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 1b3q_1_A DATA FIRST_RESID 293 DATA SEQUENCE SQTVRVDIEK LDNLMDLMGE LVIARSRILE TLKKYNIKEL DESLSHLSRI DATA SEQUENCE TLDLQNVVMK IRMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD DATA SEQUENCE RTFVEEIGEP LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN DATA SEQUENCE VVIEVEDDGR GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS DATA SEQUENCE XXXXXXXXXX XGVGMDVVKN VVESLNGSMG IESEKDKGTK VTIRLPLTLA DATA SEQUENCE IICALLVKVN NLVYAIPIAN IDTILSISKE DIQRVQDRDV IVIRGEVIPV DATA SEQUENCE YRLWEVLQIE HKEELEEMEA VIVRVGNRKY GIVVDDLLGQ DDIVIKSLGK DATA SEQUENCE VFSEVKEFSG AAILGDGSIA LIINVSGIV 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.601 174.600 0.002 0.000 1.055 293 S CA 0.000 58.201 58.200 0.002 0.000 1.107 293 S CB 0.000 63.202 63.200 0.003 0.000 0.593 294 Q N 1.763 121.563 119.800 0.001 0.000 2.333 294 Q HA 0.738 5.078 4.340 0.001 0.000 0.266 294 Q C -0.143 175.857 176.000 -0.001 0.000 1.053 294 Q CA -0.930 54.873 55.803 0.000 0.000 0.890 294 Q CB 1.576 30.314 28.738 -0.001 0.000 1.337 294 Q HN 0.807 nan 8.270 nan 0.000 0.474 295 T N -3.195 111.358 114.554 -0.001 0.000 2.883 295 T HA 0.750 5.101 4.350 0.001 0.000 0.296 295 T C -0.672 174.025 174.700 -0.004 0.000 1.117 295 T CA -0.693 61.406 62.100 -0.003 0.000 1.006 295 T CB 1.407 70.274 68.868 -0.002 0.000 1.191 295 T HN 0.272 nan 8.240 nan 0.000 0.508 296 V N 1.135 121.046 119.914 -0.006 0.000 2.735 296 V HA 0.527 4.647 4.120 0.001 0.000 0.310 296 V C -0.097 175.992 176.094 -0.009 0.000 1.061 296 V CA -1.166 61.130 62.300 -0.007 0.000 0.913 296 V CB 2.097 33.915 31.823 -0.008 0.000 1.005 296 V HN 0.864 nan 8.190 nan 0.000 0.428 297 R N 2.668 123.163 120.500 -0.008 0.000 2.316 297 R HA 0.515 4.855 4.340 0.001 0.000 0.314 297 R C -1.011 175.283 176.300 -0.011 0.000 1.069 297 R CA -0.176 55.919 56.100 -0.008 0.000 0.959 297 R CB 0.923 31.219 30.300 -0.006 0.000 0.987 297 R HN 0.460 nan 8.270 nan 0.000 0.446 298 V N 3.303 123.208 119.914 -0.014 0.000 2.540 298 V HA 0.119 4.239 4.120 0.001 0.000 0.302 298 V C -0.322 175.762 176.094 -0.017 0.000 1.035 298 V CA -1.013 61.277 62.300 -0.016 0.000 0.873 298 V CB 2.130 33.941 31.823 -0.020 0.000 0.992 298 V HN 0.707 nan 8.190 nan 0.000 0.428 299 D N 2.330 122.721 120.400 -0.015 0.000 2.414 299 D HA 0.105 4.745 4.640 0.001 0.000 0.242 299 D C 1.028 177.317 176.300 -0.019 0.000 1.129 299 D CA -0.243 53.748 54.000 -0.015 0.000 0.885 299 D CB 1.148 41.941 40.800 -0.012 0.000 1.198 299 D HN 0.508 nan 8.370 nan 0.000 0.437 300 I N 1.878 122.437 120.570 -0.018 0.000 2.454 300 I HA -0.208 3.963 4.170 0.001 0.000 0.254 300 I C 1.835 177.940 176.117 -0.021 0.000 1.156 300 I CA 1.503 62.789 61.300 -0.023 0.000 1.433 300 I CB -0.289 37.699 38.000 -0.020 0.000 1.082 300 I HN 0.581 nan 8.210 nan 0.000 0.432 301 E N 0.271 120.462 120.200 -0.015 0.000 2.072 301 E HA -0.300 4.050 4.350 0.001 0.000 0.191 301 E C 2.026 178.617 176.600 -0.016 0.000 0.985 301 E CA 1.140 57.533 56.400 -0.013 0.000 0.801 301 E CB -0.020 29.674 29.700 -0.010 0.000 0.750 301 E HN 0.293 nan 8.360 nan 0.000 0.452 302 K N 0.662 121.052 120.400 -0.018 0.000 2.057 302 K HA -0.046 4.275 4.320 0.001 0.000 0.207 302 K C 2.091 178.677 176.600 -0.024 0.000 1.049 302 K CA 1.037 57.312 56.287 -0.019 0.000 0.931 302 K CB -0.290 32.199 32.500 -0.019 0.000 0.714 302 K HN 0.203 nan 8.250 nan 0.000 0.440 303 L N 0.690 121.896 121.223 -0.029 0.000 2.275 303 L HA -0.184 4.157 4.340 0.001 0.000 0.215 303 L C 1.277 178.124 176.870 -0.039 0.000 1.119 303 L CA 0.945 55.762 54.840 -0.038 0.000 0.790 303 L CB -0.364 41.667 42.059 -0.047 0.000 0.919 303 L HN 0.204 nan 8.230 nan 0.000 0.443 304 D N -0.181 120.200 120.400 -0.030 0.000 2.162 304 D HA -0.113 4.527 4.640 0.001 0.000 0.203 304 D C 1.893 178.180 176.300 -0.021 0.000 0.967 304 D CA 0.787 54.772 54.000 -0.025 0.000 0.840 304 D CB -0.173 40.619 40.800 -0.013 0.000 0.972 304 D HN 0.275 nan 8.370 nan 0.000 0.482 305 N N 0.830 119.518 118.700 -0.020 0.000 2.120 305 N HA -0.086 4.655 4.740 0.001 0.000 0.188 305 N C 2.115 177.611 175.510 -0.023 0.000 1.024 305 N CA 0.394 53.433 53.050 -0.019 0.000 0.852 305 N CB -0.534 37.943 38.487 -0.018 0.000 1.003 305 N HN 0.233 nan 8.380 nan 0.000 0.424 306 L N 0.216 121.424 121.223 -0.026 0.000 2.042 306 L HA -0.121 4.219 4.340 0.001 0.000 0.210 306 L C 2.400 179.251 176.870 -0.032 0.000 1.076 306 L CA 0.955 55.778 54.840 -0.029 0.000 0.749 306 L CB -0.291 41.748 42.059 -0.033 0.000 0.893 306 L HN 0.181 nan 8.230 nan 0.000 0.432 307 M N -0.547 119.033 119.600 -0.034 0.000 2.067 307 M HA -0.204 4.276 4.480 0.001 0.000 0.260 307 M C 1.957 178.240 176.300 -0.029 0.000 1.069 307 M CA 1.755 57.033 55.300 -0.036 0.000 1.117 307 M CB -0.959 31.617 32.600 -0.040 0.000 1.334 307 M HN 0.240 nan 8.290 nan 0.000 0.407 308 D N 0.472 120.858 120.400 -0.024 0.000 2.087 308 D HA -0.157 4.483 4.640 0.001 0.000 0.192 308 D C 2.033 178.319 176.300 -0.023 0.000 0.993 308 D CA 1.058 55.046 54.000 -0.021 0.000 0.828 308 D CB -0.533 40.257 40.800 -0.018 0.000 0.968 308 D HN 0.140 nan 8.370 nan 0.000 0.448 309 L N 0.636 121.845 121.223 -0.023 0.000 2.013 309 L HA -0.184 4.156 4.340 0.001 0.000 0.212 309 L C 2.375 179.230 176.870 -0.025 0.000 1.073 309 L CA 1.441 56.267 54.840 -0.024 0.000 0.753 309 L CB -0.699 41.346 42.059 -0.024 0.000 0.890 309 L HN 0.067 nan 8.230 nan 0.000 0.432 310 M N -1.159 118.425 119.600 -0.028 0.000 2.108 310 M HA -0.120 4.360 4.480 0.001 0.000 0.261 310 M C 2.301 178.584 176.300 -0.027 0.000 1.066 310 M CA 1.806 57.088 55.300 -0.029 0.000 1.107 310 M CB -2.030 30.550 32.600 -0.033 0.000 1.356 310 M HN 0.359 nan 8.290 nan 0.000 0.406 311 G N -0.189 108.595 108.800 -0.027 0.000 2.422 311 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 311 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 311 G C 1.505 176.392 174.900 -0.023 0.000 1.146 311 G CA 0.593 45.678 45.100 -0.025 0.000 0.769 311 G HN 0.537 nan 8.290 nan 0.000 0.547 312 E N -0.273 119.914 120.200 -0.023 0.000 2.077 312 E HA -0.090 4.261 4.350 0.001 0.000 0.193 312 E C 2.418 179.006 176.600 -0.020 0.000 0.989 312 E CA 0.621 57.008 56.400 -0.021 0.000 0.800 312 E CB -0.198 29.489 29.700 -0.021 0.000 0.746 312 E HN 0.308 nan 8.360 nan 0.000 0.452 313 L N 1.019 122.229 121.223 -0.022 0.000 2.046 313 L HA -0.159 4.181 4.340 0.001 0.000 0.208 313 L C 2.299 179.157 176.870 -0.021 0.000 1.077 313 L CA 1.294 56.120 54.840 -0.022 0.000 0.747 313 L CB -0.428 41.615 42.059 -0.026 0.000 0.896 313 L HN -0.057 nan 8.230 nan 0.000 0.432 314 V N -0.220 119.681 119.914 -0.021 0.000 2.332 314 V HA -0.334 3.787 4.120 0.001 0.000 0.248 314 V C 2.450 178.535 176.094 -0.015 0.000 1.055 314 V CA 2.203 64.492 62.300 -0.019 0.000 1.038 314 V CB -0.501 31.310 31.823 -0.020 0.000 0.651 314 V HN 0.413 nan 8.190 nan 0.000 0.450 315 I N 0.091 120.652 120.570 -0.015 0.000 2.286 315 I HA -0.154 4.016 4.170 0.001 0.000 0.245 315 I C 2.692 178.803 176.117 -0.010 0.000 1.104 315 I CA 1.243 62.536 61.300 -0.012 0.000 1.397 315 I CB -0.680 37.312 38.000 -0.014 0.000 1.072 315 I HN 0.278 nan 8.210 nan 0.000 0.417 316 A N 1.196 124.009 122.820 -0.012 0.000 1.865 316 A HA -0.267 4.053 4.320 0.001 0.000 0.217 316 A C 2.472 180.052 177.584 -0.007 0.000 1.191 316 A CA 1.960 53.992 52.037 -0.009 0.000 0.623 316 A CB -0.783 18.210 19.000 -0.012 0.000 0.826 316 A HN 0.331 nan 8.150 nan 0.000 0.444 317 R N -0.339 120.155 120.500 -0.009 0.000 2.097 317 R HA -0.190 4.151 4.340 0.001 0.000 0.236 317 R C 2.543 178.842 176.300 -0.002 0.000 1.135 317 R CA 2.209 58.305 56.100 -0.007 0.000 0.934 317 R CB -0.596 29.696 30.300 -0.013 0.000 0.846 317 R HN 0.519 nan 8.270 nan 0.000 0.431 318 S N -0.149 115.549 115.700 -0.003 0.000 2.374 318 S HA -0.191 4.279 4.470 0.001 0.000 0.227 318 S C 2.024 176.626 174.600 0.003 0.000 1.037 318 S CA 1.618 59.818 58.200 -0.000 0.000 1.024 318 S CB -0.181 63.017 63.200 -0.003 0.000 0.861 318 S HN 0.435 nan 8.310 nan 0.000 0.456 319 R N 0.288 120.790 120.500 0.002 0.000 2.066 319 R HA -0.025 4.316 4.340 0.001 0.000 0.232 319 R C 2.532 178.840 176.300 0.013 0.000 1.131 319 R CA 1.701 57.804 56.100 0.006 0.000 0.955 319 R CB -0.710 29.592 30.300 0.003 0.000 0.851 319 R HN 0.713 nan 8.270 nan 0.000 0.432 320 I N -0.495 120.083 120.570 0.012 0.000 2.286 320 I HA -0.201 3.969 4.170 0.001 0.000 0.248 320 I C 1.838 177.972 176.117 0.028 0.000 1.115 320 I CA 1.559 62.871 61.300 0.020 0.000 1.392 320 I CB -0.283 37.726 38.000 0.014 0.000 1.065 320 I HN -0.021 nan 8.210 nan 0.000 0.418 321 L N 0.778 122.014 121.223 0.022 0.000 2.056 321 L HA -0.096 4.244 4.340 0.001 0.000 0.207 321 L C 2.567 179.454 176.870 0.028 0.000 1.078 321 L CA 1.759 56.614 54.840 0.025 0.000 0.749 321 L CB -1.081 40.988 42.059 0.016 0.000 0.901 321 L HN 0.311 nan 8.230 nan 0.000 0.433 322 E N -0.980 119.232 120.200 0.020 0.000 2.152 322 E HA -0.105 4.246 4.350 0.001 0.000 0.192 322 E C 1.933 178.544 176.600 0.019 0.000 0.983 322 E CA 1.420 57.829 56.400 0.016 0.000 0.818 322 E CB -0.368 29.337 29.700 0.008 0.000 0.758 322 E HN 0.598 nan 8.360 nan 0.000 0.467 323 T N -0.776 113.796 114.554 0.029 0.000 3.194 323 T HA 0.090 4.440 4.350 0.001 0.000 0.251 323 T C 0.967 175.711 174.700 0.073 0.000 1.132 323 T CA 0.122 62.245 62.100 0.037 0.000 1.028 323 T CB -0.299 68.593 68.868 0.039 0.000 0.976 323 T HN 0.048 nan 8.240 nan 0.000 0.535 324 L N -1.890 119.386 121.223 0.088 0.000 3.293 324 L HA 0.498 4.838 4.340 0.001 0.000 0.345 324 L C 0.974 177.927 176.870 0.138 0.000 1.311 324 L CA -0.957 53.992 54.840 0.181 0.000 0.846 324 L CB -0.291 41.927 42.059 0.265 0.000 1.293 324 L HN 0.076 nan 8.230 nan 0.000 0.601 325 K N 0.796 121.229 120.400 0.055 0.000 2.305 325 K HA 0.034 4.355 4.320 0.001 0.000 0.199 325 K C 1.520 178.129 176.600 0.016 0.000 1.047 325 K CA 0.971 57.280 56.287 0.037 0.000 0.976 325 K CB -0.020 32.489 32.500 0.015 0.000 0.765 325 K HN 0.552 nan 8.250 nan 0.000 0.474 326 K N 0.363 120.737 120.400 -0.045 0.000 2.057 326 K HA -0.123 4.198 4.320 0.001 0.000 0.207 326 K C -0.010 176.533 176.600 -0.096 0.000 1.049 326 K CA 0.630 56.845 56.287 -0.120 0.000 0.931 326 K CB -0.661 31.691 32.500 -0.247 0.000 0.714 326 K HN 0.009 nan 8.250 nan 0.000 0.440 327 Y N 1.968 122.269 120.300 0.001 0.000 2.526 327 Y HA 0.029 4.580 4.550 0.002 0.000 0.330 327 Y C 0.497 176.398 175.900 0.002 0.000 1.156 327 Y CA -0.358 57.743 58.100 0.002 0.000 1.419 327 Y CB 0.426 38.887 38.460 0.002 0.000 1.250 327 Y HN 0.162 nan 8.280 nan 0.000 0.540 328 N N 4.681 123.482 118.700 0.169 0.000 2.818 328 N HA 0.253 4.994 4.740 0.001 0.000 0.301 328 N C -1.512 174.041 175.510 0.071 0.000 1.821 328 N CA -0.045 53.061 53.050 0.093 0.000 0.930 328 N CB 0.036 38.556 38.487 0.056 0.000 1.263 328 N HN 0.575 nan 8.380 nan 0.000 0.487 329 I N 1.704 122.314 120.570 0.066 0.000 2.312 329 I HA 0.109 4.280 4.170 0.001 0.000 0.290 329 I C 1.649 177.777 176.117 0.019 0.000 1.008 329 I CA -0.402 60.915 61.300 0.029 0.000 1.226 329 I CB 1.864 39.864 38.000 0.001 0.000 1.371 329 I HN 0.111 nan 8.210 nan 0.000 0.468 330 K N 5.067 125.475 120.400 0.013 0.000 2.074 330 K HA -0.239 4.081 4.320 0.001 0.000 0.209 330 K C 1.720 178.320 176.600 0.001 0.000 1.048 330 K CA 1.853 58.145 56.287 0.008 0.000 0.926 330 K CB 0.124 32.627 32.500 0.005 0.000 0.713 330 K HN 0.699 nan 8.250 nan 0.000 0.444 331 E N 0.235 120.432 120.200 -0.006 0.000 2.110 331 E HA -0.209 4.142 4.350 0.001 0.000 0.193 331 E C 1.996 178.589 176.600 -0.011 0.000 0.988 331 E CA 0.930 57.322 56.400 -0.013 0.000 0.804 331 E CB -0.018 29.671 29.700 -0.019 0.000 0.745 331 E HN 0.271 nan 8.360 nan 0.000 0.458 332 L N 1.335 122.551 121.223 -0.011 0.000 2.027 332 L HA -0.154 4.186 4.340 0.001 0.000 0.206 332 L C 1.589 178.466 176.870 0.011 0.000 1.074 332 L CA 1.931 56.766 54.840 -0.009 0.000 0.745 332 L CB -0.437 41.610 42.059 -0.020 0.000 0.898 332 L HN 0.055 nan 8.230 nan 0.000 0.433 333 D N 0.002 120.413 120.400 0.018 0.000 2.116 333 D HA -0.236 4.405 4.640 0.001 0.000 0.193 333 D C 2.028 178.343 176.300 0.025 0.000 0.998 333 D CA 1.774 55.788 54.000 0.025 0.000 0.836 333 D CB -0.142 40.672 40.800 0.023 0.000 0.951 333 D HN 0.549 nan 8.370 nan 0.000 0.449 334 E N 0.279 120.489 120.200 0.016 0.000 2.204 334 E HA -0.086 4.265 4.350 0.001 0.000 0.195 334 E C 2.091 178.710 176.600 0.032 0.000 0.990 334 E CA 0.675 57.083 56.400 0.014 0.000 0.821 334 E CB 0.045 29.739 29.700 -0.009 0.000 0.750 334 E HN 0.086 nan 8.360 nan 0.000 0.477 335 S N 0.658 116.377 115.700 0.032 0.000 2.377 335 S HA -0.000 4.470 4.470 0.001 0.000 0.223 335 S C 1.994 176.640 174.600 0.076 0.000 1.030 335 S CA 0.385 58.620 58.200 0.058 0.000 0.970 335 S CB 0.010 63.228 63.200 0.029 0.000 0.830 335 S HN 0.168 nan 8.310 nan 0.000 0.473 336 L N 0.845 122.097 121.223 0.049 0.000 1.994 336 L HA -0.105 4.235 4.340 0.001 0.000 0.208 336 L C 2.677 179.576 176.870 0.049 0.000 1.071 336 L CA 1.292 56.156 54.840 0.041 0.000 0.745 336 L CB -0.816 41.263 42.059 0.033 0.000 0.892 336 L HN 0.312 nan 8.230 nan 0.000 0.431 337 S N -1.204 114.530 115.700 0.057 0.000 2.400 337 S HA -0.267 4.203 4.470 0.001 0.000 0.232 337 S C 2.017 176.675 174.600 0.097 0.000 1.025 337 S CA 1.442 59.679 58.200 0.061 0.000 0.993 337 S CB -0.291 62.942 63.200 0.054 0.000 0.808 337 S HN 0.501 nan 8.310 nan 0.000 0.478 338 H N 0.937 120.006 119.070 -0.002 0.000 2.363 338 H HA 0.150 4.707 4.556 0.001 0.000 0.301 338 H C 2.036 177.362 175.328 -0.004 0.000 1.074 338 H CA 1.690 57.736 56.048 -0.003 0.000 1.354 338 H CB -0.601 29.159 29.762 -0.005 0.000 1.397 338 H HN 0.325 nan 8.280 nan 0.000 0.516 339 L N -0.408 120.804 121.223 -0.018 0.000 1.990 339 L HA -0.241 4.100 4.340 0.001 0.000 0.213 339 L C 2.290 179.115 176.870 -0.075 0.000 1.072 339 L CA 1.955 56.751 54.840 -0.073 0.000 0.755 339 L CB -0.432 41.617 42.059 -0.016 0.000 0.889 339 L HN 0.316 nan 8.230 nan 0.000 0.432 340 S N -0.650 115.031 115.700 -0.032 0.000 2.383 340 S HA -0.240 4.230 4.470 0.001 0.000 0.229 340 S C 1.868 176.446 174.600 -0.037 0.000 1.030 340 S CA 1.386 59.570 58.200 -0.025 0.000 1.002 340 S CB -0.360 62.838 63.200 -0.004 0.000 0.829 340 S HN 0.325 nan 8.310 nan 0.000 0.467 341 R N 1.689 122.165 120.500 -0.040 0.000 2.070 341 R HA 0.075 4.416 4.340 0.001 0.000 0.233 341 R C 1.995 178.248 176.300 -0.079 0.000 1.137 341 R CA 1.539 57.616 56.100 -0.038 0.000 0.945 341 R CB -0.901 29.398 30.300 0.000 0.000 0.845 341 R HN 0.462 nan 8.270 nan 0.000 0.430 342 I N -0.158 120.316 120.570 -0.159 0.000 2.315 342 I HA -0.238 3.932 4.170 0.001 0.000 0.248 342 I C 1.790 177.849 176.117 -0.096 0.000 1.117 342 I CA 1.670 62.875 61.300 -0.158 0.000 1.404 342 I CB -0.378 37.467 38.000 -0.258 0.000 1.071 342 I HN 0.241 nan 8.210 nan 0.000 0.419 343 T N 1.295 115.800 114.554 -0.082 0.000 2.777 343 T HA -0.089 4.261 4.350 0.001 0.000 0.266 343 T C 1.953 176.627 174.700 -0.043 0.000 1.040 343 T CA 1.198 63.264 62.100 -0.056 0.000 1.141 343 T CB -0.278 68.562 68.868 -0.046 0.000 0.868 343 T HN 0.232 nan 8.240 nan 0.000 0.444 344 L N 0.878 122.078 121.223 -0.039 0.000 2.056 344 L HA -0.092 4.249 4.340 0.001 0.000 0.207 344 L C 2.466 179.319 176.870 -0.029 0.000 1.078 344 L CA 1.138 55.961 54.840 -0.029 0.000 0.749 344 L CB -0.547 41.499 42.059 -0.021 0.000 0.901 344 L HN 0.135 nan 8.230 nan 0.000 0.433 345 D N 0.030 120.411 120.400 -0.033 0.000 2.178 345 D HA -0.140 4.501 4.640 0.001 0.000 0.202 345 D C 2.366 178.647 176.300 -0.031 0.000 0.974 345 D CA 0.998 54.980 54.000 -0.029 0.000 0.841 345 D CB -0.044 40.739 40.800 -0.030 0.000 0.953 345 D HN 0.247 nan 8.370 nan 0.000 0.478 346 L N 0.367 121.568 121.223 -0.038 0.000 2.027 346 L HA -0.187 4.153 4.340 0.001 0.000 0.206 346 L C 2.588 179.438 176.870 -0.034 0.000 1.074 346 L CA 1.132 55.950 54.840 -0.036 0.000 0.745 346 L CB -0.182 41.853 42.059 -0.041 0.000 0.898 346 L HN 0.018 nan 8.230 nan 0.000 0.433 347 Q N -0.313 119.467 119.800 -0.034 0.000 2.096 347 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 347 Q C 2.078 178.058 176.000 -0.033 0.000 0.982 347 Q CA 1.591 57.374 55.803 -0.034 0.000 0.850 347 Q CB 0.006 28.725 28.738 -0.032 0.000 0.901 347 Q HN 0.445 nan 8.270 nan 0.000 0.422 348 N N -0.366 118.317 118.700 -0.028 0.000 2.036 348 N HA -0.169 4.571 4.740 0.001 0.000 0.195 348 N C 1.749 177.244 175.510 -0.025 0.000 1.037 348 N CA 1.688 54.724 53.050 -0.023 0.000 0.855 348 N CB -0.165 38.312 38.487 -0.018 0.000 1.033 348 N HN 0.111 nan 8.380 nan 0.000 0.423 349 V N 0.813 120.711 119.914 -0.026 0.000 2.490 349 V HA -0.147 3.974 4.120 0.001 0.000 0.250 349 V C 2.416 178.490 176.094 -0.032 0.000 1.061 349 V CA 1.013 63.298 62.300 -0.026 0.000 1.064 349 V CB -0.342 31.467 31.823 -0.024 0.000 0.670 349 V HN 0.093 nan 8.190 nan 0.000 0.461 350 V N -0.834 119.058 119.914 -0.036 0.000 2.453 350 V HA -0.211 3.910 4.120 0.001 0.000 0.247 350 V C 2.471 178.533 176.094 -0.052 0.000 1.048 350 V CA 1.494 63.768 62.300 -0.043 0.000 1.049 350 V CB -0.557 31.240 31.823 -0.044 0.000 0.672 350 V HN 0.389 nan 8.190 nan 0.000 0.457 351 M N 0.037 119.607 119.600 -0.049 0.000 2.086 351 M HA -0.160 4.321 4.480 0.001 0.000 0.261 351 M C 2.199 178.468 176.300 -0.053 0.000 1.067 351 M CA 1.764 57.032 55.300 -0.055 0.000 1.116 351 M CB -1.127 31.447 32.600 -0.043 0.000 1.348 351 M HN 0.302 nan 8.290 nan 0.000 0.407 352 K N 0.272 120.649 120.400 -0.039 0.000 2.113 352 K HA -0.125 4.196 4.320 0.001 0.000 0.208 352 K C 1.926 178.498 176.600 -0.046 0.000 1.047 352 K CA 1.229 57.495 56.287 -0.035 0.000 0.928 352 K CB -0.331 32.155 32.500 -0.024 0.000 0.716 352 K HN 0.324 nan 8.250 nan 0.000 0.446 353 I N 0.469 121.009 120.570 -0.050 0.000 2.315 353 I HA -0.239 3.931 4.170 0.001 0.000 0.248 353 I C 2.228 178.298 176.117 -0.077 0.000 1.117 353 I CA 1.232 62.499 61.300 -0.055 0.000 1.404 353 I CB -0.082 37.888 38.000 -0.049 0.000 1.071 353 I HN 0.141 nan 8.210 nan 0.000 0.419 354 R N -0.740 119.705 120.500 -0.092 0.000 2.225 354 R HA 0.189 4.530 4.340 0.001 0.000 0.194 354 R C 0.646 176.853 176.300 -0.155 0.000 0.957 354 R CA 0.069 56.091 56.100 -0.129 0.000 1.042 354 R CB 0.139 30.356 30.300 -0.139 0.000 1.004 354 R HN 0.155 nan 8.270 nan 0.000 0.509 355 M N 1.069 120.596 119.600 -0.122 0.000 2.226 355 M HA 0.220 4.700 4.480 0.001 0.000 0.324 355 M C -0.171 176.042 176.300 -0.145 0.000 1.112 355 M CA -0.120 55.109 55.300 -0.119 0.000 1.176 355 M CB 1.293 33.857 32.600 -0.061 0.000 1.430 355 M HN -0.225 nan 8.290 nan 0.000 0.462 356 V N 3.177 122.988 119.914 -0.170 0.000 2.924 356 V HA 0.347 4.468 4.120 0.001 0.000 0.300 356 V C -2.371 173.616 176.094 -0.178 0.000 1.227 356 V CA -1.254 60.882 62.300 -0.274 0.000 0.954 356 V CB 2.904 34.398 31.823 -0.549 0.000 1.055 356 V HN 0.695 nan 8.190 nan 0.000 0.429 357 P HA 0.209 nan 4.420 nan 0.000 0.271 357 P C 0.870 178.209 177.300 0.065 0.000 1.216 357 P CA 0.195 63.320 63.100 0.042 0.000 0.771 357 P CB 1.200 32.987 31.700 0.145 0.000 0.864 358 I N 2.270 122.799 120.570 -0.068 0.000 3.164 358 I HA -0.222 3.948 4.170 0.001 0.000 0.278 358 I C 1.673 177.720 176.117 -0.118 0.000 1.320 358 I CA 0.848 62.043 61.300 -0.175 0.000 1.422 358 I CB 0.019 37.736 38.000 -0.471 0.000 1.066 358 I HN 0.301 nan 8.210 nan 0.000 0.503 359 S N 0.977 116.709 115.700 0.054 0.000 2.365 359 S HA -0.225 4.245 4.470 0.001 0.000 0.225 359 S C 1.610 176.309 174.600 0.166 0.000 1.039 359 S CA 1.536 59.805 58.200 0.114 0.000 1.033 359 S CB -0.495 62.757 63.200 0.088 0.000 0.887 359 S HN 0.446 nan 8.310 nan 0.000 0.447 360 F N 1.126 121.069 119.950 -0.013 0.000 2.063 360 F HA -0.229 4.298 4.527 0.001 0.000 0.297 360 F C 2.624 178.417 175.800 -0.011 0.000 1.099 360 F CA 1.523 59.518 58.000 -0.008 0.000 1.220 360 F CB -1.261 37.734 39.000 -0.008 0.000 0.972 360 F HN 0.194 nan 8.300 nan 0.000 0.487 361 V N -1.067 118.984 119.914 0.228 0.000 2.446 361 V HA -0.180 3.941 4.120 0.001 0.000 0.244 361 V C 2.317 178.411 176.094 0.000 0.000 1.039 361 V CA 1.300 63.671 62.300 0.118 0.000 1.045 361 V CB -0.620 31.345 31.823 0.236 0.000 0.681 361 V HN 0.137 nan 8.190 nan 0.000 0.459 362 F N 2.148 122.076 119.950 -0.037 0.000 2.095 362 F HA -0.093 4.434 4.527 0.001 0.000 0.298 362 F C 2.379 178.152 175.800 -0.046 0.000 1.104 362 F CA 1.660 59.695 58.000 0.059 0.000 1.232 362 F CB -1.599 37.510 39.000 0.182 0.000 0.987 362 F HN 0.322 nan 8.300 nan 0.000 0.475 363 N N 0.245 119.023 118.700 0.130 0.000 2.133 363 N HA -0.264 4.476 4.740 0.001 0.000 0.193 363 N C 1.755 177.256 175.510 -0.014 0.000 1.012 363 N CA 1.471 54.547 53.050 0.044 0.000 0.871 363 N CB -0.282 38.197 38.487 -0.014 0.000 1.011 363 N HN 0.406 nan 8.380 nan 0.000 0.435 364 R N -0.106 120.303 120.500 -0.153 0.000 2.275 364 R HA 0.021 4.362 4.340 0.001 0.000 0.199 364 R C 1.071 177.346 176.300 -0.041 0.000 0.989 364 R CA 0.554 56.573 56.100 -0.134 0.000 1.016 364 R CB -0.321 29.866 30.300 -0.189 0.000 0.918 364 R HN 0.113 nan 8.270 nan 0.000 0.473 365 F N 2.772 122.781 119.950 0.097 0.000 2.113 365 F HA 0.041 4.568 4.527 0.001 0.000 0.297 365 F C -0.496 175.338 175.800 0.058 0.000 1.103 365 F CA 0.190 58.227 58.000 0.061 0.000 1.248 365 F CB -1.816 37.238 39.000 0.089 0.000 0.999 365 F HN 0.003 nan 8.300 nan 0.000 0.475 366 P HA -0.217 nan 4.420 nan 0.000 0.215 366 P C 1.545 178.934 177.300 0.147 0.000 1.157 366 P CA 1.904 65.220 63.100 0.360 0.000 0.874 366 P CB -0.175 31.717 31.700 0.321 0.000 0.790 367 R N -0.789 119.778 120.500 0.111 0.000 2.081 367 R HA -0.004 4.337 4.340 0.001 0.000 0.235 367 R C 2.706 179.026 176.300 0.032 0.000 1.131 367 R CA 1.536 57.671 56.100 0.059 0.000 0.960 367 R CB -0.686 29.641 30.300 0.045 0.000 0.856 367 R HN 0.267 nan 8.270 nan 0.000 0.436 368 M N 0.265 119.894 119.600 0.048 0.000 2.159 368 M HA -0.136 4.344 4.480 0.001 0.000 0.263 368 M C 2.305 178.574 176.300 -0.052 0.000 1.063 368 M CA 1.389 56.705 55.300 0.027 0.000 1.110 368 M CB -0.286 32.376 32.600 0.104 0.000 1.374 368 M HN -0.011 nan 8.290 nan 0.000 0.411 369 V N -0.091 119.745 119.914 -0.131 0.000 2.453 369 V HA -0.214 3.906 4.120 0.001 0.000 0.247 369 V C 2.378 178.385 176.094 -0.145 0.000 1.048 369 V CA 1.605 63.739 62.300 -0.278 0.000 1.049 369 V CB -0.827 30.588 31.823 -0.679 0.000 0.672 369 V HN 0.446 nan 8.190 nan 0.000 0.457 370 R N 0.191 120.654 120.500 -0.062 0.000 2.083 370 R HA -0.206 4.135 4.340 0.001 0.000 0.237 370 R C 2.038 178.322 176.300 -0.027 0.000 1.137 370 R CA 2.274 58.364 56.100 -0.018 0.000 0.951 370 R CB -0.267 30.042 30.300 0.016 0.000 0.851 370 R HN 0.519 nan 8.270 nan 0.000 0.434 371 D N 0.088 120.472 120.400 -0.026 0.000 2.149 371 D HA -0.097 4.543 4.640 0.001 0.000 0.201 371 D C 1.816 178.093 176.300 -0.038 0.000 0.972 371 D CA 0.757 54.742 54.000 -0.024 0.000 0.835 371 D CB -0.015 40.777 40.800 -0.013 0.000 0.966 371 D HN 0.199 nan 8.370 nan 0.000 0.476 372 L N 0.330 121.518 121.223 -0.058 0.000 2.131 372 L HA -0.116 4.225 4.340 0.001 0.000 0.210 372 L C 2.276 179.106 176.870 -0.068 0.000 1.092 372 L CA 0.858 55.657 54.840 -0.070 0.000 0.759 372 L CB -0.238 41.760 42.059 -0.101 0.000 0.903 372 L HN 0.027 nan 8.230 nan 0.000 0.435 373 A N 0.047 122.827 122.820 -0.066 0.000 1.898 373 A HA -0.187 4.134 4.320 0.001 0.000 0.216 373 A C 2.277 179.838 177.584 -0.038 0.000 1.181 373 A CA 1.368 53.373 52.037 -0.053 0.000 0.620 373 A CB -0.210 18.763 19.000 -0.045 0.000 0.819 373 A HN 0.303 nan 8.150 nan 0.000 0.442 374 K N 0.003 120.385 120.400 -0.031 0.000 2.002 374 K HA -0.170 4.151 4.320 0.001 0.000 0.209 374 K C 2.212 178.797 176.600 -0.026 0.000 1.048 374 K CA 1.560 57.833 56.287 -0.023 0.000 0.930 374 K CB -0.231 32.259 32.500 -0.017 0.000 0.714 374 K HN 0.497 nan 8.250 nan 0.000 0.438 375 K N 1.124 121.506 120.400 -0.029 0.000 2.113 375 K HA -0.150 4.171 4.320 0.001 0.000 0.208 375 K C 1.394 177.973 176.600 -0.036 0.000 1.047 375 K CA 1.531 57.800 56.287 -0.030 0.000 0.928 375 K CB -0.001 32.480 32.500 -0.032 0.000 0.716 375 K HN 0.148 nan 8.250 nan 0.000 0.446 376 M N 1.782 121.356 119.600 -0.043 0.000 2.551 376 M HA 0.042 4.522 4.480 0.001 0.000 0.252 376 M C -0.401 175.873 176.300 -0.043 0.000 1.219 376 M CA -0.018 55.252 55.300 -0.050 0.000 0.978 376 M CB -0.281 32.280 32.600 -0.066 0.000 1.533 376 M HN 0.252 nan 8.290 nan 0.000 0.474 377 N N 2.075 120.755 118.700 -0.033 0.000 2.702 377 N HA -0.248 4.493 4.740 0.001 0.000 0.261 377 N C -0.887 174.607 175.510 -0.027 0.000 0.965 377 N CA 1.078 54.111 53.050 -0.027 0.000 0.795 377 N CB -1.218 37.255 38.487 -0.023 0.000 0.909 377 N HN 0.660 nan 8.380 nan 0.000 0.546 378 K N -0.921 119.462 120.400 -0.028 0.000 2.565 378 K HA 0.275 4.595 4.320 0.001 0.000 0.251 378 K C -1.012 175.575 176.600 -0.021 0.000 0.956 378 K CA -1.022 55.250 56.287 -0.025 0.000 0.809 378 K CB 1.524 34.004 32.500 -0.033 0.000 1.267 378 K HN 0.367 nan 8.250 nan 0.000 0.438 379 E N 2.222 122.415 120.200 -0.012 0.000 2.331 379 E HA 0.400 4.751 4.350 0.001 0.000 0.272 379 E C -0.793 175.808 176.600 0.001 0.000 1.036 379 E CA -0.987 55.410 56.400 -0.003 0.000 0.864 379 E CB 1.546 31.247 29.700 0.002 0.000 1.035 379 E HN 0.284 nan 8.360 nan 0.000 0.408 380 V N 2.458 122.378 119.914 0.011 0.000 2.841 380 V HA 0.223 4.344 4.120 0.001 0.000 0.310 380 V C -0.511 175.619 176.094 0.060 0.000 1.090 380 V CA -0.998 61.318 62.300 0.026 0.000 0.930 380 V CB 1.963 33.790 31.823 0.007 0.000 1.014 380 V HN 0.847 nan 8.190 nan 0.000 0.425 381 N N 3.253 121.996 118.700 0.072 0.000 2.500 381 N HA 0.295 5.036 4.740 0.001 0.000 0.236 381 N C -1.452 174.150 175.510 0.152 0.000 1.022 381 N CA -0.360 52.743 53.050 0.088 0.000 0.935 381 N CB 0.502 39.019 38.487 0.050 0.000 1.147 381 N HN 0.521 nan 8.380 nan 0.000 0.512 382 F N 5.620 125.563 119.950 -0.011 0.000 2.404 382 F HA 0.499 5.026 4.527 0.001 0.000 0.345 382 F C -0.617 175.177 175.800 -0.010 0.000 1.110 382 F CA -0.902 57.087 58.000 -0.018 0.000 1.130 382 F CB 0.465 39.453 39.000 -0.019 0.000 1.129 382 F HN 0.294 nan 8.300 nan 0.000 0.500 383 I N 7.299 127.570 120.570 -0.498 0.000 2.499 383 I HA 0.363 4.534 4.170 0.001 0.000 0.288 383 I C -0.737 174.985 176.117 -0.658 0.000 1.048 383 I CA -0.641 60.376 61.300 -0.471 0.000 1.062 383 I CB 1.973 39.860 38.000 -0.187 0.000 1.238 383 I HN 0.436 nan 8.210 nan 0.000 0.426 384 M N 5.438 124.711 119.600 -0.544 0.000 2.508 384 M HA 0.623 5.103 4.480 0.001 0.000 0.327 384 M C -0.688 175.557 176.300 -0.092 0.000 1.160 384 M CA -0.585 54.507 55.300 -0.347 0.000 0.980 384 M CB 2.446 34.876 32.600 -0.283 0.000 1.693 384 M HN 0.511 nan 8.290 nan 0.000 0.452 385 R N -0.168 120.354 120.500 0.037 0.000 2.725 385 R HA 0.545 4.885 4.340 0.001 0.000 0.277 385 R C 0.146 176.528 176.300 0.136 0.000 0.987 385 R CA -0.503 55.635 56.100 0.064 0.000 0.901 385 R CB 2.004 32.323 30.300 0.032 0.000 1.207 385 R HN 1.022 nan 8.270 nan 0.000 0.463 386 G N 2.151 110.994 108.800 0.071 0.000 2.295 386 G HA2 -0.277 3.684 3.960 0.001 0.000 0.287 386 G HA3 -0.277 3.684 3.960 0.001 0.000 0.287 386 G C 0.748 175.650 174.900 0.003 0.000 1.055 386 G CA 0.691 45.806 45.100 0.025 0.000 0.922 386 G HN 0.793 nan 8.290 nan 0.000 0.503 387 E N 0.701 120.938 120.200 0.062 0.000 2.338 387 E HA -0.115 4.235 4.350 0.001 0.000 0.197 387 E C 1.505 178.068 176.600 -0.061 0.000 1.007 387 E CA 1.322 57.740 56.400 0.030 0.000 0.849 387 E CB -0.283 29.525 29.700 0.179 0.000 0.774 387 E HN 0.663 nan 8.360 nan 0.000 0.506 388 D N 1.159 121.532 120.400 -0.044 0.000 2.355 388 D HA -0.050 4.590 4.640 0.001 0.000 0.218 388 D C -0.009 176.233 176.300 -0.097 0.000 1.004 388 D CA 0.053 54.026 54.000 -0.044 0.000 0.880 388 D CB -0.615 40.170 40.800 -0.025 0.000 0.911 388 D HN -0.155 nan 8.370 nan 0.000 0.528 389 T N 1.931 116.383 114.554 -0.171 0.000 2.871 389 T HA 0.030 4.380 4.350 0.001 0.000 0.296 389 T C 0.278 174.867 174.700 -0.184 0.000 0.998 389 T CA 0.179 62.106 62.100 -0.289 0.000 1.162 389 T CB 0.894 69.562 68.868 -0.334 0.000 0.947 389 T HN 0.111 nan 8.240 nan 0.000 0.536 390 E N 2.474 122.609 120.200 -0.109 0.000 2.313 390 E HA 0.612 4.963 4.350 0.001 0.000 0.272 390 E C 0.002 176.705 176.600 0.171 0.000 1.038 390 E CA -0.600 55.827 56.400 0.045 0.000 0.863 390 E CB 1.083 30.828 29.700 0.074 0.000 1.060 390 E HN 0.536 nan 8.360 nan 0.000 0.402 391 L N -1.128 120.127 121.223 0.052 0.000 2.491 391 L HA 0.570 4.910 4.340 0.001 0.000 0.254 391 L C -0.619 176.182 176.870 -0.115 0.000 1.048 391 L CA -1.155 53.722 54.840 0.062 0.000 0.855 391 L CB 1.935 44.104 42.059 0.184 0.000 1.466 391 L HN 0.312 nan 8.230 nan 0.000 0.409 392 D N 0.772 120.984 120.400 -0.314 0.000 2.425 392 D HA 0.085 4.725 4.640 0.001 0.000 0.247 392 D C 0.941 176.982 176.300 -0.432 0.000 1.147 392 D CA 0.012 53.685 54.000 -0.544 0.000 0.879 392 D CB 1.408 41.560 40.800 -1.079 0.000 1.179 392 D HN 0.631 nan 8.370 nan 0.000 0.456 393 R N 1.778 122.092 120.500 -0.311 0.000 2.154 393 R HA -0.158 4.183 4.340 0.001 0.000 0.248 393 R C 1.897 178.098 176.300 -0.165 0.000 1.155 393 R CA 1.346 57.304 56.100 -0.237 0.000 0.979 393 R CB -0.692 29.488 30.300 -0.201 0.000 0.869 393 R HN 0.377 nan 8.270 nan 0.000 0.452 394 T N 1.203 115.627 114.554 -0.217 0.000 2.788 394 T HA -0.085 4.266 4.350 0.001 0.000 0.268 394 T C 1.294 176.083 174.700 0.149 0.000 1.044 394 T CA 1.198 63.253 62.100 -0.075 0.000 1.139 394 T CB -0.181 68.614 68.868 -0.122 0.000 0.867 394 T HN 0.117 nan 8.240 nan 0.000 0.454 395 F N 1.547 121.487 119.950 -0.017 0.000 2.259 395 F HA -0.000 4.527 4.527 0.001 0.000 0.298 395 F C 2.630 178.441 175.800 0.019 0.000 1.088 395 F CA -0.258 57.745 58.000 0.005 0.000 1.358 395 F CB -1.783 37.219 39.000 0.005 0.000 1.040 395 F HN 0.086 nan 8.300 nan 0.000 0.505 396 V N -0.414 119.603 119.914 0.172 0.000 2.252 396 V HA -0.307 3.814 4.120 0.001 0.000 0.249 396 V C 2.166 178.337 176.094 0.129 0.000 1.056 396 V CA 2.376 64.746 62.300 0.117 0.000 1.022 396 V CB -1.179 30.657 31.823 0.022 0.000 0.641 396 V HN 0.250 nan 8.190 nan 0.000 0.445 397 E N 0.587 120.850 120.200 0.105 0.000 2.110 397 E HA -0.193 4.157 4.350 0.001 0.000 0.193 397 E C 2.223 178.888 176.600 0.109 0.000 0.988 397 E CA 1.932 58.391 56.400 0.097 0.000 0.804 397 E CB -0.244 29.500 29.700 0.074 0.000 0.745 397 E HN 0.814 nan 8.360 nan 0.000 0.458 398 E N -0.642 119.633 120.200 0.125 0.000 2.190 398 E HA -0.053 4.297 4.350 0.001 0.000 0.191 398 E C 1.719 178.384 176.600 0.108 0.000 0.978 398 E CA 0.330 56.796 56.400 0.109 0.000 0.839 398 E CB 0.114 29.875 29.700 0.102 0.000 0.787 398 E HN 0.253 nan 8.360 nan 0.000 0.473 399 I N 1.002 121.651 120.570 0.132 0.000 2.928 399 I HA -0.006 4.164 4.170 0.001 0.000 0.266 399 I C 1.962 178.212 176.117 0.221 0.000 1.234 399 I CA 0.554 61.938 61.300 0.141 0.000 1.483 399 I CB -0.211 37.872 38.000 0.138 0.000 1.097 399 I HN -0.006 nan 8.210 nan 0.000 0.455 400 G N -0.188 108.750 108.800 0.230 0.000 2.459 400 G HA2 -0.315 3.645 3.960 0.001 0.000 0.217 400 G HA3 -0.315 3.645 3.960 0.001 0.000 0.217 400 G C 1.607 176.701 174.900 0.323 0.000 1.183 400 G CA 0.946 46.225 45.100 0.298 0.000 0.776 400 G HN 0.369 nan 8.290 nan 0.000 0.552 401 E N 0.781 121.108 120.200 0.211 0.000 2.072 401 E HA 0.013 4.363 4.350 0.001 0.000 0.190 401 E C 0.219 176.924 176.600 0.175 0.000 0.982 401 E CA 0.809 57.321 56.400 0.186 0.000 0.803 401 E CB -0.529 29.253 29.700 0.137 0.000 0.755 401 E HN 0.316 nan 8.360 nan 0.000 0.453 402 P HA -0.125 nan 4.420 nan 0.000 0.217 402 P C 1.052 178.415 177.300 0.105 0.000 1.150 402 P CA 1.028 64.191 63.100 0.104 0.000 0.832 402 P CB 0.053 31.791 31.700 0.063 0.000 0.787 403 L N -1.740 119.559 121.223 0.127 0.000 2.093 403 L HA -0.141 4.199 4.340 0.001 0.000 0.208 403 L C 2.304 179.077 176.870 -0.161 0.000 1.085 403 L CA 0.934 55.785 54.840 0.019 0.000 0.755 403 L CB -0.746 41.385 42.059 0.121 0.000 0.904 403 L HN 0.015 nan 8.230 nan 0.000 0.435 404 L N -0.901 120.302 121.223 -0.032 0.000 2.093 404 L HA -0.242 4.098 4.340 0.001 0.000 0.208 404 L C 2.743 179.594 176.870 -0.031 0.000 1.085 404 L CA 1.471 56.262 54.840 -0.081 0.000 0.755 404 L CB -0.597 41.549 42.059 0.144 0.000 0.904 404 L HN 0.261 nan 8.230 nan 0.000 0.435 405 H N -0.271 118.781 119.070 -0.031 0.000 2.353 405 H HA -0.139 4.417 4.556 0.001 0.000 0.300 405 H C 2.153 177.460 175.328 -0.035 0.000 1.090 405 H CA 2.075 58.114 56.048 -0.014 0.000 1.327 405 H CB 0.022 29.795 29.762 0.018 0.000 1.383 405 H HN 0.353 nan 8.280 nan 0.000 0.508 406 L N 0.067 121.376 121.223 0.143 0.000 2.056 406 L HA -0.182 4.158 4.340 0.001 0.000 0.207 406 L C 2.842 179.699 176.870 -0.023 0.000 1.078 406 L CA 0.742 55.623 54.840 0.069 0.000 0.749 406 L CB -0.384 41.687 42.059 0.020 0.000 0.901 406 L HN 0.231 nan 8.230 nan 0.000 0.433 407 L N -0.616 120.525 121.223 -0.136 0.000 2.027 407 L HA -0.202 4.139 4.340 0.001 0.000 0.206 407 L C 2.828 179.599 176.870 -0.164 0.000 1.074 407 L CA 1.189 55.896 54.840 -0.221 0.000 0.745 407 L CB -0.580 41.221 42.059 -0.431 0.000 0.898 407 L HN 0.274 nan 8.230 nan 0.000 0.433 408 R N 0.568 120.984 120.500 -0.141 0.000 2.073 408 R HA -0.203 4.138 4.340 0.001 0.000 0.234 408 R C 2.230 178.491 176.300 -0.064 0.000 1.134 408 R CA 1.781 57.808 56.100 -0.122 0.000 0.952 408 R CB -0.361 29.847 30.300 -0.155 0.000 0.850 408 R HN 0.370 nan 8.270 nan 0.000 0.433 409 N N 0.186 118.877 118.700 -0.015 0.000 2.061 409 N HA -0.212 4.528 4.740 0.001 0.000 0.193 409 N C 1.630 177.190 175.510 0.082 0.000 1.030 409 N CA 1.809 54.912 53.050 0.088 0.000 0.856 409 N CB -0.122 38.464 38.487 0.165 0.000 1.023 409 N HN 0.385 nan 8.380 nan 0.000 0.424 410 A N 1.371 124.206 122.820 0.025 0.000 1.902 410 A HA -0.090 4.230 4.320 0.001 0.000 0.217 410 A C 2.263 179.840 177.584 -0.013 0.000 1.181 410 A CA 1.007 53.050 52.037 0.010 0.000 0.623 410 A CB -0.640 18.353 19.000 -0.013 0.000 0.818 410 A HN 0.362 nan 8.150 nan 0.000 0.443 411 I N -0.500 120.041 120.570 -0.049 0.000 2.614 411 I HA -0.200 3.970 4.170 0.001 0.000 0.258 411 I C 1.574 177.641 176.117 -0.083 0.000 1.189 411 I CA 1.292 62.550 61.300 -0.070 0.000 1.462 411 I CB -0.382 37.559 38.000 -0.098 0.000 1.092 411 I HN 0.310 nan 8.210 nan 0.000 0.442 412 D N -0.314 120.037 120.400 -0.083 0.000 2.429 412 D HA -0.057 4.583 4.640 0.001 0.000 0.242 412 D C 1.648 177.745 176.300 -0.339 0.000 1.076 412 D CA 1.157 55.019 54.000 -0.229 0.000 0.955 412 D CB -0.112 40.542 40.800 -0.243 0.000 1.076 412 D HN 0.294 nan 8.370 nan 0.000 0.448 413 H N -0.750 118.309 119.070 -0.018 0.000 2.526 413 H HA 0.424 4.980 4.556 0.001 0.000 0.274 413 H C 1.380 176.704 175.328 -0.008 0.000 0.999 413 H CA 0.386 56.428 56.048 -0.010 0.000 1.157 413 H CB 0.404 30.165 29.762 -0.001 0.000 1.407 413 H HN 0.124 nan 8.280 nan 0.000 0.568 414 G N 0.712 109.545 108.800 0.055 0.000 2.651 414 G HA2 0.099 4.059 3.960 0.001 0.000 0.226 414 G HA3 0.099 4.059 3.960 0.001 0.000 0.226 414 G C 0.329 175.234 174.900 0.008 0.000 1.542 414 G CA -0.325 44.797 45.100 0.035 0.000 0.868 414 G HN 0.074 nan 8.290 nan 0.000 0.588 415 I N 3.069 123.635 120.570 -0.007 0.000 2.668 415 I HA 0.108 4.279 4.170 0.001 0.000 0.285 415 I C 0.598 176.698 176.117 -0.028 0.000 1.168 415 I CA -0.314 60.978 61.300 -0.014 0.000 1.424 415 I CB 0.186 38.176 38.000 -0.017 0.000 1.377 415 I HN 0.471 nan 8.210 nan 0.000 0.560 416 E N 8.560 128.748 120.200 -0.020 0.000 2.312 416 E HA 0.491 4.841 4.350 0.001 0.000 0.259 416 E C -2.721 173.862 176.600 -0.028 0.000 1.122 416 E CA -2.048 54.336 56.400 -0.027 0.000 0.922 416 E CB -0.164 29.526 29.700 -0.016 0.000 1.109 416 E HN 0.216 nan 8.360 nan 0.000 0.442 417 P HA 0.042 nan 4.420 nan 0.000 0.270 417 P C 0.621 177.910 177.300 -0.019 0.000 1.223 417 P CA -0.348 62.735 63.100 -0.028 0.000 0.785 417 P CB 0.492 32.175 31.700 -0.029 0.000 0.923 418 K N 1.575 121.965 120.400 -0.017 0.000 2.218 418 K HA -0.184 4.136 4.320 0.001 0.000 0.205 418 K C 1.466 178.060 176.600 -0.010 0.000 1.046 418 K CA 1.581 57.861 56.287 -0.012 0.000 0.933 418 K CB -0.258 32.236 32.500 -0.011 0.000 0.728 418 K HN 0.530 nan 8.250 nan 0.000 0.454 419 E N 0.911 121.104 120.200 -0.012 0.000 2.015 419 E HA -0.173 4.178 4.350 0.001 0.000 0.191 419 E C 1.980 178.575 176.600 -0.008 0.000 0.991 419 E CA 1.129 57.523 56.400 -0.010 0.000 0.802 419 E CB -0.341 29.352 29.700 -0.011 0.000 0.759 419 E HN 0.482 nan 8.360 nan 0.000 0.447 420 E N 0.707 120.901 120.200 -0.010 0.000 2.106 420 E HA -0.163 4.187 4.350 0.001 0.000 0.192 420 E C 2.230 178.827 176.600 -0.006 0.000 0.984 420 E CA 0.723 57.118 56.400 -0.008 0.000 0.806 420 E CB -0.124 29.571 29.700 -0.009 0.000 0.750 420 E HN -0.037 nan 8.360 nan 0.000 0.458 421 R N 1.168 121.664 120.500 -0.007 0.000 2.113 421 R HA -0.153 4.187 4.340 0.001 0.000 0.244 421 R C 2.072 178.370 176.300 -0.003 0.000 1.142 421 R CA 1.474 57.571 56.100 -0.004 0.000 0.953 421 R CB -0.428 29.869 30.300 -0.006 0.000 0.860 421 R HN 0.195 nan 8.270 nan 0.000 0.438 422 I N -0.432 120.136 120.570 -0.004 0.000 2.353 422 I HA -0.154 4.016 4.170 0.001 0.000 0.248 422 I C 2.221 178.336 176.117 -0.002 0.000 1.119 422 I CA 1.026 62.324 61.300 -0.003 0.000 1.417 422 I CB -0.318 37.680 38.000 -0.003 0.000 1.078 422 I HN 0.273 nan 8.210 nan 0.000 0.421 423 A N 0.943 123.761 122.820 -0.003 0.000 1.933 423 A HA -0.200 4.121 4.320 0.001 0.000 0.218 423 A C 2.140 179.723 177.584 -0.001 0.000 1.175 423 A CA 1.553 53.588 52.037 -0.003 0.000 0.628 423 A CB -0.363 18.635 19.000 -0.003 0.000 0.814 423 A HN 0.347 nan 8.150 nan 0.000 0.444 424 K N -1.210 119.190 120.400 -0.001 0.000 2.444 424 K HA 0.261 4.582 4.320 0.001 0.000 0.193 424 K C 0.867 177.467 176.600 0.001 0.000 1.024 424 K CA 0.411 56.698 56.287 0.000 0.000 1.077 424 K CB -0.014 32.487 32.500 0.001 0.000 0.833 424 K HN 0.613 nan 8.250 nan 0.000 0.517 425 G N 2.459 111.259 108.800 0.000 0.000 2.246 425 G HA2 -0.311 3.650 3.960 0.001 0.000 0.273 425 G HA3 -0.311 3.650 3.960 0.001 0.000 0.273 425 G C -0.494 174.407 174.900 0.002 0.000 1.055 425 G CA 0.293 45.394 45.100 0.001 0.000 0.851 425 G HN 0.270 nan 8.290 nan 0.000 0.500 426 K N 0.681 121.082 120.400 0.002 0.000 2.123 426 K HA 0.537 4.858 4.320 0.001 0.000 0.248 426 K C -2.038 174.564 176.600 0.003 0.000 0.969 426 K CA -2.028 54.261 56.287 0.003 0.000 0.882 426 K CB 1.497 33.998 32.500 0.003 0.000 1.080 426 K HN 0.044 nan 8.250 nan 0.000 0.441 427 P HA -0.064 nan 4.420 nan 0.000 0.264 427 P C -2.076 175.226 177.300 0.003 0.000 1.183 427 P CA -0.879 62.223 63.100 0.004 0.000 0.763 427 P CB 0.152 31.856 31.700 0.006 0.000 0.807 428 P HA -0.151 nan 4.420 nan 0.000 0.215 428 P C 0.538 177.839 177.300 0.002 0.000 1.157 428 P CA 1.445 64.546 63.100 0.001 0.000 0.874 428 P CB 0.005 31.705 31.700 0.001 0.000 0.790 429 I N 0.287 120.860 120.570 0.005 0.000 2.371 429 I HA 0.312 4.483 4.170 0.001 0.000 0.290 429 I C 1.423 177.546 176.117 0.011 0.000 1.028 429 I CA -0.389 60.916 61.300 0.008 0.000 1.345 429 I CB 0.669 38.677 38.000 0.012 0.000 1.407 429 I HN -0.156 nan 8.210 nan 0.000 0.501 430 G N 3.759 112.565 108.800 0.011 0.000 2.537 430 G HA2 0.549 4.509 3.960 0.001 0.000 0.273 430 G HA3 0.549 4.509 3.960 0.001 0.000 0.273 430 G C -0.582 174.334 174.900 0.026 0.000 1.189 430 G CA -0.367 44.741 45.100 0.014 0.000 0.881 430 G HN 0.516 nan 8.290 nan 0.000 0.535 431 T N 0.618 115.190 114.554 0.030 0.000 2.792 431 T HA 0.452 4.802 4.350 0.001 0.000 0.280 431 T C -1.043 173.693 174.700 0.060 0.000 0.990 431 T CA -0.268 61.858 62.100 0.044 0.000 0.960 431 T CB 1.477 70.364 68.868 0.031 0.000 0.939 431 T HN 0.352 nan 8.240 nan 0.000 0.439 432 L N 5.199 126.486 121.223 0.107 0.000 2.376 432 L HA 0.705 5.045 4.340 0.001 0.000 0.275 432 L C -1.516 175.476 176.870 0.205 0.000 0.987 432 L CA -0.699 54.235 54.840 0.158 0.000 0.828 432 L CB 0.916 43.084 42.059 0.181 0.000 1.249 432 L HN 0.640 nan 8.230 nan 0.000 0.409 433 I N 5.625 126.264 120.570 0.116 0.000 2.466 433 I HA 0.407 4.577 4.170 0.001 0.000 0.289 433 I C -1.207 174.926 176.117 0.026 0.000 1.026 433 I CA -0.866 60.446 61.300 0.020 0.000 1.078 433 I CB 2.043 40.039 38.000 -0.008 0.000 1.249 433 I HN 0.448 nan 8.210 nan 0.000 0.429 434 L N 5.883 127.064 121.223 -0.070 0.000 2.294 434 L HA 0.573 4.913 4.340 0.001 0.000 0.283 434 L C -0.561 176.293 176.870 -0.028 0.000 1.015 434 L CA 0.397 55.195 54.840 -0.069 0.000 0.831 434 L CB 1.329 43.287 42.059 -0.169 0.000 1.217 434 L HN 0.523 nan 8.230 nan 0.000 0.420 435 S N 3.450 119.204 115.700 0.090 0.000 2.537 435 S HA 0.966 5.437 4.470 0.001 0.000 0.301 435 S C -0.605 174.167 174.600 0.286 0.000 1.092 435 S CA -0.354 57.946 58.200 0.167 0.000 1.048 435 S CB 1.756 65.012 63.200 0.093 0.000 1.053 435 S HN 0.920 nan 8.310 nan 0.000 0.501 436 A N 2.530 125.503 122.820 0.256 0.000 2.455 436 A HA 0.900 5.221 4.320 0.001 0.000 0.300 436 A C -0.531 177.075 177.584 0.037 0.000 1.040 436 A CA -0.963 51.166 52.037 0.153 0.000 0.697 436 A CB 1.319 20.326 19.000 0.011 0.000 1.265 436 A HN 0.961 nan 8.150 nan 0.000 0.407 437 R N 1.321 121.832 120.500 0.019 0.000 2.774 437 R HA 0.440 4.780 4.340 0.001 0.000 0.279 437 R C -1.677 174.669 176.300 0.076 0.000 1.022 437 R CA -0.909 55.176 56.100 -0.024 0.000 0.855 437 R CB 0.569 30.882 30.300 0.020 0.000 1.279 437 R HN 0.755 nan 8.270 nan 0.000 0.485 438 H N -0.210 118.871 119.070 0.020 0.000 2.463 438 H HA 0.386 4.943 4.556 0.001 0.000 0.332 438 H C -0.947 174.393 175.328 0.018 0.000 1.127 438 H CA -0.732 55.327 56.048 0.019 0.000 1.238 438 H CB 1.985 31.755 29.762 0.013 0.000 1.478 438 H HN 0.556 nan 8.280 nan 0.000 0.499 439 E N 2.761 123.044 120.200 0.139 0.000 2.378 439 E HA 0.312 4.663 4.350 0.001 0.000 0.282 439 E C 0.106 176.727 176.600 0.035 0.000 0.910 439 E CA 0.147 56.591 56.400 0.073 0.000 0.816 439 E CB 0.744 30.481 29.700 0.062 0.000 1.359 439 E HN 0.962 nan 8.360 nan 0.000 0.397 440 G N 4.611 113.423 108.800 0.021 0.000 2.561 440 G HA2 -0.369 3.591 3.960 0.001 0.000 0.289 440 G HA3 -0.369 3.591 3.960 0.001 0.000 0.289 440 G C 0.406 175.290 174.900 -0.027 0.000 1.169 440 G CA 0.348 45.448 45.100 -0.000 0.000 0.980 440 G HN 0.558 nan 8.290 nan 0.000 0.550 441 N N 2.379 121.062 118.700 -0.028 0.000 2.376 441 N HA 0.272 5.013 4.740 0.001 0.000 0.249 441 N C -0.354 175.133 175.510 -0.039 0.000 1.140 441 N CA 0.114 53.136 53.050 -0.047 0.000 0.870 441 N CB -0.600 37.869 38.487 -0.031 0.000 1.124 441 N HN 0.527 nan 8.380 nan 0.000 0.505 442 N N -1.458 117.225 118.700 -0.029 0.000 2.249 442 N HA 0.311 5.051 4.740 0.001 0.000 0.296 442 N C -1.437 174.102 175.510 0.047 0.000 1.051 442 N CA -0.629 52.425 53.050 0.006 0.000 0.815 442 N CB 2.562 41.060 38.487 0.018 0.000 1.487 442 N HN -0.258 nan 8.380 nan 0.000 0.475 443 V N 2.595 122.565 119.914 0.093 0.000 2.372 443 V HA 0.210 4.331 4.120 0.001 0.000 0.261 443 V C -0.186 175.988 176.094 0.134 0.000 1.055 443 V CA -0.477 61.949 62.300 0.209 0.000 0.930 443 V CB 0.541 32.500 31.823 0.226 0.000 1.031 443 V HN 0.392 nan 8.190 nan 0.000 0.479 444 V N 7.343 127.336 119.914 0.132 0.000 2.465 444 V HA 0.474 4.594 4.120 0.001 0.000 0.279 444 V C 0.049 176.207 176.094 0.106 0.000 1.045 444 V CA -0.257 62.099 62.300 0.094 0.000 0.938 444 V CB 1.442 33.313 31.823 0.079 0.000 0.986 444 V HN 0.633 nan 8.190 nan 0.000 0.467 445 I N 4.518 125.152 120.570 0.106 0.000 2.499 445 I HA 0.550 4.721 4.170 0.001 0.000 0.288 445 I C -0.515 175.672 176.117 0.116 0.000 1.048 445 I CA -0.472 60.919 61.300 0.152 0.000 1.062 445 I CB 2.166 40.284 38.000 0.197 0.000 1.238 445 I HN 0.645 nan 8.210 nan 0.000 0.426 446 E N 5.153 125.423 120.200 0.117 0.000 2.317 446 E HA 0.649 5.000 4.350 0.001 0.000 0.270 446 E C -1.448 175.192 176.600 0.068 0.000 0.885 446 E CA -0.898 55.551 56.400 0.081 0.000 0.760 446 E CB 3.413 33.153 29.700 0.066 0.000 1.227 446 E HN 0.180 nan 8.360 nan 0.000 0.434 447 V N 2.353 122.297 119.914 0.050 0.000 2.376 447 V HA 0.274 4.394 4.120 0.001 0.000 0.287 447 V C -0.551 175.566 176.094 0.039 0.000 1.015 447 V CA -0.621 61.701 62.300 0.037 0.000 0.834 447 V CB 1.289 33.122 31.823 0.016 0.000 1.001 447 V HN 0.625 nan 8.190 nan 0.000 0.428 448 E N 3.339 123.564 120.200 0.042 0.000 2.207 448 E HA 0.696 5.046 4.350 0.001 0.000 0.270 448 E C -1.325 175.299 176.600 0.040 0.000 0.927 448 E CA -0.720 55.702 56.400 0.037 0.000 0.799 448 E CB 2.686 32.405 29.700 0.032 0.000 1.172 448 E HN 0.960 nan 8.360 nan 0.000 0.404 449 D N -0.504 119.915 120.400 0.033 0.000 2.609 449 D HA 0.151 4.792 4.640 0.001 0.000 0.239 449 D C -1.236 175.078 176.300 0.024 0.000 1.229 449 D CA -0.790 53.228 54.000 0.031 0.000 0.808 449 D CB 1.079 41.896 40.800 0.027 0.000 1.448 449 D HN 0.283 nan 8.370 nan 0.000 0.433 450 D N 0.554 120.966 120.400 0.021 0.000 3.123 450 D HA 0.300 4.940 4.640 0.001 0.000 0.305 450 D C 0.643 176.951 176.300 0.013 0.000 1.373 450 D CA -0.591 53.419 54.000 0.016 0.000 0.889 450 D CB 0.268 41.077 40.800 0.015 0.000 1.070 450 D HN 0.503 nan 8.370 nan 0.000 0.494 451 G N 0.969 109.777 108.800 0.014 0.000 2.624 451 G HA2 0.104 4.064 3.960 0.001 0.000 0.217 451 G HA3 0.104 4.064 3.960 0.001 0.000 0.217 451 G C 0.946 175.854 174.900 0.012 0.000 1.506 451 G CA -0.658 44.449 45.100 0.012 0.000 1.072 451 G HN 0.330 nan 8.290 nan 0.000 0.568 452 R N -0.575 119.934 120.500 0.015 0.000 2.313 452 R HA 0.363 4.704 4.340 0.001 0.000 0.199 452 R C 1.281 177.590 176.300 0.016 0.000 0.958 452 R CA 0.808 56.916 56.100 0.014 0.000 1.047 452 R CB -0.415 29.894 30.300 0.016 0.000 0.955 452 R HN 1.147 nan 8.270 nan 0.000 0.481 453 G N 1.314 110.125 108.800 0.018 0.000 2.527 453 G HA2 -0.349 3.611 3.960 0.001 0.000 0.262 453 G HA3 -0.349 3.611 3.960 0.001 0.000 0.262 453 G C 0.235 175.144 174.900 0.015 0.000 1.153 453 G CA 0.140 45.249 45.100 0.015 0.000 0.954 453 G HN 0.303 nan 8.290 nan 0.000 0.552 454 I N -0.486 120.090 120.570 0.010 0.000 5.139 454 I HA 0.353 4.523 4.170 0.001 0.000 0.334 454 I C 0.022 176.144 176.117 0.008 0.000 1.217 454 I CA 1.699 63.003 61.300 0.007 0.000 1.448 454 I CB 0.714 38.711 38.000 -0.006 0.000 1.538 454 I HN 1.053 nan 8.210 nan 0.000 0.527 455 D N 1.265 121.668 120.400 0.006 0.000 4.044 455 D HA -0.189 4.451 4.640 0.001 0.000 0.242 455 D C 0.776 177.078 176.300 0.003 0.000 1.076 455 D CA 0.587 54.589 54.000 0.005 0.000 1.171 455 D CB -0.099 40.704 40.800 0.005 0.000 0.866 455 D HN 0.248 nan 8.370 nan 0.000 0.413 456 K N 1.736 122.137 120.400 0.002 0.000 2.160 456 K HA -0.171 4.150 4.320 0.001 0.000 0.206 456 K C 1.803 178.400 176.600 -0.007 0.000 1.047 456 K CA 1.815 58.103 56.287 0.001 0.000 0.930 456 K CB -0.040 32.464 32.500 0.007 0.000 0.720 456 K HN 0.597 nan 8.250 nan 0.000 0.450 457 E N 0.246 120.442 120.200 -0.007 0.000 2.204 457 E HA -0.134 4.217 4.350 0.001 0.000 0.195 457 E C 1.664 178.251 176.600 -0.021 0.000 0.990 457 E CA 0.661 57.052 56.400 -0.014 0.000 0.821 457 E CB 0.096 29.790 29.700 -0.011 0.000 0.750 457 E HN 0.119 nan 8.360 nan 0.000 0.477 458 K N 0.590 120.982 120.400 -0.013 0.000 2.097 458 K HA -0.111 4.209 4.320 0.001 0.000 0.206 458 K C 2.015 178.609 176.600 -0.011 0.000 1.049 458 K CA 0.954 57.233 56.287 -0.014 0.000 0.933 458 K CB -0.123 32.376 32.500 -0.001 0.000 0.717 458 K HN 0.240 nan 8.250 nan 0.000 0.442 459 I N 0.738 121.312 120.570 0.007 0.000 2.333 459 I HA -0.220 3.951 4.170 0.001 0.000 0.246 459 I C 2.098 178.163 176.117 -0.087 0.000 1.106 459 I CA 0.432 61.757 61.300 0.041 0.000 1.411 459 I CB -0.195 37.805 38.000 0.000 0.000 1.082 459 I HN -0.016 nan 8.210 nan 0.000 0.420 460 I N 1.734 122.242 120.570 -0.102 0.000 2.076 460 I HA -0.298 3.872 4.170 0.001 0.000 0.237 460 I C 2.840 178.892 176.117 -0.109 0.000 1.059 460 I CA 1.912 63.137 61.300 -0.125 0.000 1.317 460 I CB -1.370 36.594 38.000 -0.060 0.000 1.037 460 I HN 0.388 nan 8.210 nan 0.000 0.398 461 R N 1.530 121.986 120.500 -0.073 0.000 2.127 461 R HA -0.220 4.121 4.340 0.001 0.000 0.238 461 R C 2.152 178.394 176.300 -0.096 0.000 1.134 461 R CA 1.934 57.992 56.100 -0.069 0.000 0.975 461 R CB -0.568 29.700 30.300 -0.052 0.000 0.865 461 R HN 0.303 nan 8.270 nan 0.000 0.447 462 K N 0.523 120.849 120.400 -0.123 0.000 2.155 462 K HA 0.011 4.332 4.320 0.001 0.000 0.203 462 K C 2.045 178.496 176.600 -0.248 0.000 1.052 462 K CA 1.087 57.247 56.287 -0.211 0.000 0.948 462 K CB -0.050 32.280 32.500 -0.283 0.000 0.728 462 K HN 0.312 nan 8.250 nan 0.000 0.448 463 A N 0.772 123.500 122.820 -0.153 0.000 2.016 463 A HA 0.016 4.336 4.320 0.001 0.000 0.217 463 A C 1.894 179.448 177.584 -0.050 0.000 1.162 463 A CA 0.679 52.663 52.037 -0.087 0.000 0.662 463 A CB -0.364 18.314 19.000 -0.536 0.000 0.812 463 A HN 0.294 nan 8.150 nan 0.000 0.450 464 I N -0.442 120.086 120.570 -0.070 0.000 2.454 464 I HA -0.242 3.928 4.170 0.001 0.000 0.254 464 I C 2.346 178.453 176.117 -0.016 0.000 1.156 464 I CA 1.272 62.557 61.300 -0.025 0.000 1.433 464 I CB -0.246 37.735 38.000 -0.031 0.000 1.082 464 I HN 0.372 nan 8.210 nan 0.000 0.432 465 E N 1.108 121.282 120.200 -0.043 0.000 2.006 465 E HA -0.171 4.179 4.350 0.001 0.000 0.192 465 E C 2.094 178.682 176.600 -0.019 0.000 0.993 465 E CA 1.370 57.745 56.400 -0.041 0.000 0.808 465 E CB 0.106 29.761 29.700 -0.076 0.000 0.764 465 E HN 0.390 nan 8.360 nan 0.000 0.449 466 K N -0.645 119.745 120.400 -0.016 0.000 1.986 466 K HA 0.085 4.406 4.320 0.001 0.000 0.215 466 K C 1.742 178.370 176.600 0.048 0.000 1.033 466 K CA 1.149 57.444 56.287 0.013 0.000 0.962 466 K CB -0.389 32.119 32.500 0.014 0.000 0.755 466 K HN 0.157 nan 8.250 nan 0.000 0.444 467 G N 0.547 109.404 108.800 0.095 0.000 2.694 467 G HA2 0.135 4.095 3.960 0.001 0.000 0.212 467 G HA3 0.135 4.095 3.960 0.001 0.000 0.212 467 G C 1.270 176.247 174.900 0.128 0.000 2.030 467 G CA -0.275 44.888 45.100 0.105 0.000 0.731 467 G HN 0.096 nan 8.290 nan 0.000 0.795 468 L N 1.012 122.344 121.223 0.182 0.000 2.131 468 L HA -0.203 4.137 4.340 0.001 0.000 0.247 468 L C 1.347 178.331 176.870 0.190 0.000 1.112 468 L CA 1.213 56.175 54.840 0.202 0.000 0.843 468 L CB -1.145 41.076 42.059 0.271 0.000 0.948 468 L HN 0.203 nan 8.230 nan 0.000 0.444 469 I N 0.411 121.128 120.570 0.244 0.000 2.775 469 I HA -0.157 4.014 4.170 0.001 0.000 0.290 469 I C 0.773 176.941 176.117 0.084 0.000 1.203 469 I CA 0.230 61.624 61.300 0.156 0.000 1.433 469 I CB 0.418 38.479 38.000 0.102 0.000 1.354 469 I HN 0.279 nan 8.210 nan 0.000 0.579 470 D N 2.703 123.143 120.400 0.067 0.000 2.429 470 D HA 0.014 4.654 4.640 0.001 0.000 0.242 470 D C 1.433 177.750 176.300 0.029 0.000 1.076 470 D CA 0.793 54.818 54.000 0.043 0.000 0.955 470 D CB 0.386 41.209 40.800 0.039 0.000 1.076 470 D HN 0.770 nan 8.370 nan 0.000 0.448 471 E N -2.392 117.826 120.200 0.029 0.000 1.474 471 E HA -0.000 4.350 4.350 0.001 0.000 0.228 471 E C 0.975 177.586 176.600 0.019 0.000 1.061 471 E CA 0.266 56.677 56.400 0.018 0.000 1.329 471 E CB -0.784 28.922 29.700 0.010 0.000 4.423 471 E HN -0.012 nan 8.360 nan 0.000 0.784 472 S N 0.078 115.790 115.700 0.020 0.000 2.496 472 S HA 0.109 4.580 4.470 0.001 0.000 0.224 472 S C 1.445 176.060 174.600 0.024 0.000 0.996 472 S CA 0.892 59.103 58.200 0.018 0.000 0.927 472 S CB 0.060 63.269 63.200 0.015 0.000 0.774 472 S HN 0.177 nan 8.310 nan 0.000 0.524 473 K N 0.216 120.636 120.400 0.034 0.000 2.393 473 K HA 0.282 4.602 4.320 0.001 0.000 0.193 473 K C 1.705 178.338 176.600 0.055 0.000 1.026 473 K CA 0.541 56.853 56.287 0.042 0.000 1.064 473 K CB -0.026 32.505 32.500 0.051 0.000 0.833 473 K HN 0.323 nan 8.250 nan 0.000 0.521 474 A N 0.595 123.446 122.820 0.051 0.000 1.903 474 A HA 0.084 4.405 4.320 0.001 0.000 0.213 474 A C 2.134 179.742 177.584 0.040 0.000 1.185 474 A CA 1.163 53.233 52.037 0.055 0.000 0.628 474 A CB -0.325 18.695 19.000 0.033 0.000 0.830 474 A HN 0.309 nan 8.150 nan 0.000 0.446 475 A N -0.155 122.681 122.820 0.027 0.000 2.168 475 A HA 0.053 4.374 4.320 0.001 0.000 0.215 475 A C 1.981 179.578 177.584 0.021 0.000 1.152 475 A CA 1.894 53.943 52.037 0.020 0.000 0.716 475 A CB -0.849 18.160 19.000 0.014 0.000 0.794 475 A HN 0.693 nan 8.150 nan 0.000 0.465 476 T N -2.972 111.597 114.554 0.026 0.000 3.092 476 T HA 0.467 4.817 4.350 0.001 0.000 0.258 476 T C 0.309 175.025 174.700 0.027 0.000 1.031 476 T CA -0.292 61.821 62.100 0.022 0.000 0.925 476 T CB -0.265 68.614 68.868 0.018 0.000 1.036 476 T HN 0.171 nan 8.240 nan 0.000 0.544 477 L N 3.227 124.474 121.223 0.040 0.000 2.350 477 L HA 0.450 4.791 4.340 0.001 0.000 0.275 477 L C 0.841 177.735 176.870 0.040 0.000 1.099 477 L CA -0.818 54.052 54.840 0.050 0.000 0.808 477 L CB 1.391 43.503 42.059 0.088 0.000 1.149 477 L HN 0.412 nan 8.230 nan 0.000 0.442 478 S N 0.603 116.322 115.700 0.033 0.000 2.579 478 S HA 0.016 4.486 4.470 0.001 0.000 0.275 478 S C 0.513 175.134 174.600 0.034 0.000 1.345 478 S CA -0.647 57.568 58.200 0.025 0.000 1.031 478 S CB 1.005 64.215 63.200 0.016 0.000 0.892 478 S HN 0.596 nan 8.310 nan 0.000 0.529 479 D N 0.622 121.038 120.400 0.027 0.000 2.263 479 D HA -0.045 4.595 4.640 0.001 0.000 0.208 479 D C 1.756 178.075 176.300 0.031 0.000 0.971 479 D CA 1.110 55.127 54.000 0.029 0.000 0.867 479 D CB -0.152 40.660 40.800 0.021 0.000 0.929 479 D HN 0.719 nan 8.370 nan 0.000 0.492 480 Q N 0.324 120.141 119.800 0.029 0.000 2.302 480 Q HA 0.035 4.375 4.340 0.001 0.000 0.202 480 Q C 1.106 177.125 176.000 0.032 0.000 0.936 480 Q CA 0.813 56.634 55.803 0.031 0.000 0.886 480 Q CB 0.219 28.973 28.738 0.027 0.000 0.986 480 Q HN 0.184 nan 8.270 nan 0.000 0.487 481 E N -0.666 119.553 120.200 0.031 0.000 2.502 481 E HA 0.051 4.402 4.350 0.001 0.000 0.194 481 E C 0.847 177.499 176.600 0.086 0.000 1.062 481 E CA 0.201 56.607 56.400 0.010 0.000 0.867 481 E CB 0.263 29.960 29.700 -0.006 0.000 0.888 481 E HN 0.447 nan 8.360 nan 0.000 0.510 482 I N -0.427 120.225 120.570 0.137 0.000 3.172 482 I HA -0.072 4.099 4.170 0.001 0.000 0.278 482 I C 1.712 177.891 176.117 0.104 0.000 1.174 482 I CA 0.302 61.741 61.300 0.232 0.000 1.445 482 I CB 0.242 38.311 38.000 0.114 0.000 1.175 482 I HN 0.097 nan 8.210 nan 0.000 0.447 483 L N 0.696 121.932 121.223 0.022 0.000 2.313 483 L HA -0.030 4.311 4.340 0.001 0.000 0.214 483 L C 2.032 178.818 176.870 -0.141 0.000 1.119 483 L CA 0.738 55.541 54.840 -0.063 0.000 0.809 483 L CB -0.485 41.556 42.059 -0.030 0.000 0.933 483 L HN 0.312 nan 8.230 nan 0.000 0.449 484 N N -0.252 118.427 118.700 -0.035 0.000 2.409 484 N HA -0.093 4.648 4.740 0.001 0.000 0.179 484 N C 1.739 177.179 175.510 -0.117 0.000 1.032 484 N CA 0.932 53.999 53.050 0.030 0.000 0.898 484 N CB 0.068 38.569 38.487 0.023 0.000 0.971 484 N HN 0.202 nan 8.380 nan 0.000 0.441 485 F N 1.232 121.004 119.950 -0.297 0.000 2.269 485 F HA -0.092 4.435 4.527 0.001 0.000 0.301 485 F C 2.077 177.400 175.800 -0.794 0.000 1.082 485 F CA 0.404 58.068 58.000 -0.560 0.000 1.360 485 F CB -0.260 38.315 39.000 -0.709 0.000 1.041 485 F HN -0.012 nan 8.300 nan 0.000 0.512 486 L N -1.242 119.696 121.223 -0.475 0.000 2.349 486 L HA -0.221 4.119 4.340 0.001 0.000 0.220 486 L C 1.526 178.091 176.870 -0.508 0.000 1.130 486 L CA 1.654 56.181 54.840 -0.523 0.000 0.791 486 L CB -0.741 40.949 42.059 -0.615 0.000 0.918 486 L HN 0.014 nan 8.230 nan 0.000 0.444 487 F N -2.228 117.649 119.950 -0.123 0.000 2.698 487 F HA 0.164 4.691 4.527 0.001 0.000 0.295 487 F C 1.189 176.952 175.800 -0.062 0.000 1.124 487 F CA -0.540 57.410 58.000 -0.084 0.000 1.426 487 F CB -0.703 38.241 39.000 -0.093 0.000 1.120 487 F HN -0.366 nan 8.300 nan 0.000 0.583 488 V N 3.233 123.170 119.914 0.038 0.000 2.599 488 V HA -0.066 4.055 4.120 0.001 0.000 0.300 488 V C -1.066 175.127 176.094 0.165 0.000 1.034 488 V CA -0.679 61.668 62.300 0.078 0.000 1.115 488 V CB 0.616 32.484 31.823 0.075 0.000 0.934 488 V HN 0.017 nan 8.190 nan 0.000 0.485 489 P HA -0.139 nan 4.420 nan 0.000 0.218 489 P C 1.431 178.823 177.300 0.153 0.000 1.146 489 P CA 1.522 64.698 63.100 0.127 0.000 0.820 489 P CB 0.178 31.930 31.700 0.088 0.000 0.778 490 G N -3.031 105.899 108.800 0.217 0.000 2.813 490 G HA2 -0.021 3.939 3.960 0.001 0.000 0.209 490 G HA3 -0.021 3.939 3.960 0.001 0.000 0.209 490 G C 0.242 175.230 174.900 0.147 0.000 1.150 490 G CA -0.082 45.120 45.100 0.169 0.000 0.785 490 G HN 0.130 nan 8.290 nan 0.000 0.535 491 F N 1.496 121.463 119.950 0.028 0.000 2.370 491 F HA 0.439 4.966 4.527 0.001 0.000 0.319 491 F C 1.539 177.325 175.800 -0.024 0.000 1.129 491 F CA -0.327 57.673 58.000 0.000 0.000 1.109 491 F CB 1.158 40.161 39.000 0.005 0.000 1.262 491 F HN 0.281 nan 8.300 nan 0.000 0.534 505 V N 0.234 120.231 119.914 0.139 0.000 3.165 505 V HA 0.767 4.887 4.120 0.001 0.000 0.231 505 V C 1.735 177.923 176.094 0.157 0.000 1.365 505 V CA 1.069 63.482 62.300 0.187 0.000 1.286 505 V CB -0.150 31.873 31.823 0.333 0.000 1.081 505 V HN 2.393 nan 8.190 nan 0.000 0.477 506 G N 0.774 109.686 108.800 0.187 0.000 2.893 506 G HA2 -0.103 3.857 3.960 0.001 0.000 0.222 506 G HA3 -0.103 3.857 3.960 0.001 0.000 0.222 506 G C 0.131 175.033 174.900 0.003 0.000 1.345 506 G CA 0.728 45.879 45.100 0.086 0.000 1.129 506 G HN 0.703 nan 8.290 nan 0.000 0.560 507 M N 0.248 119.822 119.600 -0.043 0.000 1.896 507 M HA 0.179 4.659 4.480 0.001 0.000 0.408 507 M C 1.107 177.490 176.300 0.138 0.000 0.895 507 M CA 1.587 56.859 55.300 -0.047 0.000 1.171 507 M CB -0.298 32.279 32.600 -0.038 0.000 2.403 507 M HN 0.584 nan 8.290 nan 0.000 0.882 508 D N 0.188 120.664 120.400 0.127 0.000 2.149 508 D HA -0.093 4.548 4.640 0.001 0.000 0.201 508 D C 1.631 177.951 176.300 0.034 0.000 0.972 508 D CA 1.470 55.552 54.000 0.136 0.000 0.835 508 D CB -0.711 40.151 40.800 0.103 0.000 0.966 508 D HN 0.353 nan 8.370 nan 0.000 0.476 509 V N 0.871 120.787 119.914 0.003 0.000 2.626 509 V HA -0.187 3.933 4.120 0.001 0.000 0.252 509 V C 2.497 178.567 176.094 -0.040 0.000 1.067 509 V CA 1.052 63.343 62.300 -0.015 0.000 1.081 509 V CB -0.108 31.715 31.823 -0.000 0.000 0.686 509 V HN 0.097 nan 8.190 nan 0.000 0.468 510 V N 0.115 119.984 119.914 -0.075 0.000 2.323 510 V HA -0.228 3.892 4.120 0.001 0.000 0.244 510 V C 2.392 178.442 176.094 -0.074 0.000 1.041 510 V CA 2.413 64.668 62.300 -0.075 0.000 1.025 510 V CB -0.793 30.966 31.823 -0.106 0.000 0.656 510 V HN 0.597 nan 8.190 nan 0.000 0.451 511 K N 0.495 120.830 120.400 -0.108 0.000 2.148 511 K HA -0.172 4.148 4.320 0.001 0.000 0.204 511 K C 1.864 178.371 176.600 -0.156 0.000 1.050 511 K CA 1.754 57.908 56.287 -0.221 0.000 0.942 511 K CB -0.256 31.948 32.500 -0.493 0.000 0.724 511 K HN 0.607 nan 8.250 nan 0.000 0.446 512 N N -0.347 118.294 118.700 -0.098 0.000 2.084 512 N HA -0.165 4.576 4.740 0.001 0.000 0.190 512 N C 1.660 177.139 175.510 -0.052 0.000 1.030 512 N CA 1.343 54.355 53.050 -0.064 0.000 0.849 512 N CB 0.036 38.503 38.487 -0.033 0.000 1.012 512 N HN -0.058 nan 8.380 nan 0.000 0.423 513 V N 1.281 121.168 119.914 -0.044 0.000 2.261 513 V HA -0.204 3.917 4.120 0.001 0.000 0.246 513 V C 2.458 178.515 176.094 -0.062 0.000 1.047 513 V CA 1.760 64.040 62.300 -0.033 0.000 1.015 513 V CB -0.635 31.181 31.823 -0.012 0.000 0.642 513 V HN 0.342 nan 8.190 nan 0.000 0.446 514 V N -1.257 118.605 119.914 -0.086 0.000 2.469 514 V HA -0.259 3.861 4.120 0.001 0.000 0.251 514 V C 2.052 178.071 176.094 -0.125 0.000 1.064 514 V CA 2.280 64.507 62.300 -0.122 0.000 1.066 514 V CB -0.836 30.915 31.823 -0.121 0.000 0.667 514 V HN 0.653 nan 8.190 nan 0.000 0.461 515 E N 1.575 121.714 120.200 -0.102 0.000 2.158 515 E HA -0.088 4.262 4.350 0.001 0.000 0.191 515 E C 2.383 178.960 176.600 -0.038 0.000 0.982 515 E CA 1.253 57.606 56.400 -0.079 0.000 0.823 515 E CB -0.175 29.476 29.700 -0.082 0.000 0.766 515 E HN 0.881 nan 8.360 nan 0.000 0.468 516 S N 0.566 116.249 115.700 -0.029 0.000 2.507 516 S HA -0.035 4.436 4.470 0.001 0.000 0.235 516 S C 1.707 176.317 174.600 0.016 0.000 0.988 516 S CA 0.539 58.743 58.200 0.007 0.000 0.944 516 S CB -0.158 63.047 63.200 0.008 0.000 0.762 516 S HN 0.175 nan 8.310 nan 0.000 0.526 517 L N 0.442 121.641 121.223 -0.039 0.000 2.628 517 L HA 0.338 4.679 4.340 0.001 0.000 0.229 517 L C 0.241 177.078 176.870 -0.055 0.000 1.137 517 L CA -0.193 54.607 54.840 -0.067 0.000 0.909 517 L CB -0.630 41.232 42.059 -0.329 0.000 1.137 517 L HN 0.181 nan 8.230 nan 0.000 0.470 518 N N 0.244 118.929 118.700 -0.027 0.000 2.818 518 N HA -0.133 4.608 4.740 0.001 0.000 0.250 518 N C 0.181 175.658 175.510 -0.054 0.000 1.108 518 N CA 0.947 53.990 53.050 -0.011 0.000 0.745 518 N CB -1.091 37.419 38.487 0.038 0.000 1.104 518 N HN 0.513 nan 8.380 nan 0.000 0.557 519 G N -1.376 107.360 108.800 -0.106 0.000 2.601 519 G HA2 0.735 4.696 3.960 0.001 0.000 0.317 519 G HA3 0.735 4.696 3.960 0.001 0.000 0.317 519 G C -0.378 174.462 174.900 -0.100 0.000 1.246 519 G CA 0.240 45.270 45.100 -0.116 0.000 1.012 519 G HN 0.498 nan 8.290 nan 0.000 0.494 520 S N -1.481 114.164 115.700 -0.092 0.000 2.570 520 S HA 0.732 5.203 4.470 0.001 0.000 0.286 520 S C -0.645 173.895 174.600 -0.100 0.000 1.099 520 S CA -0.738 57.402 58.200 -0.099 0.000 0.913 520 S CB 1.998 65.154 63.200 -0.073 0.000 1.085 520 S HN 0.739 nan 8.310 nan 0.000 0.480 521 M N 2.103 121.616 119.600 -0.146 0.000 2.393 521 M HA 0.716 5.196 4.480 0.001 0.000 0.316 521 M C -0.506 175.749 176.300 -0.074 0.000 1.087 521 M CA -0.161 55.064 55.300 -0.125 0.000 0.937 521 M CB 1.884 34.348 32.600 -0.226 0.000 1.668 521 M HN 1.055 nan 8.290 nan 0.000 0.438 522 G N 4.762 113.581 108.800 0.032 0.000 2.571 522 G HA2 0.708 4.669 3.960 0.001 0.000 0.304 522 G HA3 0.708 4.669 3.960 0.001 0.000 0.304 522 G C -1.561 173.426 174.900 0.145 0.000 1.314 522 G CA -0.556 44.598 45.100 0.091 0.000 0.975 522 G HN 0.621 nan 8.290 nan 0.000 0.485 523 I N 0.568 121.233 120.570 0.157 0.000 2.530 523 I HA 0.505 4.676 4.170 0.001 0.000 0.297 523 I C -0.479 175.672 176.117 0.056 0.000 1.011 523 I CA -0.693 60.667 61.300 0.101 0.000 1.107 523 I CB 1.976 40.007 38.000 0.050 0.000 1.285 523 I HN 0.513 nan 8.210 nan 0.000 0.436 524 E N 3.064 123.287 120.200 0.039 0.000 2.278 524 E HA 0.533 4.883 4.350 0.001 0.000 0.272 524 E C -1.347 175.265 176.600 0.020 0.000 0.890 524 E CA -0.408 56.009 56.400 0.028 0.000 0.770 524 E CB 2.786 32.505 29.700 0.030 0.000 1.212 524 E HN 0.517 nan 8.360 nan 0.000 0.415 525 S N 2.244 117.953 115.700 0.014 0.000 2.570 525 S HA 0.414 4.884 4.470 0.001 0.000 0.270 525 S C -1.816 172.791 174.600 0.011 0.000 1.149 525 S CA -0.635 57.572 58.200 0.011 0.000 0.837 525 S CB 1.801 65.004 63.200 0.005 0.000 1.124 525 S HN 0.527 nan 8.310 nan 0.000 0.465 526 E N 1.928 122.134 120.200 0.011 0.000 2.290 526 E HA 0.274 4.624 4.350 0.001 0.000 0.274 526 E C -1.207 175.399 176.600 0.009 0.000 0.889 526 E CA -0.814 55.592 56.400 0.010 0.000 0.760 526 E CB 1.063 30.769 29.700 0.011 0.000 1.206 526 E HN 0.426 nan 8.360 nan 0.000 0.419 527 K N 3.056 123.461 120.400 0.008 0.000 2.504 527 K HA -0.106 4.215 4.320 0.001 0.000 0.278 527 K C -0.440 176.165 176.600 0.008 0.000 1.025 527 K CA 1.105 57.397 56.287 0.008 0.000 1.093 527 K CB 0.003 32.507 32.500 0.006 0.000 0.873 527 K HN 0.696 nan 8.250 nan 0.000 0.483 528 D N 2.464 122.869 120.400 0.009 0.000 3.070 528 D HA -0.223 4.417 4.640 0.001 0.000 0.220 528 D C 0.549 176.854 176.300 0.008 0.000 1.176 528 D CA 1.257 55.261 54.000 0.008 0.000 0.924 528 D CB -0.138 40.666 40.800 0.006 0.000 1.124 528 D HN 0.447 nan 8.370 nan 0.000 0.411 529 K N -0.261 120.144 120.400 0.010 0.000 2.273 529 K HA 0.445 4.765 4.320 0.001 0.000 0.206 529 K C 1.051 177.658 176.600 0.012 0.000 1.072 529 K CA 1.287 57.580 56.287 0.010 0.000 0.953 529 K CB 0.803 33.309 32.500 0.010 0.000 1.043 529 K HN 0.314 nan 8.250 nan 0.000 0.477 530 G N -1.381 107.427 108.800 0.014 0.000 2.324 530 G HA2 0.260 4.220 3.960 0.001 0.000 0.293 530 G HA3 0.260 4.220 3.960 0.001 0.000 0.293 530 G C -1.478 173.432 174.900 0.018 0.000 1.297 530 G CA -0.767 44.343 45.100 0.017 0.000 0.853 530 G HN -0.098 nan 8.290 nan 0.000 0.535 531 T N 0.185 114.751 114.554 0.021 0.000 2.916 531 T HA 0.657 5.007 4.350 0.001 0.000 0.298 531 T C -0.692 174.024 174.700 0.027 0.000 1.031 531 T CA -0.645 61.468 62.100 0.022 0.000 0.993 531 T CB 2.073 70.954 68.868 0.021 0.000 1.045 531 T HN 0.656 nan 8.240 nan 0.000 0.454 532 K N 2.754 123.172 120.400 0.030 0.000 2.604 532 K HA 0.587 4.907 4.320 0.001 0.000 0.247 532 K C -1.420 175.207 176.600 0.045 0.000 0.956 532 K CA -0.542 55.766 56.287 0.036 0.000 0.896 532 K CB 0.929 33.449 32.500 0.033 0.000 1.131 532 K HN 0.390 nan 8.250 nan 0.000 0.440 533 V N 3.610 123.555 119.914 0.051 0.000 2.394 533 V HA 0.340 4.461 4.120 0.001 0.000 0.282 533 V C -0.205 175.927 176.094 0.064 0.000 1.031 533 V CA -0.511 61.830 62.300 0.068 0.000 0.881 533 V CB 1.527 33.396 31.823 0.077 0.000 0.982 533 V HN 0.780 nan 8.190 nan 0.000 0.451 534 T N 6.304 120.896 114.554 0.063 0.000 2.823 534 T HA 0.720 5.071 4.350 0.001 0.000 0.279 534 T C -0.333 174.390 174.700 0.038 0.000 0.998 534 T CA -0.264 61.867 62.100 0.052 0.000 0.994 534 T CB 1.364 70.258 68.868 0.044 0.000 0.960 534 T HN 0.394 nan 8.240 nan 0.000 0.448 535 I N 2.749 123.341 120.570 0.037 0.000 2.436 535 I HA 0.499 4.670 4.170 0.001 0.000 0.289 535 I C -0.307 175.816 176.117 0.011 0.000 1.010 535 I CA -1.018 60.288 61.300 0.011 0.000 1.098 535 I CB 1.826 39.836 38.000 0.017 0.000 1.266 535 I HN 0.308 nan 8.210 nan 0.000 0.434 536 R N 5.368 125.858 120.500 -0.017 0.000 2.343 536 R HA 0.678 5.018 4.340 0.001 0.000 0.320 536 R C -1.373 174.900 176.300 -0.046 0.000 0.956 536 R CA -0.518 55.575 56.100 -0.011 0.000 0.836 536 R CB 1.288 31.583 30.300 -0.009 0.000 1.151 536 R HN 0.347 nan 8.270 nan 0.000 0.450 537 L N 4.615 125.819 121.223 -0.031 0.000 2.346 537 L HA 0.588 4.929 4.340 0.001 0.000 0.274 537 L C -2.296 174.598 176.870 0.039 0.000 1.007 537 L CA -2.583 52.211 54.840 -0.077 0.000 0.818 537 L CB 1.888 43.857 42.059 -0.149 0.000 1.284 537 L HN 0.450 nan 8.230 nan 0.000 0.424 538 P HA 0.060 nan 4.420 nan 0.000 0.267 538 P C 0.191 177.590 177.300 0.165 0.000 1.205 538 P CA -0.195 62.977 63.100 0.120 0.000 0.765 538 P CB 0.748 32.540 31.700 0.154 0.000 0.828 539 L N 3.912 125.155 121.223 0.035 0.000 2.071 539 L HA 0.101 4.442 4.340 0.001 0.000 0.201 539 L C 0.981 177.820 176.870 -0.051 0.000 1.076 539 L CA 2.230 57.039 54.840 -0.052 0.000 0.755 539 L CB -0.959 40.980 42.059 -0.201 0.000 0.915 539 L HN 0.468 nan 8.230 nan 0.000 0.445 540 T N -3.253 111.274 114.554 -0.046 0.000 2.807 540 T HA 0.448 4.798 4.350 0.001 0.000 0.277 540 T C 0.049 174.740 174.700 -0.014 0.000 1.006 540 T CA -0.876 61.198 62.100 -0.044 0.000 1.006 540 T CB 0.473 69.310 68.868 -0.053 0.000 1.274 540 T HN 0.061 nan 8.240 nan 0.000 0.569 541 L N 1.151 122.365 121.223 -0.015 0.000 2.483 541 L HA 0.468 4.809 4.340 0.001 0.000 0.276 541 L C 0.965 177.831 176.870 -0.008 0.000 1.213 541 L CA -0.832 54.006 54.840 -0.003 0.000 0.843 541 L CB 0.194 42.247 42.059 -0.009 0.000 1.107 541 L HN 0.954 nan 8.230 nan 0.000 0.487 542 A N 4.803 127.621 122.820 -0.004 0.000 2.362 542 A HA 0.548 4.869 4.320 0.001 0.000 0.276 542 A C -0.280 177.294 177.584 -0.017 0.000 1.153 542 A CA -0.329 51.702 52.037 -0.010 0.000 0.813 542 A CB -0.059 18.935 19.000 -0.009 0.000 1.081 542 A HN 0.618 nan 8.150 nan 0.000 0.507 543 I N 4.432 124.991 120.570 -0.017 0.000 2.355 543 I HA 0.405 4.575 4.170 0.001 0.000 0.288 543 I C -0.192 175.915 176.117 -0.016 0.000 0.999 543 I CA -0.253 61.036 61.300 -0.018 0.000 1.163 543 I CB 0.894 38.883 38.000 -0.017 0.000 1.316 543 I HN 0.695 nan 8.210 nan 0.000 0.454 544 I N 3.335 123.895 120.570 -0.017 0.000 2.828 544 I HA 0.550 4.721 4.170 0.001 0.000 0.302 544 I C -0.597 175.512 176.117 -0.012 0.000 1.101 544 I CA -0.669 60.623 61.300 -0.014 0.000 1.031 544 I CB 2.102 40.093 38.000 -0.016 0.000 1.231 544 I HN 0.492 nan 8.210 nan 0.000 0.427 545 C N 4.776 124.071 119.300 -0.008 0.000 2.514 545 C HA 0.869 5.329 4.460 0.001 0.000 0.392 545 C C 0.573 175.561 174.990 -0.003 0.000 1.294 545 C CA 0.338 59.352 59.018 -0.005 0.000 1.957 545 C CB -0.425 27.314 27.740 -0.003 0.000 2.541 545 C HN 0.952 nan 8.230 nan 0.000 0.569 546 A N 5.945 128.764 122.820 -0.001 0.000 2.515 546 A HA 0.701 5.022 4.320 0.001 0.000 0.296 546 A C -1.178 176.412 177.584 0.011 0.000 1.094 546 A CA -0.554 51.486 52.037 0.005 0.000 0.718 546 A CB 1.211 20.212 19.000 0.001 0.000 1.307 546 A HN 0.942 nan 8.150 nan 0.000 0.408 547 L N 2.710 123.946 121.223 0.021 0.000 2.257 547 L HA 0.456 4.797 4.340 0.001 0.000 0.290 547 L C -1.121 175.773 176.870 0.040 0.000 1.044 547 L CA -0.377 54.480 54.840 0.028 0.000 0.810 547 L CB 0.203 42.281 42.059 0.032 0.000 1.193 547 L HN 0.692 nan 8.230 nan 0.000 0.425 548 L N 6.054 127.297 121.223 0.035 0.000 2.360 548 L HA 0.354 4.695 4.340 0.001 0.000 0.276 548 L C -0.132 176.777 176.870 0.065 0.000 1.121 548 L CA -0.275 54.590 54.840 0.042 0.000 0.845 548 L CB 1.482 43.553 42.059 0.020 0.000 1.143 548 L HN 0.367 nan 8.230 nan 0.000 0.452 549 V N 4.161 124.138 119.914 0.104 0.000 2.735 549 V HA 0.391 4.512 4.120 0.001 0.000 0.310 549 V C -0.213 175.991 176.094 0.183 0.000 1.061 549 V CA -0.791 61.590 62.300 0.136 0.000 0.913 549 V CB 2.511 34.426 31.823 0.153 0.000 1.005 549 V HN 0.672 nan 8.190 nan 0.000 0.428 550 K N 3.308 123.803 120.400 0.158 0.000 2.221 550 K HA 0.823 5.144 4.320 0.001 0.000 0.258 550 K C -1.922 174.801 176.600 0.204 0.000 0.944 550 K CA -0.432 55.955 56.287 0.165 0.000 0.823 550 K CB 1.962 34.515 32.500 0.088 0.000 1.113 550 K HN 0.455 nan 8.250 nan 0.000 0.431 551 V N 4.634 124.706 119.914 0.265 0.000 2.655 551 V HA 0.191 4.311 4.120 0.001 0.000 0.301 551 V C -0.284 175.930 176.094 0.199 0.000 1.082 551 V CA -0.885 61.564 62.300 0.248 0.000 0.899 551 V CB 1.392 33.390 31.823 0.291 0.000 1.014 551 V HN 1.131 nan 8.190 nan 0.000 0.429 552 N N 3.934 122.669 118.700 0.059 0.000 2.727 552 N HA -0.268 4.472 4.740 0.001 0.000 0.249 552 N C 0.853 176.388 175.510 0.041 0.000 1.048 552 N CA 0.928 53.986 53.050 0.014 0.000 0.714 552 N CB -0.574 37.933 38.487 0.034 0.000 0.959 552 N HN 1.018 nan 8.380 nan 0.000 0.544 553 N N -1.605 117.116 118.700 0.035 0.000 2.936 553 N HA -0.176 4.564 4.740 0.001 0.000 0.236 553 N C -0.998 174.524 175.510 0.020 0.000 0.930 553 N CA 1.265 54.327 53.050 0.020 0.000 0.966 553 N CB -0.342 38.145 38.487 0.000 0.000 1.090 553 N HN 0.272 nan 8.380 nan 0.000 0.592 554 L N 1.203 122.461 121.223 0.059 0.000 2.334 554 L HA 0.562 4.903 4.340 0.001 0.000 0.275 554 L C 0.255 177.067 176.870 -0.097 0.000 1.036 554 L CA -0.784 54.032 54.840 -0.040 0.000 0.807 554 L CB 1.628 43.668 42.059 -0.031 0.000 1.231 554 L HN -0.072 nan 8.230 nan 0.000 0.438 555 V N 3.564 123.311 119.914 -0.278 0.000 2.394 555 V HA 0.388 4.509 4.120 0.001 0.000 0.282 555 V C -0.657 175.151 176.094 -0.477 0.000 1.031 555 V CA -0.600 61.566 62.300 -0.224 0.000 0.881 555 V CB 1.094 32.840 31.823 -0.128 0.000 0.982 555 V HN 0.491 nan 8.190 nan 0.000 0.451 556 Y N 1.986 122.297 120.300 0.018 0.000 2.562 556 Y HA 0.800 5.350 4.550 0.000 0.000 0.343 556 Y C 0.308 176.216 175.900 0.014 0.000 1.025 556 Y CA -0.919 57.193 58.100 0.019 0.000 1.082 556 Y CB 2.051 40.566 38.460 0.093 0.000 1.264 556 Y HN 0.684 nan 8.280 nan 0.000 0.478 557 A N 2.455 125.363 122.820 0.147 0.000 2.331 557 A HA 0.820 5.140 4.320 0.001 0.000 0.320 557 A C -1.175 176.459 177.584 0.085 0.000 1.138 557 A CA -0.648 51.436 52.037 0.078 0.000 0.790 557 A CB 0.358 19.366 19.000 0.013 0.000 1.206 557 A HN 0.703 nan 8.150 nan 0.000 0.470 558 I N 3.118 123.727 120.570 0.064 0.000 2.382 558 I HA 0.291 4.462 4.170 0.001 0.000 0.286 558 I C -2.459 173.675 176.117 0.028 0.000 1.002 558 I CA -2.274 59.055 61.300 0.048 0.000 1.135 558 I CB 2.189 40.218 38.000 0.049 0.000 1.288 558 I HN 0.366 nan 8.210 nan 0.000 0.448 559 P HA -0.010 nan 4.420 nan 0.000 0.260 559 P C 0.829 178.135 177.300 0.010 0.000 1.185 559 P CA 0.085 63.190 63.100 0.007 0.000 0.763 559 P CB 0.576 32.276 31.700 0.001 0.000 0.776 560 I N 4.760 125.334 120.570 0.008 0.000 2.423 560 I HA -0.280 3.890 4.170 0.001 0.000 0.254 560 I C 1.955 178.076 176.117 0.006 0.000 1.151 560 I CA 1.509 62.814 61.300 0.009 0.000 1.421 560 I CB -0.645 37.359 38.000 0.006 0.000 1.079 560 I HN 0.386 nan 8.210 nan 0.000 0.431 561 A N 0.258 123.080 122.820 0.004 0.000 1.940 561 A HA -0.216 4.104 4.320 0.001 0.000 0.219 561 A C 2.013 179.599 177.584 0.003 0.000 1.176 561 A CA 2.044 54.082 52.037 0.002 0.000 0.631 561 A CB -0.708 18.291 19.000 -0.001 0.000 0.814 561 A HN 0.549 nan 8.150 nan 0.000 0.446 562 N N -0.368 118.336 118.700 0.007 0.000 2.422 562 N HA 0.118 4.859 4.740 0.001 0.000 0.181 562 N C 0.191 175.710 175.510 0.015 0.000 1.080 562 N CA 0.266 53.322 53.050 0.011 0.000 0.893 562 N CB 0.035 38.532 38.487 0.016 0.000 0.973 562 N HN 0.488 nan 8.380 nan 0.000 0.456 563 I N 0.858 121.437 120.570 0.014 0.000 2.441 563 I HA -0.009 4.162 4.170 0.001 0.000 0.287 563 I C 1.445 177.568 176.117 0.010 0.000 1.049 563 I CA 0.007 61.316 61.300 0.016 0.000 1.381 563 I CB 1.138 39.149 38.000 0.018 0.000 1.409 563 I HN -0.050 nan 8.210 nan 0.000 0.523 564 D N 3.333 123.738 120.400 0.009 0.000 2.394 564 D HA 0.094 4.734 4.640 0.001 0.000 0.237 564 D C 0.110 176.412 176.300 0.004 0.000 1.028 564 D CA 1.219 55.221 54.000 0.002 0.000 0.937 564 D CB 0.834 41.632 40.800 -0.004 0.000 1.072 564 D HN 0.540 nan 8.370 nan 0.000 0.457 565 T N -0.331 114.227 114.554 0.008 0.000 2.840 565 T HA 0.447 4.797 4.350 0.001 0.000 0.317 565 T C -0.827 173.882 174.700 0.015 0.000 1.401 565 T CA -0.595 61.510 62.100 0.009 0.000 1.028 565 T CB 2.096 70.967 68.868 0.005 0.000 1.317 565 T HN -0.048 nan 8.240 nan 0.000 0.495 566 I N 2.486 123.065 120.570 0.016 0.000 2.362 566 I HA 0.443 4.613 4.170 0.001 0.000 0.289 566 I C -0.301 175.828 176.117 0.020 0.000 0.994 566 I CA -0.709 60.603 61.300 0.021 0.000 1.158 566 I CB 1.127 39.142 38.000 0.024 0.000 1.315 566 I HN 0.307 nan 8.210 nan 0.000 0.451 567 L N 3.878 125.114 121.223 0.021 0.000 2.544 567 L HA 0.515 4.856 4.340 0.001 0.000 0.256 567 L C 0.430 177.314 176.870 0.024 0.000 1.097 567 L CA -0.548 54.303 54.840 0.019 0.000 0.812 567 L CB 1.364 43.432 42.059 0.016 0.000 1.440 567 L HN 0.482 nan 8.230 nan 0.000 0.496 568 S N 1.050 116.764 115.700 0.023 0.000 2.293 568 S HA 0.386 4.856 4.470 0.001 0.000 0.154 568 S C -0.550 174.066 174.600 0.025 0.000 1.602 568 S CA -0.672 57.545 58.200 0.028 0.000 1.260 568 S CB -0.103 63.112 63.200 0.025 0.000 1.270 568 S HN 0.438 nan 8.310 nan 0.000 0.416 569 I N 1.801 122.387 120.570 0.027 0.000 2.764 569 I HA 0.769 4.939 4.170 0.001 0.000 0.294 569 I C 0.271 176.406 176.117 0.030 0.000 1.045 569 I CA -0.441 60.872 61.300 0.023 0.000 1.340 569 I CB 1.500 39.509 38.000 0.015 0.000 1.436 569 I HN 0.487 nan 8.210 nan 0.000 0.567 570 S N 2.727 118.442 115.700 0.026 0.000 2.759 570 S HA 0.421 4.892 4.470 0.001 0.000 0.310 570 S C 0.675 175.294 174.600 0.031 0.000 1.123 570 S CA -0.502 57.717 58.200 0.032 0.000 0.959 570 S CB 1.755 64.971 63.200 0.026 0.000 1.172 570 S HN 0.871 nan 8.310 nan 0.000 0.539 571 K N 0.381 120.803 120.400 0.037 0.000 2.057 571 K HA -0.052 4.269 4.320 0.001 0.000 0.206 571 K C 1.330 177.942 176.600 0.020 0.000 1.050 571 K CA 1.550 57.859 56.287 0.036 0.000 0.935 571 K CB -0.522 32.005 32.500 0.045 0.000 0.715 571 K HN 0.678 nan 8.250 nan 0.000 0.439 572 E N 1.339 121.549 120.200 0.017 0.000 2.274 572 E HA -0.147 4.204 4.350 0.001 0.000 0.194 572 E C 1.285 177.888 176.600 0.005 0.000 0.996 572 E CA 1.170 57.576 56.400 0.010 0.000 0.840 572 E CB -0.088 29.618 29.700 0.010 0.000 0.772 572 E HN 0.343 nan 8.360 nan 0.000 0.491 573 D N -0.169 120.235 120.400 0.007 0.000 2.348 573 D HA -0.039 4.602 4.640 0.001 0.000 0.216 573 D C -0.128 176.169 176.300 -0.005 0.000 0.970 573 D CA 0.461 54.462 54.000 0.002 0.000 0.889 573 D CB 0.302 41.105 40.800 0.006 0.000 0.912 573 D HN 0.004 nan 8.370 nan 0.000 0.524 574 I N 1.277 121.844 120.570 -0.006 0.000 2.392 574 I HA 0.262 4.432 4.170 0.001 0.000 0.295 574 I C -0.086 176.019 176.117 -0.019 0.000 0.985 574 I CA -0.520 60.769 61.300 -0.018 0.000 1.221 574 I CB 1.314 39.304 38.000 -0.018 0.000 1.366 574 I HN 0.035 nan 8.210 nan 0.000 0.467 575 Q N 5.585 125.368 119.800 -0.029 0.000 2.271 575 Q HA 0.550 4.891 4.340 0.001 0.000 0.268 575 Q C -1.231 174.746 176.000 -0.037 0.000 1.021 575 Q CA -0.942 54.845 55.803 -0.026 0.000 0.802 575 Q CB 2.263 30.988 28.738 -0.020 0.000 1.282 575 Q HN 0.479 nan 8.270 nan 0.000 0.431 576 R N 1.446 121.926 120.500 -0.034 0.000 2.340 576 R HA 0.449 4.789 4.340 0.001 0.000 0.300 576 R C -0.835 175.446 176.300 -0.032 0.000 1.069 576 R CA -0.427 55.649 56.100 -0.040 0.000 0.984 576 R CB 1.422 31.702 30.300 -0.034 0.000 1.003 576 R HN 0.489 nan 8.270 nan 0.000 0.459 577 V N 4.889 124.781 119.914 -0.037 0.000 2.340 577 V HA 0.107 4.227 4.120 0.001 0.000 0.277 577 V C 0.308 176.389 176.094 -0.023 0.000 1.017 577 V CA -0.349 61.935 62.300 -0.026 0.000 0.820 577 V CB 0.664 32.472 31.823 -0.024 0.000 1.028 577 V HN 0.979 nan 8.190 nan 0.000 0.436 578 Q N 2.456 122.246 119.800 -0.017 0.000 1.849 578 Q HA -0.365 3.975 4.340 0.001 0.000 0.327 578 Q C 1.150 177.140 176.000 -0.016 0.000 1.529 578 Q CA 2.433 58.228 55.803 -0.013 0.000 0.932 578 Q CB -0.807 27.927 28.738 -0.007 0.000 2.091 578 Q HN 0.987 nan 8.270 nan 0.000 0.685 579 D N 0.419 120.809 120.400 -0.016 0.000 2.277 579 D HA 0.120 4.760 4.640 0.001 0.000 0.209 579 D C 0.419 176.698 176.300 -0.036 0.000 0.970 579 D CA 0.669 54.658 54.000 -0.018 0.000 0.874 579 D CB 0.178 40.975 40.800 -0.006 0.000 0.982 579 D HN 0.236 nan 8.370 nan 0.000 0.504 580 R N -0.002 120.464 120.500 -0.057 0.000 2.923 580 R HA 0.557 4.897 4.340 0.001 0.000 0.252 580 R C -1.255 174.972 176.300 -0.121 0.000 1.130 580 R CA -0.926 55.106 56.100 -0.113 0.000 1.043 580 R CB 0.853 31.047 30.300 -0.176 0.000 1.205 580 R HN -0.087 nan 8.270 nan 0.000 0.495 581 D N 0.367 120.664 120.400 -0.171 0.000 2.253 581 D HA 0.447 5.087 4.640 0.001 0.000 0.249 581 D C -0.695 175.509 176.300 -0.161 0.000 1.049 581 D CA -0.370 53.546 54.000 -0.140 0.000 0.929 581 D CB 1.734 42.453 40.800 -0.136 0.000 1.176 581 D HN 0.341 nan 8.370 nan 0.000 0.437 582 V N -1.664 118.186 119.914 -0.106 0.000 3.147 582 V HA 0.729 4.849 4.120 0.001 0.000 0.306 582 V C -0.969 175.090 176.094 -0.059 0.000 1.209 582 V CA -1.103 61.143 62.300 -0.089 0.000 1.023 582 V CB 1.635 33.418 31.823 -0.066 0.000 1.059 582 V HN 0.611 nan 8.190 nan 0.000 0.435 583 I N 0.573 121.115 120.570 -0.047 0.000 2.608 583 I HA 0.887 5.057 4.170 0.001 0.000 0.295 583 I C -0.889 175.214 176.117 -0.024 0.000 1.049 583 I CA -1.139 60.143 61.300 -0.030 0.000 1.063 583 I CB 2.109 40.095 38.000 -0.023 0.000 1.248 583 I HN 0.635 nan 8.210 nan 0.000 0.424 584 V N 7.004 126.907 119.914 -0.018 0.000 2.398 584 V HA 0.559 4.680 4.120 0.001 0.000 0.286 584 V C -0.646 175.440 176.094 -0.012 0.000 1.026 584 V CA -0.401 61.889 62.300 -0.016 0.000 0.868 584 V CB 1.406 33.220 31.823 -0.014 0.000 0.982 584 V HN 0.575 nan 8.190 nan 0.000 0.443 585 I N 8.407 128.969 120.570 -0.013 0.000 2.448 585 I HA 0.637 4.807 4.170 0.001 0.000 0.281 585 I C 0.221 176.332 176.117 -0.011 0.000 1.027 585 I CA -0.592 60.702 61.300 -0.010 0.000 1.111 585 I CB 1.331 39.325 38.000 -0.009 0.000 1.236 585 I HN 0.722 nan 8.210 nan 0.000 0.452 586 R N 4.117 124.612 120.500 -0.008 0.000 3.531 586 R HA -0.194 4.147 4.340 0.001 0.000 0.280 586 R C 1.023 177.317 176.300 -0.010 0.000 1.130 586 R CA 0.786 56.881 56.100 -0.008 0.000 0.757 586 R CB -2.209 28.086 30.300 -0.008 0.000 1.218 586 R HN 1.188 nan 8.270 nan 0.000 0.454 587 G N -0.589 108.205 108.800 -0.010 0.000 2.179 587 G HA2 -0.373 3.588 3.960 0.001 0.000 0.260 587 G HA3 -0.373 3.588 3.960 0.001 0.000 0.260 587 G C -0.044 174.848 174.900 -0.013 0.000 0.977 587 G CA 0.548 45.641 45.100 -0.011 0.000 0.641 587 G HN 0.530 nan 8.290 nan 0.000 0.533 588 E N 0.491 120.681 120.200 -0.016 0.000 2.174 588 E HA 0.512 4.862 4.350 0.001 0.000 0.282 588 E C 0.114 176.700 176.600 -0.023 0.000 0.992 588 E CA -0.734 55.654 56.400 -0.021 0.000 0.803 588 E CB 1.270 30.955 29.700 -0.025 0.000 1.090 588 E HN 0.102 nan 8.360 nan 0.000 0.396 589 V N 6.911 126.810 119.914 -0.025 0.000 2.405 589 V HA 0.208 4.328 4.120 0.001 0.000 0.264 589 V C 0.159 176.235 176.094 -0.031 0.000 1.048 589 V CA -0.033 62.252 62.300 -0.026 0.000 0.966 589 V CB 0.232 32.042 31.823 -0.022 0.000 1.015 589 V HN 0.602 nan 8.190 nan 0.000 0.477 590 I N 8.204 128.757 120.570 -0.029 0.000 2.382 590 I HA 0.359 4.530 4.170 0.001 0.000 0.285 590 I C -2.264 173.840 176.117 -0.021 0.000 1.007 590 I CA -2.063 59.223 61.300 -0.022 0.000 1.142 590 I CB 2.484 40.474 38.000 -0.017 0.000 1.289 590 I HN 0.418 nan 8.210 nan 0.000 0.453 591 P HA 0.078 nan 4.420 nan 0.000 0.276 591 P C -0.302 176.875 177.300 -0.204 0.000 1.253 591 P CA -0.067 62.963 63.100 -0.117 0.000 0.766 591 P CB 1.100 32.764 31.700 -0.059 0.000 0.845 592 V N 3.102 122.840 119.914 -0.293 0.000 2.785 592 V HA 0.526 4.646 4.120 0.001 0.000 0.300 592 V C -0.958 174.856 176.094 -0.465 0.000 1.062 592 V CA -0.518 61.643 62.300 -0.231 0.000 1.029 592 V CB 0.409 32.152 31.823 -0.133 0.000 1.024 592 V HN 0.372 nan 8.190 nan 0.000 0.477 593 Y N 1.784 122.007 120.300 -0.128 0.000 2.396 593 Y HA 0.603 5.154 4.550 0.000 0.000 0.332 593 Y C 0.259 175.975 175.900 -0.308 0.000 1.034 593 Y CA -0.869 57.110 58.100 -0.202 0.000 1.057 593 Y CB 2.040 40.384 38.460 -0.193 0.000 1.220 593 Y HN 0.586 nan 8.280 nan 0.000 0.440 594 R N 3.033 123.333 120.500 -0.332 0.000 2.234 594 R HA 0.170 4.510 4.340 0.001 0.000 0.324 594 R C 0.825 176.727 176.300 -0.664 0.000 1.054 594 R CA -0.505 55.114 56.100 -0.803 0.000 0.912 594 R CB 1.111 30.601 30.300 -1.349 0.000 1.030 594 R HN 0.723 nan 8.270 nan 0.000 0.455 595 L N 3.990 124.934 121.223 -0.465 0.000 2.081 595 L HA -0.177 4.164 4.340 0.001 0.000 0.212 595 L C 1.668 178.445 176.870 -0.156 0.000 1.080 595 L CA 1.759 56.451 54.840 -0.248 0.000 0.754 595 L CB -0.328 41.644 42.059 -0.144 0.000 0.893 595 L HN 0.814 nan 8.230 nan 0.000 0.433 596 W N -0.978 120.291 121.300 -0.051 0.000 2.465 596 W HA -0.021 4.639 4.660 -0.000 0.000 0.268 596 W C 1.815 178.328 176.519 -0.009 0.000 1.242 596 W CA 0.792 58.121 57.345 -0.026 0.000 1.248 596 W CB -0.869 28.593 29.460 0.003 0.000 1.118 596 W HN 0.151 nan 8.180 nan 0.000 0.587 597 E N 0.838 120.912 120.200 -0.210 0.000 2.170 597 E HA -0.111 4.240 4.350 0.001 0.000 0.191 597 E C 2.198 178.755 176.600 -0.072 0.000 0.981 597 E CA 1.248 57.595 56.400 -0.088 0.000 0.830 597 E CB -0.079 29.511 29.700 -0.183 0.000 0.775 597 E HN 0.233 nan 8.360 nan 0.000 0.470 598 V N 1.365 121.198 119.914 -0.135 0.000 2.548 598 V HA -0.159 3.962 4.120 0.001 0.000 0.249 598 V C 1.878 177.891 176.094 -0.135 0.000 1.055 598 V CA 1.187 63.395 62.300 -0.153 0.000 1.065 598 V CB -0.294 31.391 31.823 -0.230 0.000 0.681 598 V HN 0.257 nan 8.190 nan 0.000 0.462 599 L N -0.376 120.796 121.223 -0.086 0.000 2.685 599 L HA 0.249 4.590 4.340 0.001 0.000 0.233 599 L C 1.026 177.925 176.870 0.048 0.000 1.173 599 L CA -0.029 54.792 54.840 -0.031 0.000 0.961 599 L CB -0.341 41.721 42.059 0.006 0.000 1.217 599 L HN 0.303 nan 8.230 nan 0.000 0.478 600 Q N -0.066 119.759 119.800 0.042 0.000 2.480 600 Q HA -0.198 4.143 4.340 0.001 0.000 0.265 600 Q C -0.070 175.992 176.000 0.104 0.000 1.072 600 Q CA 0.943 56.785 55.803 0.065 0.000 1.018 600 Q CB -1.541 27.228 28.738 0.051 0.000 1.433 600 Q HN 0.577 nan 8.270 nan 0.000 0.513 601 I N -0.993 119.666 120.570 0.148 0.000 3.640 601 I HA 0.440 4.611 4.170 0.001 0.000 0.288 601 I C 0.755 176.980 176.117 0.181 0.000 1.248 601 I CA -0.984 60.414 61.300 0.165 0.000 0.911 601 I CB 0.842 38.956 38.000 0.190 0.000 1.533 601 I HN -0.070 nan 8.210 nan 0.000 0.686 602 E N -0.299 119.973 120.200 0.119 0.000 2.235 602 E HA 0.257 4.608 4.350 0.001 0.000 0.265 602 E C -0.966 175.608 176.600 -0.043 0.000 0.940 602 E CA -0.620 55.832 56.400 0.087 0.000 0.819 602 E CB 1.017 30.750 29.700 0.055 0.000 1.206 602 E HN 0.423 nan 8.360 nan 0.000 0.409 603 H N 1.498 120.488 119.070 -0.132 0.000 2.732 603 H HA 0.291 4.847 4.556 0.001 0.000 0.351 603 H C -0.598 174.564 175.328 -0.275 0.000 1.090 603 H CA 0.482 56.343 56.048 -0.311 0.000 1.431 603 H CB 0.498 30.194 29.762 -0.110 0.000 1.447 603 H HN 0.190 nan 8.280 nan 0.000 0.582 604 K N 4.095 123.981 120.400 -0.856 0.000 2.895 604 K HA 0.088 4.409 4.320 0.001 0.000 0.191 604 K C -1.266 174.951 176.600 -0.639 0.000 1.117 604 K CA -0.462 55.508 56.287 -0.528 0.000 0.988 604 K CB 0.756 33.048 32.500 -0.347 0.000 1.181 604 K HN 0.861 nan 8.250 nan 0.000 0.598 605 E N 1.688 121.513 120.200 -0.625 0.000 6.822 605 E HA -0.204 4.146 4.350 0.001 0.000 0.220 605 E C -1.251 175.130 176.600 -0.366 0.000 1.203 605 E CA 0.531 56.765 56.400 -0.277 0.000 1.484 605 E CB -0.583 29.026 29.700 -0.151 0.000 0.945 605 E HN 0.537 nan 8.360 nan 0.000 0.289 606 E N 5.105 125.296 120.200 -0.015 0.000 2.104 606 E HA 0.230 4.581 4.350 0.001 0.000 0.278 606 E C -0.026 176.615 176.600 0.067 0.000 1.127 606 E CA -0.442 56.026 56.400 0.113 0.000 0.897 606 E CB 0.372 30.310 29.700 0.397 0.000 1.043 606 E HN 0.503 nan 8.360 nan 0.000 0.410 607 L N 5.168 126.405 121.223 0.024 0.000 2.477 607 L HA 0.004 4.345 4.340 0.001 0.000 0.272 607 L C 1.266 178.173 176.870 0.062 0.000 1.157 607 L CA -0.189 54.670 54.840 0.032 0.000 0.889 607 L CB 0.448 42.521 42.059 0.022 0.000 1.158 607 L HN 0.654 nan 8.230 nan 0.000 0.473 608 E N 1.322 121.553 120.200 0.050 0.000 2.147 608 E HA -0.224 4.126 4.350 0.001 0.000 0.199 608 E C 0.302 176.932 176.600 0.050 0.000 1.005 608 E CA 1.288 57.718 56.400 0.050 0.000 0.810 608 E CB 0.038 29.760 29.700 0.036 0.000 0.736 608 E HN 0.476 nan 8.360 nan 0.000 0.460 609 E N 0.159 120.386 120.200 0.046 0.000 2.073 609 E HA 0.262 4.612 4.350 0.001 0.000 0.269 609 E C -0.942 175.693 176.600 0.059 0.000 0.917 609 E CA -0.036 56.391 56.400 0.045 0.000 0.757 609 E CB 0.506 30.227 29.700 0.034 0.000 1.111 609 E HN -0.011 nan 8.360 nan 0.000 0.410 610 M N 2.258 121.901 119.600 0.071 0.000 2.573 610 M HA 0.399 4.880 4.480 0.001 0.000 0.309 610 M C -0.263 176.081 176.300 0.074 0.000 1.202 610 M CA -0.580 54.777 55.300 0.096 0.000 0.975 610 M CB 1.662 34.339 32.600 0.128 0.000 1.600 610 M HN 0.311 nan 8.290 nan 0.000 0.479 611 E N 0.982 121.232 120.200 0.084 0.000 2.145 611 E HA 0.561 4.912 4.350 0.001 0.000 0.270 611 E C -1.216 175.420 176.600 0.060 0.000 0.906 611 E CA -0.567 55.872 56.400 0.065 0.000 0.761 611 E CB 1.766 31.505 29.700 0.064 0.000 1.116 611 E HN 0.670 nan 8.360 nan 0.000 0.408 612 A N 3.269 126.115 122.820 0.043 0.000 2.293 612 A HA 0.350 4.670 4.320 0.001 0.000 0.312 612 A C -0.287 177.319 177.584 0.037 0.000 1.309 612 A CA -0.679 51.379 52.037 0.035 0.000 0.839 612 A CB 0.589 19.603 19.000 0.024 0.000 1.155 612 A HN 0.444 nan 8.150 nan 0.000 0.501 613 V N 4.967 124.905 119.914 0.041 0.000 2.403 613 V HA 0.031 4.152 4.120 0.001 0.000 0.265 613 V C 0.220 176.342 176.094 0.047 0.000 1.034 613 V CA -0.039 62.286 62.300 0.041 0.000 1.036 613 V CB -0.278 31.570 31.823 0.042 0.000 1.032 613 V HN 0.618 nan 8.190 nan 0.000 0.478 614 I N 7.016 127.610 120.570 0.041 0.000 2.421 614 I HA 0.165 4.336 4.170 0.001 0.000 0.291 614 I C 0.540 176.684 176.117 0.044 0.000 1.089 614 I CA 0.460 61.787 61.300 0.045 0.000 1.354 614 I CB 0.801 38.815 38.000 0.023 0.000 1.413 614 I HN 0.490 nan 8.210 nan 0.000 0.513 615 V N 5.863 125.820 119.914 0.072 0.000 3.513 615 V HA 0.701 4.821 4.120 0.001 0.000 0.297 615 V C 0.231 176.348 176.094 0.038 0.000 1.058 615 V CA -0.872 61.469 62.300 0.067 0.000 1.003 615 V CB 2.032 33.916 31.823 0.101 0.000 1.236 615 V HN 0.770 nan 8.190 nan 0.000 0.436 616 R N 0.343 120.862 120.500 0.032 0.000 2.512 616 R HA 0.581 4.922 4.340 0.001 0.000 0.291 616 R C -2.116 174.186 176.300 0.003 0.000 1.097 616 R CA -0.380 55.710 56.100 -0.016 0.000 0.940 616 R CB 1.701 31.987 30.300 -0.023 0.000 1.198 616 R HN 0.721 nan 8.270 nan 0.000 0.429 617 V N 4.207 124.109 119.914 -0.020 0.000 2.398 617 V HA 0.321 4.442 4.120 0.001 0.000 0.286 617 V C 1.655 177.735 176.094 -0.023 0.000 1.026 617 V CA 0.605 62.918 62.300 0.022 0.000 0.868 617 V CB 1.472 33.363 31.823 0.112 0.000 0.982 617 V HN 1.003 nan 8.190 nan 0.000 0.443 618 G N 5.137 113.931 108.800 -0.011 0.000 3.234 618 G HA2 -0.407 3.553 3.960 0.001 0.000 0.328 618 G HA3 -0.407 3.553 3.960 0.001 0.000 0.328 618 G C 0.925 175.807 174.900 -0.029 0.000 1.548 618 G CA 1.792 46.882 45.100 -0.016 0.000 1.655 618 G HN 0.698 nan 8.290 nan 0.000 1.022 619 N N -0.028 118.650 118.700 -0.038 0.000 2.257 619 N HA 0.108 4.849 4.740 0.001 0.000 0.200 619 N C 0.499 175.959 175.510 -0.084 0.000 1.163 619 N CA 0.178 53.200 53.050 -0.047 0.000 0.891 619 N CB 0.746 39.216 38.487 -0.028 0.000 1.067 619 N HN 0.334 nan 8.380 nan 0.000 0.497 620 R N 1.652 122.075 120.500 -0.127 0.000 2.562 620 R HA 0.340 4.680 4.340 0.001 0.000 0.298 620 R C 0.194 176.226 176.300 -0.446 0.000 0.961 620 R CA -0.398 55.559 56.100 -0.237 0.000 0.881 620 R CB 2.361 32.540 30.300 -0.202 0.000 1.159 620 R HN 0.112 nan 8.270 nan 0.000 0.450 621 K N 1.661 121.758 120.400 -0.505 0.000 2.340 621 K HA 0.502 4.822 4.320 0.001 0.000 0.244 621 K C -1.099 175.090 176.600 -0.684 0.000 0.973 621 K CA -0.500 55.462 56.287 -0.542 0.000 0.828 621 K CB 1.622 33.991 32.500 -0.218 0.000 1.226 621 K HN 0.385 nan 8.250 nan 0.000 0.437 622 Y N -0.596 119.733 120.300 0.048 0.000 2.914 622 Y HA 0.667 5.218 4.550 0.001 0.000 0.315 622 Y C 0.193 176.139 175.900 0.076 0.000 1.345 622 Y CA -1.076 57.085 58.100 0.103 0.000 1.121 622 Y CB 1.809 40.382 38.460 0.189 0.000 1.363 622 Y HN 0.818 nan 8.280 nan 0.000 0.566 623 G N 0.370 109.360 108.800 0.317 0.000 2.741 623 G HA2 0.602 4.562 3.960 0.001 0.000 0.293 623 G HA3 0.602 4.562 3.960 0.001 0.000 0.293 623 G C -1.843 173.153 174.900 0.161 0.000 1.457 623 G CA -0.607 44.591 45.100 0.164 0.000 1.098 623 G HN 0.463 nan 8.290 nan 0.000 0.536 624 I N 2.782 123.405 120.570 0.089 0.000 2.337 624 I HA 0.189 4.359 4.170 0.001 0.000 0.285 624 I C 0.032 176.148 176.117 -0.001 0.000 1.041 624 I CA -0.870 60.450 61.300 0.034 0.000 1.199 624 I CB 1.699 39.702 38.000 0.004 0.000 1.370 624 I HN 0.057 nan 8.210 nan 0.000 0.470 625 V N 7.541 127.421 119.914 -0.057 0.000 2.439 625 V HA 0.193 4.313 4.120 0.001 0.000 0.271 625 V C 0.434 176.509 176.094 -0.032 0.000 1.040 625 V CA -0.338 61.926 62.300 -0.060 0.000 1.002 625 V CB 0.853 32.591 31.823 -0.141 0.000 1.000 625 V HN 0.564 nan 8.190 nan 0.000 0.477 626 V N 1.361 121.342 119.914 0.112 0.000 3.113 626 V HA 0.646 4.766 4.120 0.001 0.000 0.316 626 V C 0.558 176.824 176.094 0.287 0.000 1.125 626 V CA -0.648 61.785 62.300 0.222 0.000 1.026 626 V CB 2.079 33.988 31.823 0.142 0.000 1.080 626 V HN 0.516 nan 8.190 nan 0.000 0.444 627 D N 0.469 121.033 120.400 0.273 0.000 2.091 627 D HA 0.080 4.720 4.640 0.001 0.000 0.199 627 D C 0.209 176.566 176.300 0.095 0.000 0.980 627 D CA 1.805 55.892 54.000 0.144 0.000 0.831 627 D CB 0.203 41.036 40.800 0.055 0.000 0.987 627 D HN 0.804 nan 8.370 nan 0.000 0.460 628 D N -0.855 119.602 120.400 0.095 0.000 2.559 628 D HA 0.337 4.977 4.640 0.001 0.000 0.250 628 D C -0.942 175.402 176.300 0.073 0.000 1.135 628 D CA -0.548 53.494 54.000 0.069 0.000 0.955 628 D CB 2.211 43.040 40.800 0.048 0.000 1.442 628 D HN -0.203 nan 8.370 nan 0.000 0.471 629 L N 1.896 123.152 121.223 0.055 0.000 2.384 629 L HA 0.193 4.534 4.340 0.001 0.000 0.261 629 L C 1.022 177.915 176.870 0.038 0.000 1.024 629 L CA -0.278 54.592 54.840 0.050 0.000 0.899 629 L CB 1.099 43.184 42.059 0.043 0.000 1.243 629 L HN 0.303 nan 8.230 nan 0.000 0.449 630 L N 2.174 123.421 121.223 0.039 0.000 2.083 630 L HA 0.225 4.565 4.340 0.001 0.000 0.209 630 L C 1.302 178.184 176.870 0.020 0.000 1.083 630 L CA 1.615 56.470 54.840 0.026 0.000 0.752 630 L CB -0.655 41.417 42.059 0.023 0.000 0.899 630 L HN 0.803 nan 8.230 nan 0.000 0.433 631 G N -2.411 106.402 108.800 0.022 0.000 2.325 631 G HA2 -0.020 3.941 3.960 0.001 0.000 0.285 631 G HA3 -0.020 3.941 3.960 0.001 0.000 0.285 631 G C -1.136 173.773 174.900 0.015 0.000 1.303 631 G CA -0.801 44.309 45.100 0.016 0.000 0.970 631 G HN -0.027 nan 8.290 nan 0.000 0.490 632 Q N -0.397 119.409 119.800 0.010 0.000 2.221 632 Q HA 0.609 4.949 4.340 0.001 0.000 0.242 632 Q C -1.252 174.750 176.000 0.003 0.000 0.940 632 Q CA -0.453 55.355 55.803 0.008 0.000 0.896 632 Q CB 1.750 30.492 28.738 0.006 0.000 1.226 632 Q HN 0.533 nan 8.270 nan 0.000 0.463 633 D N -0.007 120.393 120.400 0.000 0.000 2.787 633 D HA 0.127 4.768 4.640 0.001 0.000 0.215 633 D C -1.780 174.515 176.300 -0.008 0.000 1.246 633 D CA -0.462 53.535 54.000 -0.005 0.000 0.798 633 D CB 1.437 42.232 40.800 -0.009 0.000 1.649 633 D HN 0.243 nan 8.370 nan 0.000 0.507 634 D N 2.441 122.835 120.400 -0.010 0.000 2.312 634 D HA 0.369 5.010 4.640 0.001 0.000 0.252 634 D C 0.126 176.416 176.300 -0.017 0.000 1.150 634 D CA 0.035 54.028 54.000 -0.012 0.000 0.870 634 D CB 0.947 41.740 40.800 -0.010 0.000 1.153 634 D HN 0.408 nan 8.370 nan 0.000 0.457 635 I N -1.529 119.029 120.570 -0.020 0.000 2.689 635 I HA 0.501 4.672 4.170 0.001 0.000 0.299 635 I C -0.730 175.370 176.117 -0.029 0.000 1.059 635 I CA -1.153 60.130 61.300 -0.027 0.000 1.055 635 I CB 2.069 40.049 38.000 -0.034 0.000 1.243 635 I HN -0.135 nan 8.210 nan 0.000 0.425 636 V N 5.885 125.780 119.914 -0.031 0.000 2.364 636 V HA 0.349 4.469 4.120 0.001 0.000 0.272 636 V C 0.380 176.452 176.094 -0.036 0.000 1.036 636 V CA -0.318 61.965 62.300 -0.030 0.000 0.880 636 V CB 0.903 32.710 31.823 -0.026 0.000 0.991 636 V HN 0.486 nan 8.190 nan 0.000 0.460 637 I N 5.505 126.054 120.570 -0.034 0.000 2.396 637 I HA 0.245 4.415 4.170 0.001 0.000 0.289 637 I C 0.658 176.762 176.117 -0.021 0.000 1.056 637 I CA -0.295 60.979 61.300 -0.043 0.000 1.365 637 I CB 0.447 38.420 38.000 -0.045 0.000 1.407 637 I HN 0.545 nan 8.210 nan 0.000 0.509 638 K N 3.942 124.331 120.400 -0.018 0.000 2.258 638 K HA 0.180 4.501 4.320 0.001 0.000 0.264 638 K C 0.436 177.066 176.600 0.050 0.000 1.007 638 K CA -0.304 55.993 56.287 0.017 0.000 0.941 638 K CB 0.511 33.029 32.500 0.030 0.000 0.966 638 K HN 0.481 nan 8.250 nan 0.000 0.480 639 S N 2.301 118.038 115.700 0.061 0.000 3.864 639 S HA 0.061 4.531 4.470 0.001 0.000 0.202 639 S C -0.135 174.534 174.600 0.115 0.000 1.402 639 S CA -0.114 58.139 58.200 0.090 0.000 1.072 639 S CB -0.369 62.877 63.200 0.077 0.000 1.383 639 S HN 0.279 nan 8.310 nan 0.000 0.458 640 L N 1.792 123.114 121.223 0.165 0.000 3.084 640 L HA 0.351 4.692 4.340 0.001 0.000 0.238 640 L C 1.671 178.699 176.870 0.262 0.000 1.327 640 L CA -0.089 54.885 54.840 0.223 0.000 1.094 640 L CB -0.421 41.867 42.059 0.382 0.000 1.477 640 L HN 0.465 nan 8.230 nan 0.000 0.514 641 G N -0.189 108.711 108.800 0.167 0.000 2.433 641 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 641 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 641 G C 1.716 176.679 174.900 0.104 0.000 1.186 641 G CA 0.418 45.601 45.100 0.137 0.000 0.779 641 G HN 0.307 nan 8.290 nan 0.000 0.543 642 K N -0.126 120.314 120.400 0.067 0.000 2.113 642 K HA -0.052 4.269 4.320 0.001 0.000 0.208 642 K C 2.605 179.199 176.600 -0.009 0.000 1.047 642 K CA 1.050 57.353 56.287 0.028 0.000 0.928 642 K CB -0.404 32.109 32.500 0.021 0.000 0.716 642 K HN 0.255 nan 8.250 nan 0.000 0.446 643 V N -0.319 119.567 119.914 -0.048 0.000 2.283 643 V HA -0.173 3.947 4.120 0.001 0.000 0.243 643 V C 1.722 177.641 176.094 -0.293 0.000 1.039 643 V CA 1.682 63.848 62.300 -0.222 0.000 1.016 643 V CB -0.475 31.108 31.823 -0.400 0.000 0.650 643 V HN 0.157 nan 8.190 nan 0.000 0.449 644 F N 1.121 121.094 119.950 0.039 0.000 2.710 644 F HA -0.005 4.523 4.527 0.001 0.000 0.298 644 F C 2.591 178.413 175.800 0.037 0.000 1.137 644 F CA 0.829 58.863 58.000 0.058 0.000 1.444 644 F CB -0.686 38.358 39.000 0.073 0.000 1.111 644 F HN 0.206 nan 8.300 nan 0.000 0.580 645 S N -0.450 115.336 115.700 0.144 0.000 2.442 645 S HA -0.153 4.317 4.470 0.001 0.000 0.236 645 S C 1.641 176.266 174.600 0.043 0.000 1.007 645 S CA 1.138 59.383 58.200 0.076 0.000 0.965 645 S CB -0.272 62.950 63.200 0.038 0.000 0.773 645 S HN 0.345 nan 8.310 nan 0.000 0.504 646 E N 0.968 121.188 120.200 0.034 0.000 2.318 646 E HA 0.187 4.537 4.350 0.001 0.000 0.193 646 E C 0.183 176.796 176.600 0.021 0.000 0.998 646 E CA 0.152 56.560 56.400 0.013 0.000 0.859 646 E CB 0.092 29.788 29.700 -0.006 0.000 0.812 646 E HN 0.421 nan 8.360 nan 0.000 0.492 647 V N 2.271 122.222 119.914 0.061 0.000 2.498 647 V HA 0.105 4.226 4.120 0.001 0.000 0.279 647 V C 1.302 177.416 176.094 0.033 0.000 1.048 647 V CA -0.118 62.224 62.300 0.072 0.000 0.967 647 V CB 1.627 33.567 31.823 0.195 0.000 0.988 647 V HN -0.011 nan 8.190 nan 0.000 0.473 648 K N 2.202 122.578 120.400 -0.040 0.000 2.137 648 K HA -0.044 4.277 4.320 0.001 0.000 0.202 648 K C 1.659 178.160 176.600 -0.165 0.000 1.052 648 K CA 0.821 57.053 56.287 -0.091 0.000 0.961 648 K CB 0.212 32.647 32.500 -0.109 0.000 0.741 648 K HN 0.656 nan 8.250 nan 0.000 0.452 649 E N 0.030 120.071 120.200 -0.265 0.000 2.072 649 E HA -0.049 4.302 4.350 0.001 0.000 0.191 649 E C -0.074 176.145 176.600 -0.636 0.000 0.985 649 E CA 1.068 57.139 56.400 -0.547 0.000 0.801 649 E CB 0.035 29.248 29.700 -0.811 0.000 0.750 649 E HN 0.056 nan 8.360 nan 0.000 0.452 650 F N -0.950 119.037 119.950 0.061 0.000 2.538 650 F HA 0.304 4.832 4.527 0.000 0.000 0.325 650 F C 1.052 176.866 175.800 0.022 0.000 1.066 650 F CA -0.981 57.047 58.000 0.047 0.000 0.946 650 F CB 1.812 40.884 39.000 0.119 0.000 1.199 650 F HN -0.214 nan 8.300 nan 0.000 0.473 651 S N -0.839 114.926 115.700 0.108 0.000 2.539 651 S HA 0.672 5.143 4.470 0.001 0.000 0.221 651 S C 0.453 174.933 174.600 -0.200 0.000 0.987 651 S CA 0.114 58.315 58.200 0.002 0.000 0.929 651 S CB 0.020 63.209 63.200 -0.018 0.000 0.832 651 S HN 1.269 nan 8.310 nan 0.000 0.492 652 G N 0.216 108.605 108.800 -0.686 0.000 2.359 652 G HA2 0.484 4.444 3.960 0.001 0.000 0.293 652 G HA3 0.484 4.444 3.960 0.001 0.000 0.293 652 G C -1.631 172.501 174.900 -1.279 0.000 1.300 652 G CA -0.431 43.851 45.100 -1.362 0.000 0.888 652 G HN 0.852 nan 8.290 nan 0.000 0.541 653 A N -0.971 121.354 122.820 -0.826 0.000 2.350 653 A HA 1.081 5.402 4.320 0.001 0.000 0.324 653 A C 0.262 177.724 177.584 -0.204 0.000 1.118 653 A CA 0.539 52.347 52.037 -0.381 0.000 0.783 653 A CB 1.401 20.347 19.000 -0.090 0.000 1.236 653 A HN 2.489 nan 8.150 nan 0.000 0.457 654 A N 1.366 124.092 122.820 -0.157 0.000 2.430 654 A HA 0.819 5.140 4.320 0.001 0.000 0.300 654 A C -0.822 176.715 177.584 -0.078 0.000 1.124 654 A CA -0.546 51.429 52.037 -0.102 0.000 0.766 654 A CB 0.907 19.852 19.000 -0.093 0.000 1.328 654 A HN 0.743 nan 8.150 nan 0.000 0.424 655 I N 2.024 122.560 120.570 -0.057 0.000 2.355 655 I HA 0.273 4.444 4.170 0.001 0.000 0.288 655 I C -0.362 175.730 176.117 -0.042 0.000 0.999 655 I CA -0.211 61.061 61.300 -0.047 0.000 1.163 655 I CB 1.128 39.106 38.000 -0.036 0.000 1.316 655 I HN 0.513 nan 8.210 nan 0.000 0.454 656 L N 4.280 125.477 121.223 -0.044 0.000 2.479 656 L HA 0.412 4.752 4.340 0.001 0.000 0.249 656 L C 1.784 178.636 176.870 -0.029 0.000 1.178 656 L CA -0.263 54.555 54.840 -0.036 0.000 0.811 656 L CB 0.448 42.483 42.059 -0.040 0.000 1.187 656 L HN 0.703 nan 8.230 nan 0.000 0.480 657 G N -0.664 108.122 108.800 -0.023 0.000 2.408 657 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 657 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 657 G C 1.067 175.955 174.900 -0.019 0.000 1.150 657 G CA 0.970 46.059 45.100 -0.019 0.000 0.776 657 G HN 0.900 nan 8.290 nan 0.000 0.542 658 D N -0.064 120.324 120.400 -0.021 0.000 2.154 658 D HA -0.011 4.629 4.640 0.001 0.000 0.190 658 D C 2.046 178.332 176.300 -0.023 0.000 1.003 658 D CA 2.967 56.954 54.000 -0.022 0.000 0.849 658 D CB -0.268 40.516 40.800 -0.027 0.000 0.942 658 D HN 0.478 nan 8.370 nan 0.000 0.446 659 G N -1.650 107.134 108.800 -0.027 0.000 2.273 659 G HA2 -0.155 3.805 3.960 0.001 0.000 0.162 659 G HA3 -0.155 3.805 3.960 0.001 0.000 0.162 659 G C 0.196 175.077 174.900 -0.032 0.000 1.006 659 G CA 0.334 45.418 45.100 -0.027 0.000 0.704 659 G HN 0.658 nan 8.290 nan 0.000 0.487 660 S N 0.626 116.303 115.700 -0.038 0.000 2.652 660 S HA 0.805 5.275 4.470 0.001 0.000 0.270 660 S C 0.194 174.758 174.600 -0.060 0.000 1.243 660 S CA -0.783 57.388 58.200 -0.049 0.000 0.999 660 S CB 1.771 64.938 63.200 -0.054 0.000 0.973 660 S HN 0.363 nan 8.310 nan 0.000 0.544 661 I N 1.312 121.839 120.570 -0.071 0.000 2.359 661 I HA 0.607 4.777 4.170 0.001 0.000 0.294 661 I C 0.215 176.252 176.117 -0.133 0.000 0.987 661 I CA -0.667 60.581 61.300 -0.087 0.000 1.225 661 I CB 0.656 38.614 38.000 -0.070 0.000 1.366 661 I HN 0.922 nan 8.210 nan 0.000 0.466 662 A N 7.239 129.966 122.820 -0.154 0.000 2.374 662 A HA 0.708 5.029 4.320 0.001 0.000 0.305 662 A C -0.530 176.909 177.584 -0.243 0.000 1.053 662 A CA -0.603 51.303 52.037 -0.218 0.000 0.726 662 A CB 1.223 20.125 19.000 -0.163 0.000 1.229 662 A HN 0.671 nan 8.150 nan 0.000 0.431 663 L N 1.998 123.011 121.223 -0.349 0.000 2.452 663 L HA 0.271 4.612 4.340 0.001 0.000 0.267 663 L C -0.282 176.489 176.870 -0.166 0.000 1.188 663 L CA 0.077 54.665 54.840 -0.420 0.000 0.821 663 L CB 0.617 42.142 42.059 -0.891 0.000 1.102 663 L HN 0.556 nan 8.230 nan 0.000 0.470 664 I N 3.674 124.154 120.570 -0.150 0.000 2.307 664 I HA 0.167 4.337 4.170 0.001 0.000 0.289 664 I C 0.052 176.296 176.117 0.211 0.000 1.021 664 I CA -0.702 60.602 61.300 0.007 0.000 1.224 664 I CB 1.093 39.038 38.000 -0.091 0.000 1.376 664 I HN 0.304 nan 8.210 nan 0.000 0.470 665 I N 5.377 126.099 120.570 0.253 0.000 2.662 665 I HA -0.087 4.083 4.170 0.001 0.000 0.285 665 I C 0.618 176.776 176.117 0.069 0.000 1.161 665 I CA 0.404 61.830 61.300 0.209 0.000 1.415 665 I CB -0.512 37.548 38.000 0.099 0.000 1.385 665 I HN 0.582 nan 8.210 nan 0.000 0.552 666 N N 6.873 125.579 118.700 0.010 0.000 2.602 666 N HA 0.141 4.882 4.740 0.001 0.000 0.238 666 N C 0.893 176.345 175.510 -0.096 0.000 1.084 666 N CA -0.239 52.788 53.050 -0.038 0.000 0.952 666 N CB 0.773 39.236 38.487 -0.041 0.000 1.244 666 N HN 0.358 nan 8.380 nan 0.000 0.512 667 V N 2.175 122.047 119.914 -0.071 0.000 2.324 667 V HA -0.311 3.810 4.120 0.001 0.000 0.250 667 V C 2.334 178.354 176.094 -0.125 0.000 1.060 667 V CA 2.336 64.582 62.300 -0.089 0.000 1.042 667 V CB -1.097 30.717 31.823 -0.016 0.000 0.650 667 V HN 0.812 nan 8.190 nan 0.000 0.450 668 S N 1.200 116.851 115.700 -0.082 0.000 2.399 668 S HA -0.093 4.377 4.470 0.001 0.000 0.231 668 S C 1.861 176.374 174.600 -0.145 0.000 1.022 668 S CA 1.350 59.500 58.200 -0.082 0.000 0.983 668 S CB -0.783 62.384 63.200 -0.055 0.000 0.803 668 S HN 0.617 nan 8.310 nan 0.000 0.480 669 G N 0.501 109.204 108.800 -0.162 0.000 3.088 669 G HA2 0.410 4.371 3.960 0.001 0.000 0.212 669 G HA3 0.410 4.371 3.960 0.001 0.000 0.212 669 G C 0.357 175.094 174.900 -0.271 0.000 1.173 669 G CA -0.226 44.763 45.100 -0.185 0.000 0.779 669 G HN 0.582 nan 8.290 nan 0.000 0.540 670 I N 1.636 121.987 120.570 -0.366 0.000 2.668 670 I HA 0.280 4.451 4.170 0.001 0.000 0.276 670 I C -0.340 175.285 176.117 -0.820 0.000 1.139 670 I CA -0.698 60.272 61.300 -0.550 0.000 1.133 670 I CB 1.312 38.982 38.000 -0.550 0.000 1.327 670 I HN -0.064 nan 8.210 nan 0.000 0.520 671 V N 0.000 119.508 119.914 -0.677 0.000 2.409 671 V HA 0.000 4.120 4.120 0.001 0.000 0.244 671 V CA 0.000 61.863 62.300 -0.728 0.000 1.235 671 V CB 0.000 31.590 31.823 -0.388 0.000 1.184 671 V HN 0.000 nan 8.190 nan 0.000 0.556