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 2zix_1_A DATA FIRST_RESID 259 DATA SEQUENCE PLELRPGEYR VLLCVDIGET RGXXXRPELL RELQRLHVTH TVRKLHVGDF DATA SEQUENCE VWVAQETNXX XXANPGELVL DHIVERKRLD DLCSSIIDGR FREQKFRLKR DATA SEQUENCE CGLERRVYLV EEHGSVHNLS LPESTLLQAV TNTQVIDGFF VKRTADIKES DATA SEQUENCE AAYLALLTRG LQRLYQGHTL RSRPXXXXXX XXXXXXXXXX PLCSLLTFSD DATA SEQUENCE FNAGAIKNKA QSVREVFARQ LMQVRGVSGE KAAALVDRYS TPASLLAAYD DATA SEQUENCE ACATPKEQET LLSTIKCGRL QRNLGPALSR TLSQLYCSYG PLT 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 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P C 0.000 177.313 177.300 0.021 0.000 1.155 259 P CA 0.000 63.109 63.100 0.015 0.000 0.800 259 P CB 0.000 31.711 31.700 0.019 0.000 0.726 260 L N 2.502 123.733 121.223 0.013 0.000 2.397 260 L HA 0.317 4.657 4.340 -0.000 0.000 0.263 260 L C 0.826 177.701 176.870 0.009 0.000 1.136 260 L CA -0.055 54.794 54.840 0.014 0.000 1.019 260 L CB 0.022 42.083 42.059 0.002 0.000 1.352 260 L HN 0.385 nan 8.230 nan 0.000 0.420 261 E N 1.981 122.199 120.200 0.030 0.000 4.442 261 E HA 0.445 4.795 4.350 -0.000 0.000 0.185 261 E C -0.044 176.592 176.600 0.060 0.000 1.080 261 E CA -0.610 55.816 56.400 0.043 0.000 0.993 261 E CB 1.441 31.177 29.700 0.060 0.000 1.905 261 E HN 0.208 nan 8.360 nan 0.000 0.416 262 L N -0.419 120.855 121.223 0.085 0.000 4.630 262 L HA 0.112 4.452 4.340 -0.000 0.000 0.570 262 L C -1.499 175.433 176.870 0.104 0.000 0.652 262 L CA 0.519 55.412 54.840 0.088 0.000 2.305 262 L CB 0.160 42.272 42.059 0.089 0.000 1.688 262 L HN 0.602 nan 8.230 nan 0.000 0.484 263 R N -0.786 119.787 120.500 0.121 0.000 8.615 263 R HA 0.036 4.376 4.340 -0.000 0.000 0.249 263 R C -2.745 173.681 176.300 0.211 0.000 0.806 263 R CA 0.259 56.434 56.100 0.125 0.000 2.102 263 R CB -1.150 29.206 30.300 0.094 0.000 1.135 263 R HN -0.125 nan 8.270 nan 0.000 1.022 264 P HA 0.161 nan 4.420 nan 0.000 0.261 264 P C 0.084 177.507 177.300 0.206 0.000 1.288 264 P CA 1.460 64.713 63.100 0.255 0.000 0.751 264 P CB 0.227 32.015 31.700 0.146 0.000 1.103 265 G N -0.806 108.027 108.800 0.056 0.000 3.678 265 G HA2 0.002 3.962 3.960 -0.000 0.000 0.235 265 G HA3 0.002 3.962 3.960 -0.000 0.000 0.235 265 G C -0.012 174.707 174.900 -0.301 0.000 3.905 265 G CA -0.380 44.393 45.100 -0.546 0.000 0.513 265 G HN 0.053 nan 8.290 nan 0.000 0.266 266 E N 0.011 120.157 120.200 -0.091 0.000 2.176 266 E HA 0.355 4.705 4.350 -0.000 0.000 0.194 266 E C 0.631 177.266 176.600 0.059 0.000 0.947 266 E CA 0.004 56.403 56.400 -0.001 0.000 0.960 266 E CB 0.217 29.980 29.700 0.105 0.000 1.002 266 E HN 0.382 nan 8.360 nan 0.000 0.479 267 Y N 0.363 120.677 120.300 0.023 0.000 3.168 267 Y HA -0.237 4.313 4.550 0.000 0.000 0.207 267 Y C -0.876 175.045 175.900 0.034 0.000 1.280 267 Y CA 0.811 58.932 58.100 0.034 0.000 1.235 267 Y CB -2.941 35.509 38.460 -0.017 0.000 1.370 267 Y HN 0.147 nan 8.280 nan 0.000 0.537 268 R N -0.886 119.721 120.500 0.179 0.000 2.308 268 R HA 0.611 4.951 4.340 -0.000 0.000 0.325 268 R C 0.096 176.467 176.300 0.118 0.000 1.161 268 R CA -0.497 55.672 56.100 0.115 0.000 1.022 268 R CB 1.038 31.387 30.300 0.081 0.000 1.091 268 R HN 0.082 nan 8.270 nan 0.000 0.497 269 V N 3.494 123.485 119.914 0.129 0.000 3.503 269 V HA 0.569 4.689 4.120 -0.000 0.000 0.294 269 V C -0.096 176.078 176.094 0.133 0.000 1.102 269 V CA -0.623 61.779 62.300 0.170 0.000 0.979 269 V CB 1.558 33.517 31.823 0.227 0.000 1.240 269 V HN 0.716 nan 8.190 nan 0.000 0.444 270 L N 0.004 121.320 121.223 0.155 0.000 3.207 270 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 270 L C -2.376 174.452 176.870 -0.070 0.000 0.968 270 L CA -0.435 54.430 54.840 0.041 0.000 1.023 270 L CB 1.736 43.809 42.059 0.022 0.000 1.564 270 L HN 0.407 nan 8.230 nan 0.000 0.384 271 L N 2.336 123.469 121.223 -0.151 0.000 2.666 271 L HA 0.375 4.715 4.340 -0.000 0.000 0.258 271 L C -1.506 175.252 176.870 -0.185 0.000 0.991 271 L CA -0.120 54.540 54.840 -0.299 0.000 0.916 271 L CB 1.054 42.839 42.059 -0.457 0.000 1.199 271 L HN 0.843 nan 8.230 nan 0.000 0.439 272 C N 4.246 123.474 119.300 -0.120 0.000 2.350 272 C HA 0.644 5.104 4.460 -0.000 0.000 0.348 272 C C 1.272 176.273 174.990 0.017 0.000 1.260 272 C CA -0.420 58.562 59.018 -0.059 0.000 1.966 272 C CB 0.984 28.711 27.740 -0.022 0.000 2.380 272 C HN 0.623 nan 8.230 nan 0.000 0.535 273 V N 4.068 123.952 119.914 -0.049 0.000 4.089 273 V HA 0.592 4.712 4.120 -0.000 0.000 0.267 273 V C 0.063 176.282 176.094 0.208 0.000 0.997 273 V CA 0.414 62.735 62.300 0.035 0.000 0.788 273 V CB 0.197 31.826 31.823 -0.322 0.000 1.175 273 V HN 0.930 nan 8.190 nan 0.000 0.383 274 D N -2.075 118.455 120.400 0.217 0.000 2.712 274 D HA 0.530 5.169 4.640 -0.000 0.000 0.252 274 D C -0.068 176.272 176.300 0.068 0.000 1.123 274 D CA -0.621 53.471 54.000 0.152 0.000 1.109 274 D CB 1.803 42.716 40.800 0.188 0.000 1.313 274 D HN 0.341 nan 8.370 nan 0.000 0.629 275 I N -0.485 120.115 120.570 0.049 0.000 4.310 275 I HA 0.263 4.432 4.170 -0.000 0.000 0.328 275 I C 1.673 177.806 176.117 0.026 0.000 1.406 275 I CA -0.361 60.951 61.300 0.021 0.000 1.174 275 I CB 0.996 38.993 38.000 -0.005 0.000 1.279 275 I HN 0.630 nan 8.210 nan 0.000 0.471 276 G N 0.932 109.760 108.800 0.047 0.000 2.586 276 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.215 276 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.215 276 G C 1.071 175.999 174.900 0.047 0.000 1.128 276 G CA 0.817 45.943 45.100 0.044 0.000 0.774 276 G HN 0.471 nan 8.290 nan 0.000 0.543 277 E N -1.414 118.819 120.200 0.055 0.000 2.676 277 E HA 0.094 4.444 4.350 -0.000 0.000 0.225 277 E C 1.420 178.039 176.600 0.032 0.000 0.944 277 E CA 0.597 57.031 56.400 0.058 0.000 1.156 277 E CB 0.909 30.673 29.700 0.107 0.000 1.117 277 E HN 0.455 nan 8.360 nan 0.000 0.523 278 T N -1.785 112.779 114.554 0.017 0.000 1.559 278 T HA 0.209 4.559 4.350 -0.000 0.000 0.177 278 T C 0.805 175.502 174.700 -0.005 0.000 0.688 278 T CA -0.652 61.447 62.100 -0.001 0.000 1.094 278 T CB -0.242 68.615 68.868 -0.019 0.000 3.358 278 T HN -0.167 nan 8.240 nan 0.000 0.413 279 R N 2.495 122.987 120.500 -0.014 0.000 4.597 279 R HA 0.263 4.602 4.340 -0.000 0.000 0.166 279 R C 0.960 177.256 176.300 -0.006 0.000 2.235 279 R CA 0.860 56.953 56.100 -0.013 0.000 1.730 279 R CB -1.651 28.637 30.300 -0.019 0.000 1.214 279 R HN 0.945 nan 8.270 nan 0.000 0.721 285 P HA 0.038 nan 4.420 nan 0.000 0.252 285 P C 0.157 177.457 177.300 0.001 0.000 1.635 285 P CA 0.054 63.155 63.100 0.002 0.000 1.206 285 P CB 0.191 31.897 31.700 0.010 0.000 1.911 286 E N 0.624 120.822 120.200 -0.002 0.000 2.401 286 E HA -0.189 4.160 4.350 -0.000 0.000 0.204 286 E C 0.631 177.230 176.600 -0.003 0.000 1.036 286 E CA 0.708 57.106 56.400 -0.003 0.000 0.856 286 E CB -0.018 29.679 29.700 -0.004 0.000 0.770 286 E HN 0.312 nan 8.360 nan 0.000 0.527 287 L N -0.210 121.010 121.223 -0.005 0.000 3.573 287 L HA 0.231 4.571 4.340 -0.000 0.000 0.335 287 L C 0.623 177.490 176.870 -0.005 0.000 1.321 287 L CA 0.086 54.919 54.840 -0.011 0.000 1.009 287 L CB 0.464 42.507 42.059 -0.027 0.000 1.417 287 L HN 0.012 nan 8.230 nan 0.000 0.619 288 L N 0.300 121.531 121.223 0.014 0.000 1.913 288 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 288 L C 2.266 179.163 176.870 0.044 0.000 1.117 288 L CA 1.002 55.874 54.840 0.053 0.000 0.798 288 L CB -0.173 41.923 42.059 0.061 0.000 0.893 288 L HN 0.420 nan 8.230 nan 0.000 0.440 289 R N 0.088 120.602 120.500 0.024 0.000 2.369 289 R HA -0.136 4.204 4.340 -0.000 0.000 0.200 289 R C 1.374 177.673 176.300 -0.002 0.000 1.046 289 R CA 0.665 56.764 56.100 -0.002 0.000 1.057 289 R CB -0.487 29.808 30.300 -0.008 0.000 0.888 289 R HN 0.517 nan 8.270 nan 0.000 0.474 290 E N 1.384 121.586 120.200 0.003 0.000 2.268 290 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 290 E C 1.463 178.063 176.600 -0.001 0.000 0.995 290 E CA 0.825 57.226 56.400 0.001 0.000 0.836 290 E CB 0.134 29.834 29.700 0.000 0.000 0.763 290 E HN 0.543 nan 8.360 nan 0.000 0.491 291 L N -0.668 120.554 121.223 -0.001 0.000 2.425 291 L HA 0.065 4.404 4.340 -0.000 0.000 0.215 291 L C 2.168 179.030 176.870 -0.013 0.000 1.065 291 L CA 0.234 55.071 54.840 -0.005 0.000 0.842 291 L CB -0.106 41.954 42.059 0.001 0.000 1.033 291 L HN -0.041 nan 8.230 nan 0.000 0.474 292 Q N -0.081 119.700 119.800 -0.031 0.000 2.451 292 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 292 Q C 1.786 177.784 176.000 -0.004 0.000 0.947 292 Q CA 0.237 56.014 55.803 -0.042 0.000 0.937 292 Q CB 0.189 28.855 28.738 -0.120 0.000 1.025 292 Q HN 0.245 nan 8.270 nan 0.000 0.511 293 R N 0.266 120.764 120.500 -0.003 0.000 2.316 293 R HA 0.013 4.353 4.340 -0.000 0.000 0.202 293 R C 0.923 177.235 176.300 0.019 0.000 1.029 293 R CA 0.545 56.647 56.100 0.004 0.000 1.018 293 R CB 0.242 30.542 30.300 -0.000 0.000 0.888 293 R HN 0.119 nan 8.270 nan 0.000 0.471 294 L N 0.012 121.252 121.223 0.027 0.000 3.066 294 L HA 0.183 4.523 4.340 -0.000 0.000 0.265 294 L C -0.878 176.043 176.870 0.085 0.000 1.232 294 L CA -0.290 54.574 54.840 0.040 0.000 1.031 294 L CB 0.014 42.082 42.059 0.015 0.000 1.379 294 L HN 0.233 nan 8.230 nan 0.000 0.563 295 H N -0.783 118.269 119.070 -0.031 0.000 2.630 295 H HA -0.158 4.397 4.556 -0.000 0.000 0.301 295 H C -1.634 173.678 175.328 -0.027 0.000 0.887 295 H CA 0.620 56.648 56.048 -0.033 0.000 0.977 295 H CB -0.850 28.898 29.762 -0.024 0.000 1.596 295 H HN 0.027 nan 8.280 nan 0.000 0.320 296 V N 4.019 123.849 119.914 -0.141 0.000 2.924 296 V HA 0.220 4.340 4.120 -0.000 0.000 0.300 296 V C 0.198 176.227 176.094 -0.108 0.000 1.227 296 V CA -0.457 61.743 62.300 -0.168 0.000 0.954 296 V CB 2.350 34.123 31.823 -0.083 0.000 1.055 296 V HN 0.777 nan 8.190 nan 0.000 0.429 297 T N 1.580 116.080 114.554 -0.090 0.000 3.121 297 T HA 0.138 4.488 4.350 -0.000 0.000 0.256 297 T C 0.185 174.939 174.700 0.089 0.000 0.942 297 T CA -0.327 61.766 62.100 -0.011 0.000 1.158 297 T CB -1.009 67.855 68.868 -0.006 0.000 0.963 297 T HN 0.846 nan 8.240 nan 0.000 0.660 298 H N 1.085 120.130 119.070 -0.042 0.000 2.964 298 H HA 0.219 4.775 4.556 -0.000 0.000 0.328 298 H C -0.513 174.788 175.328 -0.045 0.000 1.030 298 H CA -0.829 55.188 56.048 -0.051 0.000 1.445 298 H CB -0.185 29.549 29.762 -0.047 0.000 1.449 298 H HN 0.366 nan 8.280 nan 0.000 0.581 299 T N 5.032 119.568 114.554 -0.030 0.000 3.149 299 T HA 0.273 4.623 4.350 -0.000 0.000 0.373 299 T C -0.094 174.515 174.700 -0.152 0.000 1.364 299 T CA -0.739 61.304 62.100 -0.096 0.000 1.110 299 T CB 0.145 68.987 68.868 -0.042 0.000 1.127 299 T HN 0.560 nan 8.240 nan 0.000 0.576 300 V N 5.791 125.560 119.914 -0.242 0.000 2.385 300 V HA 0.675 4.795 4.120 -0.000 0.000 0.269 300 V C -0.175 175.855 176.094 -0.106 0.000 1.043 300 V CA -0.445 61.744 62.300 -0.186 0.000 0.906 300 V CB 0.111 31.786 31.823 -0.247 0.000 0.995 300 V HN 0.867 nan 8.190 nan 0.000 0.467 301 R N 4.065 124.534 120.500 -0.051 0.000 2.680 301 R HA 0.520 4.860 4.340 -0.000 0.000 0.269 301 R C -1.333 174.975 176.300 0.012 0.000 1.026 301 R CA -1.214 54.877 56.100 -0.016 0.000 0.889 301 R CB 1.502 31.803 30.300 0.001 0.000 1.241 301 R HN 0.433 nan 8.270 nan 0.000 0.463 302 K N 2.170 122.573 120.400 0.006 0.000 2.363 302 K HA 0.275 4.595 4.320 -0.000 0.000 0.289 302 K C -1.025 175.604 176.600 0.049 0.000 1.063 302 K CA 0.006 56.295 56.287 0.004 0.000 0.967 302 K CB 0.312 32.784 32.500 -0.046 0.000 0.987 302 K HN 0.505 nan 8.250 nan 0.000 0.473 303 L N 6.169 127.459 121.223 0.112 0.000 2.543 303 L HA 0.243 4.583 4.340 -0.000 0.000 0.265 303 L C -1.367 175.669 176.870 0.276 0.000 0.945 303 L CA -0.727 54.250 54.840 0.228 0.000 0.869 303 L CB 1.872 44.020 42.059 0.149 0.000 1.294 303 L HN 0.871 nan 8.230 nan 0.000 0.405 304 H N 3.069 122.160 119.070 0.035 0.000 2.632 304 H HA 0.554 5.110 4.556 -0.000 0.000 0.258 304 H C -0.121 175.216 175.328 0.014 0.000 1.278 304 H CA -0.959 55.102 56.048 0.022 0.000 1.352 304 H CB 1.697 31.471 29.762 0.020 0.000 1.418 304 H HN 0.266 nan 8.280 nan 0.000 0.513 305 V N 1.341 121.262 119.914 0.012 0.000 5.453 305 V HA 0.302 4.422 4.120 -0.000 0.000 0.762 305 V C 0.221 176.279 176.094 -0.060 0.000 2.341 305 V CA 0.504 62.774 62.300 -0.051 0.000 3.528 305 V CB 0.077 31.852 31.823 -0.080 0.000 0.928 305 V HN 1.149 nan 8.190 nan 0.000 0.519 306 G N -0.899 107.863 108.800 -0.064 0.000 2.519 306 G HA2 0.396 4.355 3.960 -0.000 0.000 0.292 306 G HA3 0.396 4.355 3.960 -0.000 0.000 0.292 306 G C -0.445 174.334 174.900 -0.202 0.000 1.507 306 G CA 0.287 45.310 45.100 -0.127 0.000 0.806 306 G HN -0.131 nan 8.290 nan 0.000 0.523 307 D N -0.412 119.757 120.400 -0.385 0.000 2.327 307 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 307 D C 0.539 176.369 176.300 -0.783 0.000 1.036 307 D CA 2.284 55.727 54.000 -0.928 0.000 0.897 307 D CB -0.160 39.772 40.800 -1.448 0.000 1.117 307 D HN 0.266 nan 8.370 nan 0.000 0.471 308 F N -2.794 117.127 119.950 -0.049 0.000 2.789 308 F HA 0.633 5.160 4.527 0.000 0.000 0.319 308 F C -0.214 175.502 175.800 -0.141 0.000 1.168 308 F CA -1.065 56.880 58.000 -0.091 0.000 0.934 308 F CB 1.538 40.474 39.000 -0.108 0.000 1.375 308 F HN -0.162 nan 8.300 nan 0.000 0.480 309 V N -1.272 118.643 119.914 0.002 0.000 3.180 309 V HA 0.025 4.145 4.120 -0.000 0.000 0.266 309 V C -1.705 174.305 176.094 -0.140 0.000 1.885 309 V CA -1.725 60.497 62.300 -0.129 0.000 0.975 309 V CB 1.946 33.757 31.823 -0.019 0.000 1.338 309 V HN 0.805 nan 8.190 nan 0.000 0.463 310 W N 3.354 124.621 121.300 -0.055 0.000 2.701 310 W HA 0.244 4.903 4.660 -0.001 0.000 0.448 310 W C 0.260 176.734 176.519 -0.075 0.000 1.118 310 W CA 0.361 57.673 57.345 -0.056 0.000 1.608 310 W CB 0.007 29.421 29.460 -0.077 0.000 1.650 310 W HN 0.451 nan 8.180 nan 0.000 0.435 311 V N 1.605 121.539 119.914 0.032 0.000 2.270 311 V HA 0.618 4.737 4.120 -0.000 0.000 0.263 311 V C 0.659 176.762 176.094 0.015 0.000 1.066 311 V CA -1.156 61.144 62.300 0.000 0.000 0.857 311 V CB -0.267 31.545 31.823 -0.018 0.000 1.099 311 V HN 0.320 nan 8.190 nan 0.000 0.476 312 A N 5.084 127.919 122.820 0.025 0.000 2.261 312 A HA 0.678 4.998 4.320 -0.000 0.000 0.275 312 A C 0.347 177.950 177.584 0.032 0.000 1.246 312 A CA -0.095 51.969 52.037 0.045 0.000 0.810 312 A CB 0.312 19.341 19.000 0.049 0.000 1.168 312 A HN 0.942 nan 8.150 nan 0.000 0.506 313 Q N -1.915 117.913 119.800 0.046 0.000 2.472 313 Q HA 0.288 4.628 4.340 -0.000 0.000 0.281 313 Q C -0.249 175.785 176.000 0.057 0.000 0.997 313 Q CA -0.005 55.828 55.803 0.050 0.000 0.828 313 Q CB 1.607 30.373 28.738 0.047 0.000 1.443 313 Q HN 0.931 nan 8.270 nan 0.000 0.390 314 E N 0.097 120.333 120.200 0.060 0.000 2.290 314 E HA 0.063 4.413 4.350 -0.000 0.000 0.199 314 E C -0.533 176.097 176.600 0.050 0.000 0.912 314 E CA 0.964 57.398 56.400 0.058 0.000 0.924 314 E CB 0.584 30.322 29.700 0.062 0.000 0.901 314 E HN 0.649 nan 8.360 nan 0.000 0.487 315 T N 1.712 116.296 114.554 0.051 0.000 3.875 315 T HA -0.159 4.191 4.350 -0.000 0.000 0.381 315 T C -0.682 174.042 174.700 0.040 0.000 0.760 315 T CA 0.775 62.902 62.100 0.044 0.000 2.040 315 T CB -2.451 66.440 68.868 0.039 0.000 1.778 315 T HN 0.760 nan 8.240 nan 0.000 0.822 322 N N 0.506 119.243 118.700 0.061 0.000 2.699 322 N HA -0.128 4.612 4.740 -0.000 0.000 0.256 322 N C -2.473 173.106 175.510 0.115 0.000 0.993 322 N CA 1.441 54.542 53.050 0.085 0.000 0.759 322 N CB -1.098 37.442 38.487 0.088 0.000 0.906 322 N HN 0.492 nan 8.380 nan 0.000 0.541 323 P HA 0.247 nan 4.420 nan 0.000 0.271 323 P C 0.712 178.108 177.300 0.160 0.000 1.244 323 P CA 0.203 63.373 63.100 0.117 0.000 0.793 323 P CB 0.333 32.084 31.700 0.084 0.000 0.984 324 G N 0.790 109.700 108.800 0.182 0.000 3.772 324 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.339 324 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.339 324 G C -0.344 174.613 174.900 0.095 0.000 1.036 324 G CA -0.132 45.065 45.100 0.161 0.000 1.296 324 G HN 0.622 nan 8.290 nan 0.000 0.557 325 E N 1.610 121.803 120.200 -0.012 0.000 2.675 325 E HA 0.102 4.452 4.350 -0.000 0.000 0.388 325 E C 0.833 177.282 176.600 -0.253 0.000 1.064 325 E CA -0.474 55.793 56.400 -0.222 0.000 0.749 325 E CB 0.077 29.419 29.700 -0.596 0.000 1.534 325 E HN 0.282 nan 8.360 nan 0.000 0.388 326 L N 1.257 122.420 121.223 -0.099 0.000 2.022 326 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 326 L C 1.070 177.906 176.870 -0.057 0.000 1.076 326 L CA 1.536 56.338 54.840 -0.064 0.000 0.749 326 L CB -0.453 41.577 42.059 -0.049 0.000 0.903 326 L HN 0.418 nan 8.230 nan 0.000 0.439 327 V N -0.530 119.350 119.914 -0.058 0.000 3.576 327 V HA -0.223 3.897 4.120 -0.000 0.000 0.511 327 V C -0.727 175.268 176.094 -0.165 0.000 0.682 327 V CA -0.582 61.697 62.300 -0.034 0.000 2.064 327 V CB -0.514 31.327 31.823 0.030 0.000 2.487 327 V HN 0.298 nan 8.190 nan 0.000 0.511 328 L N 5.775 126.813 121.223 -0.307 0.000 2.331 328 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 328 L C 1.270 177.795 176.870 -0.576 0.000 1.106 328 L CA 0.730 55.184 54.840 -0.644 0.000 0.824 328 L CB 1.040 42.328 42.059 -1.286 0.000 1.142 328 L HN 0.824 nan 8.230 nan 0.000 0.443 329 D N 2.278 122.349 120.400 -0.548 0.000 2.466 329 D HA -0.217 4.422 4.640 -0.000 0.000 0.212 329 D C -0.126 175.980 176.300 -0.323 0.000 0.987 329 D CA 1.448 55.211 54.000 -0.395 0.000 1.008 329 D CB -0.702 39.889 40.800 -0.349 0.000 0.845 329 D HN 0.735 nan 8.370 nan 0.000 0.483 330 H N -1.428 117.511 119.070 -0.220 0.000 2.710 330 H HA 0.700 5.256 4.556 -0.000 0.000 0.361 330 H C -0.362 174.985 175.328 0.031 0.000 1.175 330 H CA -1.212 54.771 56.048 -0.108 0.000 1.206 330 H CB 2.355 32.068 29.762 -0.082 0.000 1.750 330 H HN -0.092 nan 8.280 nan 0.000 0.553 331 I N 0.717 121.366 120.570 0.131 0.000 2.894 331 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 331 I C -1.630 174.503 176.117 0.027 0.000 1.188 331 I CA -0.754 60.580 61.300 0.057 0.000 1.014 331 I CB 2.118 40.077 38.000 -0.069 0.000 1.242 331 I HN 0.412 nan 8.210 nan 0.000 0.430 332 V N 6.275 126.205 119.914 0.027 0.000 2.509 332 V HA 0.383 4.503 4.120 -0.000 0.000 0.289 332 V C -0.293 175.785 176.094 -0.027 0.000 1.026 332 V CA -0.476 61.857 62.300 0.055 0.000 0.872 332 V CB 1.415 33.275 31.823 0.062 0.000 1.017 332 V HN 0.777 nan 8.190 nan 0.000 0.436 333 E N 4.262 124.511 120.200 0.082 0.000 2.292 333 E HA 0.755 5.105 4.350 -0.000 0.000 0.258 333 E C -0.339 176.473 176.600 0.352 0.000 1.115 333 E CA -0.785 55.648 56.400 0.055 0.000 0.929 333 E CB 1.343 30.995 29.700 -0.079 0.000 1.161 333 E HN 0.560 nan 8.360 nan 0.000 0.453 334 R N 1.685 122.329 120.500 0.241 0.000 7.093 334 R HA 0.051 4.391 4.340 -0.000 0.000 0.264 334 R C -2.004 174.331 176.300 0.058 0.000 0.827 334 R CA -0.207 55.937 56.100 0.074 0.000 1.788 334 R CB 0.191 30.517 30.300 0.044 0.000 1.201 334 R HN 0.615 nan 8.270 nan 0.000 0.847 335 K N 2.270 122.676 120.400 0.009 0.000 2.575 335 K HA 0.357 4.676 4.320 -0.000 0.000 0.279 335 K C -0.977 175.588 176.600 -0.058 0.000 0.969 335 K CA -0.924 55.377 56.287 0.023 0.000 0.868 335 K CB 2.044 34.573 32.500 0.048 0.000 1.457 335 K HN 0.533 nan 8.250 nan 0.000 0.426 336 R N 1.963 122.431 120.500 -0.052 0.000 2.697 336 R HA -0.021 4.319 4.340 -0.000 0.000 0.265 336 R C 1.008 177.222 176.300 -0.143 0.000 1.009 336 R CA 0.302 56.333 56.100 -0.115 0.000 1.099 336 R CB 0.307 30.570 30.300 -0.062 0.000 0.965 336 R HN 0.658 nan 8.270 nan 0.000 0.428 337 L N 2.756 123.843 121.223 -0.225 0.000 2.083 337 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 337 L C 1.692 178.509 176.870 -0.089 0.000 1.083 337 L CA 2.063 56.797 54.840 -0.177 0.000 0.752 337 L CB -0.361 41.574 42.059 -0.206 0.000 0.899 337 L HN 0.836 nan 8.230 nan 0.000 0.433 338 D N -0.464 119.905 120.400 -0.053 0.000 2.230 338 D HA -0.320 4.320 4.640 -0.000 0.000 0.189 338 D C 1.637 177.935 176.300 -0.004 0.000 1.006 338 D CA 2.427 56.433 54.000 0.010 0.000 0.853 338 D CB 0.086 40.916 40.800 0.050 0.000 0.959 338 D HN 0.383 nan 8.370 nan 0.000 0.449 339 D N -2.234 118.158 120.400 -0.012 0.000 2.514 339 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 339 D C 1.551 177.857 176.300 0.011 0.000 1.036 339 D CA -0.179 53.827 54.000 0.009 0.000 0.911 339 D CB 0.119 40.922 40.800 0.005 0.000 1.145 339 D HN 0.128 nan 8.370 nan 0.000 0.495 340 L N 0.405 121.626 121.223 -0.003 0.000 2.456 340 L HA 0.001 4.341 4.340 -0.000 0.000 0.224 340 L C 1.924 178.792 176.870 -0.003 0.000 1.148 340 L CA 0.492 55.336 54.840 0.006 0.000 0.825 340 L CB -0.216 41.843 42.059 0.001 0.000 0.937 340 L HN 0.285 nan 8.230 nan 0.000 0.450 341 C N -0.590 118.700 119.300 -0.015 0.000 2.382 341 C HA -0.288 4.172 4.460 -0.000 0.000 0.281 341 C C 2.914 177.899 174.990 -0.008 0.000 1.191 341 C CA 1.828 60.833 59.018 -0.022 0.000 1.772 341 C CB -0.967 26.755 27.740 -0.030 0.000 2.013 341 C HN 0.673 nan 8.230 nan 0.000 0.437 342 S N 0.211 115.911 115.700 -0.001 0.000 2.547 342 S HA -0.169 4.301 4.470 -0.000 0.000 0.255 342 S C 1.710 176.319 174.600 0.015 0.000 0.977 342 S CA 1.308 59.510 58.200 0.003 0.000 0.960 342 S CB -0.455 62.749 63.200 0.007 0.000 0.746 342 S HN 0.849 nan 8.310 nan 0.000 0.532 343 S N 0.424 116.138 115.700 0.023 0.000 2.497 343 S HA 0.230 4.700 4.470 -0.000 0.000 0.218 343 S C 1.382 176.019 174.600 0.062 0.000 1.023 343 S CA -0.167 58.062 58.200 0.048 0.000 0.913 343 S CB -0.083 63.154 63.200 0.061 0.000 0.800 343 S HN 0.521 nan 8.310 nan 0.000 0.505 344 I N 0.092 120.675 120.570 0.021 0.000 3.941 344 I HA 0.465 4.635 4.170 -0.000 0.000 0.321 344 I C 0.783 176.898 176.117 -0.003 0.000 1.284 344 I CA 0.166 61.464 61.300 -0.003 0.000 1.226 344 I CB 0.265 38.215 38.000 -0.083 0.000 1.045 344 I HN 0.259 nan 8.210 nan 0.000 0.420 345 I N 1.824 122.393 120.570 -0.002 0.000 3.826 345 I HA 0.125 4.295 4.170 -0.000 0.000 0.319 345 I C 0.356 176.475 176.117 0.003 0.000 1.394 345 I CA 0.406 61.701 61.300 -0.008 0.000 1.197 345 I CB -1.137 36.852 38.000 -0.019 0.000 1.096 345 I HN 0.419 nan 8.210 nan 0.000 0.409 346 D N -1.911 118.501 120.400 0.020 0.000 2.430 346 D HA 0.257 4.897 4.640 -0.000 0.000 0.101 346 D C 1.285 177.609 176.300 0.040 0.000 1.480 346 D CA 0.789 54.803 54.000 0.023 0.000 1.375 346 D CB 0.379 41.191 40.800 0.019 0.000 2.356 346 D HN 0.035 nan 8.370 nan 0.000 0.215 347 G N -0.223 108.614 108.800 0.062 0.000 4.320 347 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.150 347 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.150 347 G C 1.201 176.165 174.900 0.107 0.000 0.889 347 G CA 0.398 45.549 45.100 0.085 0.000 0.877 347 G HN 0.187 nan 8.290 nan 0.000 0.425 348 R N -0.287 120.263 120.500 0.083 0.000 2.246 348 R HA -0.275 4.065 4.340 -0.000 0.000 0.266 348 R C 2.042 178.405 176.300 0.106 0.000 1.163 348 R CA 2.200 58.345 56.100 0.075 0.000 0.992 348 R CB -0.573 29.768 30.300 0.068 0.000 0.895 348 R HN 0.403 nan 8.270 nan 0.000 0.465 349 F N 1.245 121.201 119.950 0.010 0.000 2.094 349 F HA -0.354 4.172 4.527 -0.002 0.000 0.300 349 F C 2.122 177.927 175.800 0.009 0.000 1.217 349 F CA 2.322 60.328 58.000 0.009 0.000 1.229 349 F CB -0.786 38.221 39.000 0.010 0.000 0.934 349 F HN -0.059 nan 8.300 nan 0.000 0.542 350 R N 0.098 120.187 120.500 -0.685 0.000 2.200 350 R HA -0.192 4.147 4.340 -0.000 0.000 0.234 350 R C 2.002 178.120 176.300 -0.302 0.000 1.127 350 R CA 1.421 57.058 56.100 -0.770 0.000 0.989 350 R CB -0.591 29.411 30.300 -0.496 0.000 0.869 350 R HN 0.620 nan 8.270 nan 0.000 0.459 351 E N 1.370 121.486 120.200 -0.139 0.000 2.004 351 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 351 E C 1.929 178.538 176.600 0.014 0.000 0.987 351 E CA 1.204 57.601 56.400 -0.005 0.000 0.822 351 E CB -0.326 29.385 29.700 0.018 0.000 0.779 351 E HN 0.011 nan 8.360 nan 0.000 0.458 352 Q N 0.330 120.124 119.800 -0.009 0.000 2.217 352 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 352 Q C 1.966 177.928 176.000 -0.063 0.000 0.988 352 Q CA 1.888 57.678 55.803 -0.021 0.000 0.878 352 Q CB -0.190 28.557 28.738 0.015 0.000 0.909 352 Q HN 0.129 nan 8.270 nan 0.000 0.424 353 K N -0.518 119.808 120.400 -0.123 0.000 2.074 353 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 353 K C 1.541 178.098 176.600 -0.072 0.000 1.048 353 K CA 1.377 57.543 56.287 -0.202 0.000 0.926 353 K CB -0.435 31.733 32.500 -0.553 0.000 0.713 353 K HN 0.368 nan 8.250 nan 0.000 0.444 354 F N 1.572 121.427 119.950 -0.158 0.000 2.797 354 F HA 0.110 4.637 4.527 0.000 0.000 0.302 354 F C 0.572 176.344 175.800 -0.047 0.000 1.130 354 F CA -0.502 57.449 58.000 -0.083 0.000 1.387 354 F CB 0.016 38.967 39.000 -0.082 0.000 1.107 354 F HN -0.175 nan 8.300 nan 0.000 0.577 355 R N 1.944 122.304 120.500 -0.234 0.000 2.401 355 R HA 0.193 4.533 4.340 -0.000 0.000 0.299 355 R C 0.260 176.390 176.300 -0.284 0.000 1.064 355 R CA -0.076 55.859 56.100 -0.275 0.000 1.000 355 R CB -0.072 30.155 30.300 -0.120 0.000 0.973 355 R HN 0.383 nan 8.270 nan 0.000 0.438 356 L N 3.128 124.162 121.223 -0.314 0.000 3.965 356 L HA -0.322 4.018 4.340 -0.000 0.000 0.476 356 L C 0.004 176.751 176.870 -0.206 0.000 1.201 356 L CA 1.259 55.972 54.840 -0.212 0.000 0.710 356 L CB -0.375 41.630 42.059 -0.090 0.000 1.509 356 L HN 0.944 nan 8.230 nan 0.000 0.815 357 K N 0.396 120.579 120.400 -0.362 0.000 2.467 357 K HA 0.108 4.428 4.320 -0.000 0.000 0.231 357 K C 1.676 178.259 176.600 -0.028 0.000 1.065 357 K CA 0.420 56.604 56.287 -0.171 0.000 1.004 357 K CB -0.084 32.337 32.500 -0.132 0.000 1.309 357 K HN 0.508 nan 8.250 nan 0.000 0.462 358 R N 1.184 121.714 120.500 0.049 0.000 2.133 358 R HA -0.179 4.160 4.340 -0.000 0.000 0.245 358 R C 1.603 177.960 176.300 0.095 0.000 1.137 358 R CA 1.634 57.817 56.100 0.139 0.000 0.947 358 R CB -1.121 29.338 30.300 0.266 0.000 0.865 358 R HN 0.626 nan 8.270 nan 0.000 0.437 359 C N -2.830 116.515 119.300 0.076 0.000 0.481 359 C HA -0.270 4.190 4.460 -0.000 0.000 0.025 359 C C 2.145 177.266 174.990 0.218 0.000 0.184 359 C CA 0.845 59.950 59.018 0.144 0.000 0.506 359 C CB -1.635 26.282 27.740 0.294 0.000 3.158 359 C HN 0.705 nan 8.230 nan 0.000 1.098 360 G N -0.433 108.708 108.800 0.568 0.000 3.042 360 G HA2 0.330 4.289 3.960 -0.000 0.000 0.212 360 G HA3 0.330 4.289 3.960 -0.000 0.000 0.212 360 G C 0.640 175.621 174.900 0.136 0.000 1.166 360 G CA 0.070 45.418 45.100 0.414 0.000 0.767 360 G HN 0.550 nan 8.290 nan 0.000 0.546 361 L N 0.945 122.219 121.223 0.085 0.000 2.675 361 L HA 0.152 4.492 4.340 -0.000 0.000 0.239 361 L C 1.688 178.552 176.870 -0.009 0.000 1.151 361 L CA 0.445 55.272 54.840 -0.023 0.000 0.905 361 L CB -1.299 40.722 42.059 -0.063 0.000 1.057 361 L HN 0.579 nan 8.230 nan 0.000 0.435 362 E N 0.759 120.975 120.200 0.026 0.000 4.080 362 E HA -0.348 4.002 4.350 -0.000 0.000 0.216 362 E C 0.095 176.695 176.600 -0.001 0.000 1.293 362 E CA 2.394 58.816 56.400 0.036 0.000 2.138 362 E CB -0.052 29.685 29.700 0.061 0.000 1.884 362 E HN 0.297 nan 8.360 nan 0.000 0.262 363 R N 0.796 121.313 120.500 0.028 0.000 2.740 363 R HA 0.616 4.956 4.340 -0.000 0.000 0.282 363 R C -0.809 175.313 176.300 -0.296 0.000 0.969 363 R CA -0.561 55.420 56.100 -0.199 0.000 0.918 363 R CB 1.646 31.740 30.300 -0.342 0.000 1.175 363 R HN 0.262 nan 8.270 nan 0.000 0.464 364 R N -0.016 120.199 120.500 -0.475 0.000 2.673 364 R HA 0.614 4.954 4.340 -0.000 0.000 0.281 364 R C -0.936 175.100 176.300 -0.440 0.000 0.991 364 R CA -0.812 54.903 56.100 -0.642 0.000 0.896 364 R CB 2.041 31.462 30.300 -1.465 0.000 1.201 364 R HN 0.286 nan 8.270 nan 0.000 0.457 365 V N 2.473 122.336 119.914 -0.085 0.000 2.495 365 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 365 V C -1.061 175.255 176.094 0.370 0.000 1.031 365 V CA -0.808 61.608 62.300 0.192 0.000 0.871 365 V CB 1.500 33.418 31.823 0.158 0.000 0.988 365 V HN 0.764 nan 8.190 nan 0.000 0.432 366 Y N 4.581 125.047 120.300 0.277 0.000 2.513 366 Y HA 0.765 5.314 4.550 -0.001 0.000 0.340 366 Y C -1.473 174.448 175.900 0.035 0.000 1.055 366 Y CA -0.820 57.397 58.100 0.194 0.000 1.020 366 Y CB 1.865 40.512 38.460 0.313 0.000 1.301 366 Y HN 0.586 nan 8.280 nan 0.000 0.453 367 L N 3.631 124.661 121.223 -0.322 0.000 2.786 367 L HA 0.735 5.075 4.340 -0.000 0.000 0.259 367 L C -1.398 175.229 176.870 -0.406 0.000 1.099 367 L CA -0.857 53.793 54.840 -0.316 0.000 0.995 367 L CB 1.715 43.664 42.059 -0.183 0.000 1.580 367 L HN 0.399 nan 8.230 nan 0.000 0.373 368 V N -0.811 118.961 119.914 -0.237 0.000 3.087 368 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 368 V C -0.238 175.728 176.094 -0.212 0.000 1.187 368 V CA -0.652 61.490 62.300 -0.264 0.000 0.999 368 V CB 2.067 33.685 31.823 -0.341 0.000 1.049 368 V HN 0.871 nan 8.190 nan 0.000 0.431 369 E N 1.615 121.642 120.200 -0.288 0.000 3.565 369 E HA 0.268 4.618 4.350 -0.000 0.000 0.475 369 E C 0.280 176.433 176.600 -0.745 0.000 0.425 369 E CA -0.330 55.930 56.400 -0.233 0.000 2.837 369 E CB 0.099 29.756 29.700 -0.072 0.000 2.245 369 E HN 0.675 nan 8.360 nan 0.000 0.509 370 E N 0.030 120.098 120.200 -0.221 0.000 3.513 370 E HA -0.239 4.111 4.350 -0.000 0.000 0.295 370 E C -0.945 175.541 176.600 -0.190 0.000 0.838 370 E CA 1.147 57.520 56.400 -0.044 0.000 0.995 370 E CB 0.012 29.690 29.700 -0.037 0.000 0.968 370 E HN 0.588 nan 8.360 nan 0.000 0.532 371 H N 1.840 120.900 119.070 -0.017 0.000 3.124 371 H HA 0.435 4.991 4.556 -0.001 0.000 0.250 371 H C 0.423 175.741 175.328 -0.017 0.000 1.184 371 H CA -0.023 56.010 56.048 -0.025 0.000 1.013 371 H CB 0.644 30.381 29.762 -0.042 0.000 1.891 371 H HN 0.464 nan 8.280 nan 0.000 0.687 372 G N -1.417 107.452 108.800 0.115 0.000 2.871 372 G HA2 0.559 4.519 3.960 -0.000 0.000 0.282 372 G HA3 0.559 4.519 3.960 -0.000 0.000 0.282 372 G C -0.439 174.497 174.900 0.060 0.000 1.212 372 G CA -0.046 45.094 45.100 0.066 0.000 0.812 372 G HN 0.288 nan 8.290 nan 0.000 0.547 373 S N -3.243 112.484 115.700 0.046 0.000 3.997 373 S HA -0.202 4.268 4.470 -0.000 0.000 0.632 373 S C 0.412 175.045 174.600 0.054 0.000 1.869 373 S CA 1.230 59.459 58.200 0.047 0.000 2.790 373 S CB -1.474 61.758 63.200 0.053 0.000 0.302 373 S HN 2.042 nan 8.310 nan 0.000 1.153 374 V N 0.296 120.257 119.914 0.077 0.000 2.933 374 V HA 0.586 4.706 4.120 -0.000 0.000 0.374 374 V C 0.625 176.807 176.094 0.146 0.000 1.321 374 V CA 0.573 62.922 62.300 0.082 0.000 1.290 374 V CB 0.211 32.077 31.823 0.071 0.000 1.346 374 V HN 0.780 nan 8.190 nan 0.000 0.560 375 H N 0.622 119.689 119.070 -0.005 0.000 3.734 375 H HA 0.304 4.861 4.556 0.001 0.000 0.253 375 H C 0.267 175.587 175.328 -0.014 0.000 1.072 375 H CA 0.228 56.271 56.048 -0.009 0.000 1.147 375 H CB 1.046 30.802 29.762 -0.009 0.000 1.495 375 H HN 0.504 nan 8.280 nan 0.000 0.588 376 N N 0.875 119.607 118.700 0.054 0.000 2.610 376 N HA 0.226 4.966 4.740 -0.000 0.000 0.309 376 N C -1.686 173.818 175.510 -0.010 0.000 1.536 376 N CA -0.033 53.022 53.050 0.009 0.000 0.954 376 N CB 0.444 38.947 38.487 0.027 0.000 1.310 376 N HN 0.028 nan 8.380 nan 0.000 0.502 377 L N -0.240 120.968 121.223 -0.026 0.000 2.441 377 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 377 L C 0.523 177.372 176.870 -0.036 0.000 0.973 377 L CA -0.423 54.402 54.840 -0.024 0.000 0.842 377 L CB 1.807 43.859 42.059 -0.011 0.000 1.239 377 L HN 0.080 nan 8.230 nan 0.000 0.406 378 S N 1.331 117.011 115.700 -0.034 0.000 1.766 378 S HA 0.093 4.563 4.470 -0.000 0.000 0.211 378 S C 0.361 174.941 174.600 -0.033 0.000 0.790 378 S CA -0.185 57.993 58.200 -0.037 0.000 1.562 378 S CB -0.241 62.930 63.200 -0.048 0.000 1.003 378 S HN 0.374 nan 8.310 nan 0.000 0.425 379 L N 1.898 123.101 121.223 -0.034 0.000 2.808 379 L HA 0.517 4.857 4.340 -0.000 0.000 0.246 379 L C -2.275 174.576 176.870 -0.032 0.000 1.153 379 L CA -0.449 54.369 54.840 -0.036 0.000 0.956 379 L CB -0.164 41.868 42.059 -0.045 0.000 1.270 379 L HN 0.082 nan 8.230 nan 0.000 0.528 380 P HA -0.245 nan 4.420 nan 0.000 0.019 380 P C 0.835 178.115 177.300 -0.033 0.000 0.616 380 P CA 1.057 64.141 63.100 -0.027 0.000 1.036 380 P CB -0.200 31.488 31.700 -0.021 0.000 1.902 381 E N 2.108 122.289 120.200 -0.031 0.000 2.330 381 E HA -0.405 3.945 4.350 -0.000 0.000 0.239 381 E C 1.759 178.338 176.600 -0.035 0.000 1.097 381 E CA 2.796 59.177 56.400 -0.032 0.000 1.031 381 E CB -0.569 29.117 29.700 -0.023 0.000 0.885 381 E HN 0.550 nan 8.360 nan 0.000 0.479 382 S N -0.530 115.153 115.700 -0.028 0.000 2.429 382 S HA -0.376 4.094 4.470 -0.000 0.000 0.317 382 S C 2.132 176.711 174.600 -0.035 0.000 1.049 382 S CA 3.298 61.482 58.200 -0.027 0.000 1.714 382 S CB -1.981 61.206 63.200 -0.021 0.000 1.412 382 S HN 0.690 nan 8.310 nan 0.000 0.451 383 T N 0.044 114.577 114.554 -0.034 0.000 3.085 383 T HA 0.150 4.500 4.350 -0.000 0.000 0.263 383 T C 1.743 176.407 174.700 -0.061 0.000 1.127 383 T CA 0.892 62.969 62.100 -0.038 0.000 1.103 383 T CB -0.602 68.250 68.868 -0.026 0.000 0.921 383 T HN 0.461 nan 8.240 nan 0.000 0.510 384 L N 0.598 121.779 121.223 -0.069 0.000 2.129 384 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 384 L C 2.085 178.894 176.870 -0.101 0.000 1.087 384 L CA 1.542 56.324 54.840 -0.097 0.000 0.757 384 L CB -0.716 41.294 42.059 -0.081 0.000 0.896 384 L HN 0.318 nan 8.230 nan 0.000 0.434 385 L N -1.231 119.949 121.223 -0.072 0.000 2.240 385 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 385 L C 2.498 179.331 176.870 -0.062 0.000 1.106 385 L CA 0.938 55.739 54.840 -0.065 0.000 0.793 385 L CB -0.262 41.769 42.059 -0.045 0.000 0.927 385 L HN 0.436 nan 8.230 nan 0.000 0.446 386 Q N -0.456 119.311 119.800 -0.055 0.000 2.123 386 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 386 Q C 2.427 178.389 176.000 -0.062 0.000 0.966 386 Q CA 1.415 57.194 55.803 -0.040 0.000 0.845 386 Q CB -0.168 28.558 28.738 -0.021 0.000 0.907 386 Q HN 0.505 nan 8.270 nan 0.000 0.439 387 A N 0.460 123.203 122.820 -0.128 0.000 1.903 387 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 387 A C 2.202 179.647 177.584 -0.231 0.000 1.191 387 A CA 1.942 53.816 52.037 -0.271 0.000 0.638 387 A CB -1.115 17.655 19.000 -0.383 0.000 0.823 387 A HN 0.219 nan 8.150 nan 0.000 0.451 388 V N 0.433 120.246 119.914 -0.168 0.000 2.232 388 V HA -0.332 3.788 4.120 -0.000 0.000 0.241 388 V C 2.870 178.933 176.094 -0.052 0.000 1.036 388 V CA 3.030 65.255 62.300 -0.124 0.000 0.993 388 V CB -2.129 29.627 31.823 -0.111 0.000 0.639 388 V HN 0.840 nan 8.190 nan 0.000 0.459 389 T N -0.314 114.222 114.554 -0.032 0.000 2.522 389 T HA -0.475 3.875 4.350 -0.000 0.000 0.253 389 T C 1.538 176.259 174.700 0.035 0.000 1.218 389 T CA 2.769 64.874 62.100 0.007 0.000 1.155 389 T CB -1.568 67.305 68.868 0.008 0.000 0.855 389 T HN 0.597 nan 8.240 nan 0.000 0.435 390 N N 1.343 120.068 118.700 0.042 0.000 2.184 390 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 390 N C 1.846 177.396 175.510 0.067 0.000 0.923 390 N CA 2.345 55.441 53.050 0.077 0.000 0.897 390 N CB -0.984 37.587 38.487 0.140 0.000 1.060 390 N HN 0.698 nan 8.380 nan 0.000 0.763 391 T N -0.159 114.424 114.554 0.049 0.000 3.070 391 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 391 T C 1.393 176.062 174.700 -0.051 0.000 1.175 391 T CA 1.115 63.148 62.100 -0.112 0.000 1.073 391 T CB -0.073 68.717 68.868 -0.130 0.000 0.840 391 T HN 0.398 nan 8.240 nan 0.000 0.576 392 Q N -0.804 119.054 119.800 0.097 0.000 2.384 392 Q HA 0.160 4.500 4.340 -0.000 0.000 0.264 392 Q C 2.148 178.248 176.000 0.167 0.000 0.825 392 Q CA -0.008 55.918 55.803 0.206 0.000 0.984 392 Q CB 0.407 29.283 28.738 0.229 0.000 1.183 392 Q HN 0.346 nan 8.270 nan 0.000 0.537 393 V N 1.375 121.357 119.914 0.114 0.000 2.252 393 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 393 V C 2.007 178.160 176.094 0.099 0.000 1.071 393 V CA 2.464 64.819 62.300 0.091 0.000 1.050 393 V CB -0.300 31.563 31.823 0.067 0.000 0.654 393 V HN 0.408 nan 8.190 nan 0.000 0.448 394 I N -1.453 119.183 120.570 0.111 0.000 3.623 394 I HA 0.109 4.279 4.170 -0.000 0.000 0.253 394 I C 1.792 178.025 176.117 0.193 0.000 1.144 394 I CA 1.187 62.556 61.300 0.115 0.000 1.461 394 I CB -0.322 37.723 38.000 0.074 0.000 1.575 394 I HN 0.326 nan 8.210 nan 0.000 0.445 395 D N 2.215 122.745 120.400 0.217 0.000 2.347 395 D HA -0.155 4.485 4.640 -0.000 0.000 0.189 395 D C 1.466 178.191 176.300 0.710 0.000 1.020 395 D CA 2.163 56.443 54.000 0.467 0.000 0.875 395 D CB -0.977 39.793 40.800 -0.050 0.000 0.928 395 D HN 0.678 nan 8.370 nan 0.000 0.454 396 G N -1.182 108.029 108.800 0.685 0.000 2.754 396 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 396 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 396 G C -0.203 174.800 174.900 0.172 0.000 1.121 396 G CA -0.269 45.017 45.100 0.311 0.000 0.954 396 G HN 0.199 nan 8.290 nan 0.000 0.511 397 F N -0.991 119.027 119.950 0.114 0.000 3.188 397 F HA 0.951 5.478 4.527 0.001 0.000 0.198 397 F C 0.507 176.464 175.800 0.261 0.000 1.589 397 F CA -1.005 57.092 58.000 0.162 0.000 0.914 397 F CB 0.231 39.350 39.000 0.199 0.000 1.928 397 F HN 0.263 nan 8.300 nan 0.000 0.334 398 F N -1.013 119.138 119.950 0.335 0.000 3.090 398 F HA 0.691 5.218 4.527 0.000 0.000 0.324 398 F C -1.670 174.224 175.800 0.157 0.000 1.189 398 F CA -1.589 56.523 58.000 0.187 0.000 0.907 398 F CB 0.452 39.531 39.000 0.132 0.000 1.445 398 F HN 0.092 nan 8.300 nan 0.000 0.500 399 V N 1.590 121.052 119.914 -0.753 0.000 3.001 399 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 399 V C -1.095 174.499 176.094 -0.833 0.000 1.099 399 V CA -0.936 60.987 62.300 -0.627 0.000 0.989 399 V CB 2.051 33.605 31.823 -0.447 0.000 1.040 399 V HN 0.611 nan 8.190 nan 0.000 0.434 400 K N 0.951 121.118 120.400 -0.388 0.000 2.610 400 K HA 0.400 4.720 4.320 -0.000 0.000 0.278 400 K C -1.252 175.307 176.600 -0.068 0.000 0.964 400 K CA -0.648 55.508 56.287 -0.217 0.000 0.859 400 K CB 2.469 34.928 32.500 -0.067 0.000 1.434 400 K HN 0.625 nan 8.250 nan 0.000 0.410 401 R N 1.605 122.085 120.500 -0.033 0.000 3.570 401 R HA 0.108 4.447 4.340 -0.000 0.000 0.233 401 R C -0.132 176.219 176.300 0.084 0.000 1.492 401 R CA -0.139 55.975 56.100 0.024 0.000 1.504 401 R CB -0.097 30.019 30.300 -0.307 0.000 1.314 401 R HN 0.607 nan 8.270 nan 0.000 0.687 402 T N -1.448 113.197 114.554 0.152 0.000 3.586 402 T HA 0.020 4.369 4.350 -0.000 0.000 0.225 402 T C 1.318 176.159 174.700 0.235 0.000 0.965 402 T CA 0.001 62.195 62.100 0.157 0.000 1.382 402 T CB 0.783 69.732 68.868 0.135 0.000 1.123 402 T HN 0.381 nan 8.240 nan 0.000 0.743 403 A N 3.345 126.286 122.820 0.201 0.000 1.975 403 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 403 A C 0.758 178.434 177.584 0.154 0.000 1.170 403 A CA 0.328 52.517 52.037 0.254 0.000 0.656 403 A CB -0.178 18.797 19.000 -0.041 0.000 0.821 403 A HN 0.810 nan 8.150 nan 0.000 0.449 404 D N -0.496 119.959 120.400 0.092 0.000 2.294 404 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 404 D C 1.263 177.600 176.300 0.061 0.000 1.058 404 D CA -0.687 53.349 54.000 0.061 0.000 0.950 404 D CB 0.559 41.384 40.800 0.041 0.000 1.158 404 D HN 0.054 nan 8.370 nan 0.000 0.453 405 I N -0.456 120.138 120.570 0.041 0.000 2.300 405 I HA -0.304 3.865 4.170 -0.000 0.000 0.252 405 I C 1.951 178.090 176.117 0.036 0.000 1.119 405 I CA 1.444 62.763 61.300 0.031 0.000 1.384 405 I CB -1.093 36.917 38.000 0.017 0.000 1.062 405 I HN 0.559 nan 8.210 nan 0.000 0.426 406 K N 1.848 122.270 120.400 0.036 0.000 1.975 406 K HA -0.227 4.092 4.320 -0.000 0.000 0.224 406 K C 2.152 178.781 176.600 0.049 0.000 1.038 406 K CA 1.775 58.083 56.287 0.034 0.000 1.009 406 K CB -0.374 32.142 32.500 0.027 0.000 0.750 406 K HN 0.184 nan 8.250 nan 0.000 0.445 407 E N 0.388 120.622 120.200 0.057 0.000 2.273 407 E HA -0.203 4.146 4.350 -0.000 0.000 0.198 407 E C 1.889 178.567 176.600 0.130 0.000 1.002 407 E CA 1.253 57.703 56.400 0.083 0.000 0.828 407 E CB -0.051 29.696 29.700 0.079 0.000 0.747 407 E HN 0.549 nan 8.360 nan 0.000 0.491 408 S N 0.476 116.241 115.700 0.108 0.000 2.359 408 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 408 S C 1.970 176.653 174.600 0.137 0.000 1.038 408 S CA 1.402 59.672 58.200 0.116 0.000 1.051 408 S CB -0.310 62.937 63.200 0.079 0.000 0.944 408 S HN 0.287 nan 8.310 nan 0.000 0.433 409 A N 0.837 123.713 122.820 0.092 0.000 2.307 409 A HA 0.779 5.099 4.320 -0.000 0.000 0.218 409 A C 2.103 179.739 177.584 0.087 0.000 1.228 409 A CA 0.785 52.867 52.037 0.074 0.000 0.857 409 A CB -0.988 18.019 19.000 0.011 0.000 0.897 409 A HN 0.857 nan 8.150 nan 0.000 0.495 410 A N 0.180 123.063 122.820 0.105 0.000 1.882 410 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 410 A C 1.814 179.397 177.584 -0.002 0.000 1.253 410 A CA 2.116 54.177 52.037 0.041 0.000 0.664 410 A CB -1.229 17.790 19.000 0.032 0.000 0.838 410 A HN 0.599 nan 8.150 nan 0.000 0.460 411 Y N -0.404 119.924 120.300 0.046 0.000 2.100 411 Y HA -0.346 4.204 4.550 0.000 0.000 0.267 411 Y C 2.341 178.246 175.900 0.008 0.000 1.250 411 Y CA 2.102 60.231 58.100 0.048 0.000 1.105 411 Y CB -1.165 37.342 38.460 0.077 0.000 0.924 411 Y HN 0.452 nan 8.280 nan 0.000 0.508 412 L N 0.222 121.504 121.223 0.097 0.000 2.082 412 L HA -0.369 3.971 4.340 -0.000 0.000 0.223 412 L C 2.233 179.096 176.870 -0.013 0.000 1.086 412 L CA 2.808 57.649 54.840 0.001 0.000 0.793 412 L CB -0.846 41.195 42.059 -0.030 0.000 0.896 412 L HN 0.186 nan 8.230 nan 0.000 0.441 413 A N -1.050 121.764 122.820 -0.011 0.000 1.975 413 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 413 A C 2.111 179.690 177.584 -0.008 0.000 1.170 413 A CA 0.845 52.873 52.037 -0.015 0.000 0.656 413 A CB -0.739 18.251 19.000 -0.016 0.000 0.821 413 A HN 0.463 nan 8.150 nan 0.000 0.449 414 L N -0.317 120.888 121.223 -0.030 0.000 2.563 414 L HA -0.154 4.185 4.340 -0.000 0.000 0.230 414 L C 1.493 178.401 176.870 0.063 0.000 1.162 414 L CA 1.530 56.357 54.840 -0.021 0.000 0.812 414 L CB -0.811 41.178 42.059 -0.117 0.000 0.935 414 L HN 0.475 nan 8.230 nan 0.000 0.451 415 L N -2.587 118.667 121.223 0.052 0.000 2.862 415 L HA 0.025 4.365 4.340 -0.000 0.000 0.169 415 L C 2.095 179.001 176.870 0.060 0.000 1.164 415 L CA 0.782 55.667 54.840 0.076 0.000 0.858 415 L CB -1.108 40.933 42.059 -0.030 0.000 1.329 415 L HN -0.055 nan 8.230 nan 0.000 0.514 416 T N 0.562 115.117 114.554 0.001 0.000 2.946 416 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 416 T C 1.312 176.021 174.700 0.015 0.000 1.129 416 T CA 1.734 63.831 62.100 -0.006 0.000 1.103 416 T CB -0.350 68.493 68.868 -0.041 0.000 0.839 416 T HN 0.327 nan 8.240 nan 0.000 0.544 417 R N -0.199 120.321 120.500 0.033 0.000 2.637 417 R HA 0.431 4.771 4.340 -0.000 0.000 0.262 417 R C 1.670 178.014 176.300 0.075 0.000 0.959 417 R CA 0.003 56.133 56.100 0.049 0.000 1.061 417 R CB -1.181 29.131 30.300 0.020 0.000 1.610 417 R HN 0.242 nan 8.270 nan 0.000 0.548 418 G N 3.039 111.884 108.800 0.076 0.000 3.674 418 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.537 418 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.537 418 G C 0.317 175.274 174.900 0.095 0.000 0.871 418 G CA 0.596 45.744 45.100 0.080 0.000 0.835 418 G HN 0.175 nan 8.290 nan 0.000 1.312 419 L N 1.779 123.075 121.223 0.121 0.000 2.869 419 L HA 0.049 4.389 4.340 -0.000 0.000 0.240 419 L C 2.141 179.090 176.870 0.132 0.000 1.448 419 L CA 0.902 55.811 54.840 0.115 0.000 1.158 419 L CB -0.637 41.495 42.059 0.122 0.000 1.497 419 L HN 0.657 nan 8.230 nan 0.000 0.447 420 Q N 0.645 120.512 119.800 0.112 0.000 2.137 420 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 420 Q C 0.569 176.621 176.000 0.086 0.000 0.960 420 Q CA 1.092 56.967 55.803 0.120 0.000 0.847 420 Q CB 0.397 29.194 28.738 0.098 0.000 0.915 420 Q HN 0.425 nan 8.270 nan 0.000 0.448 421 R N 0.386 120.910 120.500 0.040 0.000 2.791 421 R HA 0.125 4.465 4.340 -0.000 0.000 0.357 421 R C 0.760 177.063 176.300 0.004 0.000 1.173 421 R CA -0.119 55.970 56.100 -0.019 0.000 1.060 421 R CB 0.304 30.576 30.300 -0.047 0.000 1.406 421 R HN 0.111 nan 8.270 nan 0.000 0.580 422 L N 0.313 121.576 121.223 0.066 0.000 2.465 422 L HA -0.026 4.314 4.340 -0.000 0.000 0.224 422 L C 0.932 177.896 176.870 0.156 0.000 1.145 422 L CA 1.706 56.606 54.840 0.100 0.000 0.834 422 L CB -0.300 41.831 42.059 0.121 0.000 0.944 422 L HN 0.510 nan 8.230 nan 0.000 0.451 423 Y N -2.002 118.344 120.300 0.076 0.000 2.723 423 Y HA 0.297 4.847 4.550 -0.000 0.000 0.272 423 Y C 1.055 177.016 175.900 0.101 0.000 1.142 423 Y CA -0.720 57.445 58.100 0.109 0.000 1.217 423 Y CB -0.279 38.236 38.460 0.090 0.000 1.391 423 Y HN 0.049 nan 8.280 nan 0.000 0.479 424 Q N 1.187 120.693 119.800 -0.490 0.000 2.621 424 Q HA -0.180 4.160 4.340 -0.000 0.000 0.377 424 Q C 1.350 177.132 176.000 -0.363 0.000 1.706 424 Q CA 2.228 57.828 55.803 -0.337 0.000 0.793 424 Q CB -0.662 27.917 28.738 -0.265 0.000 1.345 424 Q HN 1.067 nan 8.270 nan 0.000 0.579 425 G N -0.903 107.738 108.800 -0.265 0.000 2.268 425 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.240 425 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.240 425 G C 0.328 175.141 174.900 -0.145 0.000 1.010 425 G CA 0.552 45.502 45.100 -0.250 0.000 0.618 425 G HN 0.730 nan 8.290 nan 0.000 0.516 426 H N -0.719 118.468 119.070 0.195 0.000 3.609 426 H HA 0.611 5.167 4.556 -0.000 0.000 0.116 426 H C 1.724 177.226 175.328 0.289 0.000 1.561 426 H CA 1.186 57.373 56.048 0.231 0.000 1.579 426 H CB -0.231 29.704 29.762 0.288 0.000 0.891 426 H HN 0.318 nan 8.280 nan 0.000 0.669 427 T N -1.075 113.812 114.554 0.555 0.000 3.320 427 T HA 0.127 4.477 4.350 -0.000 0.000 0.265 427 T C -0.897 173.961 174.700 0.263 0.000 0.835 427 T CA 0.490 62.813 62.100 0.370 0.000 0.839 427 T CB -0.257 68.737 68.868 0.209 0.000 1.241 427 T HN 0.453 nan 8.240 nan 0.000 0.654 428 L N 1.791 123.100 121.223 0.144 0.000 0.809 428 L HA -0.025 4.314 4.340 -0.000 0.000 0.364 428 L C -1.001 175.851 176.870 -0.031 0.000 1.004 428 L CA 0.742 55.548 54.840 -0.057 0.000 1.222 428 L CB -0.337 41.641 42.059 -0.136 0.000 0.271 428 L HN 0.502 nan 8.230 nan 0.000 0.176 429 R N 2.497 122.947 120.500 -0.083 0.000 2.752 429 R HA 0.808 5.148 4.340 -0.000 0.000 0.271 429 R C -0.931 175.322 176.300 -0.078 0.000 1.026 429 R CA -0.388 55.679 56.100 -0.055 0.000 0.901 429 R CB 2.289 32.559 30.300 -0.049 0.000 1.243 429 R HN 0.644 nan 8.270 nan 0.000 0.463 430 S N 0.249 115.917 115.700 -0.052 0.000 2.645 430 S HA 0.147 4.617 4.470 -0.000 0.000 0.168 430 S C 0.335 174.913 174.600 -0.036 0.000 0.988 430 S CA -0.364 57.805 58.200 -0.052 0.000 1.132 430 S CB 0.258 63.431 63.200 -0.044 0.000 1.691 430 S HN 0.565 nan 8.310 nan 0.000 0.457 431 R N 1.618 122.097 120.500 -0.035 0.000 2.171 431 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 431 R C -1.393 174.891 176.300 -0.027 0.000 1.116 431 R CA 1.417 57.501 56.100 -0.026 0.000 0.901 431 R CB -2.160 28.125 30.300 -0.025 0.000 0.850 431 R HN 0.350 nan 8.270 nan 0.000 0.431 450 L N 0.997 122.032 121.223 -0.313 0.000 2.470 450 L HA 0.514 4.854 4.340 -0.000 0.000 0.243 450 L C 0.357 177.020 176.870 -0.347 0.000 1.227 450 L CA -0.314 54.304 54.840 -0.371 0.000 0.824 450 L CB 0.256 42.160 42.059 -0.259 0.000 1.175 450 L HN 0.221 nan 8.230 nan 0.000 0.503 451 C N -1.885 117.238 119.300 -0.295 0.000 2.931 451 C HA 0.586 5.046 4.460 -0.000 0.000 0.370 451 C C -0.099 174.793 174.990 -0.163 0.000 1.071 451 C CA -0.929 57.940 59.018 -0.248 0.000 1.266 451 C CB 0.777 28.329 27.740 -0.312 0.000 1.691 451 C HN 0.709 nan 8.230 nan 0.000 0.511 452 S N 2.523 118.151 115.700 -0.121 0.000 2.300 452 S HA 0.650 5.120 4.470 -0.000 0.000 0.172 452 S C -0.029 174.537 174.600 -0.058 0.000 1.484 452 S CA 0.108 58.259 58.200 -0.082 0.000 1.265 452 S CB -0.543 62.614 63.200 -0.072 0.000 1.313 452 S HN 1.214 nan 8.310 nan 0.000 0.387 453 L N -0.785 120.406 121.223 -0.053 0.000 2.542 453 L HA 0.579 4.919 4.340 -0.000 0.000 0.143 453 L C -0.214 176.633 176.870 -0.038 0.000 1.489 453 L CA -0.684 54.132 54.840 -0.040 0.000 0.981 453 L CB -0.039 42.004 42.059 -0.026 0.000 1.895 453 L HN 0.317 nan 8.230 nan 0.000 0.488 454 L N -0.684 120.523 121.223 -0.026 0.000 2.230 454 L HA 0.235 4.575 4.340 -0.000 0.000 0.164 454 L C 1.320 178.197 176.870 0.012 0.000 1.237 454 L CA 2.064 56.884 54.840 -0.034 0.000 1.030 454 L CB 0.145 42.136 42.059 -0.113 0.000 2.103 454 L HN 1.011 nan 8.230 nan 0.000 0.490 455 T N -0.222 114.366 114.554 0.057 0.000 14.133 455 T HA -0.333 4.017 4.350 -0.000 0.000 0.419 455 T C 0.308 175.097 174.700 0.147 0.000 1.441 455 T CA 0.605 62.762 62.100 0.095 0.000 2.333 455 T CB -1.744 67.171 68.868 0.078 0.000 2.760 455 T HN -0.083 nan 8.240 nan 0.000 0.272 456 F N 3.200 123.179 119.950 0.048 0.000 2.589 456 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 456 F C 2.215 178.037 175.800 0.036 0.000 1.168 456 F CA 0.661 58.696 58.000 0.059 0.000 1.353 456 F CB -0.065 38.959 39.000 0.039 0.000 1.116 456 F HN 0.990 nan 8.300 nan 0.000 0.608 457 S N 1.062 117.240 115.700 0.796 0.000 2.131 457 S HA -0.470 4.000 4.470 -0.000 0.000 0.210 457 S C 1.594 176.294 174.600 0.167 0.000 1.176 457 S CA 1.868 60.322 58.200 0.422 0.000 1.784 457 S CB -1.816 61.525 63.200 0.234 0.000 2.458 457 S HN 0.965 nan 8.310 nan 0.000 0.601 458 D N 0.053 120.470 120.400 0.028 0.000 2.973 458 D HA -0.234 4.406 4.640 -0.000 0.000 0.203 458 D C 1.442 177.609 176.300 -0.222 0.000 1.096 458 D CA 2.658 56.531 54.000 -0.211 0.000 0.876 458 D CB -0.436 40.068 40.800 -0.493 0.000 0.979 458 D HN 0.599 nan 8.370 nan 0.000 0.495 459 F N 1.084 121.035 119.950 0.002 0.000 2.031 459 F HA -0.186 4.341 4.527 -0.001 0.000 0.295 459 F C 2.515 178.283 175.800 -0.054 0.000 1.133 459 F CA 1.479 59.458 58.000 -0.034 0.000 1.188 459 F CB -1.309 37.671 39.000 -0.033 0.000 0.974 459 F HN 0.139 nan 8.300 nan 0.000 0.473 460 N N 1.611 120.420 118.700 0.183 0.000 2.002 460 N HA -0.275 4.465 4.740 -0.000 0.000 0.199 460 N C 1.873 177.346 175.510 -0.061 0.000 1.060 460 N CA 2.155 55.232 53.050 0.045 0.000 0.867 460 N CB -1.094 37.465 38.487 0.119 0.000 1.069 460 N HN 0.318 nan 8.380 nan 0.000 0.430 461 A N 0.202 123.023 122.820 0.001 0.000 1.872 461 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 461 A C 2.419 179.977 177.584 -0.043 0.000 1.187 461 A CA 1.757 53.781 52.037 -0.022 0.000 0.614 461 A CB -1.202 17.807 19.000 0.016 0.000 0.826 461 A HN 0.620 nan 8.150 nan 0.000 0.442 462 G N -1.207 107.567 108.800 -0.044 0.000 2.880 462 G HA2 0.266 4.226 3.960 -0.000 0.000 0.209 462 G HA3 0.266 4.226 3.960 -0.000 0.000 0.209 462 G C 1.448 176.283 174.900 -0.109 0.000 1.157 462 G CA 0.992 46.043 45.100 -0.081 0.000 0.779 462 G HN 0.691 nan 8.290 nan 0.000 0.539 463 A N 1.211 123.974 122.820 -0.095 0.000 1.917 463 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 463 A C 2.208 179.750 177.584 -0.070 0.000 1.182 463 A CA 1.393 53.379 52.037 -0.086 0.000 0.633 463 A CB -0.465 18.492 19.000 -0.072 0.000 0.819 463 A HN 0.405 nan 8.150 nan 0.000 0.448 464 I N -0.970 119.562 120.570 -0.064 0.000 2.713 464 I HA -0.407 3.763 4.170 -0.000 0.000 0.236 464 I C 0.614 176.714 176.117 -0.029 0.000 0.875 464 I CA 2.167 63.441 61.300 -0.044 0.000 1.260 464 I CB -0.088 37.890 38.000 -0.035 0.000 0.968 464 I HN 0.313 nan 8.210 nan 0.000 0.406 465 K N 0.850 121.232 120.400 -0.031 0.000 3.192 465 K HA 0.143 4.463 4.320 -0.000 0.000 0.269 465 K C 0.514 177.116 176.600 0.003 0.000 1.270 465 K CA 0.235 56.515 56.287 -0.012 0.000 1.249 465 K CB -0.172 32.319 32.500 -0.014 0.000 1.528 465 K HN 0.332 nan 8.250 nan 0.000 0.360 466 N N -0.326 118.373 118.700 -0.002 0.000 2.408 466 N HA -0.120 4.620 4.740 -0.000 0.000 0.332 466 N C 1.105 176.614 175.510 -0.002 0.000 0.852 466 N CA 0.475 53.538 53.050 0.021 0.000 0.870 466 N CB -0.055 38.431 38.487 -0.002 0.000 2.360 466 N HN 0.099 nan 8.380 nan 0.000 1.062 467 K N 2.124 122.504 120.400 -0.033 0.000 1.990 467 K HA 0.005 4.325 4.320 -0.000 0.000 0.225 467 K C 0.608 177.203 176.600 -0.009 0.000 1.053 467 K CA 2.147 58.411 56.287 -0.039 0.000 0.982 467 K CB -0.974 31.494 32.500 -0.053 0.000 0.734 467 K HN 0.240 nan 8.250 nan 0.000 0.448 468 A N 0.813 123.633 122.820 0.000 0.000 2.279 468 A HA 0.398 4.718 4.320 -0.000 0.000 0.303 468 A C -0.847 176.750 177.584 0.022 0.000 1.108 468 A CA -0.589 51.456 52.037 0.013 0.000 0.830 468 A CB 0.429 19.438 19.000 0.014 0.000 1.106 468 A HN 0.525 nan 8.150 nan 0.000 0.493 469 Q N 0.928 120.744 119.800 0.027 0.000 2.274 469 Q HA 0.581 4.921 4.340 -0.000 0.000 0.260 469 Q C -0.478 175.541 176.000 0.032 0.000 0.974 469 Q CA -0.664 55.158 55.803 0.033 0.000 0.876 469 Q CB 1.270 30.031 28.738 0.038 0.000 1.297 469 Q HN 0.670 nan 8.270 nan 0.000 0.446 470 S N 0.435 116.154 115.700 0.033 0.000 2.669 470 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 470 S C 0.857 175.486 174.600 0.048 0.000 1.225 470 S CA -0.884 57.337 58.200 0.036 0.000 0.991 470 S CB 1.068 64.285 63.200 0.028 0.000 0.987 470 S HN 0.498 nan 8.310 nan 0.000 0.552 471 V N 1.519 121.467 119.914 0.058 0.000 3.564 471 V HA 0.026 4.146 4.120 -0.000 0.000 0.283 471 V C 2.304 178.441 176.094 0.072 0.000 1.227 471 V CA 0.795 63.147 62.300 0.087 0.000 1.217 471 V CB -1.693 30.200 31.823 0.117 0.000 0.994 471 V HN 0.814 nan 8.190 nan 0.000 0.446 472 R N 1.044 121.574 120.500 0.050 0.000 2.237 472 R HA -0.132 4.208 4.340 -0.000 0.000 0.219 472 R C 1.809 178.135 176.300 0.044 0.000 1.080 472 R CA 1.641 57.763 56.100 0.037 0.000 0.995 472 R CB 0.338 30.655 30.300 0.028 0.000 0.875 472 R HN 0.846 nan 8.270 nan 0.000 0.462 473 E N -2.334 117.902 120.200 0.059 0.000 2.576 473 E HA 0.005 4.355 4.350 -0.000 0.000 0.214 473 E C 1.541 178.201 176.600 0.099 0.000 0.859 473 E CA 0.046 56.486 56.400 0.066 0.000 1.399 473 E CB -0.097 29.631 29.700 0.046 0.000 1.374 473 E HN -0.011 nan 8.360 nan 0.000 0.718 474 V N 1.513 121.491 119.914 0.106 0.000 2.252 474 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 474 V C 1.516 177.682 176.094 0.120 0.000 1.056 474 V CA 1.717 64.073 62.300 0.093 0.000 1.022 474 V CB -0.784 31.085 31.823 0.078 0.000 0.641 474 V HN 0.246 nan 8.190 nan 0.000 0.445 475 F N 0.832 120.796 119.950 0.022 0.000 2.521 475 F HA 0.372 4.899 4.527 -0.001 0.000 0.384 475 F C 0.909 176.726 175.800 0.029 0.000 1.148 475 F CA 0.351 58.368 58.000 0.029 0.000 1.364 475 F CB -0.688 38.332 39.000 0.034 0.000 1.748 475 F HN 0.116 nan 8.300 nan 0.000 0.660 476 A N 0.469 123.399 122.820 0.184 0.000 1.475 476 A HA 0.069 4.389 4.320 -0.000 0.000 0.201 476 A C 2.107 179.725 177.584 0.057 0.000 1.981 476 A CA -0.136 51.985 52.037 0.140 0.000 1.612 476 A CB -0.350 18.730 19.000 0.133 0.000 1.532 476 A HN 0.218 nan 8.150 nan 0.000 0.294 477 R N 0.845 121.370 120.500 0.041 0.000 2.165 477 R HA -0.283 4.057 4.340 -0.000 0.000 0.254 477 R C 2.268 178.564 176.300 -0.006 0.000 1.153 477 R CA 2.370 58.478 56.100 0.014 0.000 0.971 477 R CB -0.303 30.003 30.300 0.012 0.000 0.878 477 R HN 0.861 nan 8.270 nan 0.000 0.449 478 Q N -0.343 119.441 119.800 -0.028 0.000 2.398 478 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 478 Q C 2.014 177.979 176.000 -0.059 0.000 0.932 478 Q CA 0.519 56.280 55.803 -0.069 0.000 0.916 478 Q CB 0.029 28.684 28.738 -0.137 0.000 1.024 478 Q HN 0.357 nan 8.270 nan 0.000 0.504 479 L N 0.554 121.774 121.223 -0.005 0.000 1.971 479 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 479 L C 2.578 179.457 176.870 0.014 0.000 1.083 479 L CA 1.181 56.041 54.840 0.033 0.000 0.753 479 L CB -0.375 41.756 42.059 0.120 0.000 0.893 479 L HN 0.197 nan 8.230 nan 0.000 0.436 480 M N -0.469 119.146 119.600 0.024 0.000 2.331 480 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 480 M C 0.717 177.018 176.300 0.001 0.000 1.072 480 M CA 1.207 56.517 55.300 0.015 0.000 1.065 480 M CB -0.590 32.020 32.600 0.016 0.000 1.392 480 M HN 0.241 nan 8.290 nan 0.000 0.427 481 Q N 1.406 121.201 119.800 -0.008 0.000 2.243 481 Q HA 0.026 4.366 4.340 -0.000 0.000 0.148 481 Q C -1.197 174.789 176.000 -0.022 0.000 1.051 481 Q CA 0.018 55.811 55.803 -0.018 0.000 0.956 481 Q CB -1.050 27.670 28.738 -0.030 0.000 1.589 481 Q HN 0.269 nan 8.270 nan 0.000 0.424 482 V N -0.812 119.094 119.914 -0.013 0.000 3.174 482 V HA 0.222 4.341 4.120 -0.000 0.000 0.280 482 V C -0.524 175.567 176.094 -0.006 0.000 1.554 482 V CA -1.431 60.861 62.300 -0.013 0.000 1.016 482 V CB 1.790 33.605 31.823 -0.013 0.000 1.197 482 V HN 0.588 nan 8.190 nan 0.000 0.453 483 R N 1.913 122.409 120.500 -0.006 0.000 2.522 483 R HA 0.453 4.793 4.340 -0.000 0.000 0.284 483 R C 1.038 177.338 176.300 -0.000 0.000 1.032 483 R CA 1.251 57.349 56.100 -0.003 0.000 1.049 483 R CB 0.327 30.625 30.300 -0.004 0.000 0.956 483 R HN 2.202 nan 8.270 nan 0.000 0.422 484 G N 2.587 111.388 108.800 0.001 0.000 2.283 484 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 484 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 484 G C -0.321 174.582 174.900 0.005 0.000 1.029 484 G CA 0.275 45.377 45.100 0.003 0.000 0.840 484 G HN 0.506 nan 8.290 nan 0.000 0.505 485 V N 1.142 121.059 119.914 0.006 0.000 2.239 485 V HA 0.499 4.619 4.120 -0.000 0.000 0.267 485 V C 1.071 177.172 176.094 0.010 0.000 1.056 485 V CA 0.292 62.598 62.300 0.010 0.000 0.830 485 V CB 0.933 32.763 31.823 0.011 0.000 1.090 485 V HN 0.556 nan 8.190 nan 0.000 0.459 486 S N 3.586 119.292 115.700 0.009 0.000 2.650 486 S HA 0.273 4.743 4.470 -0.000 0.000 0.251 486 S C 1.543 176.148 174.600 0.009 0.000 1.325 486 S CA 0.610 58.815 58.200 0.007 0.000 0.967 486 S CB 1.038 64.242 63.200 0.005 0.000 1.000 486 S HN 0.809 nan 8.310 nan 0.000 0.584 487 G N -0.262 108.541 108.800 0.006 0.000 2.510 487 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 487 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 487 G C 1.013 175.916 174.900 0.006 0.000 1.151 487 G CA 0.586 45.689 45.100 0.005 0.000 0.817 487 G HN 0.818 nan 8.290 nan 0.000 0.534 488 E N 0.222 120.424 120.200 0.003 0.000 2.371 488 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 488 E C 1.897 178.500 176.600 0.005 0.000 1.012 488 E CA 0.604 57.006 56.400 0.003 0.000 0.860 488 E CB 0.083 29.784 29.700 0.001 0.000 0.811 488 E HN 0.294 nan 8.360 nan 0.000 0.502 489 K N -0.304 120.100 120.400 0.007 0.000 2.353 489 K HA 0.292 4.612 4.320 -0.000 0.000 0.195 489 K C 1.263 177.869 176.600 0.010 0.000 1.031 489 K CA 0.532 56.824 56.287 0.007 0.000 1.079 489 K CB 0.733 33.237 32.500 0.007 0.000 0.857 489 K HN 0.161 nan 8.250 nan 0.000 0.535 490 A N 0.068 122.898 122.820 0.016 0.000 2.419 490 A HA 0.510 4.830 4.320 -0.000 0.000 0.233 490 A C 1.335 178.934 177.584 0.025 0.000 1.217 490 A CA 0.675 52.725 52.037 0.023 0.000 0.944 490 A CB 0.119 19.142 19.000 0.038 0.000 1.025 490 A HN 0.149 nan 8.150 nan 0.000 0.524 491 A N -0.157 122.675 122.820 0.020 0.000 4.346 491 A HA -0.116 4.203 4.320 -0.000 0.000 0.347 491 A C 1.996 179.593 177.584 0.021 0.000 1.963 491 A CA 4.163 56.210 52.037 0.017 0.000 0.814 491 A CB -1.506 17.502 19.000 0.012 0.000 1.285 491 A HN 2.439 nan 8.150 nan 0.000 0.412 492 A N -5.321 117.512 122.820 0.021 0.000 3.085 492 A HA 0.261 4.581 4.320 -0.000 0.000 0.210 492 A C 0.973 178.578 177.584 0.034 0.000 2.073 492 A CA 1.016 53.066 52.037 0.021 0.000 1.666 492 A CB -0.909 18.099 19.000 0.015 0.000 0.522 492 A HN 1.350 nan 8.150 nan 0.000 0.497 493 L N 0.518 121.753 121.223 0.020 0.000 3.217 493 L HA 0.241 4.581 4.340 -0.000 0.000 0.288 493 L C 1.819 178.679 176.870 -0.017 0.000 1.202 493 L CA 0.922 55.758 54.840 -0.007 0.000 1.027 493 L CB 1.601 43.611 42.059 -0.082 0.000 1.427 493 L HN 0.676 nan 8.230 nan 0.000 0.600 494 V N -4.160 115.747 119.914 -0.013 0.000 2.951 494 V HA -0.037 4.083 4.120 -0.000 0.000 0.255 494 V C 1.903 177.983 176.094 -0.024 0.000 1.088 494 V CA 1.335 63.584 62.300 -0.086 0.000 1.109 494 V CB -0.143 31.655 31.823 -0.041 0.000 0.724 494 V HN 0.283 nan 8.190 nan 0.000 0.471 495 D N 1.428 121.849 120.400 0.035 0.000 2.106 495 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 495 D C 2.333 178.630 176.300 -0.004 0.000 0.988 495 D CA 2.284 56.295 54.000 0.018 0.000 0.845 495 D CB -0.211 40.606 40.800 0.028 0.000 0.990 495 D HN 0.417 nan 8.370 nan 0.000 0.448 496 R N -1.218 119.297 120.500 0.025 0.000 2.091 496 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 496 R C 0.810 176.937 176.300 -0.288 0.000 1.136 496 R CA 1.105 57.110 56.100 -0.159 0.000 0.959 496 R CB -0.282 29.850 30.300 -0.280 0.000 0.856 496 R HN 0.302 nan 8.270 nan 0.000 0.437 497 Y N 0.505 120.714 120.300 -0.152 0.000 2.832 497 Y HA 0.243 4.794 4.550 0.002 0.000 0.372 497 Y C -0.272 175.391 175.900 -0.395 0.000 1.238 497 Y CA -0.789 57.164 58.100 -0.244 0.000 1.713 497 Y CB 0.656 38.972 38.460 -0.241 0.000 1.809 497 Y HN -0.080 nan 8.280 nan 0.000 0.472 498 S N 1.234 116.820 115.700 -0.190 0.000 3.681 498 S HA 0.421 4.890 4.470 -0.000 0.000 0.203 498 S C 0.081 174.581 174.600 -0.166 0.000 1.408 498 S CA -0.369 57.719 58.200 -0.187 0.000 0.942 498 S CB 0.333 63.478 63.200 -0.091 0.000 1.437 498 S HN 0.624 nan 8.310 nan 0.000 0.482 499 T N 1.630 116.001 114.554 -0.306 0.000 2.959 499 T HA 0.012 4.362 4.350 -0.000 0.000 0.298 499 T C -2.503 172.227 174.700 0.050 0.000 1.740 499 T CA -0.765 61.335 62.100 -0.000 0.000 1.007 499 T CB -0.596 68.281 68.868 0.014 0.000 2.076 499 T HN 0.114 nan 8.240 nan 0.000 0.542 500 P HA -0.171 nan 4.420 nan 0.000 0.212 500 P C 1.425 178.775 177.300 0.083 0.000 1.174 500 P CA 2.938 66.212 63.100 0.289 0.000 0.934 500 P CB -0.640 31.169 31.700 0.181 0.000 0.791 501 A N 0.154 123.002 122.820 0.047 0.000 1.971 501 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 501 A C 2.456 180.027 177.584 -0.022 0.000 1.182 501 A CA 3.203 55.245 52.037 0.009 0.000 0.649 501 A CB -1.723 17.278 19.000 0.002 0.000 0.818 501 A HN 0.469 nan 8.150 nan 0.000 0.458 502 S N -1.462 114.203 115.700 -0.059 0.000 2.371 502 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 502 S C 1.265 175.848 174.600 -0.029 0.000 1.029 502 S CA 1.189 59.324 58.200 -0.108 0.000 0.978 502 S CB -0.251 62.845 63.200 -0.174 0.000 0.833 502 S HN 0.307 nan 8.310 nan 0.000 0.466 503 L N 0.794 122.019 121.223 0.003 0.000 2.791 503 L HA 0.550 4.890 4.340 -0.000 0.000 0.239 503 L C 0.836 177.660 176.870 -0.078 0.000 1.203 503 L CA 0.092 54.996 54.840 0.106 0.000 1.002 503 L CB -0.506 41.498 42.059 -0.091 0.000 1.295 503 L HN 0.364 nan 8.230 nan 0.000 0.504 504 L N -2.019 119.199 121.223 -0.010 0.000 2.586 504 L HA 0.241 4.581 4.340 -0.000 0.000 0.204 504 L C 2.181 179.091 176.870 0.066 0.000 1.053 504 L CA 0.875 55.714 54.840 -0.001 0.000 0.856 504 L CB -0.300 41.753 42.059 -0.009 0.000 1.192 504 L HN 0.196 nan 8.230 nan 0.000 0.484 505 A N 0.519 123.363 122.820 0.039 0.000 1.930 505 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 505 A C 2.211 179.826 177.584 0.051 0.000 1.175 505 A CA 1.612 53.669 52.037 0.033 0.000 0.627 505 A CB -0.546 18.455 19.000 0.002 0.000 0.815 505 A HN 0.364 nan 8.150 nan 0.000 0.443 506 A N -3.058 119.802 122.820 0.067 0.000 2.248 506 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 506 A C 1.625 179.306 177.584 0.161 0.000 1.174 506 A CA 1.211 53.306 52.037 0.095 0.000 0.750 506 A CB -0.534 18.530 19.000 0.106 0.000 0.780 506 A HN 0.652 nan 8.150 nan 0.000 0.478 507 Y N -0.807 119.492 120.300 -0.001 0.000 2.432 507 Y HA 0.035 4.584 4.550 -0.002 0.000 0.252 507 Y C 1.839 177.735 175.900 -0.007 0.000 1.097 507 Y CA 0.278 58.369 58.100 -0.015 0.000 1.250 507 Y CB 0.576 38.988 38.460 -0.081 0.000 1.245 507 Y HN 0.505 nan 8.280 nan 0.000 0.522 508 D N 0.847 121.318 120.400 0.118 0.000 2.144 508 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 508 D C 0.907 177.225 176.300 0.030 0.000 0.978 508 D CA 0.894 54.934 54.000 0.066 0.000 0.833 508 D CB -0.541 40.292 40.800 0.055 0.000 0.961 508 D HN 0.102 nan 8.370 nan 0.000 0.470 509 A N -0.172 122.655 122.820 0.013 0.000 2.476 509 A HA 0.469 4.789 4.320 -0.000 0.000 0.275 509 A C -0.184 177.385 177.584 -0.024 0.000 1.133 509 A CA -0.116 51.920 52.037 -0.003 0.000 0.797 509 A CB -0.962 18.035 19.000 -0.005 0.000 1.081 509 A HN 0.522 nan 8.150 nan 0.000 0.510 510 C N 0.364 119.658 119.300 -0.010 0.000 2.248 510 C HA 0.275 4.735 4.460 -0.000 0.000 0.316 510 C C 1.093 176.089 174.990 0.010 0.000 1.051 510 C CA -0.299 58.711 59.018 -0.013 0.000 0.952 510 C CB -0.396 27.319 27.740 -0.042 0.000 1.322 510 C HN 1.420 nan 8.230 nan 0.000 0.607 511 A N 1.145 123.972 122.820 0.012 0.000 1.988 511 A HA 0.470 4.790 4.320 -0.000 0.000 0.201 511 A C 1.038 178.638 177.584 0.026 0.000 1.410 511 A CA 1.227 53.279 52.037 0.024 0.000 0.832 511 A CB -0.250 18.761 19.000 0.018 0.000 0.981 511 A HN 1.749 nan 8.150 nan 0.000 0.492 512 T N 1.069 115.632 114.554 0.015 0.000 2.738 512 T HA 0.373 4.723 4.350 -0.000 0.000 0.294 512 T C -1.874 172.836 174.700 0.016 0.000 0.914 512 T CA -1.437 60.672 62.100 0.015 0.000 1.052 512 T CB 0.730 69.603 68.868 0.008 0.000 0.897 512 T HN 0.053 nan 8.240 nan 0.000 0.522 513 P HA 0.005 nan 4.420 nan 0.000 0.228 513 P C 1.051 178.361 177.300 0.017 0.000 1.151 513 P CA 0.469 63.588 63.100 0.033 0.000 0.770 513 P CB 0.074 31.818 31.700 0.074 0.000 0.786 514 K N 0.607 121.016 120.400 0.015 0.000 2.286 514 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 514 K C 1.723 178.322 176.600 -0.002 0.000 1.045 514 K CA 1.522 57.814 56.287 0.009 0.000 0.935 514 K CB -0.865 31.640 32.500 0.008 0.000 0.737 514 K HN 0.517 nan 8.250 nan 0.000 0.460 515 E N -0.216 119.976 120.200 -0.012 0.000 2.431 515 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 515 E C 1.918 178.487 176.600 -0.053 0.000 0.995 515 E CA -0.004 56.380 56.400 -0.025 0.000 0.915 515 E CB -0.050 29.636 29.700 -0.022 0.000 0.930 515 E HN 0.339 nan 8.360 nan 0.000 0.496 516 Q N 1.492 121.252 119.800 -0.066 0.000 2.204 516 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 516 Q C 1.356 177.285 176.000 -0.118 0.000 0.946 516 Q CA 0.909 56.627 55.803 -0.143 0.000 0.859 516 Q CB 0.169 28.810 28.738 -0.161 0.000 0.946 516 Q HN 0.181 nan 8.270 nan 0.000 0.474 517 E N 0.365 120.546 120.200 -0.032 0.000 2.049 517 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 517 E C 1.714 178.314 176.600 -0.000 0.000 1.007 517 E CA 2.074 58.481 56.400 0.013 0.000 0.809 517 E CB -0.251 29.468 29.700 0.030 0.000 0.749 517 E HN 0.322 nan 8.360 nan 0.000 0.450 518 T N -0.060 114.484 114.554 -0.016 0.000 3.160 518 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 518 T C 1.618 176.294 174.700 -0.040 0.000 1.147 518 T CA 0.302 62.392 62.100 -0.017 0.000 1.064 518 T CB -0.400 68.459 68.868 -0.014 0.000 0.949 518 T HN 0.187 nan 8.240 nan 0.000 0.526 519 L N 0.848 122.017 121.223 -0.090 0.000 2.173 519 L HA -0.252 4.088 4.340 -0.000 0.000 0.239 519 L C 1.504 178.328 176.870 -0.076 0.000 1.123 519 L CA 2.386 57.146 54.840 -0.133 0.000 0.847 519 L CB -0.256 41.615 42.059 -0.314 0.000 0.940 519 L HN 0.530 nan 8.230 nan 0.000 0.450 520 L N -3.451 117.738 121.223 -0.058 0.000 2.791 520 L HA 0.341 4.681 4.340 -0.000 0.000 0.239 520 L C 1.706 178.560 176.870 -0.027 0.000 1.203 520 L CA 0.262 55.069 54.840 -0.055 0.000 1.002 520 L CB -0.143 41.863 42.059 -0.088 0.000 1.295 520 L HN 0.019 nan 8.230 nan 0.000 0.504 521 S N 0.004 115.694 115.700 -0.016 0.000 2.433 521 S HA -0.334 4.136 4.470 -0.000 0.000 0.276 521 S C 1.362 175.959 174.600 -0.005 0.000 1.122 521 S CA 2.650 60.846 58.200 -0.006 0.000 1.277 521 S CB -0.508 62.689 63.200 -0.005 0.000 1.198 521 S HN 0.818 nan 8.310 nan 0.000 0.440 522 T N -2.276 112.274 114.554 -0.006 0.000 2.628 522 T HA 0.683 5.033 4.350 -0.000 0.000 0.223 522 T C 0.750 175.446 174.700 -0.006 0.000 0.959 522 T CA 0.193 62.290 62.100 -0.004 0.000 1.113 522 T CB 0.836 69.704 68.868 -0.000 0.000 2.140 522 T HN 0.449 nan 8.240 nan 0.000 0.516 523 I N -1.884 118.687 120.570 0.002 0.000 5.275 523 I HA 0.035 4.205 4.170 -0.000 0.000 0.261 523 I C 0.180 176.304 176.117 0.011 0.000 0.718 523 I CA 1.339 62.644 61.300 0.009 0.000 1.691 523 I CB -0.805 37.195 38.000 0.001 0.000 2.888 523 I HN 0.734 nan 8.210 nan 0.000 0.930 524 K N 0.089 120.492 120.400 0.006 0.000 2.389 524 K HA -0.051 4.268 4.320 -0.000 0.000 0.422 524 K C 0.145 176.748 176.600 0.006 0.000 0.421 524 K CA 1.245 57.535 56.287 0.006 0.000 1.858 524 K CB -1.746 30.758 32.500 0.007 0.000 0.688 524 K HN 1.222 nan 8.250 nan 0.000 0.392 525 C N -0.675 118.630 119.300 0.008 0.000 0.168 525 C HA 0.267 4.726 4.460 -0.000 0.000 0.017 525 C C 1.427 176.420 174.990 0.006 0.000 0.171 525 C CA -0.065 58.958 59.018 0.008 0.000 0.499 525 C CB -1.614 26.130 27.740 0.006 0.000 3.212 525 C HN 1.778 nan 8.230 nan 0.000 1.118 526 G N 0.363 109.166 108.800 0.006 0.000 2.960 526 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 526 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 526 G C 0.498 175.399 174.900 0.002 0.000 1.492 526 G CA 1.125 46.227 45.100 0.004 0.000 0.953 526 G HN 1.423 nan 8.290 nan 0.000 0.555 527 R N -0.483 120.017 120.500 0.000 0.000 2.083 527 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 527 R C 2.441 178.742 176.300 0.000 0.000 1.137 527 R CA 1.906 58.006 56.100 -0.000 0.000 0.951 527 R CB -0.288 30.011 30.300 -0.002 0.000 0.851 527 R HN 0.525 nan 8.270 nan 0.000 0.434 528 L N 2.111 123.334 121.223 0.000 0.000 2.672 528 L HA 0.078 4.418 4.340 -0.000 0.000 0.236 528 L C -0.718 176.153 176.870 0.001 0.000 1.186 528 L CA 0.173 55.013 54.840 0.000 0.000 0.977 528 L CB -0.097 41.962 42.059 0.000 0.000 1.203 528 L HN 0.229 nan 8.230 nan 0.000 0.448 529 Q N 1.552 121.353 119.800 0.002 0.000 2.527 529 Q HA -0.230 4.110 4.340 -0.000 0.000 0.239 529 Q C -0.367 175.635 176.000 0.003 0.000 1.336 529 Q CA 1.385 57.189 55.803 0.003 0.000 0.764 529 Q CB -0.632 28.107 28.738 0.003 0.000 0.859 529 Q HN 0.675 nan 8.270 nan 0.000 0.306 530 R N 1.438 121.939 120.500 0.003 0.000 2.663 530 R HA 0.501 4.841 4.340 -0.000 0.000 0.267 530 R C -0.837 175.465 176.300 0.003 0.000 1.038 530 R CA -0.611 55.490 56.100 0.003 0.000 0.886 530 R CB 1.035 31.337 30.300 0.002 0.000 1.249 530 R HN 0.438 nan 8.270 nan 0.000 0.463 531 N N 1.207 119.908 118.700 0.003 0.000 1.517 531 N HA -0.245 4.495 4.740 -0.000 0.000 0.397 531 N C -0.735 174.777 175.510 0.002 0.000 1.159 531 N CA 0.495 53.546 53.050 0.002 0.000 0.765 531 N CB 0.456 38.944 38.487 0.002 0.000 0.958 531 N HN 0.515 nan 8.380 nan 0.000 0.546 532 L N 2.202 123.426 121.223 0.001 0.000 2.365 532 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 532 L C 1.090 177.962 176.870 0.004 0.000 1.033 532 L CA -0.209 54.632 54.840 0.001 0.000 0.802 532 L CB 0.821 42.879 42.059 -0.003 0.000 1.267 532 L HN 0.815 nan 8.230 nan 0.000 0.457 533 G N 1.758 110.562 108.800 0.006 0.000 2.432 533 G HA2 0.379 4.339 3.960 -0.000 0.000 0.257 533 G HA3 0.379 4.339 3.960 -0.000 0.000 0.257 533 G C -1.936 172.969 174.900 0.009 0.000 1.238 533 G CA -0.736 44.369 45.100 0.008 0.000 0.838 533 G HN 0.540 nan 8.290 nan 0.000 0.547 534 P HA -0.163 nan 4.420 nan 0.000 0.205 534 P C 2.083 179.391 177.300 0.014 0.000 1.203 534 P CA 1.842 64.947 63.100 0.009 0.000 0.926 534 P CB -0.083 31.621 31.700 0.007 0.000 0.767 535 A N 1.154 123.982 122.820 0.015 0.000 2.250 535 A HA -0.326 3.993 4.320 -0.000 0.000 0.259 535 A C 2.230 179.830 177.584 0.027 0.000 2.387 535 A CA 3.232 55.280 52.037 0.019 0.000 0.996 535 A CB -2.035 16.973 19.000 0.014 0.000 0.701 535 A HN 0.345 nan 8.150 nan 0.000 0.499 536 L N -0.802 120.436 121.223 0.025 0.000 2.318 536 L HA -0.454 3.886 4.340 -0.000 0.000 0.240 536 L C 2.638 179.545 176.870 0.062 0.000 1.135 536 L CA 4.091 58.951 54.840 0.034 0.000 0.850 536 L CB -0.859 41.217 42.059 0.028 0.000 0.970 536 L HN 0.847 nan 8.230 nan 0.000 0.442 537 S N -0.694 115.045 115.700 0.065 0.000 2.381 537 S HA -0.350 4.120 4.470 -0.000 0.000 0.230 537 S C 1.818 176.490 174.600 0.119 0.000 1.052 537 S CA 1.832 60.090 58.200 0.098 0.000 1.068 537 S CB -0.768 62.459 63.200 0.045 0.000 0.918 537 S HN 0.632 nan 8.310 nan 0.000 0.448 538 R N 1.348 121.891 120.500 0.073 0.000 2.155 538 R HA -0.132 4.207 4.340 -0.000 0.000 0.215 538 R C 2.806 179.156 176.300 0.082 0.000 1.123 538 R CA 2.267 58.407 56.100 0.068 0.000 0.882 538 R CB -1.376 28.948 30.300 0.041 0.000 0.789 538 R HN 0.617 nan 8.270 nan 0.000 0.452 539 T N 1.412 115.998 114.554 0.053 0.000 2.572 539 T HA -0.321 4.029 4.350 -0.000 0.000 0.258 539 T C 1.985 176.703 174.700 0.031 0.000 1.154 539 T CA 2.197 64.317 62.100 0.034 0.000 1.157 539 T CB -1.123 67.755 68.868 0.017 0.000 0.856 539 T HN 0.387 nan 8.240 nan 0.000 0.443 540 L N 0.683 121.932 121.223 0.044 0.000 2.058 540 L HA -0.224 4.116 4.340 -0.000 0.000 0.226 540 L C 2.651 179.575 176.870 0.090 0.000 1.089 540 L CA 2.919 57.790 54.840 0.050 0.000 0.799 540 L CB -1.383 40.756 42.059 0.133 0.000 0.900 540 L HN 0.607 nan 8.230 nan 0.000 0.442 541 S N -1.068 114.786 115.700 0.257 0.000 2.489 541 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 541 S C 1.509 176.236 174.600 0.211 0.000 0.995 541 S CA 0.405 58.846 58.200 0.403 0.000 0.934 541 S CB -0.125 63.443 63.200 0.613 0.000 0.771 541 S HN 0.541 nan 8.310 nan 0.000 0.522 542 Q N 0.353 120.217 119.800 0.106 0.000 2.656 542 Q HA -0.079 4.261 4.340 -0.000 0.000 0.221 542 Q C 1.175 177.186 176.000 0.019 0.000 0.974 542 Q CA 0.873 56.713 55.803 0.062 0.000 0.959 542 Q CB -0.275 28.483 28.738 0.035 0.000 0.989 542 Q HN 0.748 nan 8.270 nan 0.000 0.579 543 L N -7.655 113.564 121.223 -0.008 0.000 3.048 543 L HA 0.172 4.512 4.340 -0.000 0.000 0.278 543 L C 1.124 177.984 176.870 -0.018 0.000 1.057 543 L CA -0.266 54.530 54.840 -0.074 0.000 1.073 543 L CB -0.295 41.637 42.059 -0.211 0.000 1.802 543 L HN -0.070 nan 8.230 nan 0.000 0.562 544 Y N 1.399 121.663 120.300 -0.060 0.000 2.584 544 Y HA -0.003 4.547 4.550 0.000 0.000 0.317 544 Y C 1.764 177.696 175.900 0.054 0.000 1.208 544 Y CA 0.213 58.219 58.100 -0.158 0.000 1.299 544 Y CB 0.329 38.506 38.460 -0.471 0.000 1.047 544 Y HN 0.693 nan 8.280 nan 0.000 0.506 545 C N -4.906 114.505 119.300 0.185 0.000 4.272 545 C HA 0.244 4.704 4.460 -0.000 0.000 0.504 545 C C 0.831 175.786 174.990 -0.058 0.000 1.555 545 C CA -0.554 58.511 59.018 0.079 0.000 2.276 545 C CB -0.747 27.093 27.740 0.167 0.000 3.414 545 C HN 0.052 nan 8.230 nan 0.000 0.636 546 S N 1.935 117.638 115.700 0.004 0.000 2.946 546 S HA 0.029 4.499 4.470 -0.000 0.000 0.349 546 S C -0.069 174.519 174.600 -0.020 0.000 1.189 546 S CA 0.234 58.449 58.200 0.025 0.000 1.285 546 S CB -0.748 62.461 63.200 0.014 0.000 1.010 546 S HN 0.605 nan 8.310 nan 0.000 0.538 547 Y N 2.751 123.079 120.300 0.047 0.000 2.544 547 Y HA 0.291 4.841 4.550 -0.001 0.000 0.356 547 Y C 1.586 177.502 175.900 0.026 0.000 1.173 547 Y CA 0.479 58.601 58.100 0.038 0.000 1.318 547 Y CB -0.570 37.911 38.460 0.035 0.000 1.207 547 Y HN 0.902 nan 8.280 nan 0.000 0.490 548 G N -1.314 107.555 108.800 0.114 0.000 2.362 548 G HA2 0.048 4.008 3.960 -0.000 0.000 0.288 548 G HA3 0.048 4.008 3.960 -0.000 0.000 0.288 548 G C -2.763 172.164 174.900 0.044 0.000 1.305 548 G CA -1.544 43.600 45.100 0.074 0.000 0.910 548 G HN -0.133 nan 8.290 nan 0.000 0.518 549 P HA 0.068 nan 4.420 nan 0.000 0.255 549 P C -0.271 177.036 177.300 0.011 0.000 1.114 549 P CA 0.662 63.773 63.100 0.017 0.000 0.765 549 P CB 0.068 31.780 31.700 0.020 0.000 0.694 550 L N 2.568 123.790 121.223 -0.002 0.000 2.334 550 L HA 0.606 4.946 4.340 -0.000 0.000 0.273 550 L C 0.945 177.807 176.870 -0.013 0.000 1.013 550 L CA -0.316 54.517 54.840 -0.011 0.000 0.816 550 L CB 1.969 44.012 42.059 -0.026 0.000 1.278 550 L HN 0.446 nan 8.230 nan 0.000 0.431 551 T N 0.000 114.545 114.554 -0.014 0.000 3.816 551 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 551 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 551 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 551 T HN 0.000 nan 8.240 nan 0.000 0.658