N N -1.212 117.657 118.700 0.281 0.000 2.525 90 N HA 0.280 5.022 4.740 0.003 0.000 0.270 90 N C -2.743 172.962 175.510 0.325 0.000 1.321 90 N CA -2.077 51.129 53.050 0.260 0.000 0.797 90 N CB 2.186 40.813 38.487 0.234 0.000 1.529 90 N HN -0.276 nan 8.380 nan 0.000 0.491 91 P HA 0.156 nan 4.420 nan 0.000 0.258 91 P C -0.791 176.729 177.300 0.366 0.000 1.416 91 P CA 0.041 63.281 63.100 0.233 0.000 0.927 91 P CB 0.235 31.983 31.700 0.081 0.000 1.444 92 V N 0.503 120.626 119.914 0.348 0.000 2.311 92 V HA 0.612 4.733 4.120 0.003 0.000 0.275 92 V C 0.910 177.144 176.094 0.233 0.000 1.022 92 V CA -0.465 61.991 62.300 0.260 0.000 0.830 92 V CB 1.078 32.982 31.823 0.136 0.000 1.012 92 V HN 0.108 nan 8.190 nan 0.000 0.452 93 G N 3.388 112.080 108.800 -0.179 0.000 2.471 93 G HA2 0.660 4.622 3.960 0.003 0.000 0.332 93 G HA3 0.660 4.622 3.960 0.003 0.000 0.332 93 G C -1.004 173.479 174.900 -0.694 0.000 1.176 93 G CA -0.795 43.744 45.100 -0.936 0.000 0.949 93 G HN 0.590 nan 8.290 nan 0.000 0.488 94 I N 1.445 121.296 120.570 -1.199 0.000 2.371 94 I HA 0.570 4.742 4.170 0.003 0.000 0.290 94 I C 0.862 176.626 176.117 -0.588 0.000 1.028 94 I CA -0.486 60.092 61.300 -1.202 0.000 1.345 94 I CB 0.644 37.685 38.000 -1.599 0.000 1.407 94 I HN 0.637 nan 8.210 nan 0.000 0.501 95 A N 6.425 129.037 122.820 -0.345 0.000 2.406 95 A HA 0.666 4.988 4.320 0.003 0.000 0.243 95 A C 0.544 178.041 177.584 -0.146 0.000 1.082 95 A CA -0.017 51.940 52.037 -0.133 0.000 0.786 95 A CB -0.170 18.846 19.000 0.027 0.000 1.029 95 A HN 1.127 nan 8.150 nan 0.000 0.495 96 A N -0.056 122.743 122.820 -0.036 0.000 2.507 96 A HA 0.488 4.810 4.320 0.003 0.000 0.235 96 A C 1.604 179.183 177.584 -0.008 0.000 1.070 96 A CA 0.937 52.954 52.037 -0.034 0.000 0.768 96 A CB -0.494 18.531 19.000 0.041 0.000 1.011 96 A HN 2.734 nan 8.150 nan 0.000 0.502 97 G N -0.281 108.484 108.800 -0.058 0.000 2.313 97 G HA2 -0.281 3.681 3.960 0.003 0.000 0.215 97 G HA3 -0.281 3.681 3.960 0.003 0.000 0.215 97 G C 0.918 175.748 174.900 -0.116 0.000 1.023 97 G CA 0.949 46.063 45.100 0.023 0.000 0.626 97 G HN 1.353 nan 8.290 nan 0.000 0.503 98 F N 2.247 121.773 119.950 -0.707 0.000 2.098 98 F HA 0.335 4.865 4.527 0.004 0.000 0.294 98 F C 0.974 176.639 175.800 -0.225 0.000 1.107 98 F CA 1.681 59.229 58.000 -0.753 0.000 1.234 98 F CB 0.251 38.571 39.000 -1.133 0.000 1.002 98 F HN 0.087 nan 8.300 nan 0.000 0.472 99 D N 0.467 120.626 120.400 -0.401 0.000 2.540 99 D HA 0.151 4.792 4.640 0.003 0.000 0.251 99 D C 0.788 176.832 176.300 -0.426 0.000 1.159 99 D CA -0.011 53.720 54.000 -0.449 0.000 0.974 99 D CB 0.361 40.998 40.800 -0.271 0.000 0.996 99 D HN 0.198 nan 8.370 nan 0.000 0.512 100 K N 0.255 120.283 120.400 -0.621 0.000 2.148 100 K HA -0.075 4.247 4.320 0.003 0.000 0.204 100 K C 0.735 176.938 176.600 -0.661 0.000 1.050 100 K CA 0.907 56.778 56.287 -0.694 0.000 0.942 100 K CB 0.219 32.159 32.500 -0.933 0.000 0.724 100 K HN 0.480 nan 8.250 nan 0.000 0.446 101 H N -1.275 117.596 119.070 -0.332 0.000 2.592 101 H HA 0.218 4.776 4.556 0.003 0.000 0.279 101 H C 0.715 175.938 175.328 -0.176 0.000 1.089 101 H CA 0.407 56.263 56.048 -0.320 0.000 1.150 101 H CB 0.778 30.145 29.762 -0.659 0.000 1.575 101 H HN 0.317 nan 8.280 nan 0.000 0.547 102 G N 2.009 110.737 108.800 -0.121 0.000 2.246 102 G HA2 -0.310 3.652 3.960 0.003 0.000 0.273 102 G HA3 -0.310 3.652 3.960 0.003 0.000 0.273 102 G C 0.638 175.512 174.900 -0.045 0.000 1.055 102 G CA 0.528 45.580 45.100 -0.080 0.000 0.851 102 G HN 0.516 nan 8.290 nan 0.000 0.500 103 E N -0.795 119.366 120.200 -0.065 0.000 2.415 103 E HA 0.406 4.758 4.350 0.003 0.000 0.197 103 E C 1.966 178.549 176.600 -0.029 0.000 1.007 103 E CA 0.633 57.016 56.400 -0.029 0.000 0.890 103 E CB 0.377 30.063 29.700 -0.023 0.000 0.891 103 E HN 0.788 nan 8.360 nan 0.000 0.496 104 A N 0.399 123.189 122.820 -0.051 0.000 2.605 104 A HA 0.224 4.546 4.320 0.003 0.000 0.292 104 A C 1.540 179.116 177.584 -0.013 0.000 1.055 104 A CA -0.239 51.795 52.037 -0.006 0.000 0.969 104 A CB 0.124 19.136 19.000 0.019 0.000 1.236 104 A HN 0.028 nan 8.150 nan 0.000 0.534 105 V N 0.468 120.351 119.914 -0.052 0.000 2.252 105 V HA -0.282 3.840 4.120 0.003 0.000 0.249 105 V C 2.178 178.213 176.094 -0.098 0.000 1.056 105 V CA 2.565 64.788 62.300 -0.129 0.000 1.022 105 V CB -0.509 31.274 31.823 -0.067 0.000 0.641 105 V HN 0.561 nan 8.190 nan 0.000 0.445 106 D N 0.483 120.925 120.400 0.071 0.000 2.117 106 D HA -0.109 4.533 4.640 0.003 0.000 0.198 106 D C 2.216 178.608 176.300 0.153 0.000 0.982 106 D CA 1.698 55.809 54.000 0.185 0.000 0.828 106 D CB -0.420 40.469 40.800 0.149 0.000 0.967 106 D HN 0.513 nan 8.370 nan 0.000 0.464 107 G N 1.036 109.900 108.800 0.106 0.000 2.422 107 G HA2 -0.194 3.767 3.960 0.003 0.000 0.218 107 G HA3 -0.194 3.767 3.960 0.003 0.000 0.218 107 G C 1.845 176.825 174.900 0.133 0.000 1.146 107 G CA 0.242 45.416 45.100 0.123 0.000 0.769 107 G HN 0.220 nan 8.290 nan 0.000 0.547 108 L N -1.135 120.137 121.223 0.081 0.000 2.093 108 L HA -0.009 4.333 4.340 0.003 0.000 0.208 108 L C 2.642 179.606 176.870 0.158 0.000 1.085 108 L CA 0.817 55.719 54.840 0.103 0.000 0.755 108 L CB -0.426 41.583 42.059 -0.083 0.000 0.904 108 L HN 0.242 nan 8.230 nan 0.000 0.435 109 Y N 0.024 120.428 120.300 0.173 0.000 2.181 109 Y HA -0.307 4.244 4.550 0.002 0.000 0.288 109 Y C 2.732 178.699 175.900 0.112 0.000 1.146 109 Y CA 1.281 59.470 58.100 0.149 0.000 1.164 109 Y CB -0.164 38.358 38.460 0.103 0.000 0.982 109 Y HN 0.095 nan 8.280 nan 0.000 0.515 110 K N 0.516 121.062 120.400 0.243 0.000 2.147 110 K HA -0.226 4.096 4.320 0.003 0.000 0.205 110 K C 2.087 178.747 176.600 0.099 0.000 1.049 110 K CA 1.300 57.679 56.287 0.153 0.000 0.936 110 K CB -0.217 32.361 32.500 0.130 0.000 0.722 110 K HN 0.308 nan 8.250 nan 0.000 0.446 111 M N -0.915 118.738 119.600 0.088 0.000 2.460 111 M HA -0.063 4.419 4.480 0.003 0.000 0.263 111 M C 0.725 176.932 176.300 -0.155 0.000 1.071 111 M CA 1.646 56.929 55.300 -0.028 0.000 1.096 111 M CB 0.335 32.929 32.600 -0.010 0.000 1.408 111 M HN 0.511 nan 8.290 nan 0.000 0.463 112 G N -0.670 108.096 108.800 -0.057 0.000 2.192 112 G HA2 -0.198 3.764 3.960 0.003 0.000 0.193 112 G HA3 -0.198 3.764 3.960 0.003 0.000 0.193 112 G C -0.099 174.763 174.900 -0.064 0.000 0.999 112 G CA -0.667 44.399 45.100 -0.056 0.000 0.659 112 G HN 0.370 nan 8.290 nan 0.000 0.503 113 F N 1.243 121.237 119.950 0.073 0.000 2.529 113 F HA 0.429 4.959 4.527 0.006 0.000 0.365 113 F C 1.872 177.802 175.800 0.215 0.000 1.102 113 F CA 0.923 58.955 58.000 0.054 0.000 1.271 113 F CB 1.331 40.279 39.000 -0.087 0.000 1.120 113 F HN 0.021 nan 8.300 nan 0.000 0.579 114 G N 3.493 112.568 108.800 0.458 0.000 2.572 114 G HA2 0.047 4.009 3.960 0.003 0.000 0.216 114 G HA3 0.047 4.009 3.960 0.003 0.000 0.216 114 G C -0.221 175.136 174.900 0.762 0.000 1.133 114 G CA 0.257 45.683 45.100 0.544 0.000 0.791 114 G HN 0.611 nan 8.290 nan 0.000 0.538 115 F N -2.771 117.462 119.950 0.472 0.000 2.703 115 F HA 0.685 5.213 4.527 0.002 0.000 0.308 115 F C -1.478 174.447 175.800 0.207 0.000 1.126 115 F CA -1.634 56.638 58.000 0.452 0.000 0.959 115 F CB 1.415 40.756 39.000 0.569 0.000 1.297 115 F HN -0.174 nan 8.300 nan 0.000 0.441 116 V N 1.434 121.403 119.914 0.092 0.000 2.540 116 V HA 0.462 4.584 4.120 0.003 0.000 0.302 116 V C -0.886 175.142 176.094 -0.110 0.000 1.035 116 V CA -0.572 61.569 62.300 -0.264 0.000 0.873 116 V CB 1.658 33.161 31.823 -0.532 0.000 0.992 116 V HN 0.873 nan 8.190 nan 0.000 0.428 117 E N 4.346 124.442 120.200 -0.172 0.000 2.165 117 E HA 0.619 4.971 4.350 0.003 0.000 0.266 117 E C -0.844 175.663 176.600 -0.155 0.000 0.889 117 E CA -0.633 55.707 56.400 -0.101 0.000 0.756 117 E CB 1.630 31.361 29.700 0.050 0.000 1.131 117 E HN 0.743 nan 8.360 nan 0.000 0.411 118 I N 1.160 121.639 120.570 -0.152 0.000 2.793 118 I HA 0.924 5.096 4.170 0.003 0.000 0.313 118 I C 0.505 176.539 176.117 -0.138 0.000 0.998 118 I CA -0.200 61.003 61.300 -0.162 0.000 1.140 118 I CB 1.741 39.648 38.000 -0.155 0.000 1.327 118 I HN 0.709 nan 8.210 nan 0.000 0.491 119 G N 2.180 110.878 108.800 -0.171 0.000 2.483 119 G HA2 -0.081 3.881 3.960 0.003 0.000 0.521 119 G HA3 -0.081 3.881 3.960 0.003 0.000 0.521 119 G C -0.699 174.133 174.900 -0.114 0.000 1.278 119 G CA -0.446 44.566 45.100 -0.146 0.000 0.965 119 G HN 0.872 nan 8.290 nan 0.000 0.504 120 S N -0.986 114.681 115.700 -0.055 0.000 2.564 120 S HA 0.498 4.970 4.470 0.003 0.000 0.278 120 S C 0.544 175.010 174.600 -0.225 0.000 1.333 120 S CA -0.153 57.956 58.200 -0.152 0.000 1.048 120 S CB 1.356 64.391 63.200 -0.276 0.000 0.900 120 S HN 1.178 nan 8.310 nan 0.000 0.505 121 V N 3.299 123.078 119.914 -0.224 0.000 2.435 121 V HA 0.506 4.628 4.120 0.003 0.000 0.290 121 V C 0.572 176.517 176.094 -0.248 0.000 1.030 121 V CA -0.898 61.296 62.300 -0.178 0.000 0.881 121 V CB 1.456 33.214 31.823 -0.108 0.000 0.983 121 V HN 1.008 nan 8.190 nan 0.000 0.445 122 T N 2.310 116.740 114.554 -0.207 0.000 2.943 122 T HA 0.461 4.813 4.350 0.003 0.000 0.284 122 T C -2.002 172.619 174.700 -0.132 0.000 1.015 122 T CA -2.060 59.910 62.100 -0.216 0.000 1.042 122 T CB 2.096 70.867 68.868 -0.161 0.000 1.055 122 T HN 0.351 nan 8.240 nan 0.000 0.500 123 P HA -0.062 nan 4.420 nan 0.000 0.213 123 P C 0.192 177.462 177.300 -0.051 0.000 1.170 123 P CA 1.328 64.376 63.100 -0.088 0.000 0.902 123 P CB 0.140 31.786 31.700 -0.091 0.000 0.789 124 K N -0.997 119.378 120.400 -0.042 0.000 2.098 124 K HA 0.396 4.718 4.320 0.003 0.000 0.258 124 K C -2.475 174.119 176.600 -0.011 0.000 0.973 124 K CA -2.986 53.288 56.287 -0.021 0.000 0.898 124 K CB -0.746 31.745 32.500 -0.015 0.000 1.057 124 K HN -0.106 nan 8.250 nan 0.000 0.447 125 P HA 0.031 nan 4.420 nan 0.000 0.269 125 P C -0.846 176.464 177.300 0.017 0.000 1.209 125 P CA 0.051 63.156 63.100 0.008 0.000 0.776 125 P CB 0.397 32.090 31.700 -0.010 0.000 0.876 126 Q N -0.190 119.633 119.800 0.038 0.000 2.435 126 Q HA 0.362 4.704 4.340 0.003 0.000 0.282 126 Q C -0.165 175.877 176.000 0.070 0.000 1.020 126 Q CA -0.746 55.087 55.803 0.051 0.000 0.820 126 Q CB 1.376 30.152 28.738 0.064 0.000 1.436 126 Q HN 0.233 nan 8.270 nan 0.000 0.395 127 E N 0.881 121.121 120.200 0.066 0.000 2.216 127 E HA 0.125 4.477 4.350 0.003 0.000 0.192 127 E C 0.646 177.312 176.600 0.111 0.000 0.988 127 E CA 0.964 57.409 56.400 0.075 0.000 0.834 127 E CB 0.109 29.842 29.700 0.054 0.000 0.772 127 E HN 0.851 nan 8.360 nan 0.000 0.479 128 G N 1.302 110.173 108.800 0.119 0.000 2.681 128 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 128 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 128 G C -0.453 174.512 174.900 0.107 0.000 1.353 128 G CA -0.472 44.714 45.100 0.144 0.000 0.872 128 G HN 0.124 nan 8.290 nan 0.000 0.557 129 N N 2.000 120.761 118.700 0.103 0.000 2.444 129 N HA 0.455 5.197 4.740 0.003 0.000 0.255 129 N C -1.819 173.722 175.510 0.051 0.000 1.255 129 N CA -0.416 52.671 53.050 0.062 0.000 0.933 129 N CB 0.275 38.789 38.487 0.044 0.000 1.143 129 N HN 0.522 nan 8.380 nan 0.000 0.453 130 P HA 0.141 nan 4.420 nan 0.000 0.272 130 P C -0.388 176.919 177.300 0.011 0.000 1.223 130 P CA 0.029 63.145 63.100 0.027 0.000 0.784 130 P CB 0.916 32.631 31.700 0.026 0.000 0.923 131 R N 1.826 122.326 120.500 -0.001 0.000 2.410 131 R HA 0.436 4.778 4.340 0.003 0.000 0.288 131 R C -1.526 174.768 176.300 -0.011 0.000 1.051 131 R CA -1.419 54.660 56.100 -0.035 0.000 1.021 131 R CB -0.238 30.041 30.300 -0.035 0.000 1.032 131 R HN 0.505 nan 8.270 nan 0.000 0.481 132 P HA 0.201 nan 4.420 nan 0.000 0.278 132 P C -0.635 176.541 177.300 -0.206 0.000 1.238 132 P CA -0.486 62.517 63.100 -0.161 0.000 0.794 132 P CB 0.963 32.571 31.700 -0.153 0.000 0.955 133 R N -0.063 120.144 120.500 -0.489 0.000 2.519 133 R HA 0.403 4.745 4.340 0.003 0.000 0.375 133 R C -0.829 175.064 176.300 -0.678 0.000 0.926 133 R CA -0.352 55.504 56.100 -0.407 0.000 1.166 133 R CB 0.166 30.289 30.300 -0.296 0.000 1.626 133 R HN 0.184 nan 8.270 nan 0.000 0.529 134 V N 1.477 120.768 119.914 -1.037 0.000 2.686 134 V HA 0.591 4.713 4.120 0.003 0.000 0.306 134 V C -1.345 174.131 176.094 -1.030 0.000 1.065 134 V CA -0.696 61.131 62.300 -0.789 0.000 0.894 134 V CB 1.724 33.236 31.823 -0.519 0.000 1.004 134 V HN 0.100 nan 8.190 nan 0.000 0.424 135 F N 2.113 121.991 119.950 -0.120 0.000 2.569 135 F HA 0.679 5.208 4.527 0.003 0.000 0.312 135 F C 0.235 175.988 175.800 -0.078 0.000 1.109 135 F CA -0.796 57.153 58.000 -0.086 0.000 0.919 135 F CB 2.086 41.046 39.000 -0.067 0.000 1.211 135 F HN 0.265 nan 8.300 nan 0.000 0.446 136 R N 2.249 122.799 120.500 0.084 0.000 2.428 136 R HA 0.675 5.017 4.340 0.003 0.000 0.294 136 R C -1.320 175.048 176.300 0.113 0.000 1.000 136 R CA -0.907 55.219 56.100 0.044 0.000 0.960 136 R CB 1.139 31.410 30.300 -0.049 0.000 1.076 136 R HN 0.430 nan 8.270 nan 0.000 0.475 137 L N 5.120 126.440 121.223 0.162 0.000 2.502 137 L HA 0.281 4.623 4.340 0.003 0.000 0.247 137 L C -1.711 175.242 176.870 0.138 0.000 1.180 137 L CA -1.609 53.301 54.840 0.116 0.000 0.956 137 L CB 1.349 43.448 42.059 0.067 0.000 1.282 137 L HN 0.466 nan 8.230 nan 0.000 0.470 138 P HA -0.175 nan 4.420 nan 0.000 0.216 138 P C 0.891 178.170 177.300 -0.035 0.000 1.150 138 P CA 1.238 64.431 63.100 0.154 0.000 0.837 138 P CB 0.524 32.316 31.700 0.153 0.000 0.786 139 E N -0.300 119.892 120.200 -0.013 0.000 2.333 139 E HA -0.127 4.224 4.350 0.003 0.000 0.198 139 E C 1.149 177.710 176.600 -0.065 0.000 1.007 139 E CA 1.009 57.389 56.400 -0.033 0.000 0.845 139 E CB -0.538 29.154 29.700 -0.014 0.000 0.766 139 E HN 0.385 nan 8.360 nan 0.000 0.507 140 D N -0.525 119.823 120.400 -0.086 0.000 2.433 140 D HA 0.027 4.669 4.640 0.003 0.000 0.211 140 D C -0.264 175.923 176.300 -0.188 0.000 1.114 140 D CA 0.014 53.957 54.000 -0.095 0.000 0.837 140 D CB 0.391 41.163 40.800 -0.047 0.000 0.984 140 D HN 0.048 nan 8.370 nan 0.000 0.505 141 Q N 0.064 119.624 119.800 -0.400 0.000 2.435 141 Q HA -0.183 4.159 4.340 0.003 0.000 0.312 141 Q C -0.371 175.367 176.000 -0.436 0.000 1.333 141 Q CA 0.572 55.829 55.803 -0.911 0.000 0.883 141 Q CB -1.309 27.059 28.738 -0.618 0.000 1.170 141 Q HN 0.351 nan 8.270 nan 0.000 0.443 142 A N -0.578 122.198 122.820 -0.074 0.000 2.479 142 A HA 0.905 5.227 4.320 0.003 0.000 0.296 142 A C -0.718 176.996 177.584 0.215 0.000 1.121 142 A CA -0.519 51.577 52.037 0.098 0.000 0.743 142 A CB 2.093 21.107 19.000 0.024 0.000 1.323 142 A HN 0.109 nan 8.150 nan 0.000 0.415 143 V N 0.866 120.839 119.914 0.098 0.000 2.876 143 V HA 0.507 4.629 4.120 0.003 0.000 0.312 143 V C -0.868 175.243 176.094 0.028 0.000 1.085 143 V CA -0.284 62.034 62.300 0.030 0.000 0.945 143 V CB 1.913 33.677 31.823 -0.098 0.000 1.017 143 V HN 0.736 nan 8.190 nan 0.000 0.428 144 I N 3.894 124.505 120.570 0.069 0.000 2.406 144 I HA 0.486 4.658 4.170 0.003 0.000 0.290 144 I C -0.522 175.663 176.117 0.114 0.000 0.999 144 I CA -0.383 60.973 61.300 0.093 0.000 1.124 144 I CB 1.915 39.979 38.000 0.108 0.000 1.289 144 I HN 0.897 nan 8.210 nan 0.000 0.441 145 N N 4.887 123.618 118.700 0.052 0.000 2.240 145 N HA 0.631 5.373 4.740 0.003 0.000 0.302 145 N C -0.710 174.812 175.510 0.019 0.000 1.106 145 N CA -1.071 51.972 53.050 -0.011 0.000 0.778 145 N CB 1.570 40.045 38.487 -0.020 0.000 1.431 145 N HN 0.591 nan 8.380 nan 0.000 0.479 146 R N 1.028 121.510 120.500 -0.030 0.000 2.718 146 R HA 0.247 4.589 4.340 0.003 0.000 0.307 146 R C -0.565 175.729 176.300 -0.009 0.000 1.244 146 R CA -0.676 55.425 56.100 0.002 0.000 1.348 146 R CB -0.841 29.482 30.300 0.038 0.000 1.304 146 R HN 0.562 nan 8.270 nan 0.000 0.663 147 Y N 1.578 121.886 120.300 0.012 0.000 2.165 147 Y HA -0.140 4.412 4.550 0.003 0.000 0.286 147 Y C 1.911 177.822 175.900 0.018 0.000 1.155 147 Y CA 1.973 60.090 58.100 0.028 0.000 1.164 147 Y CB 0.150 38.650 38.460 0.067 0.000 0.978 147 Y HN 0.723 nan 8.280 nan 0.000 0.513 148 G N -0.676 108.197 108.800 0.121 0.000 2.248 148 G HA2 -0.320 3.642 3.960 0.003 0.000 0.263 148 G HA3 -0.320 3.642 3.960 0.003 0.000 0.263 148 G C 0.152 175.123 174.900 0.119 0.000 1.082 148 G CA -0.044 45.057 45.100 0.003 0.000 0.863 148 G HN 0.548 nan 8.290 nan 0.000 0.495 149 F N -1.297 118.720 119.950 0.112 0.000 3.039 149 F HA -0.251 4.278 4.527 0.003 0.000 0.287 149 F C 1.169 177.003 175.800 0.056 0.000 0.956 149 F CA 0.242 58.277 58.000 0.059 0.000 0.971 149 F CB -1.566 37.460 39.000 0.043 0.000 0.943 149 F HN 0.717 nan 8.300 nan 0.000 0.766 150 N N 1.484 120.327 118.700 0.237 0.000 2.447 150 N HA 0.210 4.952 4.740 0.003 0.000 0.263 150 N C -0.332 175.289 175.510 0.186 0.000 1.226 150 N CA 0.552 53.706 53.050 0.173 0.000 0.906 150 N CB 1.931 40.507 38.487 0.148 0.000 1.060 150 N HN 0.279 nan 8.380 nan 0.000 0.468 151 S N 1.182 116.979 115.700 0.161 0.000 2.543 151 S HA 0.212 4.684 4.470 0.003 0.000 0.271 151 S C 0.104 174.751 174.600 0.079 0.000 1.148 151 S CA -0.754 57.534 58.200 0.148 0.000 0.914 151 S CB 0.619 63.855 63.200 0.061 0.000 1.096 151 S HN 0.640 nan 8.310 nan 0.000 0.471 152 H N 2.640 121.620 119.070 -0.149 0.000 2.545 152 H HA 0.256 4.814 4.556 0.003 0.000 0.282 152 H C 1.369 176.649 175.328 -0.080 0.000 1.020 152 H CA 0.291 56.219 56.048 -0.201 0.000 1.243 152 H CB 0.180 29.778 29.762 -0.274 0.000 1.377 152 H HN 1.027 nan 8.280 nan 0.000 0.581 153 G N -0.112 108.731 108.800 0.071 0.000 2.730 153 G HA2 -0.236 3.726 3.960 0.003 0.000 0.686 153 G HA3 -0.236 3.726 3.960 0.003 0.000 0.686 153 G C 0.415 175.324 174.900 0.014 0.000 1.343 153 G CA -0.305 44.806 45.100 0.019 0.000 0.826 153 G HN 0.180 nan 8.290 nan 0.000 0.582 154 L N 0.505 121.718 121.223 -0.016 0.000 2.012 154 L HA -0.113 4.229 4.340 0.003 0.000 0.210 154 L C 3.212 180.075 176.870 -0.011 0.000 1.073 154 L CA 2.409 57.234 54.840 -0.026 0.000 0.748 154 L CB -0.693 41.340 42.059 -0.043 0.000 0.891 154 L HN 0.766 nan 8.230 nan 0.000 0.431 155 S N -0.451 115.258 115.700 0.015 0.000 2.359 155 S HA -0.169 4.303 4.470 0.003 0.000 0.224 155 S C 1.986 176.682 174.600 0.160 0.000 1.035 155 S CA 1.529 59.770 58.200 0.068 0.000 1.018 155 S CB -0.196 63.062 63.200 0.098 0.000 0.876 155 S HN 0.177 nan 8.310 nan 0.000 0.448 156 V N 1.463 121.447 119.914 0.115 0.000 2.287 156 V HA -0.138 3.984 4.120 0.003 0.000 0.248 156 V C 2.507 178.668 176.094 0.112 0.000 1.053 156 V CA 1.945 64.315 62.300 0.117 0.000 1.027 156 V CB -0.705 31.154 31.823 0.059 0.000 0.646 156 V HN 0.450 nan 8.190 nan 0.000 0.447 157 V N -0.120 119.837 119.914 0.073 0.000 2.343 157 V HA -0.274 3.848 4.120 0.003 0.000 0.247 157 V C 2.456 178.549 176.094 -0.003 0.000 1.051 157 V CA 2.192 64.516 62.300 0.039 0.000 1.036 157 V CB -0.649 31.182 31.823 0.013 0.000 0.654 157 V HN 0.690 nan 8.190 nan 0.000 0.451 158 E N 0.133 120.302 120.200 -0.052 0.000 2.049 158 E HA -0.313 4.039 4.350 0.003 0.000 0.198 158 E C 2.127 178.621 176.600 -0.176 0.000 1.007 158 E CA 2.367 58.676 56.400 -0.153 0.000 0.809 158 E CB -0.203 29.337 29.700 -0.266 0.000 0.749 158 E HN 0.801 nan 8.360 nan 0.000 0.450 159 H N -0.525 118.541 119.070 -0.007 0.000 2.389 159 H HA -0.004 4.554 4.556 0.003 0.000 0.299 159 H C 2.325 177.652 175.328 -0.001 0.000 1.081 159 H CA 1.579 57.623 56.048 -0.007 0.000 1.345 159 H CB -0.055 29.700 29.762 -0.012 0.000 1.393 159 H HN 0.070 nan 8.280 nan 0.000 0.520 160 R N 0.558 121.123 120.500 0.108 0.000 2.083 160 R HA -0.119 4.223 4.340 0.003 0.000 0.237 160 R C 1.894 178.217 176.300 0.037 0.000 1.137 160 R CA 1.328 57.467 56.100 0.065 0.000 0.951 160 R CB -0.193 30.143 30.300 0.060 0.000 0.851 160 R HN 0.299 nan 8.270 nan 0.000 0.434 161 L N -0.351 120.881 121.223 0.015 0.000 2.109 161 L HA -0.092 4.250 4.340 0.003 0.000 0.207 161 L C 2.571 179.447 176.870 0.009 0.000 1.086 161 L CA 1.085 55.928 54.840 0.005 0.000 0.760 161 L CB -0.378 41.672 42.059 -0.014 0.000 0.910 161 L HN 0.196 nan 8.230 nan 0.000 0.437 162 R N 0.237 120.736 120.500 -0.002 0.000 2.127 162 R HA -0.148 4.194 4.340 0.003 0.000 0.238 162 R C 2.344 178.661 176.300 0.028 0.000 1.134 162 R CA 1.299 57.402 56.100 0.005 0.000 0.975 162 R CB -0.420 29.872 30.300 -0.013 0.000 0.865 162 R HN 0.337 nan 8.270 nan 0.000 0.447 163 A N 1.606 124.450 122.820 0.039 0.000 2.125 163 A HA -0.165 4.157 4.320 0.003 0.000 0.219 163 A C 1.621 179.224 177.584 0.032 0.000 1.156 163 A CA 1.316 53.376 52.037 0.039 0.000 0.671 163 A CB -0.237 18.787 19.000 0.041 0.000 0.794 163 A HN 0.437 nan 8.150 nan 0.000 0.459 164 R N -1.264 119.256 120.500 0.032 0.000 2.616 164 R HA 0.303 4.645 4.340 0.003 0.000 0.427 164 R C 1.204 177.523 176.300 0.031 0.000 1.030 164 R CA 0.304 56.424 56.100 0.033 0.000 1.133 164 R CB -0.536 29.789 30.300 0.042 0.000 1.444 164 R HN 0.435 nan 8.270 nan 0.000 0.578 165 Q N 1.105 120.922 119.800 0.029 0.000 2.096 165 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 165 Q C 1.288 177.304 176.000 0.025 0.000 0.982 165 Q CA 1.747 57.568 55.803 0.030 0.000 0.850 165 Q CB 0.216 28.977 28.738 0.039 0.000 0.901 165 Q HN 0.365 nan 8.270 nan 0.000 0.422 166 Q N 0.379 120.192 119.800 0.023 0.000 2.123 166 Q HA -0.125 4.217 4.340 0.003 0.000 0.199 166 Q C 1.798 177.801 176.000 0.005 0.000 0.966 166 Q CA 1.192 57.003 55.803 0.014 0.000 0.845 166 Q CB -0.237 28.510 28.738 0.015 0.000 0.907 166 Q HN 0.373 nan 8.270 nan 0.000 0.439 167 K N 0.767 121.173 120.400 0.010 0.000 2.063 167 K HA -0.252 4.070 4.320 0.003 0.000 0.208 167 K C 2.065 178.662 176.600 -0.006 0.000 1.048 167 K CA 1.593 57.883 56.287 0.006 0.000 0.928 167 K CB 0.138 32.651 32.500 0.022 0.000 0.713 167 K HN -0.034 nan 8.250 nan 0.000 0.442 168 Q N 0.514 120.318 119.800 0.007 0.000 2.079 168 Q HA -0.056 4.286 4.340 0.003 0.000 0.200 168 Q C 1.760 177.737 176.000 -0.038 0.000 0.974 168 Q CA 1.904 57.705 55.803 -0.003 0.000 0.840 168 Q CB -0.387 28.366 28.738 0.025 0.000 0.898 168 Q HN 0.413 nan 8.270 nan 0.000 0.430 169 A N 0.621 123.426 122.820 -0.025 0.000 1.908 169 A HA -0.249 4.073 4.320 0.003 0.000 0.218 169 A C 1.980 179.538 177.584 -0.044 0.000 1.181 169 A CA 1.903 53.920 52.037 -0.033 0.000 0.627 169 A CB -0.473 18.514 19.000 -0.022 0.000 0.818 169 A HN 0.406 nan 8.150 nan 0.000 0.445 170 K N -0.636 119.738 120.400 -0.042 0.000 2.062 170 K HA 0.047 4.369 4.320 0.003 0.000 0.205 170 K C 1.905 178.457 176.600 -0.081 0.000 1.051 170 K CA 1.099 57.357 56.287 -0.049 0.000 0.941 170 K CB -0.349 32.129 32.500 -0.036 0.000 0.719 170 K HN 0.452 nan 8.250 nan 0.000 0.440 171 L N 0.791 121.944 121.223 -0.116 0.000 2.012 171 L HA -0.223 4.119 4.340 0.003 0.000 0.210 171 L C 2.480 179.223 176.870 -0.212 0.000 1.073 171 L CA 1.478 56.191 54.840 -0.212 0.000 0.748 171 L CB -0.829 41.031 42.059 -0.332 0.000 0.891 171 L HN 0.216 nan 8.230 nan 0.000 0.431 172 T N -1.068 113.385 114.554 -0.168 0.000 2.652 172 T HA -0.270 4.082 4.350 0.003 0.000 0.267 172 T C 1.776 176.417 174.700 -0.098 0.000 1.039 172 T CA 1.784 63.787 62.100 -0.162 0.000 1.153 172 T CB -0.227 68.553 68.868 -0.146 0.000 0.863 172 T HN 0.262 nan 8.240 nan 0.000 0.428 173 E N 1.402 121.566 120.200 -0.059 0.000 2.160 173 E HA -0.159 4.193 4.350 0.003 0.000 0.195 173 E C 1.745 178.319 176.600 -0.043 0.000 0.991 173 E CA 1.156 57.536 56.400 -0.033 0.000 0.810 173 E CB -0.377 29.307 29.700 -0.028 0.000 0.742 173 E HN 0.342 nan 8.360 nan 0.000 0.466 174 D N -1.157 119.203 120.400 -0.067 0.000 2.363 174 D HA 0.028 4.670 4.640 0.003 0.000 0.226 174 D C 0.484 176.746 176.300 -0.064 0.000 1.020 174 D CA 0.948 54.911 54.000 -0.062 0.000 0.892 174 D CB 0.137 40.892 40.800 -0.076 0.000 0.900 174 D HN 0.390 nan 8.370 nan 0.000 0.531 175 G N 0.881 109.629 108.800 -0.085 0.000 2.140 175 G HA2 -0.236 3.726 3.960 0.003 0.000 0.211 175 G HA3 -0.236 3.726 3.960 0.003 0.000 0.211 175 G C 0.243 175.077 174.900 -0.109 0.000 1.013 175 G CA -0.289 44.761 45.100 -0.083 0.000 0.705 175 G HN 0.333 nan 8.290 nan 0.000 0.508 176 L N 0.671 121.781 121.223 -0.188 0.000 2.556 176 L HA 0.326 4.668 4.340 0.003 0.000 0.243 176 L C -2.322 174.438 176.870 -0.183 0.000 1.331 176 L CA -1.957 52.763 54.840 -0.201 0.000 0.927 176 L CB 1.716 43.452 42.059 -0.539 0.000 1.219 176 L HN -0.079 nan 8.230 nan 0.000 0.490 177 P HA 0.168 nan 4.420 nan 0.000 0.274 177 P C -0.936 176.442 177.300 0.131 0.000 1.246 177 P CA -0.396 62.583 63.100 -0.201 0.000 0.795 177 P CB 0.965 32.316 31.700 -0.581 0.000 1.006 178 L N 1.068 122.296 121.223 0.008 0.000 2.356 178 L HA 0.755 5.097 4.340 0.003 0.000 0.277 178 L C -0.185 176.523 176.870 -0.271 0.000 0.996 178 L CA -0.180 54.660 54.840 -0.000 0.000 0.822 178 L CB 1.124 43.189 42.059 0.011 0.000 1.256 178 L HN 0.455 nan 8.230 nan 0.000 0.413 179 G N 3.880 112.402 108.800 -0.464 0.000 2.400 179 G HA2 0.626 4.588 3.960 0.003 0.000 0.333 179 G HA3 0.626 4.588 3.960 0.003 0.000 0.333 179 G C -1.610 173.001 174.900 -0.482 0.000 1.143 179 G CA -0.522 43.904 45.100 -1.123 0.000 0.914 179 G HN 0.501 nan 8.290 nan 0.000 0.480 180 V N 2.584 122.276 119.914 -0.370 0.000 2.483 180 V HA 0.331 4.453 4.120 0.003 0.000 0.297 180 V C -0.543 175.508 176.094 -0.071 0.000 1.027 180 V CA -1.233 60.969 62.300 -0.163 0.000 0.855 180 V CB 1.603 33.358 31.823 -0.114 0.000 0.995 180 V HN 0.750 nan 8.190 nan 0.000 0.424 181 N N 5.352 124.026 118.700 -0.043 0.000 2.422 181 N HA 0.478 5.220 4.740 0.003 0.000 0.266 181 N C -1.080 174.419 175.510 -0.019 0.000 1.007 181 N CA -0.318 52.742 53.050 0.017 0.000 0.941 181 N CB 1.376 39.883 38.487 0.034 0.000 1.115 181 N HN 0.610 nan 8.380 nan 0.000 0.492 182 L N 2.287 123.530 121.223 0.034 0.000 2.295 182 L HA 0.596 4.938 4.340 0.003 0.000 0.285 182 L C 1.190 178.045 176.870 -0.024 0.000 1.035 182 L CA -0.785 54.058 54.840 0.005 0.000 0.806 182 L CB 1.695 43.831 42.059 0.127 0.000 1.214 182 L HN 0.496 nan 8.230 nan 0.000 0.426 183 G N 2.141 110.721 108.800 -0.367 0.000 3.016 183 G HA2 0.711 4.673 3.960 0.003 0.000 0.270 183 G HA3 0.711 4.673 3.960 0.003 0.000 0.270 183 G C -1.349 173.129 174.900 -0.702 0.000 1.352 183 G CA -0.559 44.117 45.100 -0.707 0.000 1.060 183 G HN 0.624 nan 8.290 nan 0.000 0.538 184 K N -1.039 119.054 120.400 -0.513 0.000 2.435 184 K HA 0.477 4.799 4.320 0.003 0.000 0.251 184 K C -0.805 175.756 176.600 -0.065 0.000 0.954 184 K CA -0.852 55.227 56.287 -0.346 0.000 0.820 184 K CB 1.862 34.159 32.500 -0.339 0.000 1.292 184 K HN 0.379 nan 8.250 nan 0.000 0.436 185 N N 1.425 120.087 118.700 -0.064 0.000 2.479 185 N HA -0.011 4.731 4.740 0.003 0.000 0.257 185 N C 0.514 176.066 175.510 0.069 0.000 1.232 185 N CA -0.220 52.840 53.050 0.018 0.000 0.920 185 N CB 1.025 39.506 38.487 -0.010 0.000 1.105 185 N HN 0.703 nan 8.380 nan 0.000 0.444 186 K N 0.486 120.943 120.400 0.095 0.000 2.074 186 K HA -0.180 4.142 4.320 0.003 0.000 0.209 186 K C 1.130 177.763 176.600 0.054 0.000 1.048 186 K CA 1.696 58.034 56.287 0.084 0.000 0.926 186 K CB -0.090 32.456 32.500 0.076 0.000 0.713 186 K HN 0.768 nan 8.250 nan 0.000 0.444 187 T N -1.747 112.831 114.554 0.040 0.000 3.163 187 T HA 0.110 4.462 4.350 0.003 0.000 0.252 187 T C 0.524 175.237 174.700 0.022 0.000 1.056 187 T CA -0.320 61.797 62.100 0.029 0.000 0.947 187 T CB 0.318 69.200 68.868 0.023 0.000 1.016 187 T HN 0.092 nan 8.240 nan 0.000 0.554 188 S N 0.358 116.070 115.700 0.020 0.000 2.562 188 S HA 0.231 4.703 4.470 0.003 0.000 0.281 188 S C 1.175 175.788 174.600 0.021 0.000 1.333 188 S CA -0.644 57.563 58.200 0.011 0.000 1.052 188 S CB 0.765 63.961 63.200 -0.006 0.000 0.884 188 S HN 0.219 nan 8.310 nan 0.000 0.506 189 V N 2.985 122.910 119.914 0.018 0.000 3.354 189 V HA 0.201 4.323 4.120 0.003 0.000 0.258 189 V C 0.557 176.668 176.094 0.029 0.000 1.159 189 V CA 0.756 63.070 62.300 0.023 0.000 1.125 189 V CB -0.163 31.671 31.823 0.018 0.000 0.774 189 V HN 0.854 nan 8.190 nan 0.000 0.464 190 D N -0.253 120.163 120.400 0.027 0.000 2.375 190 D HA 0.493 5.135 4.640 0.003 0.000 0.259 190 D C 0.880 177.208 176.300 0.047 0.000 1.235 190 D CA 0.368 54.390 54.000 0.037 0.000 0.924 190 D CB 1.600 42.417 40.800 0.028 0.000 1.143 190 D HN 0.061 nan 8.370 nan 0.000 0.529 191 A N 3.156 126.024 122.820 0.080 0.000 1.883 191 A HA -0.088 4.234 4.320 0.003 0.000 0.217 191 A C 2.153 179.863 177.584 0.211 0.000 1.186 191 A CA 2.042 54.158 52.037 0.132 0.000 0.624 191 A CB -0.568 18.554 19.000 0.204 0.000 0.822 191 A HN 0.590 nan 8.150 nan 0.000 0.444 192 A N -0.550 122.386 122.820 0.192 0.000 1.940 192 A HA -0.198 4.124 4.320 0.003 0.000 0.219 192 A C 1.977 179.650 177.584 0.149 0.000 1.176 192 A CA 2.297 54.452 52.037 0.197 0.000 0.631 192 A CB -0.479 18.587 19.000 0.110 0.000 0.814 192 A HN 0.562 nan 8.150 nan 0.000 0.446 193 E N 0.377 120.625 120.200 0.081 0.000 2.106 193 E HA -0.143 4.208 4.350 0.003 0.000 0.192 193 E C 1.359 177.963 176.600 0.007 0.000 0.984 193 E CA 1.445 57.870 56.400 0.041 0.000 0.806 193 E CB -0.308 29.405 29.700 0.022 0.000 0.750 193 E HN 0.538 nan 8.360 nan 0.000 0.458 194 D N -0.724 119.650 120.400 -0.043 0.000 2.104 194 D HA -0.190 4.452 4.640 0.003 0.000 0.194 194 D C 1.660 177.843 176.300 -0.194 0.000 0.994 194 D CA 1.357 55.257 54.000 -0.167 0.000 0.830 194 D CB -0.409 40.209 40.800 -0.304 0.000 0.959 194 D HN 0.354 nan 8.370 nan 0.000 0.452 195 Y N 0.801 121.098 120.300 -0.006 0.000 2.242 195 Y HA -0.078 4.474 4.550 0.003 0.000 0.291 195 Y C 2.455 178.352 175.900 -0.005 0.000 1.137 195 Y CA 0.922 59.017 58.100 -0.008 0.000 1.181 195 Y CB -0.389 38.075 38.460 0.006 0.000 0.989 195 Y HN -0.072 nan 8.280 nan 0.000 0.527 196 A N 0.454 123.359 122.820 0.142 0.000 1.883 196 A HA -0.263 4.059 4.320 0.003 0.000 0.217 196 A C 2.015 179.622 177.584 0.038 0.000 1.186 196 A CA 2.083 54.167 52.037 0.078 0.000 0.624 196 A CB -0.694 18.343 19.000 0.060 0.000 0.822 196 A HN 0.530 nan 8.150 nan 0.000 0.444 197 E N -0.819 119.388 120.200 0.012 0.000 2.085 197 E HA -0.129 4.223 4.350 0.003 0.000 0.194 197 E C 2.168 178.757 176.600 -0.018 0.000 0.994 197 E CA 0.804 57.196 56.400 -0.012 0.000 0.801 197 E CB -0.419 29.262 29.700 -0.032 0.000 0.743 197 E HN 0.622 nan 8.360 nan 0.000 0.453 198 G N 0.950 109.737 108.800 -0.021 0.000 2.446 198 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 198 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 198 G C 1.748 176.653 174.900 0.008 0.000 1.168 198 G CA 0.981 46.071 45.100 -0.017 0.000 0.771 198 G HN 0.134 nan 8.290 nan 0.000 0.551 199 V N 0.697 120.633 119.914 0.037 0.000 2.287 199 V HA -0.207 3.915 4.120 0.003 0.000 0.248 199 V C 2.935 179.039 176.094 0.017 0.000 1.053 199 V CA 2.157 64.480 62.300 0.038 0.000 1.027 199 V CB -0.510 31.345 31.823 0.053 0.000 0.646 199 V HN 0.323 nan 8.190 nan 0.000 0.447 200 R N -0.562 119.943 120.500 0.008 0.000 2.096 200 R HA -0.102 4.240 4.340 0.003 0.000 0.235 200 R C 2.176 178.461 176.300 -0.025 0.000 1.127 200 R CA 1.479 57.575 56.100 -0.007 0.000 0.968 200 R CB -0.393 29.902 30.300 -0.008 0.000 0.861 200 R HN 0.436 nan 8.270 nan 0.000 0.440 201 V N 0.599 120.494 119.914 -0.031 0.000 2.379 201 V HA -0.086 4.035 4.120 0.003 0.000 0.243 201 V C 1.994 178.054 176.094 -0.056 0.000 1.035 201 V CA 1.340 63.609 62.300 -0.053 0.000 1.035 201 V CB -0.104 31.685 31.823 -0.056 0.000 0.673 201 V HN 0.247 nan 8.190 nan 0.000 0.457 202 L N -0.235 120.965 121.223 -0.039 0.000 2.609 202 L HA 0.283 4.625 4.340 0.003 0.000 0.230 202 L C 2.492 179.354 176.870 -0.014 0.000 1.087 202 L CA 0.803 55.621 54.840 -0.036 0.000 0.874 202 L CB -0.700 41.334 42.059 -0.042 0.000 1.114 202 L HN 0.420 nan 8.230 nan 0.000 0.488 203 G N 2.156 110.958 108.800 0.003 0.000 2.513 203 G HA2 -0.234 3.728 3.960 0.003 0.000 0.219 203 G HA3 -0.234 3.728 3.960 0.003 0.000 0.219 203 G C -0.802 174.129 174.900 0.052 0.000 1.160 203 G CA 0.915 46.033 45.100 0.029 0.000 0.767 203 G HN 0.296 nan 8.290 nan 0.000 0.571 204 P HA 0.037 nan 4.420 nan 0.000 0.228 204 P C 1.362 178.767 177.300 0.176 0.000 1.151 204 P CA 0.730 63.896 63.100 0.111 0.000 0.770 204 P CB -0.025 31.629 31.700 -0.077 0.000 0.786 205 L N -2.858 118.405 121.223 0.067 0.000 2.693 205 L HA 0.323 4.665 4.340 0.003 0.000 0.235 205 L C 0.899 177.775 176.870 0.009 0.000 1.127 205 L CA -0.325 54.541 54.840 0.044 0.000 0.914 205 L CB 0.083 42.142 42.059 -0.000 0.000 1.193 205 L HN -0.168 nan 8.230 nan 0.000 0.502 206 A N -0.973 121.850 122.820 0.004 0.000 2.355 206 A HA 0.410 4.732 4.320 0.003 0.000 0.324 206 A C 0.055 177.619 177.584 -0.033 0.000 1.117 206 A CA -0.543 51.465 52.037 -0.050 0.000 0.785 206 A CB 0.937 19.894 19.000 -0.072 0.000 1.254 206 A HN 0.015 nan 8.150 nan 0.000 0.453 207 D N -0.366 119.973 120.400 -0.102 0.000 2.162 207 D HA 0.070 4.712 4.640 0.003 0.000 0.203 207 D C -0.084 176.295 176.300 0.131 0.000 0.967 207 D CA 2.044 55.990 54.000 -0.089 0.000 0.840 207 D CB 0.066 40.619 40.800 -0.412 0.000 0.972 207 D HN 0.662 nan 8.370 nan 0.000 0.482 208 Y N -1.241 119.085 120.300 0.043 0.000 2.562 208 Y HA 0.604 5.156 4.550 0.003 0.000 0.345 208 Y C -1.358 174.585 175.900 0.071 0.000 1.045 208 Y CA -1.310 56.838 58.100 0.080 0.000 1.028 208 Y CB 0.989 39.514 38.460 0.108 0.000 1.297 208 Y HN -0.346 nan 8.280 nan 0.000 0.463 209 L N 3.361 124.731 121.223 0.245 0.000 2.334 209 L HA 0.748 5.090 4.340 0.003 0.000 0.273 209 L C -0.981 176.042 176.870 0.254 0.000 1.013 209 L CA -1.474 53.461 54.840 0.158 0.000 0.816 209 L CB 2.098 44.221 42.059 0.107 0.000 1.278 209 L HN 0.603 nan 8.230 nan 0.000 0.431 210 V N 3.058 123.091 119.914 0.198 0.000 2.384 210 V HA 0.254 4.376 4.120 0.003 0.000 0.287 210 V C 0.023 176.192 176.094 0.125 0.000 1.020 210 V CA -0.737 61.675 62.300 0.186 0.000 0.850 210 V CB 1.764 33.716 31.823 0.214 0.000 0.987 210 V HN 0.399 nan 8.190 nan 0.000 0.436 211 V N 4.461 124.414 119.914 0.064 0.000 2.352 211 V HA 0.172 4.294 4.120 0.003 0.000 0.253 211 V C 0.586 176.677 176.094 -0.005 0.000 1.083 211 V CA -0.269 62.008 62.300 -0.038 0.000 0.993 211 V CB 0.495 32.199 31.823 -0.199 0.000 1.111 211 V HN 0.879 nan 8.190 nan 0.000 0.490 212 N N 4.566 123.346 118.700 0.134 0.000 2.415 212 N HA 0.080 4.822 4.740 0.003 0.000 0.250 212 N C 0.033 175.680 175.510 0.229 0.000 1.127 212 N CA 0.079 53.246 53.050 0.196 0.000 0.945 212 N CB 1.511 40.159 38.487 0.268 0.000 1.196 212 N HN 0.381 nan 8.380 nan 0.000 0.499 213 V N 2.809 122.790 119.914 0.112 0.000 3.121 213 V HA 0.194 4.316 4.120 0.003 0.000 0.344 213 V C 0.674 176.837 176.094 0.114 0.000 1.390 213 V CA 0.598 62.962 62.300 0.105 0.000 1.177 213 V CB -0.688 31.129 31.823 -0.010 0.000 1.163 213 V HN 0.739 nan 8.190 nan 0.000 0.484 214 S N -1.682 114.101 115.700 0.137 0.000 2.780 214 S HA 0.232 4.704 4.470 0.003 0.000 0.248 214 S C 0.763 175.413 174.600 0.083 0.000 1.036 214 S CA 0.293 58.550 58.200 0.095 0.000 1.061 214 S CB 0.265 63.513 63.200 0.080 0.000 1.037 214 S HN 0.450 nan 8.310 nan 0.000 0.584 215 S N 4.118 119.876 115.700 0.097 0.000 2.525 215 S HA 0.232 4.704 4.470 0.003 0.000 0.285 215 S C -1.461 173.107 174.600 -0.054 0.000 1.283 215 S CA -0.904 57.282 58.200 -0.022 0.000 1.072 215 S CB 0.727 63.764 63.200 -0.271 0.000 0.867 215 S HN 0.275 nan 8.310 nan 0.000 0.492 216 P HA 0.122 nan 4.420 nan 0.000 0.249 216 P C -0.070 177.193 177.300 -0.062 0.000 1.229 216 P CA 0.311 63.391 63.100 -0.034 0.000 0.788 216 P CB 0.037 31.730 31.700 -0.012 0.000 1.072 217 N N -0.759 117.863 118.700 -0.130 0.000 2.204 217 N HA 0.080 4.822 4.740 0.003 0.000 0.219 217 N C -0.231 175.176 175.510 -0.171 0.000 1.151 217 N CA 0.309 53.279 53.050 -0.134 0.000 0.867 217 N CB 0.727 39.138 38.487 -0.127 0.000 1.043 217 N HN 0.002 nan 8.380 nan 0.000 0.516 218 T N 0.620 115.067 114.554 -0.179 0.000 2.809 218 T HA 0.492 4.844 4.350 0.003 0.000 0.284 218 T C -0.059 174.629 174.700 -0.021 0.000 0.992 218 T CA -0.630 61.409 62.100 -0.102 0.000 0.957 218 T CB 2.089 70.888 68.868 -0.115 0.000 0.942 218 T HN 0.135 nan 8.240 nan 0.000 0.439 219 A N 2.041 124.863 122.820 0.003 0.000 2.548 219 A HA 0.506 4.828 4.320 0.003 0.000 0.247 219 A C 1.624 179.228 177.584 0.034 0.000 1.067 219 A CA 0.614 52.661 52.037 0.016 0.000 0.757 219 A CB -0.824 18.187 19.000 0.018 0.000 0.996 219 A HN 1.704 nan 8.150 nan 0.000 0.504 220 G N 1.281 110.101 108.800 0.033 0.000 2.184 220 G HA2 -0.287 3.675 3.960 0.003 0.000 0.264 220 G HA3 -0.287 3.675 3.960 0.003 0.000 0.264 220 G C 0.844 175.782 174.900 0.064 0.000 0.975 220 G CA 0.801 45.928 45.100 0.045 0.000 0.642 220 G HN 1.327 nan 8.290 nan 0.000 0.536 221 L N 0.355 121.623 121.223 0.075 0.000 2.046 221 L HA 0.204 4.546 4.340 0.003 0.000 0.208 221 L C 2.777 179.706 176.870 0.098 0.000 1.077 221 L CA 2.657 57.568 54.840 0.118 0.000 0.747 221 L CB -0.343 41.802 42.059 0.144 0.000 0.896 221 L HN 0.352 nan 8.230 nan 0.000 0.432 222 R N -0.875 119.664 120.500 0.065 0.000 2.237 222 R HA -0.079 4.263 4.340 0.003 0.000 0.219 222 R C 2.338 178.663 176.300 0.042 0.000 1.080 222 R CA 1.037 57.168 56.100 0.052 0.000 0.995 222 R CB -0.400 29.922 30.300 0.036 0.000 0.875 222 R HN 0.612 nan 8.270 nan 0.000 0.462 223 S N 0.667 116.393 115.700 0.043 0.000 2.474 223 S HA -0.059 4.413 4.470 0.003 0.000 0.235 223 S C 1.795 176.417 174.600 0.036 0.000 0.997 223 S CA 0.723 58.945 58.200 0.036 0.000 0.949 223 S CB -0.238 62.984 63.200 0.036 0.000 0.766 223 S HN 0.273 nan 8.310 nan 0.000 0.517 224 L N 0.555 121.806 121.223 0.047 0.000 2.551 224 L HA 0.035 4.377 4.340 0.003 0.000 0.228 224 L C 2.646 179.522 176.870 0.010 0.000 1.153 224 L CA 0.675 55.535 54.840 0.034 0.000 0.851 224 L CB -0.558 41.532 42.059 0.051 0.000 0.959 224 L HN 0.403 nan 8.230 nan 0.000 0.451 225 Q N 0.223 120.033 119.800 0.016 0.000 2.378 225 Q HA 0.039 4.381 4.340 0.003 0.000 0.205 225 Q C 1.309 177.313 176.000 0.007 0.000 0.954 225 Q CA 0.277 56.085 55.803 0.008 0.000 0.901 225 Q CB -0.018 28.730 28.738 0.016 0.000 0.981 225 Q HN 0.515 nan 8.270 nan 0.000 0.483 226 G N 0.882 109.688 108.800 0.011 0.000 2.491 226 G HA2 -0.107 3.855 3.960 0.003 0.000 0.238 226 G HA3 -0.107 3.855 3.960 0.003 0.000 0.238 226 G C 0.330 175.233 174.900 0.005 0.000 1.277 226 G CA -0.302 44.804 45.100 0.009 0.000 0.851 226 G HN 0.130 nan 8.290 nan 0.000 0.573 227 K N 1.412 121.814 120.400 0.004 0.000 2.015 227 K HA -0.200 4.122 4.320 0.003 0.000 0.216 227 K C 2.778 179.378 176.600 0.001 0.000 1.052 227 K CA 1.936 58.224 56.287 0.001 0.000 0.937 227 K CB -0.263 32.238 32.500 0.002 0.000 0.719 227 K HN 0.522 nan 8.250 nan 0.000 0.446 228 A N 0.951 123.774 122.820 0.004 0.000 1.873 228 A HA -0.189 4.133 4.320 0.003 0.000 0.215 228 A C 1.926 179.515 177.584 0.007 0.000 1.186 228 A CA 1.742 53.782 52.037 0.006 0.000 0.616 228 A CB -0.534 18.471 19.000 0.008 0.000 0.823 228 A HN 0.476 nan 8.150 nan 0.000 0.442 229 E N -0.875 119.330 120.200 0.009 0.000 2.077 229 E HA -0.197 4.155 4.350 0.003 0.000 0.193 229 E C 1.946 178.547 176.600 0.001 0.000 0.989 229 E CA 1.268 57.675 56.400 0.012 0.000 0.800 229 E CB -0.222 29.490 29.700 0.019 0.000 0.746 229 E HN 0.481 nan 8.360 nan 0.000 0.452 230 L N 1.169 122.388 121.223 -0.007 0.000 2.056 230 L HA -0.153 4.189 4.340 0.003 0.000 0.207 230 L C 2.382 179.239 176.870 -0.021 0.000 1.078 230 L CA 1.639 56.465 54.840 -0.022 0.000 0.749 230 L CB -0.274 41.772 42.059 -0.021 0.000 0.901 230 L HN -0.060 nan 8.230 nan 0.000 0.433 231 R N -0.579 119.915 120.500 -0.011 0.000 2.073 231 R HA -0.216 4.126 4.340 0.003 0.000 0.234 231 R C 2.553 178.850 176.300 -0.005 0.000 1.134 231 R CA 1.787 57.882 56.100 -0.008 0.000 0.952 231 R CB -0.282 30.015 30.300 -0.004 0.000 0.850 231 R HN 0.358 nan 8.270 nan 0.000 0.433 232 R N 0.418 120.919 120.500 0.001 0.000 2.073 232 R HA -0.171 4.171 4.340 0.003 0.000 0.234 232 R C 2.387 178.692 176.300 0.007 0.000 1.134 232 R CA 1.729 57.833 56.100 0.007 0.000 0.952 232 R CB -0.468 29.840 30.300 0.014 0.000 0.850 232 R HN 0.280 nan 8.270 nan 0.000 0.433 233 L N 1.009 122.231 121.223 -0.001 0.000 2.017 233 L HA -0.128 4.214 4.340 0.003 0.000 0.208 233 L C 2.039 178.893 176.870 -0.026 0.000 1.073 233 L CA 1.739 56.572 54.840 -0.011 0.000 0.745 233 L CB -0.351 41.677 42.059 -0.052 0.000 0.894 233 L HN 0.268 nan 8.230 nan 0.000 0.432 234 L N -1.363 119.838 121.223 -0.037 0.000 2.156 234 L HA -0.133 4.209 4.340 0.003 0.000 0.208 234 L C 2.323 179.188 176.870 -0.010 0.000 1.095 234 L CA 1.260 56.080 54.840 -0.033 0.000 0.770 234 L CB -1.114 40.923 42.059 -0.036 0.000 0.914 234 L HN 0.285 nan 8.230 nan 0.000 0.439 235 T N -0.157 114.395 114.554 -0.003 0.000 2.684 235 T HA -0.263 4.089 4.350 0.003 0.000 0.267 235 T C 1.936 176.643 174.700 0.011 0.000 1.036 235 T CA 1.705 63.808 62.100 0.004 0.000 1.148 235 T CB -0.105 68.766 68.868 0.005 0.000 0.863 235 T HN 0.260 nan 8.240 nan 0.000 0.436 236 K N 0.627 121.036 120.400 0.016 0.000 2.026 236 K HA -0.083 4.239 4.320 0.003 0.000 0.208 236 K C 2.260 178.879 176.600 0.031 0.000 1.048 236 K CA 1.095 57.397 56.287 0.026 0.000 0.929 236 K CB -0.379 32.143 32.500 0.037 0.000 0.713 236 K HN 0.113 nan 8.250 nan 0.000 0.439 237 V N 1.814 121.746 119.914 0.030 0.000 2.287 237 V HA -0.279 3.842 4.120 0.003 0.000 0.248 237 V C 2.342 178.455 176.094 0.031 0.000 1.053 237 V CA 1.803 64.124 62.300 0.036 0.000 1.027 237 V CB -0.370 31.464 31.823 0.018 0.000 0.646 237 V HN 0.344 nan 8.190 nan 0.000 0.447 238 L N -0.574 120.661 121.223 0.021 0.000 2.093 238 L HA -0.232 4.109 4.340 0.003 0.000 0.208 238 L C 2.632 179.515 176.870 0.022 0.000 1.085 238 L CA 1.834 56.686 54.840 0.021 0.000 0.755 238 L CB -0.601 41.466 42.059 0.013 0.000 0.904 238 L HN 0.420 nan 8.230 nan 0.000 0.435 239 Q N 0.085 119.897 119.800 0.020 0.000 2.061 239 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 239 Q C 2.097 178.111 176.000 0.023 0.000 0.984 239 Q CA 1.563 57.377 55.803 0.019 0.000 0.846 239 Q CB 0.115 28.863 28.738 0.017 0.000 0.902 239 Q HN 0.432 nan 8.270 nan 0.000 0.421 240 E N 0.248 120.464 120.200 0.027 0.000 2.077 240 E HA -0.200 4.152 4.350 0.003 0.000 0.193 240 E C 2.043 178.661 176.600 0.030 0.000 0.989 240 E CA 0.678 57.094 56.400 0.028 0.000 0.800 240 E CB -0.269 29.451 29.700 0.033 0.000 0.746 240 E HN 0.268 nan 8.360 nan 0.000 0.452 241 R N 1.441 121.962 120.500 0.036 0.000 2.073 241 R HA -0.137 4.205 4.340 0.003 0.000 0.234 241 R C 1.300 177.623 176.300 0.039 0.000 1.134 241 R CA 1.404 57.529 56.100 0.042 0.000 0.952 241 R CB -0.349 29.978 30.300 0.046 0.000 0.850 241 R HN 0.055 nan 8.270 nan 0.000 0.433 242 D N -0.628 119.791 120.400 0.031 0.000 2.263 242 D HA -0.077 4.565 4.640 0.003 0.000 0.208 242 D C 1.478 177.793 176.300 0.026 0.000 0.971 242 D CA 1.334 55.350 54.000 0.027 0.000 0.867 242 D CB -0.368 40.445 40.800 0.021 0.000 0.929 242 D HN 0.497 nan 8.370 nan 0.000 0.492 243 G N -0.233 108.582 108.800 0.025 0.000 2.920 243 G HA2 0.082 4.044 3.960 0.003 0.000 0.208 243 G HA3 0.082 4.044 3.960 0.003 0.000 0.208 243 G C 0.672 175.587 174.900 0.025 0.000 1.159 243 G CA -0.156 44.957 45.100 0.022 0.000 0.784 243 G HN 0.181 nan 8.290 nan 0.000 0.535 244 L N 0.538 121.782 121.223 0.035 0.000 2.395 244 L HA 0.386 4.728 4.340 0.003 0.000 0.269 244 L C 0.695 177.602 176.870 0.062 0.000 1.133 244 L CA -0.980 53.887 54.840 0.046 0.000 0.812 244 L CB 0.990 43.086 42.059 0.062 0.000 1.125 244 L HN 0.029 nan 8.230 nan 0.000 0.452 245 R N 1.616 122.164 120.500 0.079 0.000 2.698 245 R HA -0.018 4.324 4.340 0.003 0.000 0.266 245 R C 1.424 177.786 176.300 0.103 0.000 1.026 245 R CA -0.202 55.955 56.100 0.096 0.000 1.102 245 R CB 0.456 30.834 30.300 0.131 0.000 0.978 245 R HN 0.609 nan 8.270 nan 0.000 0.436 246 R N 1.704 122.240 120.500 0.060 0.000 2.091 246 R HA -0.148 4.194 4.340 0.003 0.000 0.238 246 R C 1.571 177.873 176.300 0.005 0.000 1.136 246 R CA 2.110 58.228 56.100 0.031 0.000 0.959 246 R CB -1.031 29.277 30.300 0.013 0.000 0.856 246 R HN 0.577 nan 8.270 nan 0.000 0.437 247 V N -1.439 118.453 119.914 -0.035 0.000 3.141 247 V HA -0.029 4.093 4.120 0.003 0.000 0.265 247 V C 0.975 176.897 176.094 -0.286 0.000 1.126 247 V CA 1.176 63.378 62.300 -0.163 0.000 1.141 247 V CB -0.797 30.889 31.823 -0.229 0.000 0.743 247 V HN 0.312 nan 8.190 nan 0.000 0.492 248 H N 0.717 119.802 119.070 0.024 0.000 2.486 248 H HA 0.441 4.999 4.556 0.003 0.000 0.284 248 H C 0.264 175.610 175.328 0.030 0.000 1.103 248 H CA -0.228 55.834 56.048 0.023 0.000 1.089 248 H CB 0.436 30.205 29.762 0.011 0.000 1.603 248 H HN 0.423 nan 8.280 nan 0.000 0.557 249 R N 3.021 123.583 120.500 0.102 0.000 2.247 249 R HA 0.217 4.559 4.340 0.003 0.000 0.329 249 R C -2.590 173.767 176.300 0.095 0.000 1.014 249 R CA -1.509 54.644 56.100 0.088 0.000 0.907 249 R CB 0.965 31.303 30.300 0.063 0.000 1.146 249 R HN 0.091 nan 8.270 nan 0.000 0.499 250 P HA 0.186 nan 4.420 nan 0.000 0.279 250 P C -0.797 176.586 177.300 0.139 0.000 1.252 250 P CA -0.473 62.708 63.100 0.134 0.000 0.811 250 P CB 1.253 33.021 31.700 0.113 0.000 1.035 251 A N 1.741 124.673 122.820 0.186 0.000 2.466 251 A HA 0.333 4.654 4.320 0.003 0.000 0.238 251 A C -0.048 177.633 177.584 0.163 0.000 1.074 251 A CA -0.101 52.033 52.037 0.161 0.000 0.774 251 A CB -0.166 18.943 19.000 0.182 0.000 1.015 251 A HN 0.374 nan 8.150 nan 0.000 0.498 252 V N 3.002 122.980 119.914 0.108 0.000 2.409 252 V HA 0.448 4.570 4.120 0.003 0.000 0.291 252 V C -0.568 175.565 176.094 0.066 0.000 1.020 252 V CA -0.238 62.120 62.300 0.097 0.000 0.848 252 V CB 1.014 32.874 31.823 0.062 0.000 0.990 252 V HN 0.720 nan 8.190 nan 0.000 0.430 253 L N 5.063 126.336 121.223 0.083 0.000 2.319 253 L HA 0.718 5.060 4.340 0.003 0.000 0.267 253 L C -0.317 176.576 176.870 0.038 0.000 1.011 253 L CA -0.602 54.260 54.840 0.037 0.000 0.818 253 L CB 2.154 44.216 42.059 0.004 0.000 1.316 253 L HN 0.351 nan 8.230 nan 0.000 0.432 254 V N 1.205 121.127 119.914 0.013 0.000 2.417 254 V HA 0.428 4.550 4.120 0.003 0.000 0.291 254 V C -0.168 175.941 176.094 0.025 0.000 1.024 254 V CA -0.881 61.422 62.300 0.005 0.000 0.861 254 V CB 1.536 33.349 31.823 -0.017 0.000 0.985 254 V HN 0.631 nan 8.190 nan 0.000 0.436 255 K N 5.784 126.211 120.400 0.045 0.000 2.234 255 K HA 0.667 4.989 4.320 0.003 0.000 0.277 255 K C -0.553 176.081 176.600 0.057 0.000 1.038 255 K CA -0.481 55.844 56.287 0.064 0.000 0.888 255 K CB 0.964 33.525 32.500 0.101 0.000 1.091 255 K HN 0.789 nan 8.250 nan 0.000 0.467 256 I N 0.563 121.163 120.570 0.049 0.000 2.797 256 I HA 0.659 4.831 4.170 0.003 0.000 0.307 256 I C -0.249 175.896 176.117 0.047 0.000 1.033 256 I CA -1.204 60.121 61.300 0.042 0.000 1.071 256 I CB 1.975 39.993 38.000 0.029 0.000 1.255 256 I HN 0.586 nan 8.210 nan 0.000 0.445 257 A N 3.994 126.839 122.820 0.042 0.000 2.332 257 A HA 0.555 4.876 4.320 0.003 0.000 0.258 257 A C -1.831 175.774 177.584 0.034 0.000 1.087 257 A CA -1.331 50.730 52.037 0.039 0.000 0.802 257 A CB -0.397 18.624 19.000 0.034 0.000 1.042 257 A HN 0.757 nan 8.150 nan 0.000 0.489 258 P HA 0.080 nan 4.420 nan 0.000 0.255 258 P C -0.318 176.995 177.300 0.022 0.000 1.248 258 P CA 0.584 63.700 63.100 0.027 0.000 0.807 258 P CB 0.326 32.042 31.700 0.027 0.000 1.150 259 D N -0.127 120.286 120.400 0.021 0.000 2.463 259 D HA 0.180 4.822 4.640 0.003 0.000 0.224 259 D C 0.617 176.926 176.300 0.016 0.000 1.174 259 D CA -0.044 53.966 54.000 0.017 0.000 0.829 259 D CB 0.481 41.290 40.800 0.015 0.000 0.993 259 D HN 0.232 nan 8.370 nan 0.000 0.497 260 L N 1.140 122.374 121.223 0.018 0.000 2.395 260 L HA 0.195 4.536 4.340 0.003 0.000 0.269 260 L C 1.437 178.316 176.870 0.015 0.000 1.133 260 L CA -0.436 54.414 54.840 0.017 0.000 0.812 260 L CB 0.783 42.853 42.059 0.019 0.000 1.125 260 L HN -0.045 nan 8.230 nan 0.000 0.452 261 T N -1.519 113.043 114.554 0.013 0.000 2.813 261 T HA 0.077 4.429 4.350 0.003 0.000 0.297 261 T C 1.204 175.911 174.700 0.013 0.000 1.036 261 T CA -0.507 61.600 62.100 0.012 0.000 1.044 261 T CB 1.058 69.932 68.868 0.010 0.000 0.993 261 T HN 0.579 nan 8.240 nan 0.000 0.535 262 S N 0.434 116.142 115.700 0.012 0.000 2.383 262 S HA -0.182 4.290 4.470 0.003 0.000 0.229 262 S C 2.062 176.669 174.600 0.011 0.000 1.030 262 S CA 1.527 59.734 58.200 0.013 0.000 1.002 262 S CB -0.607 62.600 63.200 0.013 0.000 0.829 262 S HN 0.866 nan 8.310 nan 0.000 0.467 263 Q N 1.654 121.459 119.800 0.010 0.000 2.084 263 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 263 Q C 1.363 177.367 176.000 0.008 0.000 0.978 263 Q CA 1.760 57.567 55.803 0.008 0.000 0.844 263 Q CB -0.417 28.325 28.738 0.007 0.000 0.898 263 Q HN 0.354 nan 8.270 nan 0.000 0.426 264 D N 0.092 120.498 120.400 0.009 0.000 2.104 264 D HA -0.168 4.474 4.640 0.003 0.000 0.194 264 D C 1.684 177.989 176.300 0.009 0.000 0.994 264 D CA 1.463 55.469 54.000 0.010 0.000 0.830 264 D CB -0.087 40.721 40.800 0.012 0.000 0.959 264 D HN 0.353 nan 8.370 nan 0.000 0.452 265 K N 0.542 120.949 120.400 0.012 0.000 2.057 265 K HA -0.102 4.220 4.320 0.003 0.000 0.206 265 K C 2.167 178.772 176.600 0.008 0.000 1.050 265 K CA 0.851 57.145 56.287 0.012 0.000 0.935 265 K CB -0.047 32.464 32.500 0.018 0.000 0.715 265 K HN 0.200 nan 8.250 nan 0.000 0.439 266 E N 0.873 121.077 120.200 0.007 0.000 2.070 266 E HA -0.215 4.137 4.350 0.003 0.000 0.197 266 E C 1.659 178.259 176.600 -0.001 0.000 1.004 266 E CA 1.512 57.914 56.400 0.003 0.000 0.805 266 E CB -0.027 29.675 29.700 0.004 0.000 0.744 266 E HN 0.263 nan 8.360 nan 0.000 0.451 267 D N 0.385 120.786 120.400 0.001 0.000 2.117 267 D HA -0.119 4.523 4.640 0.003 0.000 0.198 267 D C 1.997 178.295 176.300 -0.004 0.000 0.982 267 D CA 0.803 54.802 54.000 -0.001 0.000 0.828 267 D CB -0.211 40.589 40.800 0.001 0.000 0.967 267 D HN 0.178 nan 8.370 nan 0.000 0.464 268 I N 1.176 121.745 120.570 -0.002 0.000 2.226 268 I HA -0.271 3.901 4.170 0.003 0.000 0.245 268 I C 2.460 178.571 176.117 -0.010 0.000 1.100 268 I CA 1.100 62.397 61.300 -0.005 0.000 1.374 268 I CB -0.207 37.792 38.000 -0.001 0.000 1.057 268 I HN -0.073 nan 8.210 nan 0.000 0.413 269 A N -0.255 122.559 122.820 -0.010 0.000 1.908 269 A HA -0.268 4.054 4.320 0.003 0.000 0.218 269 A C 2.490 180.062 177.584 -0.021 0.000 1.181 269 A CA 2.315 54.341 52.037 -0.018 0.000 0.627 269 A CB -0.922 18.067 19.000 -0.018 0.000 0.818 269 A HN 0.416 nan 8.150 nan 0.000 0.445 270 S N -0.713 114.978 115.700 -0.016 0.000 2.359 270 S HA -0.143 4.329 4.470 0.003 0.000 0.224 270 S C 1.922 176.513 174.600 -0.015 0.000 1.035 270 S CA 1.805 59.995 58.200 -0.015 0.000 1.018 270 S CB -0.530 62.664 63.200 -0.011 0.000 0.876 270 S HN 0.303 nan 8.310 nan 0.000 0.448 271 V N 1.359 121.265 119.914 -0.014 0.000 2.358 271 V HA -0.103 4.019 4.120 0.003 0.000 0.246 271 V C 2.516 178.600 176.094 -0.017 0.000 1.047 271 V CA 1.683 63.974 62.300 -0.013 0.000 1.035 271 V CB -0.712 31.103 31.823 -0.012 0.000 0.658 271 V HN 0.419 nan 8.190 nan 0.000 0.452 272 V N -0.104 119.799 119.914 -0.019 0.000 2.282 272 V HA -0.346 3.776 4.120 0.003 0.000 0.249 272 V C 2.453 178.532 176.094 -0.025 0.000 1.057 272 V CA 2.403 64.690 62.300 -0.023 0.000 1.032 272 V CB -0.648 31.160 31.823 -0.026 0.000 0.645 272 V HN 0.552 nan 8.190 nan 0.000 0.447 273 K N -0.388 119.995 120.400 -0.028 0.000 2.057 273 K HA -0.194 4.128 4.320 0.003 0.000 0.206 273 K C 2.239 178.825 176.600 -0.023 0.000 1.050 273 K CA 1.547 57.816 56.287 -0.030 0.000 0.935 273 K CB -0.227 32.252 32.500 -0.035 0.000 0.715 273 K HN 0.548 nan 8.250 nan 0.000 0.439 274 E N 0.989 121.178 120.200 -0.019 0.000 2.085 274 E HA -0.191 4.161 4.350 0.003 0.000 0.194 274 E C 1.572 178.165 176.600 -0.012 0.000 0.994 274 E CA 1.106 57.498 56.400 -0.014 0.000 0.801 274 E CB 0.107 29.800 29.700 -0.011 0.000 0.743 274 E HN 0.256 nan 8.360 nan 0.000 0.453 275 L N -0.878 120.338 121.223 -0.012 0.000 2.585 275 L HA 0.241 4.583 4.340 0.003 0.000 0.226 275 L C 1.255 178.119 176.870 -0.009 0.000 1.113 275 L CA 0.313 55.147 54.840 -0.009 0.000 0.876 275 L CB 0.394 42.448 42.059 -0.009 0.000 1.072 275 L HN 0.369 nan 8.230 nan 0.000 0.468 276 G N 1.433 110.225 108.800 -0.013 0.000 2.225 276 G HA2 -0.242 3.720 3.960 0.003 0.000 0.264 276 G HA3 -0.242 3.720 3.960 0.003 0.000 0.264 276 G C 0.274 175.168 174.900 -0.010 0.000 1.060 276 G CA -0.399 44.693 45.100 -0.013 0.000 0.833 276 G HN 0.140 nan 8.290 nan 0.000 0.498 277 I N 0.814 121.377 120.570 -0.012 0.000 2.775 277 I HA -0.001 4.170 4.170 0.003 0.000 0.290 277 I C 1.331 177.441 176.117 -0.013 0.000 1.203 277 I CA 0.354 61.649 61.300 -0.010 0.000 1.433 277 I CB 0.495 38.486 38.000 -0.014 0.000 1.354 277 I HN 0.188 nan 8.210 nan 0.000 0.579 278 D N 4.497 124.895 120.400 -0.004 0.000 2.224 278 D HA 0.068 4.710 4.640 0.003 0.000 0.205 278 D C 0.964 177.246 176.300 -0.030 0.000 0.965 278 D CA 0.769 54.764 54.000 -0.008 0.000 0.852 278 D CB 0.624 41.434 40.800 0.017 0.000 0.947 278 D HN 0.768 nan 8.370 nan 0.000 0.494 279 G N -0.664 108.115 108.800 -0.035 0.000 2.441 279 G HA2 0.501 4.463 3.960 0.003 0.000 0.294 279 G HA3 0.501 4.463 3.960 0.003 0.000 0.294 279 G C -1.973 172.901 174.900 -0.043 0.000 1.393 279 G CA -0.807 44.259 45.100 -0.056 0.000 0.796 279 G HN 0.030 nan 8.290 nan 0.000 0.494 280 L N 0.053 121.249 121.223 -0.045 0.000 2.370 280 L HA 0.637 4.978 4.340 0.003 0.000 0.266 280 L C -0.429 176.428 176.870 -0.021 0.000 1.002 280 L CA -0.897 53.930 54.840 -0.021 0.000 0.818 280 L CB 2.409 44.463 42.059 -0.007 0.000 1.325 280 L HN 0.370 nan 8.230 nan 0.000 0.418 281 I N 2.990 123.564 120.570 0.007 0.000 2.339 281 I HA 0.446 4.618 4.170 0.003 0.000 0.290 281 I C -0.888 175.254 176.117 0.042 0.000 0.994 281 I CA -0.752 60.566 61.300 0.029 0.000 1.191 281 I CB 1.820 39.860 38.000 0.066 0.000 1.343 281 I HN 0.180 nan 8.210 nan 0.000 0.458 282 V N 4.992 124.931 119.914 0.041 0.000 2.509 282 V HA 0.426 4.548 4.120 0.003 0.000 0.289 282 V C -0.041 176.080 176.094 0.046 0.000 1.026 282 V CA -0.403 61.922 62.300 0.042 0.000 0.872 282 V CB 1.648 33.492 31.823 0.036 0.000 1.017 282 V HN 0.924 nan 8.190 nan 0.000 0.436 283 T N 0.350 114.934 114.554 0.051 0.000 2.838 283 T HA 0.532 4.884 4.350 0.003 0.000 0.292 283 T C -0.208 174.531 174.700 0.065 0.000 1.113 283 T CA -0.748 61.384 62.100 0.053 0.000 1.008 283 T CB 2.225 71.120 68.868 0.045 0.000 1.259 283 T HN 0.339 nan 8.240 nan 0.000 0.520 284 N N 0.600 119.341 118.700 0.068 0.000 2.290 284 N HA 0.238 4.980 4.740 0.003 0.000 0.269 284 N C 0.400 175.946 175.510 0.060 0.000 1.295 284 N CA 0.302 53.397 53.050 0.076 0.000 0.932 284 N CB 0.746 39.282 38.487 0.081 0.000 1.128 284 N HN 0.960 nan 8.380 nan 0.000 0.532 285 T N -2.344 112.245 114.554 0.058 0.000 2.813 285 T HA 0.136 4.488 4.350 0.003 0.000 0.297 285 T C 0.496 175.214 174.700 0.031 0.000 1.036 285 T CA -0.447 61.678 62.100 0.042 0.000 1.044 285 T CB 0.686 69.577 68.868 0.039 0.000 0.993 285 T HN 0.379 nan 8.240 nan 0.000 0.535 286 T N 0.203 114.770 114.554 0.023 0.000 2.867 286 T HA 0.382 4.734 4.350 0.003 0.000 0.282 286 T C 1.200 175.906 174.700 0.010 0.000 1.000 286 T CA -0.424 61.685 62.100 0.016 0.000 1.042 286 T CB 0.773 69.649 68.868 0.014 0.000 0.973 286 T HN 0.803 nan 8.240 nan 0.000 0.465 287 V N 2.563 122.481 119.914 0.007 0.000 3.623 287 V HA 0.252 4.374 4.120 0.003 0.000 0.271 287 V C 1.127 177.219 176.094 -0.003 0.000 1.248 287 V CA 0.404 62.704 62.300 0.001 0.000 1.156 287 V CB -1.255 30.568 31.823 -0.000 0.000 0.870 287 V HN 0.829 nan 8.190 nan 0.000 0.453 288 S N 1.534 117.234 115.700 -0.000 0.000 2.603 288 S HA 0.485 4.957 4.470 0.003 0.000 0.268 288 S C 0.162 174.758 174.600 -0.006 0.000 1.317 288 S CA -0.616 57.582 58.200 -0.003 0.000 1.012 288 S CB 0.943 64.143 63.200 0.000 0.000 0.926 288 S HN 0.508 nan 8.310 nan 0.000 0.539 289 R N 1.986 122.480 120.500 -0.010 0.000 2.443 289 R HA 0.393 4.735 4.340 0.003 0.000 0.287 289 R C -2.887 173.406 176.300 -0.012 0.000 1.425 289 R CA -1.806 54.286 56.100 -0.013 0.000 1.300 289 R CB 0.266 30.553 30.300 -0.020 0.000 1.129 289 R HN 0.576 nan 8.270 nan 0.000 0.577 290 P HA -0.046 nan 4.420 nan 0.000 0.264 290 P C -0.202 177.091 177.300 -0.011 0.000 1.179 290 P CA 0.153 63.248 63.100 -0.009 0.000 0.763 290 P CB 0.576 32.271 31.700 -0.008 0.000 0.806 291 A N 2.606 125.420 122.820 -0.010 0.000 2.540 291 A HA 0.411 4.733 4.320 0.003 0.000 0.239 291 A C 1.530 179.107 177.584 -0.012 0.000 1.061 291 A CA 0.801 52.831 52.037 -0.011 0.000 0.758 291 A CB -0.978 18.016 19.000 -0.010 0.000 0.991 291 A HN 0.925 nan 8.150 nan 0.000 0.502 292 G N 0.906 109.697 108.800 -0.014 0.000 2.218 292 G HA2 -0.176 3.786 3.960 0.003 0.000 0.216 292 G HA3 -0.176 3.786 3.960 0.003 0.000 0.216 292 G C 0.202 175.092 174.900 -0.017 0.000 0.994 292 G CA -0.035 45.056 45.100 -0.014 0.000 0.637 292 G HN 0.862 nan 8.290 nan 0.000 0.505 293 L N 0.929 122.142 121.223 -0.017 0.000 2.578 293 L HA 0.140 4.482 4.340 0.003 0.000 0.279 293 L C 1.666 178.525 176.870 -0.019 0.000 1.227 293 L CA 0.215 55.043 54.840 -0.019 0.000 0.900 293 L CB 0.632 42.680 42.059 -0.019 0.000 1.144 293 L HN 0.147 nan 8.230 nan 0.000 0.496 294 Q N 2.356 122.145 119.800 -0.018 0.000 2.402 294 Q HA 0.144 4.486 4.340 0.003 0.000 0.231 294 Q C 0.960 176.952 176.000 -0.013 0.000 0.888 294 Q CA 0.318 56.112 55.803 -0.016 0.000 0.938 294 Q CB 0.356 29.085 28.738 -0.015 0.000 1.086 294 Q HN 0.815 nan 8.270 nan 0.000 0.543 295 G N 0.796 109.590 108.800 -0.010 0.000 2.321 295 G HA2 0.161 4.123 3.960 0.003 0.000 0.237 295 G HA3 0.161 4.123 3.960 0.003 0.000 0.237 295 G C 0.999 175.891 174.900 -0.013 0.000 1.282 295 G CA 0.515 45.613 45.100 -0.002 0.000 0.886 295 G HN 0.253 nan 8.290 nan 0.000 0.528 296 A N 2.379 125.193 122.820 -0.010 0.000 2.024 296 A HA -0.033 4.289 4.320 0.003 0.000 0.220 296 A C 2.043 179.599 177.584 -0.046 0.000 1.164 296 A CA 0.955 52.979 52.037 -0.022 0.000 0.643 296 A CB -0.142 18.851 19.000 -0.013 0.000 0.806 296 A HN 0.629 nan 8.150 nan 0.000 0.451 297 L N -0.208 120.986 121.223 -0.048 0.000 2.685 297 L HA 0.070 4.412 4.340 0.003 0.000 0.233 297 L C 2.193 178.988 176.870 -0.125 0.000 1.173 297 L CA 0.223 54.996 54.840 -0.112 0.000 0.961 297 L CB -0.293 41.718 42.059 -0.079 0.000 1.217 297 L HN 0.537 nan 8.230 nan 0.000 0.478 298 R N -0.784 119.670 120.500 -0.076 0.000 2.159 298 R HA -0.087 4.255 4.340 0.003 0.000 0.237 298 R C 1.377 177.627 176.300 -0.083 0.000 1.131 298 R CA 1.480 57.542 56.100 -0.063 0.000 0.982 298 R CB -0.525 29.750 30.300 -0.041 0.000 0.868 298 R HN 0.098 nan 8.270 nan 0.000 0.453 299 S N 0.615 116.252 115.700 -0.106 0.000 2.597 299 S HA 0.101 4.573 4.470 0.003 0.000 0.224 299 S C -0.354 174.154 174.600 -0.153 0.000 0.955 299 S CA -0.311 57.825 58.200 -0.105 0.000 0.933 299 S CB 0.119 63.269 63.200 -0.084 0.000 0.788 299 S HN 0.266 nan 8.310 nan 0.000 0.488 300 E N 2.534 122.592 120.200 -0.238 0.000 2.413 300 E HA 0.063 4.415 4.350 0.003 0.000 0.263 300 E C 0.099 176.590 176.600 -0.181 0.000 1.015 300 E CA 0.339 56.535 56.400 -0.340 0.000 0.916 300 E CB 0.448 29.715 29.700 -0.722 0.000 0.947 300 E HN 0.069 nan 8.360 nan 0.000 0.440 301 T N 1.628 116.102 114.554 -0.133 0.000 2.916 301 T HA 0.456 4.808 4.350 0.003 0.000 0.303 301 T C 0.402 175.095 174.700 -0.012 0.000 1.025 301 T CA 0.625 62.692 62.100 -0.056 0.000 1.142 301 T CB 0.653 69.500 68.868 -0.035 0.000 0.947 301 T HN 0.664 nan 8.240 nan 0.000 0.544 302 G N 1.383 110.181 108.800 -0.003 0.000 2.357 302 G HA2 0.406 4.367 3.960 0.003 0.000 0.289 302 G HA3 0.406 4.367 3.960 0.003 0.000 0.289 302 G C -0.408 174.499 174.900 0.012 0.000 1.302 302 G CA -0.532 44.578 45.100 0.017 0.000 0.936 302 G HN 0.863 nan 8.290 nan 0.000 0.513 303 G N -0.744 108.068 108.800 0.020 0.000 2.339 303 G HA2 0.654 4.616 3.960 0.003 0.000 0.287 303 G HA3 0.654 4.616 3.960 0.003 0.000 0.287 303 G C -0.363 174.549 174.900 0.021 0.000 1.163 303 G CA -0.160 44.951 45.100 0.019 0.000 0.872 303 G HN 1.228 nan 8.290 nan 0.000 0.464 304 L N 3.340 124.573 121.223 0.015 0.000 2.292 304 L HA 0.663 5.005 4.340 0.003 0.000 0.284 304 L C 0.573 177.451 176.870 0.013 0.000 1.065 304 L CA -0.111 54.737 54.840 0.013 0.000 0.806 304 L CB 1.303 43.366 42.059 0.008 0.000 1.175 304 L HN 0.604 nan 8.230 nan 0.000 0.431 305 S N 2.949 118.653 115.700 0.007 0.000 2.745 305 S HA 1.030 5.501 4.470 0.003 0.000 0.306 305 S C 0.094 174.703 174.600 0.014 0.000 1.137 305 S CA -0.209 57.994 58.200 0.004 0.000 0.900 305 S CB 1.226 64.409 63.200 -0.029 0.000 1.176 305 S HN 1.727 nan 8.310 nan 0.000 0.520 306 G N 1.208 110.020 108.800 0.021 0.000 2.568 306 G HA2 -0.216 3.746 3.960 0.003 0.000 0.222 306 G HA3 -0.216 3.746 3.960 0.003 0.000 0.222 306 G C 0.365 175.273 174.900 0.014 0.000 1.321 306 G CA 0.233 45.351 45.100 0.031 0.000 0.893 306 G HN 0.886 nan 8.290 nan 0.000 0.569 307 K N 0.908 121.303 120.400 -0.009 0.000 2.074 307 K HA -0.096 4.226 4.320 0.003 0.000 0.209 307 K C -0.177 176.418 176.600 -0.008 0.000 1.048 307 K CA 2.182 58.464 56.287 -0.009 0.000 0.926 307 K CB -0.806 31.677 32.500 -0.029 0.000 0.713 307 K HN 0.314 nan 8.250 nan 0.000 0.444 308 P HA -0.130 nan 4.420 nan 0.000 0.225 308 P C 0.946 178.246 177.300 0.000 0.000 1.148 308 P CA 0.736 63.831 63.100 -0.009 0.000 0.779 308 P CB 0.122 31.816 31.700 -0.011 0.000 0.780 309 L N -0.831 120.396 121.223 0.006 0.000 2.375 309 L HA 0.139 4.481 4.340 0.003 0.000 0.215 309 L C 2.377 179.257 176.870 0.015 0.000 1.108 309 L CA 1.127 55.975 54.840 0.013 0.000 0.830 309 L CB -0.731 41.339 42.059 0.019 0.000 0.959 309 L HN -0.261 nan 8.230 nan 0.000 0.457 310 R N -0.114 120.395 120.500 0.014 0.000 2.122 310 R HA -0.233 4.109 4.340 0.003 0.000 0.236 310 R C 1.628 177.936 176.300 0.013 0.000 1.129 310 R CA 2.527 58.637 56.100 0.017 0.000 0.925 310 R CB -0.373 29.936 30.300 0.015 0.000 0.850 310 R HN 0.363 nan 8.270 nan 0.000 0.431 311 D N 0.179 120.584 120.400 0.007 0.000 2.183 311 D HA -0.110 4.532 4.640 0.003 0.000 0.203 311 D C 1.759 178.063 176.300 0.007 0.000 0.969 311 D CA 0.530 54.532 54.000 0.005 0.000 0.842 311 D CB -0.204 40.596 40.800 -0.000 0.000 0.957 311 D HN 0.161 nan 8.370 nan 0.000 0.484 312 L N 0.655 121.883 121.223 0.009 0.000 2.042 312 L HA -0.177 4.165 4.340 0.003 0.000 0.210 312 L C 2.037 178.918 176.870 0.018 0.000 1.076 312 L CA 1.662 56.510 54.840 0.012 0.000 0.749 312 L CB -0.637 41.430 42.059 0.012 0.000 0.893 312 L HN -0.130 nan 8.230 nan 0.000 0.432 313 S N -1.235 114.477 115.700 0.020 0.000 2.355 313 S HA -0.171 4.300 4.470 0.003 0.000 0.222 313 S C 1.784 176.398 174.600 0.024 0.000 1.031 313 S CA 1.648 59.863 58.200 0.026 0.000 0.993 313 S CB -0.539 62.679 63.200 0.030 0.000 0.859 313 S HN 0.604 nan 8.310 nan 0.000 0.453 314 T N 2.488 117.053 114.554 0.017 0.000 2.684 314 T HA -0.126 4.226 4.350 0.003 0.000 0.267 314 T C 1.923 176.633 174.700 0.017 0.000 1.036 314 T CA 1.128 63.235 62.100 0.012 0.000 1.148 314 T CB -0.318 68.551 68.868 0.001 0.000 0.863 314 T HN 0.316 nan 8.240 nan 0.000 0.436 315 Q N 0.543 120.352 119.800 0.016 0.000 2.170 315 Q HA -0.062 4.280 4.340 0.003 0.000 0.203 315 Q C 2.575 178.598 176.000 0.037 0.000 0.976 315 Q CA 1.332 57.148 55.803 0.021 0.000 0.858 315 Q CB -0.743 28.003 28.738 0.014 0.000 0.907 315 Q HN 0.540 nan 8.270 nan 0.000 0.433 316 T N 1.488 116.064 114.554 0.036 0.000 2.777 316 T HA -0.052 4.300 4.350 0.003 0.000 0.266 316 T C 2.071 176.805 174.700 0.057 0.000 1.040 316 T CA 0.751 62.877 62.100 0.042 0.000 1.141 316 T CB -0.180 68.709 68.868 0.035 0.000 0.868 316 T HN 0.170 nan 8.240 nan 0.000 0.444 317 I N 0.809 121.411 120.570 0.054 0.000 2.163 317 I HA -0.228 3.944 4.170 0.003 0.000 0.243 317 I C 2.848 179.036 176.117 0.119 0.000 1.085 317 I CA 1.425 62.765 61.300 0.067 0.000 1.347 317 I CB -0.344 37.678 38.000 0.037 0.000 1.044 317 I HN 0.115 nan 8.210 nan 0.000 0.408 318 R N 0.755 121.327 120.500 0.120 0.000 2.083 318 R HA -0.261 4.081 4.340 0.003 0.000 0.237 318 R C 2.297 178.754 176.300 0.261 0.000 1.137 318 R CA 2.168 58.395 56.100 0.212 0.000 0.951 318 R CB -0.226 30.126 30.300 0.086 0.000 0.851 318 R HN 0.381 nan 8.270 nan 0.000 0.434 319 E N -0.417 119.872 120.200 0.149 0.000 2.051 319 E HA -0.206 4.146 4.350 0.003 0.000 0.192 319 E C 1.933 178.598 176.600 0.108 0.000 0.991 319 E CA 1.469 57.941 56.400 0.120 0.000 0.799 319 E CB 0.087 29.829 29.700 0.071 0.000 0.748 319 E HN 0.224 nan 8.360 nan 0.000 0.449 320 M N -0.341 119.317 119.600 0.096 0.000 2.175 320 M HA -0.136 4.346 4.480 0.003 0.000 0.264 320 M C 2.129 178.463 176.300 0.057 0.000 1.063 320 M CA 1.292 56.630 55.300 0.062 0.000 1.119 320 M CB -1.173 31.458 32.600 0.050 0.000 1.377 320 M HN 0.251 nan 8.290 nan 0.000 0.415 321 Y N 1.251 121.524 120.300 -0.044 0.000 2.128 321 Y HA -0.218 4.334 4.550 0.004 0.000 0.284 321 Y C 2.436 178.233 175.900 -0.171 0.000 1.154 321 Y CA 2.272 60.288 58.100 -0.139 0.000 1.149 321 Y CB -0.342 37.982 38.460 -0.227 0.000 0.976 321 Y HN 0.213 nan 8.280 nan 0.000 0.505 322 A N 0.103 122.945 122.820 0.037 0.000 1.877 322 A HA -0.172 4.150 4.320 0.003 0.000 0.216 322 A C 2.252 179.807 177.584 -0.049 0.000 1.186 322 A CA 1.861 53.905 52.037 0.012 0.000 0.620 322 A CB -1.199 17.910 19.000 0.182 0.000 0.822 322 A HN 0.545 nan 8.150 nan 0.000 0.443 323 L N -0.052 121.160 121.223 -0.019 0.000 2.191 323 L HA -0.117 4.225 4.340 0.003 0.000 0.212 323 L C 2.307 179.135 176.870 -0.071 0.000 1.103 323 L CA 1.614 56.436 54.840 -0.030 0.000 0.769 323 L CB -0.444 41.611 42.059 -0.007 0.000 0.908 323 L HN 0.651 nan 8.230 nan 0.000 0.438 324 T N -5.289 109.192 114.554 -0.122 0.000 3.145 324 T HA 0.171 4.523 4.350 0.003 0.000 0.255 324 T C 0.640 175.201 174.700 -0.232 0.000 1.039 324 T CA -0.328 61.681 62.100 -0.152 0.000 0.928 324 T CB 0.441 69.225 68.868 -0.139 0.000 1.029 324 T HN 0.157 nan 8.240 nan 0.000 0.554 325 Q N 0.317 119.956 119.800 -0.268 0.000 2.494 325 Q HA -0.142 4.200 4.340 0.003 0.000 0.266 325 Q C 1.277 176.997 176.000 -0.466 0.000 1.053 325 Q CA 1.154 56.783 55.803 -0.289 0.000 1.029 325 Q CB -2.272 26.366 28.738 -0.167 0.000 1.423 325 Q HN 1.140 nan 8.270 nan 0.000 0.516 326 G N -0.960 107.306 108.800 -0.889 0.000 2.166 326 G HA2 -0.424 3.538 3.960 0.003 0.000 0.260 326 G HA3 -0.424 3.538 3.960 0.003 0.000 0.260 326 G C 0.693 175.307 174.900 -0.477 0.000 0.986 326 G CA 0.714 45.087 45.100 -1.212 0.000 0.683 326 G HN 0.465 nan 8.290 nan 0.000 0.527 327 R N -1.014 119.293 120.500 -0.323 0.000 2.334 327 R HA 0.334 4.676 4.340 0.003 0.000 0.216 327 R C 0.260 176.484 176.300 -0.126 0.000 0.905 327 R CA 0.443 56.439 56.100 -0.172 0.000 1.064 327 R CB 0.823 31.043 30.300 -0.134 0.000 1.046 327 R HN 0.309 nan 8.270 nan 0.000 0.508 328 V N 2.982 122.811 119.914 -0.141 0.000 2.376 328 V HA 0.261 4.383 4.120 0.003 0.000 0.287 328 V C -2.324 173.733 176.094 -0.061 0.000 1.015 328 V CA -2.391 59.857 62.300 -0.088 0.000 0.834 328 V CB 1.596 33.372 31.823 -0.080 0.000 1.001 328 V HN -0.047 nan 8.190 nan 0.000 0.428 329 P HA 0.152 nan 4.420 nan 0.000 0.261 329 P C -0.587 176.676 177.300 -0.062 0.000 1.173 329 P CA 0.536 63.599 63.100 -0.062 0.000 0.760 329 P CB 0.429 32.069 31.700 -0.100 0.000 0.783 330 I N 3.889 124.433 120.570 -0.043 0.000 2.433 330 I HA 0.346 4.518 4.170 0.003 0.000 0.292 330 I C 0.164 176.235 176.117 -0.078 0.000 1.001 330 I CA -0.733 60.545 61.300 -0.036 0.000 1.119 330 I CB 1.528 39.544 38.000 0.028 0.000 1.289 330 I HN 0.124 nan 8.210 nan 0.000 0.438 331 I N 5.315 125.840 120.570 -0.076 0.000 2.304 331 I HA 0.325 4.497 4.170 0.003 0.000 0.291 331 I C 0.736 176.863 176.117 0.017 0.000 1.018 331 I CA -0.273 61.000 61.300 -0.044 0.000 1.260 331 I CB 1.133 39.114 38.000 -0.033 0.000 1.390 331 I HN 0.623 nan 8.210 nan 0.000 0.475 332 G N 6.142 114.957 108.800 0.025 0.000 2.325 332 G HA2 0.577 4.539 3.960 0.003 0.000 0.298 332 G HA3 0.577 4.539 3.960 0.003 0.000 0.298 332 G C -0.635 174.298 174.900 0.056 0.000 1.134 332 G CA -0.202 44.917 45.100 0.032 0.000 0.876 332 G HN 0.401 nan 8.290 nan 0.000 0.452 333 V N 0.623 120.571 119.914 0.056 0.000 2.851 333 V HA 0.952 5.074 4.120 0.003 0.000 0.307 333 V C 0.241 176.370 176.094 0.058 0.000 1.129 333 V CA -0.204 62.136 62.300 0.066 0.000 0.932 333 V CB 1.447 33.317 31.823 0.078 0.000 1.024 333 V HN 1.750 nan 8.190 nan 0.000 0.426 334 G N 1.524 110.360 108.800 0.059 0.000 2.897 334 G HA2 0.531 4.493 3.960 0.003 0.000 0.392 334 G HA3 0.531 4.493 3.960 0.003 0.000 0.392 334 G C 0.488 175.415 174.900 0.046 0.000 1.263 334 G CA -0.059 45.072 45.100 0.051 0.000 1.185 334 G HN 2.247 nan 8.290 nan 0.000 0.573 335 G N -0.542 108.288 108.800 0.050 0.000 2.160 335 G HA2 0.006 3.968 3.960 0.003 0.000 0.251 335 G HA3 0.006 3.968 3.960 0.003 0.000 0.251 335 G C 0.573 175.509 174.900 0.059 0.000 1.008 335 G CA 0.605 45.735 45.100 0.049 0.000 0.724 335 G HN 1.819 nan 8.290 nan 0.000 0.514 336 V N 1.366 121.322 119.914 0.069 0.000 2.427 336 V HA 0.499 4.620 4.120 0.003 0.000 0.268 336 V C 1.274 177.428 176.094 0.100 0.000 1.046 336 V CA 1.034 63.376 62.300 0.070 0.000 0.970 336 V CB 1.302 33.165 31.823 0.066 0.000 1.001 336 V HN 0.979 nan 8.190 nan 0.000 0.476 337 S N 1.890 117.647 115.700 0.095 0.000 2.787 337 S HA 0.289 4.760 4.470 0.003 0.000 0.255 337 S C 0.331 174.957 174.600 0.043 0.000 1.051 337 S CA 0.248 58.532 58.200 0.140 0.000 1.124 337 S CB 0.496 63.847 63.200 0.252 0.000 1.104 337 S HN 0.914 nan 8.310 nan 0.000 0.623 338 S N -0.935 114.769 115.700 0.006 0.000 2.625 338 S HA 0.722 5.194 4.470 0.003 0.000 0.271 338 S C 1.094 175.674 174.600 -0.033 0.000 1.161 338 S CA -0.217 57.960 58.200 -0.038 0.000 0.820 338 S CB 0.607 63.776 63.200 -0.053 0.000 1.137 338 S HN 0.333 nan 8.310 nan 0.000 0.470 339 G N 0.348 109.119 108.800 -0.049 0.000 2.440 339 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 339 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 339 G C 1.160 176.047 174.900 -0.021 0.000 1.154 339 G CA 1.226 46.302 45.100 -0.039 0.000 0.767 339 G HN 0.857 nan 8.290 nan 0.000 0.552 340 Q N 0.192 119.980 119.800 -0.019 0.000 2.084 340 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 340 Q C 1.996 177.990 176.000 -0.009 0.000 0.978 340 Q CA 1.721 57.517 55.803 -0.010 0.000 0.844 340 Q CB -0.160 28.570 28.738 -0.013 0.000 0.898 340 Q HN 0.366 nan 8.270 nan 0.000 0.426 341 D N 0.554 120.950 120.400 -0.007 0.000 2.104 341 D HA -0.187 4.454 4.640 0.003 0.000 0.194 341 D C 1.773 178.073 176.300 0.000 0.000 0.994 341 D CA 1.567 55.568 54.000 0.001 0.000 0.830 341 D CB -0.427 40.382 40.800 0.014 0.000 0.959 341 D HN 0.436 nan 8.370 nan 0.000 0.452 342 A N 0.760 123.579 122.820 -0.001 0.000 1.877 342 A HA -0.150 4.171 4.320 0.003 0.000 0.216 342 A C 2.175 179.746 177.584 -0.023 0.000 1.186 342 A CA 1.188 53.223 52.037 -0.003 0.000 0.620 342 A CB -0.822 18.177 19.000 -0.002 0.000 0.822 342 A HN 0.239 nan 8.150 nan 0.000 0.443 343 L N 0.136 121.343 121.223 -0.027 0.000 2.141 343 L HA -0.117 4.225 4.340 0.003 0.000 0.209 343 L C 2.144 178.984 176.870 -0.050 0.000 1.094 343 L CA 2.152 56.965 54.840 -0.045 0.000 0.763 343 L CB -0.665 41.383 42.059 -0.019 0.000 0.908 343 L HN 0.523 nan 8.230 nan 0.000 0.437 344 E N -0.593 119.590 120.200 -0.029 0.000 2.077 344 E HA -0.249 4.103 4.350 0.003 0.000 0.193 344 E C 2.110 178.684 176.600 -0.043 0.000 0.989 344 E CA 1.360 57.742 56.400 -0.030 0.000 0.800 344 E CB -0.058 29.631 29.700 -0.017 0.000 0.746 344 E HN 0.512 nan 8.360 nan 0.000 0.452 345 K N 0.389 120.767 120.400 -0.037 0.000 2.097 345 K HA -0.090 4.232 4.320 0.003 0.000 0.205 345 K C 2.158 178.713 176.600 -0.077 0.000 1.050 345 K CA 0.856 57.120 56.287 -0.039 0.000 0.938 345 K CB -0.055 32.435 32.500 -0.015 0.000 0.718 345 K HN 0.102 nan 8.250 nan 0.000 0.442 346 I N 0.928 121.442 120.570 -0.093 0.000 2.142 346 I HA -0.288 3.884 4.170 0.003 0.000 0.240 346 I C 2.368 178.369 176.117 -0.195 0.000 1.078 346 I CA 1.312 62.525 61.300 -0.144 0.000 1.343 346 I CB -0.210 37.700 38.000 -0.150 0.000 1.046 346 I HN 0.112 nan 8.210 nan 0.000 0.405 347 R N 0.699 121.096 120.500 -0.172 0.000 2.120 347 R HA -0.114 4.228 4.340 0.003 0.000 0.234 347 R C 2.269 178.488 176.300 -0.135 0.000 1.123 347 R CA 1.380 57.386 56.100 -0.157 0.000 0.975 347 R CB -0.429 29.820 30.300 -0.085 0.000 0.866 347 R HN 0.381 nan 8.270 nan 0.000 0.446 348 A N -0.209 122.540 122.820 -0.119 0.000 2.119 348 A HA 0.094 4.416 4.320 0.003 0.000 0.217 348 A C 1.530 179.032 177.584 -0.137 0.000 1.153 348 A CA 1.418 53.415 52.037 -0.067 0.000 0.692 348 A CB 0.110 19.089 19.000 -0.035 0.000 0.799 348 A HN 0.487 nan 8.150 nan 0.000 0.458 349 G N -3.001 105.571 108.800 -0.380 0.000 2.559 349 G HA2 0.285 4.247 3.960 0.003 0.000 0.202 349 G HA3 0.285 4.247 3.960 0.003 0.000 0.202 349 G C 0.262 175.005 174.900 -0.263 0.000 0.992 349 G CA 0.002 44.636 45.100 -0.776 0.000 0.764 349 G HN 1.262 nan 8.290 nan 0.000 0.525 350 A N 0.731 123.459 122.820 -0.154 0.000 2.409 350 A HA 0.735 5.057 4.320 0.003 0.000 0.262 350 A C 1.385 178.904 177.584 -0.110 0.000 1.113 350 A CA 1.019 53.004 52.037 -0.087 0.000 0.790 350 A CB 0.751 19.717 19.000 -0.057 0.000 1.046 350 A HN 0.665 nan 8.150 nan 0.000 0.496 351 S N 1.206 116.840 115.700 -0.111 0.000 2.446 351 S HA 0.209 4.681 4.470 0.003 0.000 0.225 351 S C 0.426 174.908 174.600 -0.197 0.000 1.016 351 S CA 0.665 58.775 58.200 -0.151 0.000 0.943 351 S CB -0.332 62.765 63.200 -0.172 0.000 0.786 351 S HN 0.596 nan 8.310 nan 0.000 0.508 352 L N 0.671 121.781 121.223 -0.189 0.000 2.415 352 L HA 0.672 5.014 4.340 0.003 0.000 0.256 352 L C -0.887 175.999 176.870 0.026 0.000 1.010 352 L CA -1.054 53.702 54.840 -0.140 0.000 0.826 352 L CB 2.173 43.978 42.059 -0.422 0.000 1.405 352 L HN -0.045 nan 8.230 nan 0.000 0.410 353 V N -1.127 118.881 119.914 0.156 0.000 3.074 353 V HA 0.714 4.836 4.120 0.003 0.000 0.314 353 V C -1.038 175.176 176.094 0.201 0.000 1.117 353 V CA -0.538 61.851 62.300 0.147 0.000 1.014 353 V CB 2.031 33.903 31.823 0.083 0.000 1.057 353 V HN 0.873 nan 8.190 nan 0.000 0.438 354 Q N 1.503 121.372 119.800 0.115 0.000 2.451 354 Q HA 0.827 5.169 4.340 0.003 0.000 0.281 354 Q C -1.526 174.507 176.000 0.055 0.000 1.099 354 Q CA -0.855 54.964 55.803 0.027 0.000 0.806 354 Q CB 2.758 31.495 28.738 -0.001 0.000 1.419 354 Q HN 0.894 nan 8.270 nan 0.000 0.427 355 L N -2.259 118.994 121.223 0.050 0.000 2.376 355 L HA 0.589 4.931 4.340 0.003 0.000 0.258 355 L C -0.854 176.084 176.870 0.113 0.000 1.013 355 L CA -0.462 54.442 54.840 0.107 0.000 0.822 355 L CB 1.327 43.477 42.059 0.152 0.000 1.388 355 L HN 0.867 nan 8.230 nan 0.000 0.413 356 Y N -0.246 120.039 120.300 -0.026 0.000 3.199 356 Y HA 0.003 4.554 4.550 0.003 0.000 0.211 356 Y C 1.651 177.521 175.900 -0.050 0.000 0.959 356 Y CA 0.482 58.538 58.100 -0.074 0.000 1.528 356 Y CB 0.804 39.227 38.460 -0.063 0.000 1.487 356 Y HN 0.678 nan 8.280 nan 0.000 0.403 357 T N 1.922 116.460 114.554 -0.026 0.000 2.699 357 T HA -0.253 4.098 4.350 0.003 0.000 0.268 357 T C 1.824 176.545 174.700 0.036 0.000 1.036 357 T CA 1.629 63.655 62.100 -0.124 0.000 1.147 357 T CB -0.662 68.178 68.868 -0.048 0.000 0.862 357 T HN 0.513 nan 8.240 nan 0.000 0.446 358 A N 1.187 124.077 122.820 0.117 0.000 1.948 358 A HA -0.073 4.249 4.320 0.003 0.000 0.220 358 A C 2.235 179.868 177.584 0.082 0.000 1.177 358 A CA 1.452 53.585 52.037 0.161 0.000 0.636 358 A CB -0.835 18.332 19.000 0.277 0.000 0.815 358 A HN 0.435 nan 8.150 nan 0.000 0.449 359 L N 0.434 121.706 121.223 0.081 0.000 2.083 359 L HA -0.136 4.206 4.340 0.003 0.000 0.209 359 L C 2.702 179.530 176.870 -0.070 0.000 1.083 359 L CA 2.759 57.616 54.840 0.027 0.000 0.752 359 L CB -0.759 41.300 42.059 -0.001 0.000 0.899 359 L HN 0.584 nan 8.230 nan 0.000 0.433 360 T N -4.119 110.339 114.554 -0.161 0.000 3.035 360 T HA -0.088 4.264 4.350 0.003 0.000 0.268 360 T C 1.547 175.898 174.700 -0.582 0.000 1.109 360 T CA 1.098 62.994 62.100 -0.339 0.000 1.119 360 T CB -0.587 68.006 68.868 -0.459 0.000 0.900 360 T HN 0.316 nan 8.240 nan 0.000 0.503 361 F N -0.737 118.916 119.950 -0.495 0.000 2.383 361 F HA 0.373 4.902 4.527 0.003 0.000 0.287 361 F C 1.625 176.984 175.800 -0.735 0.000 1.069 361 F CA -0.187 57.283 58.000 -0.884 0.000 1.402 361 F CB 0.106 38.173 39.000 -1.555 0.000 1.116 361 F HN 0.179 nan 8.300 nan 0.000 0.549 362 W N 0.156 121.558 121.300 0.170 0.000 3.058 362 W HA 0.496 5.160 4.660 0.007 0.000 0.306 362 W C 1.139 177.703 176.519 0.074 0.000 1.188 362 W CA 0.267 57.676 57.345 0.107 0.000 1.651 362 W CB -0.183 29.317 29.460 0.066 0.000 1.051 362 W HN 0.124 nan 8.180 nan 0.000 0.592 363 G N 1.283 110.184 108.800 0.169 0.000 2.782 363 G HA2 -0.280 3.682 3.960 0.003 0.000 0.228 363 G HA3 -0.280 3.682 3.960 0.003 0.000 0.228 363 G C -1.676 173.173 174.900 -0.086 0.000 1.372 363 G CA -0.470 44.671 45.100 0.069 0.000 0.862 363 G HN -0.087 nan 8.290 nan 0.000 0.547 364 P HA -0.060 nan 4.420 nan 0.000 0.217 364 P C -1.112 176.022 177.300 -0.276 0.000 1.151 364 P CA 2.478 65.424 63.100 -0.257 0.000 0.849 364 P CB -0.503 31.034 31.700 -0.272 0.000 0.787 365 P HA -0.115 nan 4.420 nan 0.000 0.221 365 P C 1.665 178.890 177.300 -0.126 0.000 1.145 365 P CA 0.772 63.751 63.100 -0.201 0.000 0.795 365 P CB -0.418 31.192 31.700 -0.151 0.000 0.775 366 V N -0.439 119.435 119.914 -0.067 0.000 2.469 366 V HA -0.216 3.906 4.120 0.003 0.000 0.251 366 V C 2.110 178.129 176.094 -0.125 0.000 1.064 366 V CA 1.729 64.013 62.300 -0.027 0.000 1.066 366 V CB -0.745 31.165 31.823 0.146 0.000 0.667 366 V HN -0.056 nan 8.190 nan 0.000 0.461 367 V N 0.577 120.352 119.914 -0.231 0.000 2.261 367 V HA -0.151 3.971 4.120 0.003 0.000 0.246 367 V C 2.705 178.602 176.094 -0.329 0.000 1.047 367 V CA 2.223 64.300 62.300 -0.371 0.000 1.015 367 V CB -1.591 29.815 31.823 -0.694 0.000 0.642 367 V HN 0.600 nan 8.190 nan 0.000 0.446 368 G N -0.644 107.983 108.800 -0.287 0.000 2.422 368 G HA2 -0.285 3.677 3.960 0.003 0.000 0.218 368 G HA3 -0.285 3.677 3.960 0.003 0.000 0.218 368 G C 1.650 176.320 174.900 -0.383 0.000 1.146 368 G CA 1.020 45.920 45.100 -0.333 0.000 0.769 368 G HN 0.470 nan 8.290 nan 0.000 0.547 369 K N 0.150 120.410 120.400 -0.233 0.000 2.009 369 K HA -0.083 4.239 4.320 0.003 0.000 0.210 369 K C 2.591 179.067 176.600 -0.206 0.000 1.049 369 K CA 1.521 57.696 56.287 -0.186 0.000 0.929 369 K CB -0.365 32.053 32.500 -0.137 0.000 0.714 369 K HN 0.185 nan 8.250 nan 0.000 0.440 370 V N 1.887 121.686 119.914 -0.191 0.000 2.287 370 V HA -0.278 3.843 4.120 0.003 0.000 0.248 370 V C 2.272 178.242 176.094 -0.207 0.000 1.053 370 V CA 1.969 64.177 62.300 -0.153 0.000 1.027 370 V CB -0.404 31.361 31.823 -0.097 0.000 0.646 370 V HN 0.379 nan 8.190 nan 0.000 0.447 371 K N -0.324 119.862 120.400 -0.357 0.000 2.025 371 K HA -0.189 4.133 4.320 0.003 0.000 0.207 371 K C 2.400 178.692 176.600 -0.514 0.000 1.049 371 K CA 1.528 57.528 56.287 -0.478 0.000 0.933 371 K CB -0.282 31.754 32.500 -0.774 0.000 0.714 371 K HN 0.324 nan 8.250 nan 0.000 0.438 372 R N 1.770 121.872 120.500 -0.663 0.000 2.073 372 R HA -0.174 4.168 4.340 0.003 0.000 0.234 372 R C 1.803 178.065 176.300 -0.063 0.000 1.134 372 R CA 1.763 57.730 56.100 -0.222 0.000 0.952 372 R CB 0.005 30.241 30.300 -0.107 0.000 0.850 372 R HN 0.241 nan 8.270 nan 0.000 0.433 373 E N 0.333 120.473 120.200 -0.100 0.000 2.072 373 E HA -0.199 4.152 4.350 0.003 0.000 0.191 373 E C 1.974 178.560 176.600 -0.024 0.000 0.985 373 E CA 1.072 57.443 56.400 -0.049 0.000 0.801 373 E CB -0.128 29.534 29.700 -0.064 0.000 0.750 373 E HN 0.208 nan 8.360 nan 0.000 0.452 374 L N 1.752 122.950 121.223 -0.041 0.000 2.017 374 L HA -0.209 4.133 4.340 0.003 0.000 0.208 374 L C 2.262 179.152 176.870 0.032 0.000 1.073 374 L CA 1.969 56.804 54.840 -0.009 0.000 0.745 374 L CB -0.444 41.601 42.059 -0.024 0.000 0.894 374 L HN 0.082 nan 8.230 nan 0.000 0.432 375 E N -0.527 119.705 120.200 0.052 0.000 2.058 375 E HA -0.280 4.072 4.350 0.003 0.000 0.194 375 E C 2.054 178.708 176.600 0.089 0.000 0.997 375 E CA 1.419 57.880 56.400 0.103 0.000 0.801 375 E CB -0.237 29.572 29.700 0.182 0.000 0.746 375 E HN 0.625 nan 8.360 nan 0.000 0.450 376 A N 0.842 123.705 122.820 0.071 0.000 1.933 376 A HA -0.137 4.184 4.320 0.003 0.000 0.218 376 A C 2.214 179.832 177.584 0.056 0.000 1.175 376 A CA 1.140 53.212 52.037 0.058 0.000 0.628 376 A CB -0.566 18.459 19.000 0.042 0.000 0.814 376 A HN 0.321 nan 8.150 nan 0.000 0.444 377 L N -0.791 120.466 121.223 0.057 0.000 2.109 377 L HA -0.124 4.218 4.340 0.003 0.000 0.207 377 L C 2.526 179.474 176.870 0.129 0.000 1.086 377 L CA 0.768 55.651 54.840 0.072 0.000 0.760 377 L CB -0.462 41.632 42.059 0.058 0.000 0.910 377 L HN 0.368 nan 8.230 nan 0.000 0.437 378 L N -0.266 121.048 121.223 0.151 0.000 2.012 378 L HA -0.260 4.082 4.340 0.003 0.000 0.210 378 L C 2.651 179.639 176.870 0.197 0.000 1.073 378 L CA 1.547 56.540 54.840 0.255 0.000 0.748 378 L CB -0.487 41.681 42.059 0.181 0.000 0.891 378 L HN 0.215 nan 8.230 nan 0.000 0.431 379 K N -0.183 120.284 120.400 0.113 0.000 2.026 379 K HA -0.244 4.077 4.320 0.003 0.000 0.208 379 K C 2.057 178.673 176.600 0.026 0.000 1.048 379 K CA 1.601 57.927 56.287 0.064 0.000 0.929 379 K CB -0.207 32.325 32.500 0.053 0.000 0.713 379 K HN 0.285 nan 8.250 nan 0.000 0.439 380 E N 1.154 121.373 120.200 0.031 0.000 2.160 380 E HA -0.220 4.132 4.350 0.003 0.000 0.195 380 E C 1.363 177.944 176.600 -0.033 0.000 0.991 380 E CA 1.210 57.613 56.400 0.004 0.000 0.810 380 E CB 0.209 29.919 29.700 0.017 0.000 0.742 380 E HN 0.317 nan 8.360 nan 0.000 0.466 381 Q N -1.410 118.366 119.800 -0.039 0.000 2.280 381 Q HA 0.158 4.499 4.340 0.003 0.000 0.201 381 Q C 0.647 176.362 176.000 -0.475 0.000 0.890 381 Q CA 0.331 56.025 55.803 -0.181 0.000 0.947 381 Q CB 1.240 29.952 28.738 -0.044 0.000 1.081 381 Q HN 0.435 nan 8.270 nan 0.000 0.502 382 G N 0.787 109.413 108.800 -0.289 0.000 2.143 382 G HA2 -0.279 3.683 3.960 0.003 0.000 0.249 382 G HA3 -0.279 3.683 3.960 0.003 0.000 0.249 382 G C -0.158 174.573 174.900 -0.280 0.000 0.981 382 G CA -0.296 44.636 45.100 -0.278 0.000 0.665 382 G HN 0.323 nan 8.290 nan 0.000 0.528 383 F N 0.547 120.502 119.950 0.009 0.000 2.412 383 F HA 0.494 5.022 4.527 0.002 0.000 0.348 383 F C 1.793 177.602 175.800 0.015 0.000 1.102 383 F CA 0.165 58.171 58.000 0.011 0.000 1.196 383 F CB 1.435 40.441 39.000 0.010 0.000 1.144 383 F HN -0.011 nan 8.300 nan 0.000 0.541 384 G N 1.761 110.683 108.800 0.204 0.000 2.534 384 G HA2 0.375 4.336 3.960 0.003 0.000 0.217 384 G HA3 0.375 4.336 3.960 0.003 0.000 0.217 384 G C 0.477 175.445 174.900 0.115 0.000 1.128 384 G CA 0.631 45.804 45.100 0.122 0.000 0.784 384 G HN 1.005 nan 8.290 nan 0.000 0.542 385 G N -2.031 106.849 108.800 0.133 0.000 2.441 385 G HA2 0.310 4.271 3.960 0.003 0.000 0.294 385 G HA3 0.310 4.271 3.960 0.003 0.000 0.294 385 G C 0.437 175.354 174.900 0.028 0.000 1.393 385 G CA 0.115 45.264 45.100 0.082 0.000 0.796 385 G HN 0.099 nan 8.290 nan 0.000 0.494 386 V N 0.387 120.299 119.914 -0.002 0.000 2.282 386 V HA -0.195 3.927 4.120 0.003 0.000 0.249 386 V C 3.149 179.181 176.094 -0.104 0.000 1.057 386 V CA 3.083 65.342 62.300 -0.069 0.000 1.032 386 V CB -1.001 30.803 31.823 -0.031 0.000 0.645 386 V HN 0.881 nan 8.190 nan 0.000 0.447 387 T N -0.455 114.072 114.554 -0.045 0.000 2.699 387 T HA -0.231 4.121 4.350 0.003 0.000 0.268 387 T C 1.612 176.284 174.700 -0.046 0.000 1.036 387 T CA 1.753 63.830 62.100 -0.038 0.000 1.147 387 T CB -0.434 68.434 68.868 -0.000 0.000 0.862 387 T HN 0.543 nan 8.240 nan 0.000 0.446 388 D N 1.311 121.699 120.400 -0.021 0.000 2.178 388 D HA -0.001 4.641 4.640 0.003 0.000 0.201 388 D C 2.185 178.417 176.300 -0.113 0.000 0.980 388 D CA 1.095 55.117 54.000 0.037 0.000 0.842 388 D CB -0.177 40.739 40.800 0.194 0.000 0.948 388 D HN 0.472 nan 8.370 nan 0.000 0.472 389 A N 0.565 123.102 122.820 -0.472 0.000 2.132 389 A HA 0.077 4.399 4.320 0.003 0.000 0.213 389 A C 1.281 178.598 177.584 -0.444 0.000 1.154 389 A CA -0.219 51.245 52.037 -0.955 0.000 0.753 389 A CB -0.239 17.971 19.000 -1.317 0.000 0.826 389 A HN 0.117 nan 8.150 nan 0.000 0.469 390 I N 0.887 121.300 120.570 -0.262 0.000 2.769 390 I HA 0.175 4.347 4.170 0.003 0.000 0.285 390 I C 1.524 177.521 176.117 -0.200 0.000 1.173 390 I CA 1.234 62.414 61.300 -0.200 0.000 1.389 390 I CB -0.234 37.699 38.000 -0.111 0.000 1.404 390 I HN 0.441 nan 8.210 nan 0.000 0.544 391 G N 4.535 113.123 108.800 -0.353 0.000 2.155 391 G HA2 -0.343 3.619 3.960 0.003 0.000 0.257 391 G HA3 -0.343 3.619 3.960 0.003 0.000 0.257 391 G C 1.116 175.986 174.900 -0.050 0.000 0.983 391 G CA 0.425 45.254 45.100 -0.453 0.000 0.676 391 G HN 0.866 nan 8.290 nan 0.000 0.528 392 A N 0.118 122.909 122.820 -0.049 0.000 1.986 392 A HA -0.019 4.303 4.320 0.003 0.000 0.220 392 A C 2.026 179.665 177.584 0.091 0.000 1.171 392 A CA 2.324 54.404 52.037 0.071 0.000 0.640 392 A CB -0.336 18.745 19.000 0.135 0.000 0.811 392 A HN 0.425 nan 8.150 nan 0.000 0.451 393 D N -0.776 119.642 120.400 0.029 0.000 2.178 393 D HA -0.121 4.521 4.640 0.003 0.000 0.201 393 D C 1.535 177.793 176.300 -0.070 0.000 0.980 393 D CA 1.098 55.069 54.000 -0.047 0.000 0.842 393 D CB -0.470 40.234 40.800 -0.159 0.000 0.948 393 D HN 0.675 nan 8.370 nan 0.000 0.472 394 H N -0.228 118.850 119.070 0.014 0.000 2.547 394 H HA 0.165 4.723 4.556 0.003 0.000 0.272 394 H C 1.385 176.756 175.328 0.072 0.000 0.989 394 H CA 0.489 56.578 56.048 0.068 0.000 1.214 394 H CB 0.565 30.425 29.762 0.163 0.000 1.389 394 H HN 0.141 nan 8.280 nan 0.000 0.577 395 R N 1.192 121.791 120.500 0.166 0.000 2.334 395 R HA 0.092 4.434 4.340 0.003 0.000 0.212 395 R C 0.945 177.292 176.300 0.079 0.000 0.897 395 R CA -0.164 56.008 56.100 0.121 0.000 1.056 395 R CB 0.676 31.049 30.300 0.122 0.000 1.046 395 R HN 0.291 nan 8.270 nan 0.000 0.513 396 R N 0.000 120.537 120.500 0.061 0.000 2.786 396 R HA 0.000 4.342 4.340 0.003 0.000 0.208 396 R CA 0.000 56.123 56.100 0.038 0.000 0.921 396 R CB 0.000 30.317 30.300 0.028 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535