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 1fll_1_A DATA FIRST_RESID 300 DATA SEQUENCE LESVDKSAGQ VARNTGLLES QLSRHDQMLS VHDIRLADMD LRFQVLETAS DATA SEQUENCE YNGVLIWKIR DYKRRKQEAV MGKTLSLYSQ PFYTGYFGYK MCARVYLNGD DATA SEQUENCE GMGKGTHLSL FFVIMRGEYD ALLPWPFKQK VTLMLMDQGS SRRHLGDAFK DATA SEQUENCE PDPNSSSFKK PTGEMNIASG CPVFVAQTVL ENGTYIKDDT IFIKVIVDTS DATA SEQUENCE DLPDP 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 300 L HA 0.000 nan 4.340 nan 0.000 0.249 300 L C 0.000 176.870 176.870 0.001 0.000 1.165 300 L CA 0.000 54.840 54.840 0.001 0.000 0.813 300 L CB 0.000 42.059 42.059 0.001 0.000 0.961 301 E N 0.037 120.238 120.200 0.001 0.000 1.947 301 E HA 0.006 4.353 4.350 -0.004 0.000 0.185 301 E C 0.800 177.400 176.600 0.001 0.000 0.897 301 E CA 1.084 57.484 56.400 0.001 0.000 1.263 301 E CB 0.058 29.759 29.700 0.001 0.000 3.058 301 E HN 0.429 nan 8.360 nan 0.000 0.782 302 S N -1.121 114.580 115.700 0.001 0.000 2.506 302 S HA 0.127 4.594 4.470 -0.004 0.000 0.230 302 S C 1.503 176.104 174.600 0.001 0.000 1.066 302 S CA 0.816 59.017 58.200 0.001 0.000 0.940 302 S CB 0.264 63.464 63.200 0.000 0.000 0.818 302 S HN 0.022 nan 8.310 nan 0.000 0.518 303 V N 3.561 123.475 119.914 0.001 0.000 3.578 303 V HA 0.083 4.200 4.120 -0.004 0.000 0.290 303 V C 2.059 178.153 176.094 0.001 0.000 1.376 303 V CA 0.830 63.130 62.300 0.001 0.000 1.083 303 V CB 0.159 31.982 31.823 0.001 0.000 0.911 303 V HN 0.638 nan 8.190 nan 0.000 0.433 304 D N 1.120 121.521 120.400 0.001 0.000 2.264 304 D HA -0.216 4.421 4.640 -0.004 0.000 0.208 304 D C 1.631 177.931 176.300 0.001 0.000 0.966 304 D CA 1.060 55.061 54.000 0.001 0.000 0.864 304 D CB 0.028 40.828 40.800 0.001 0.000 0.933 304 D HN 0.365 nan 8.370 nan 0.000 0.499 305 K N 0.303 120.704 120.400 0.001 0.000 2.432 305 K HA -0.009 4.308 4.320 -0.004 0.000 0.196 305 K C 2.170 178.770 176.600 0.001 0.000 1.038 305 K CA 0.550 56.837 56.287 0.001 0.000 0.986 305 K CB 0.114 32.614 32.500 0.001 0.000 0.782 305 K HN 0.075 nan 8.250 nan 0.000 0.485 306 S N 1.164 116.865 115.700 0.001 0.000 2.357 306 S HA -0.093 4.374 4.470 -0.004 0.000 0.221 306 S C 2.149 176.749 174.600 0.001 0.000 1.031 306 S CA 1.091 59.291 58.200 0.001 0.000 0.982 306 S CB -0.064 63.136 63.200 0.001 0.000 0.853 306 S HN 0.314 nan 8.310 nan 0.000 0.458 307 A N 0.599 123.420 122.820 0.001 0.000 2.015 307 A HA 0.233 4.551 4.320 -0.004 0.000 0.219 307 A C 2.248 179.833 177.584 0.001 0.000 1.163 307 A CA 1.458 53.496 52.037 0.001 0.000 0.646 307 A CB -1.394 17.607 19.000 0.001 0.000 0.806 307 A HN 0.666 nan 8.150 nan 0.000 0.448 308 G N -1.128 107.672 108.800 0.001 0.000 2.650 308 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.214 308 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.214 308 G C 1.421 176.322 174.900 0.002 0.000 1.136 308 G CA 0.617 45.718 45.100 0.001 0.000 0.789 308 G HN 0.635 nan 8.290 nan 0.000 0.536 309 Q N -0.035 119.766 119.800 0.002 0.000 2.224 309 Q HA -0.055 4.283 4.340 -0.004 0.000 0.203 309 Q C 2.765 178.766 176.000 0.002 0.000 0.970 309 Q CA 1.341 57.145 55.803 0.002 0.000 0.865 309 Q CB -0.144 28.595 28.738 0.001 0.000 0.922 309 Q HN 0.528 nan 8.270 nan 0.000 0.445 310 V N -2.330 117.586 119.914 0.002 0.000 2.970 310 V HA 0.031 4.149 4.120 -0.004 0.000 0.260 310 V C 1.735 177.830 176.094 0.003 0.000 1.100 310 V CA 1.521 63.822 62.300 0.002 0.000 1.122 310 V CB -0.382 31.442 31.823 0.002 0.000 0.721 310 V HN 0.236 nan 8.190 nan 0.000 0.483 311 A N -0.036 122.786 122.820 0.002 0.000 2.030 311 A HA 0.197 4.515 4.320 -0.004 0.000 0.215 311 A C 2.168 179.753 177.584 0.003 0.000 1.164 311 A CA 0.358 52.397 52.037 0.002 0.000 0.697 311 A CB -0.422 18.579 19.000 0.002 0.000 0.827 311 A HN 0.349 nan 8.150 nan 0.000 0.457 312 R N 0.847 121.348 120.500 0.002 0.000 2.340 312 R HA 0.095 4.432 4.340 -0.004 0.000 0.215 312 R C 0.238 176.540 176.300 0.003 0.000 1.017 312 R CA 0.421 56.522 56.100 0.002 0.000 1.111 312 R CB -0.877 29.424 30.300 0.002 0.000 1.049 312 R HN 0.745 nan 8.270 nan 0.000 0.490 313 N N -1.911 116.791 118.700 0.003 0.000 2.510 313 N HA -0.018 4.719 4.740 -0.004 0.000 0.186 313 N C 1.016 176.529 175.510 0.005 0.000 1.051 313 N CA 0.416 53.469 53.050 0.004 0.000 0.877 313 N CB 0.267 38.756 38.487 0.004 0.000 1.183 313 N HN -0.006 nan 8.380 nan 0.000 0.443 314 T N 0.744 115.300 114.554 0.005 0.000 2.592 314 T HA -0.201 4.147 4.350 -0.004 0.000 0.267 314 T C 2.021 176.725 174.700 0.006 0.000 1.060 314 T CA 1.744 63.848 62.100 0.005 0.000 1.167 314 T CB -0.960 67.911 68.868 0.005 0.000 0.863 314 T HN 0.420 nan 8.240 nan 0.000 0.431 315 G N 1.187 109.990 108.800 0.005 0.000 2.537 315 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.220 315 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.220 315 G C 1.326 176.230 174.900 0.006 0.000 1.111 315 G CA 0.372 45.475 45.100 0.005 0.000 0.748 315 G HN 0.321 nan 8.290 nan 0.000 0.564 316 L N 0.058 121.285 121.223 0.007 0.000 2.084 316 L HA 0.095 4.432 4.340 -0.004 0.000 0.202 316 L C 2.890 179.768 176.870 0.014 0.000 1.074 316 L CA 0.754 55.599 54.840 0.008 0.000 0.757 316 L CB -1.209 40.855 42.059 0.008 0.000 0.918 316 L HN 0.118 nan 8.230 nan 0.000 0.444 317 L N 0.111 121.343 121.223 0.015 0.000 1.970 317 L HA -0.193 4.144 4.340 -0.004 0.000 0.212 317 L C 2.402 179.287 176.870 0.025 0.000 1.071 317 L CA 1.483 56.336 54.840 0.021 0.000 0.751 317 L CB -1.557 40.512 42.059 0.016 0.000 0.889 317 L HN 0.327 nan 8.230 nan 0.000 0.432 318 E N 0.813 121.024 120.200 0.018 0.000 2.059 318 E HA -0.332 4.016 4.350 -0.004 0.000 0.237 318 E C 2.043 178.654 176.600 0.018 0.000 1.023 318 E CA 2.389 58.800 56.400 0.017 0.000 0.918 318 E CB -0.435 29.271 29.700 0.010 0.000 0.824 318 E HN 0.573 nan 8.360 nan 0.000 0.534 319 S N 0.723 116.428 115.700 0.009 0.000 2.443 319 S HA -0.316 4.152 4.470 -0.004 0.000 0.246 319 S C 1.781 176.378 174.600 -0.005 0.000 1.058 319 S CA 1.567 59.767 58.200 -0.001 0.000 1.028 319 S CB -0.357 62.841 63.200 -0.004 0.000 0.821 319 S HN 0.186 nan 8.310 nan 0.000 0.484 320 Q N 1.210 121.019 119.800 0.016 0.000 2.008 320 Q HA 0.261 4.599 4.340 -0.004 0.000 0.196 320 Q C 2.437 178.470 176.000 0.054 0.000 0.973 320 Q CA 1.064 56.881 55.803 0.025 0.000 0.826 320 Q CB -0.924 27.857 28.738 0.072 0.000 0.894 320 Q HN 0.560 nan 8.270 nan 0.000 0.439 321 L N 1.056 122.355 121.223 0.127 0.000 2.123 321 L HA -0.312 4.026 4.340 -0.004 0.000 0.217 321 L C 2.588 179.519 176.870 0.102 0.000 1.081 321 L CA 1.602 56.555 54.840 0.189 0.000 0.772 321 L CB -0.550 41.564 42.059 0.093 0.000 0.890 321 L HN 0.247 nan 8.230 nan 0.000 0.437 322 S N -0.254 115.456 115.700 0.017 0.000 2.370 322 S HA -0.237 4.230 4.470 -0.004 0.000 0.226 322 S C 2.024 176.574 174.600 -0.085 0.000 1.033 322 S CA 1.383 59.570 58.200 -0.022 0.000 1.011 322 S CB -0.183 63.002 63.200 -0.026 0.000 0.852 322 S HN 0.387 nan 8.310 nan 0.000 0.457 323 R N -0.628 119.760 120.500 -0.187 0.000 2.241 323 R HA -0.035 4.302 4.340 -0.004 0.000 0.224 323 R C 1.981 178.004 176.300 -0.462 0.000 1.101 323 R CA 1.390 57.293 56.100 -0.329 0.000 0.995 323 R CB -0.214 29.837 30.300 -0.415 0.000 0.870 323 R HN 0.617 nan 8.270 nan 0.000 0.463 324 H N -1.058 117.984 119.070 -0.046 0.000 2.406 324 H HA 0.041 4.595 4.556 -0.004 0.000 0.304 324 H C 1.401 176.692 175.328 -0.061 0.000 1.042 324 H CA 0.332 56.342 56.048 -0.064 0.000 1.360 324 H CB -0.018 29.715 29.762 -0.048 0.000 1.448 324 H HN 0.096 nan 8.280 nan 0.000 0.553 325 D N 1.083 121.522 120.400 0.065 0.000 2.190 325 D HA -0.136 4.501 4.640 -0.004 0.000 0.200 325 D C 1.980 178.278 176.300 -0.003 0.000 0.992 325 D CA 0.786 54.804 54.000 0.030 0.000 0.854 325 D CB 0.381 41.195 40.800 0.023 0.000 0.936 325 D HN 0.287 nan 8.370 nan 0.000 0.462 326 Q N 0.007 119.789 119.800 -0.031 0.000 1.948 326 Q HA -0.143 4.195 4.340 -0.004 0.000 0.205 326 Q C 2.452 178.420 176.000 -0.054 0.000 0.992 326 Q CA 0.950 56.727 55.803 -0.043 0.000 0.849 326 Q CB -0.647 28.050 28.738 -0.068 0.000 0.918 326 Q HN 0.413 nan 8.270 nan 0.000 0.421 327 M N 0.133 119.668 119.600 -0.108 0.000 2.082 327 M HA -0.209 4.269 4.480 -0.004 0.000 0.258 327 M C 2.406 178.579 176.300 -0.212 0.000 1.071 327 M CA 1.433 56.604 55.300 -0.214 0.000 1.103 327 M CB -0.529 31.878 32.600 -0.322 0.000 1.307 327 M HN 0.182 nan 8.290 nan 0.000 0.409 328 L N -0.869 120.286 121.223 -0.114 0.000 2.043 328 L HA -0.286 4.051 4.340 -0.004 0.000 0.212 328 L C 2.734 179.629 176.870 0.042 0.000 1.075 328 L CA 1.449 56.278 54.840 -0.019 0.000 0.752 328 L CB -0.665 41.405 42.059 0.018 0.000 0.891 328 L HN 0.380 nan 8.230 nan 0.000 0.432 329 S N -0.403 115.311 115.700 0.023 0.000 2.344 329 S HA -0.161 4.307 4.470 -0.004 0.000 0.217 329 S C 1.967 176.605 174.600 0.064 0.000 1.033 329 S CA 1.576 59.799 58.200 0.039 0.000 1.017 329 S CB -0.232 62.980 63.200 0.021 0.000 0.941 329 S HN 0.208 nan 8.310 nan 0.000 0.430 330 V N 1.922 121.870 119.914 0.057 0.000 2.324 330 V HA -0.234 3.884 4.120 -0.004 0.000 0.250 330 V C 2.271 178.471 176.094 0.177 0.000 1.060 330 V CA 2.342 64.697 62.300 0.092 0.000 1.042 330 V CB -1.293 30.578 31.823 0.080 0.000 0.650 330 V HN 0.617 nan 8.190 nan 0.000 0.450 331 H N -0.706 118.380 119.070 0.025 0.000 2.326 331 H HA -0.169 4.384 4.556 -0.004 0.000 0.301 331 H C 2.431 177.776 175.328 0.029 0.000 1.081 331 H CA 1.360 57.426 56.048 0.029 0.000 1.334 331 H CB 0.028 29.811 29.762 0.034 0.000 1.385 331 H HN 0.404 nan 8.280 nan 0.000 0.504 332 D N 1.075 121.575 120.400 0.167 0.000 2.104 332 D HA -0.145 4.493 4.640 -0.004 0.000 0.194 332 D C 2.197 178.539 176.300 0.070 0.000 0.994 332 D CA 0.933 54.990 54.000 0.095 0.000 0.830 332 D CB -0.244 40.600 40.800 0.073 0.000 0.959 332 D HN 0.349 nan 8.370 nan 0.000 0.452 333 I N -0.033 120.578 120.570 0.068 0.000 2.361 333 I HA -0.219 3.948 4.170 -0.004 0.000 0.251 333 I C 2.704 178.849 176.117 0.047 0.000 1.133 333 I CA 0.745 62.075 61.300 0.051 0.000 1.413 333 I CB -0.191 37.836 38.000 0.046 0.000 1.073 333 I HN -0.000 nan 8.210 nan 0.000 0.424 334 R N 0.547 121.080 120.500 0.054 0.000 2.055 334 R HA -0.026 4.311 4.340 -0.004 0.000 0.226 334 R C 2.396 178.712 176.300 0.027 0.000 1.135 334 R CA 0.964 57.084 56.100 0.033 0.000 0.959 334 R CB -0.412 29.896 30.300 0.013 0.000 0.854 334 R HN 0.293 nan 8.270 nan 0.000 0.431 335 L N 0.496 121.736 121.223 0.029 0.000 1.963 335 L HA -0.269 4.069 4.340 -0.004 0.000 0.220 335 L C 2.607 179.502 176.870 0.043 0.000 1.076 335 L CA 1.730 56.588 54.840 0.030 0.000 0.772 335 L CB -0.613 41.468 42.059 0.037 0.000 0.892 335 L HN 0.268 nan 8.230 nan 0.000 0.435 336 A N -0.793 122.054 122.820 0.044 0.000 1.997 336 A HA -0.347 3.970 4.320 -0.004 0.000 0.221 336 A C 1.861 179.473 177.584 0.046 0.000 1.172 336 A CA 2.458 54.521 52.037 0.043 0.000 0.645 336 A CB -0.786 18.238 19.000 0.040 0.000 0.813 336 A HN 0.556 nan 8.150 nan 0.000 0.454 337 D N -1.489 118.937 120.400 0.043 0.000 2.103 337 D HA -0.124 4.514 4.640 -0.004 0.000 0.199 337 D C 1.859 178.192 176.300 0.055 0.000 0.978 337 D CA 1.535 55.560 54.000 0.041 0.000 0.829 337 D CB -0.187 40.632 40.800 0.032 0.000 0.981 337 D HN 0.327 nan 8.370 nan 0.000 0.464 338 M N 0.517 120.155 119.600 0.062 0.000 2.260 338 M HA -0.154 4.324 4.480 -0.004 0.000 0.261 338 M C 0.735 177.125 176.300 0.151 0.000 1.066 338 M CA 1.377 56.734 55.300 0.095 0.000 1.082 338 M CB -0.116 32.543 32.600 0.099 0.000 1.388 338 M HN -0.050 nan 8.290 nan 0.000 0.419 339 D N -0.045 120.426 120.400 0.118 0.000 2.078 339 D HA -0.185 4.452 4.640 -0.004 0.000 0.193 339 D C 1.993 178.377 176.300 0.140 0.000 0.990 339 D CA 1.150 55.225 54.000 0.125 0.000 0.827 339 D CB -0.729 40.115 40.800 0.073 0.000 0.975 339 D HN 0.267 nan 8.370 nan 0.000 0.451 340 L N 1.004 122.284 121.223 0.096 0.000 1.971 340 L HA -0.194 4.144 4.340 -0.004 0.000 0.215 340 L C 2.410 179.336 176.870 0.093 0.000 1.072 340 L CA 1.658 56.547 54.840 0.081 0.000 0.758 340 L CB -0.752 41.338 42.059 0.051 0.000 0.889 340 L HN 0.064 nan 8.230 nan 0.000 0.433 341 R N -1.501 119.048 120.500 0.082 0.000 2.105 341 R HA -0.241 4.096 4.340 -0.004 0.000 0.239 341 R C 2.368 178.708 176.300 0.066 0.000 1.135 341 R CA 1.766 57.898 56.100 0.053 0.000 0.967 341 R CB -0.380 29.934 30.300 0.023 0.000 0.861 341 R HN 0.322 nan 8.270 nan 0.000 0.442 342 F N 0.345 120.318 119.950 0.039 0.000 2.367 342 F HA -0.074 4.451 4.527 -0.004 0.000 0.298 342 F C 2.564 178.393 175.800 0.048 0.000 1.094 342 F CA 0.623 58.649 58.000 0.043 0.000 1.409 342 F CB 0.262 39.283 39.000 0.036 0.000 1.064 342 F HN 0.089 nan 8.300 nan 0.000 0.528 343 Q N -0.041 119.929 119.800 0.283 0.000 2.432 343 Q HA -0.044 4.294 4.340 -0.004 0.000 0.205 343 Q C 1.683 177.772 176.000 0.147 0.000 0.945 343 Q CA 0.812 56.730 55.803 0.192 0.000 0.924 343 Q CB 0.349 29.165 28.738 0.130 0.000 1.016 343 Q HN 0.362 nan 8.270 nan 0.000 0.503 344 V N 0.616 120.604 119.914 0.124 0.000 2.795 344 V HA -0.132 3.985 4.120 -0.004 0.000 0.243 344 V C 2.091 178.237 176.094 0.086 0.000 1.069 344 V CA 0.654 63.004 62.300 0.083 0.000 1.089 344 V CB -0.128 31.727 31.823 0.054 0.000 0.756 344 V HN 0.252 nan 8.190 nan 0.000 0.471 345 L N 0.589 121.853 121.223 0.067 0.000 2.201 345 L HA -0.086 4.252 4.340 -0.004 0.000 0.212 345 L C 2.177 179.112 176.870 0.109 0.000 1.105 345 L CA 1.889 56.758 54.840 0.049 0.000 0.775 345 L CB -0.602 41.396 42.059 -0.102 0.000 0.913 345 L HN 0.383 nan 8.230 nan 0.000 0.440 346 E N -1.104 119.189 120.200 0.154 0.000 2.208 346 E HA -0.087 4.261 4.350 -0.004 0.000 0.193 346 E C 0.724 177.409 176.600 0.143 0.000 0.988 346 E CA 1.318 57.825 56.400 0.178 0.000 0.828 346 E CB -0.066 29.765 29.700 0.219 0.000 0.763 346 E HN 0.607 nan 8.360 nan 0.000 0.478 347 T N -1.330 113.297 114.554 0.123 0.000 3.269 347 T HA 0.542 4.889 4.350 -0.004 0.000 0.269 347 T C 0.010 174.752 174.700 0.071 0.000 0.993 347 T CA -0.469 61.692 62.100 0.102 0.000 0.909 347 T CB 0.754 69.684 68.868 0.103 0.000 1.115 347 T HN 0.037 nan 8.240 nan 0.000 0.543 348 A N 1.301 124.157 122.820 0.060 0.000 2.273 348 A HA 0.706 5.024 4.320 -0.004 0.000 0.320 348 A C 0.473 177.956 177.584 -0.167 0.000 1.358 348 A CA -0.664 51.359 52.037 -0.024 0.000 0.910 348 A CB 0.595 19.592 19.000 -0.005 0.000 1.159 348 A HN 0.379 nan 8.150 nan 0.000 0.526 349 S N 1.926 117.579 115.700 -0.077 0.000 2.549 349 S HA 0.271 4.738 4.470 -0.004 0.000 0.286 349 S C -0.491 173.969 174.600 -0.234 0.000 1.314 349 S CA 0.385 58.556 58.200 -0.049 0.000 1.062 349 S CB -0.080 63.169 63.200 0.082 0.000 0.865 349 S HN 0.526 nan 8.310 nan 0.000 0.498 350 Y N 4.143 124.441 120.300 -0.004 0.000 2.557 350 Y HA 0.344 4.891 4.550 -0.004 0.000 0.352 350 Y C 0.825 176.629 175.900 -0.161 0.000 0.918 350 Y CA -0.544 57.445 58.100 -0.185 0.000 1.232 350 Y CB -0.028 38.101 38.460 -0.552 0.000 1.235 350 Y HN 0.919 nan 8.280 nan 0.000 0.596 351 N N -1.558 117.187 118.700 0.074 0.000 2.471 351 N HA 0.161 4.899 4.740 -0.004 0.000 0.253 351 N C 0.441 176.016 175.510 0.108 0.000 1.451 351 N CA -0.079 53.012 53.050 0.068 0.000 1.068 351 N CB 0.471 38.992 38.487 0.058 0.000 1.396 351 N HN 0.334 nan 8.380 nan 0.000 0.524 352 G N 0.425 109.319 108.800 0.157 0.000 2.298 352 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.287 352 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.287 352 G C -0.512 174.580 174.900 0.321 0.000 1.075 352 G CA 0.447 45.677 45.100 0.218 0.000 0.960 352 G HN 0.501 nan 8.290 nan 0.000 0.502 353 V N -0.019 120.160 119.914 0.441 0.000 3.174 353 V HA 0.724 4.842 4.120 -0.004 0.000 0.280 353 V C -0.431 175.525 176.094 -0.231 0.000 1.554 353 V CA -0.843 61.521 62.300 0.108 0.000 1.016 353 V CB 2.337 34.189 31.823 0.049 0.000 1.197 353 V HN 0.626 nan 8.190 nan 0.000 0.453 354 L N 3.664 124.557 121.223 -0.549 0.000 2.434 354 L HA 0.698 5.035 4.340 -0.004 0.000 0.260 354 L C -1.837 174.904 176.870 -0.215 0.000 0.983 354 L CA -0.669 53.836 54.840 -0.558 0.000 0.820 354 L CB 2.145 43.546 42.059 -1.098 0.000 1.361 354 L HN 0.550 nan 8.230 nan 0.000 0.410 355 I N 3.383 123.917 120.570 -0.061 0.000 2.595 355 I HA 0.122 4.290 4.170 -0.004 0.000 0.276 355 I C -1.225 174.993 176.117 0.168 0.000 1.109 355 I CA -0.243 61.104 61.300 0.078 0.000 1.084 355 I CB 1.265 39.334 38.000 0.115 0.000 1.206 355 I HN 0.593 nan 8.210 nan 0.000 0.486 356 W N 7.503 128.759 121.300 -0.073 0.000 2.331 356 W HA 0.374 5.032 4.660 -0.003 0.000 0.306 356 W C 0.112 176.477 176.519 -0.257 0.000 1.162 356 W CA -1.228 56.045 57.345 -0.120 0.000 1.232 356 W CB 0.839 30.228 29.460 -0.118 0.000 1.235 356 W HN 0.405 nan 8.180 nan 0.000 0.479 357 K N 7.737 127.929 120.400 -0.347 0.000 2.267 357 K HA 0.392 4.710 4.320 -0.004 0.000 0.282 357 K C -0.829 175.235 176.600 -0.894 0.000 1.078 357 K CA -0.306 55.328 56.287 -1.089 0.000 0.903 357 K CB 0.131 32.157 32.500 -0.789 0.000 1.111 357 K HN 0.563 nan 8.250 nan 0.000 0.475 358 I N 6.150 126.109 120.570 -1.017 0.000 2.354 358 I HA 0.365 4.532 4.170 -0.004 0.000 0.292 358 I C 0.325 176.239 176.117 -0.339 0.000 0.989 358 I CA -0.770 60.124 61.300 -0.678 0.000 1.188 358 I CB 1.381 38.910 38.000 -0.786 0.000 1.342 358 I HN 0.698 nan 8.210 nan 0.000 0.457 359 R N 2.450 122.845 120.500 -0.176 0.000 3.150 359 R HA 0.568 4.906 4.340 -0.004 0.000 0.236 359 R C -0.652 175.655 176.300 0.012 0.000 1.469 359 R CA -0.917 55.156 56.100 -0.044 0.000 1.045 359 R CB 0.233 30.515 30.300 -0.029 0.000 1.481 359 R HN 0.336 nan 8.270 nan 0.000 0.506 360 D N -0.445 119.980 120.400 0.042 0.000 2.782 360 D HA -0.237 4.401 4.640 -0.004 0.000 0.231 360 D C 0.165 176.506 176.300 0.067 0.000 1.163 360 D CA 0.944 54.974 54.000 0.049 0.000 0.680 360 D CB -0.944 39.872 40.800 0.027 0.000 1.062 360 D HN 0.573 nan 8.370 nan 0.000 0.425 361 Y N 0.990 121.270 120.300 -0.033 0.000 2.030 361 Y HA -0.289 4.259 4.550 -0.004 0.000 0.274 361 Y C 2.198 178.090 175.900 -0.013 0.000 1.153 361 Y CA 2.394 60.473 58.100 -0.035 0.000 1.115 361 Y CB -0.125 38.312 38.460 -0.038 0.000 0.969 361 Y HN 0.097 nan 8.280 nan 0.000 0.488 362 K N 0.027 120.643 120.400 0.360 0.000 2.585 362 K HA -0.171 4.146 4.320 -0.004 0.000 0.194 362 K C 2.109 178.753 176.600 0.072 0.000 1.037 362 K CA 0.552 56.974 56.287 0.227 0.000 0.964 362 K CB -0.027 32.572 32.500 0.165 0.000 0.787 362 K HN 0.157 nan 8.250 nan 0.000 0.488 363 R N 0.129 120.648 120.500 0.031 0.000 2.146 363 R HA 0.098 4.435 4.340 -0.004 0.000 0.206 363 R C 1.010 177.287 176.300 -0.039 0.000 1.049 363 R CA 0.743 56.845 56.100 0.004 0.000 1.029 363 R CB 0.221 30.531 30.300 0.016 0.000 0.949 363 R HN -0.037 nan 8.270 nan 0.000 0.471 364 R N 0.340 120.779 120.500 -0.103 0.000 2.356 364 R HA 0.149 4.487 4.340 -0.004 0.000 0.234 364 R C 1.422 177.589 176.300 -0.223 0.000 0.929 364 R CA 0.268 56.283 56.100 -0.142 0.000 1.084 364 R CB 0.254 30.464 30.300 -0.151 0.000 1.105 364 R HN -0.079 nan 8.270 nan 0.000 0.515 365 K N -0.434 119.827 120.400 -0.231 0.000 2.306 365 K HA 0.138 4.456 4.320 -0.004 0.000 0.200 365 K C 0.671 177.228 176.600 -0.072 0.000 1.083 365 K CA 0.536 56.702 56.287 -0.203 0.000 0.959 365 K CB 0.682 33.072 32.500 -0.182 0.000 0.994 365 K HN 0.023 nan 8.250 nan 0.000 0.492 366 Q N 1.301 121.076 119.800 -0.042 0.000 2.408 366 Q HA -0.020 4.317 4.340 -0.004 0.000 0.214 366 Q C 0.406 176.400 176.000 -0.009 0.000 0.957 366 Q CA 0.574 56.370 55.803 -0.011 0.000 0.965 366 Q CB 0.174 28.914 28.738 0.003 0.000 0.991 366 Q HN 0.413 nan 8.270 nan 0.000 0.505 367 E N -1.159 119.030 120.200 -0.018 0.000 2.421 367 E HA 0.174 4.522 4.350 -0.004 0.000 0.209 367 E C 1.152 177.757 176.600 0.009 0.000 0.871 367 E CA 0.519 56.918 56.400 -0.001 0.000 1.064 367 E CB 0.498 30.197 29.700 -0.001 0.000 1.075 367 E HN 0.236 nan 8.360 nan 0.000 0.513 368 A N 0.854 123.675 122.820 0.001 0.000 2.063 368 A HA 0.096 4.413 4.320 -0.004 0.000 0.211 368 A C 2.214 179.799 177.584 0.001 0.000 1.177 368 A CA 0.202 52.247 52.037 0.013 0.000 0.759 368 A CB 0.052 19.065 19.000 0.022 0.000 0.857 368 A HN 0.034 nan 8.150 nan 0.000 0.468 369 V N -0.676 119.236 119.914 -0.003 0.000 2.407 369 V HA -0.017 4.101 4.120 -0.004 0.000 0.245 369 V C 1.879 177.974 176.094 0.002 0.000 1.041 369 V CA 1.843 64.144 62.300 0.001 0.000 1.040 369 V CB -0.348 31.478 31.823 0.005 0.000 0.671 369 V HN 0.636 nan 8.190 nan 0.000 0.455 370 M N 0.903 120.505 119.600 0.003 0.000 3.076 370 M HA 0.449 4.927 4.480 -0.004 0.000 0.296 370 M C 0.700 177.004 176.300 0.007 0.000 1.185 370 M CA -0.247 55.056 55.300 0.005 0.000 0.932 370 M CB -0.171 32.433 32.600 0.007 0.000 1.288 370 M HN 0.348 nan 8.290 nan 0.000 0.536 371 G N 2.893 111.696 108.800 0.006 0.000 2.706 371 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.343 371 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.343 371 G C 0.377 175.287 174.900 0.016 0.000 0.121 371 G CA 1.167 46.273 45.100 0.010 0.000 1.208 371 G HN 0.889 nan 8.290 nan 0.000 0.529 372 K N -0.523 119.892 120.400 0.024 0.000 2.644 372 K HA 0.040 4.357 4.320 -0.004 0.000 0.156 372 K C 0.505 177.128 176.600 0.038 0.000 1.957 372 K CA 0.304 56.607 56.287 0.027 0.000 1.331 372 K CB 0.312 32.824 32.500 0.021 0.000 2.145 372 K HN 0.286 nan 8.250 nan 0.000 0.574 373 T N 2.548 117.127 114.554 0.042 0.000 3.741 373 T HA 0.376 4.723 4.350 -0.004 0.000 0.242 373 T C 0.984 175.729 174.700 0.074 0.000 1.042 373 T CA -0.493 61.641 62.100 0.057 0.000 1.278 373 T CB 0.346 69.240 68.868 0.043 0.000 0.994 373 T HN 0.063 nan 8.240 nan 0.000 0.594 374 L N 0.944 122.226 121.223 0.098 0.000 1.981 374 L HA -0.157 4.181 4.340 -0.004 0.000 0.237 374 L C 1.757 178.757 176.870 0.218 0.000 1.095 374 L CA 1.408 56.342 54.840 0.156 0.000 0.820 374 L CB -1.166 41.015 42.059 0.203 0.000 0.914 374 L HN 0.488 nan 8.230 nan 0.000 0.442 375 S N -0.117 115.720 115.700 0.227 0.000 2.616 375 S HA 0.666 5.134 4.470 -0.004 0.000 0.277 375 S C -0.475 174.071 174.600 -0.089 0.000 1.234 375 S CA -0.823 57.345 58.200 -0.053 0.000 1.028 375 S CB 1.866 64.703 63.200 -0.605 0.000 0.988 375 S HN 0.217 nan 8.310 nan 0.000 0.522 376 L N 1.149 122.295 121.223 -0.129 0.000 2.301 376 L HA 0.643 4.980 4.340 -0.004 0.000 0.264 376 L C -1.271 175.488 176.870 -0.185 0.000 1.016 376 L CA -1.069 53.810 54.840 0.066 0.000 0.821 376 L CB 1.550 43.802 42.059 0.321 0.000 1.346 376 L HN 0.714 nan 8.230 nan 0.000 0.429 377 Y N -1.160 119.011 120.300 -0.215 0.000 2.602 377 Y HA 0.414 4.961 4.550 -0.004 0.000 0.342 377 Y C 0.718 175.829 175.900 -1.314 0.000 1.029 377 Y CA -0.627 57.122 58.100 -0.585 0.000 1.080 377 Y CB 2.057 40.303 38.460 -0.357 0.000 1.284 377 Y HN 0.668 nan 8.280 nan 0.000 0.485 378 S N 0.639 115.506 115.700 -1.389 0.000 2.646 378 S HA 0.363 4.830 4.470 -0.004 0.000 0.192 378 S C -0.456 173.708 174.600 -0.725 0.000 1.218 378 S CA -0.360 56.758 58.200 -1.803 0.000 1.545 378 S CB 0.059 62.593 63.200 -1.111 0.000 0.737 378 S HN 0.653 nan 8.310 nan 0.000 0.467 379 Q N 0.228 119.779 119.800 -0.415 0.000 2.421 379 Q HA 0.611 4.949 4.340 -0.004 0.000 0.280 379 Q C -3.387 172.555 176.000 -0.097 0.000 1.085 379 Q CA -2.372 53.322 55.803 -0.183 0.000 0.807 379 Q CB 1.263 29.946 28.738 -0.091 0.000 1.405 379 Q HN 0.210 nan 8.270 nan 0.000 0.419 380 P HA 0.173 nan 4.420 nan 0.000 0.271 380 P C -1.192 176.034 177.300 -0.124 0.000 1.216 380 P CA -0.044 62.968 63.100 -0.147 0.000 0.776 380 P CB 0.121 31.675 31.700 -0.244 0.000 0.881 381 F N 2.202 121.928 119.950 -0.373 0.000 2.536 381 F HA 0.595 5.120 4.527 -0.004 0.000 0.322 381 F C -1.491 174.128 175.800 -0.302 0.000 1.144 381 F CA -1.355 56.479 58.000 -0.278 0.000 0.924 381 F CB 0.615 39.544 39.000 -0.117 0.000 1.181 381 F HN 0.197 nan 8.300 nan 0.000 0.438 382 Y N 1.357 121.471 120.300 -0.309 0.000 2.458 382 Y HA 0.465 5.013 4.550 -0.004 0.000 0.322 382 Y C 1.590 177.372 175.900 -0.197 0.000 1.259 382 Y CA -1.086 56.857 58.100 -0.261 0.000 1.302 382 Y CB 0.876 39.252 38.460 -0.139 0.000 1.314 382 Y HN 0.683 nan 8.280 nan 0.000 0.509 383 T N -0.794 113.801 114.554 0.069 0.000 3.023 383 T HA 0.259 4.607 4.350 -0.004 0.000 0.266 383 T C 0.765 175.479 174.700 0.024 0.000 1.093 383 T CA 1.066 63.193 62.100 0.045 0.000 1.129 383 T CB -0.238 68.664 68.868 0.056 0.000 0.899 383 T HN 0.923 nan 8.240 nan 0.000 0.491 384 G N -0.786 108.030 108.800 0.026 0.000 2.793 384 G HA2 0.448 4.406 3.960 -0.004 0.000 0.248 384 G HA3 0.448 4.406 3.960 -0.004 0.000 0.248 384 G C -0.603 174.216 174.900 -0.134 0.000 1.198 384 G CA -0.635 44.392 45.100 -0.123 0.000 0.865 384 G HN 0.099 nan 8.290 nan 0.000 0.534 385 Y N -0.370 119.647 120.300 -0.473 0.000 2.436 385 Y HA 0.407 4.954 4.550 -0.004 0.000 0.288 385 Y C 0.952 176.247 175.900 -1.007 0.000 1.112 385 Y CA -0.057 57.476 58.100 -0.944 0.000 1.220 385 Y CB 0.093 37.550 38.460 -1.671 0.000 1.073 385 Y HN 0.193 nan 8.280 nan 0.000 0.552 386 F N 0.401 120.127 119.950 -0.374 0.000 2.471 386 F HA 0.717 5.242 4.527 -0.004 0.000 0.318 386 F C 0.665 176.170 175.800 -0.492 0.000 1.308 386 F CA -0.647 56.687 58.000 -1.110 0.000 1.162 386 F CB 0.638 38.602 39.000 -1.727 0.000 1.383 386 F HN 0.001 nan 8.300 nan 0.000 0.552 387 G N -0.816 108.030 108.800 0.078 0.000 2.896 387 G HA2 0.314 4.272 3.960 -0.004 0.000 0.247 387 G HA3 0.314 4.272 3.960 -0.004 0.000 0.247 387 G C -1.506 173.567 174.900 0.289 0.000 1.187 387 G CA -0.721 44.437 45.100 0.097 0.000 0.837 387 G HN 0.004 nan 8.290 nan 0.000 0.559 388 Y N 1.137 121.499 120.300 0.104 0.000 2.805 388 Y HA 0.167 4.715 4.550 -0.004 0.000 0.331 388 Y C 1.485 177.379 175.900 -0.009 0.000 1.241 388 Y CA 0.511 58.632 58.100 0.035 0.000 1.546 388 Y CB 0.680 39.026 38.460 -0.190 0.000 1.248 388 Y HN 0.333 nan 8.280 nan 0.000 0.559 389 K N 5.218 125.697 120.400 0.131 0.000 3.173 389 K HA 0.199 4.516 4.320 -0.004 0.000 0.255 389 K C -0.530 175.898 176.600 -0.286 0.000 1.235 389 K CA -0.203 55.897 56.287 -0.312 0.000 1.250 389 K CB -0.452 32.044 32.500 -0.008 0.000 1.382 389 K HN 0.703 nan 8.250 nan 0.000 0.421 390 M N 1.454 120.904 119.600 -0.250 0.000 2.889 390 M HA -0.104 4.373 4.480 -0.004 0.000 0.365 390 M C 0.656 176.952 176.300 -0.007 0.000 1.815 390 M CA 0.009 55.237 55.300 -0.119 0.000 1.289 390 M CB -0.745 31.776 32.600 -0.131 0.000 2.087 390 M HN 0.304 nan 8.290 nan 0.000 0.468 391 C N 3.534 122.822 119.300 -0.019 0.000 2.644 391 C HA 0.881 5.338 4.460 -0.004 0.000 0.330 391 C C 0.341 175.391 174.990 0.100 0.000 1.606 391 C CA -0.030 58.999 59.018 0.017 0.000 2.115 391 C CB 0.961 28.678 27.740 -0.038 0.000 1.990 391 C HN 0.905 nan 8.230 nan 0.000 0.581 392 A N 1.909 124.741 122.820 0.021 0.000 2.480 392 A HA 0.689 5.007 4.320 -0.004 0.000 0.289 392 A C -0.821 176.660 177.584 -0.172 0.000 1.044 392 A CA -0.453 51.584 52.037 -0.000 0.000 0.761 392 A CB 0.771 19.787 19.000 0.027 0.000 1.289 392 A HN 0.925 nan 8.150 nan 0.000 0.401 393 R N 1.975 122.366 120.500 -0.182 0.000 2.637 393 R HA 0.734 5.072 4.340 -0.004 0.000 0.291 393 R C -1.797 174.371 176.300 -0.220 0.000 0.963 393 R CA -0.440 55.360 56.100 -0.499 0.000 0.901 393 R CB 1.939 31.651 30.300 -0.980 0.000 1.160 393 R HN 0.639 nan 8.270 nan 0.000 0.457 394 V N 5.848 125.692 119.914 -0.116 0.000 2.417 394 V HA 0.383 4.500 4.120 -0.004 0.000 0.291 394 V C -1.340 174.729 176.094 -0.041 0.000 1.024 394 V CA -0.405 61.901 62.300 0.009 0.000 0.861 394 V CB 1.472 33.401 31.823 0.177 0.000 0.985 394 V HN 0.824 nan 8.190 nan 0.000 0.436 395 Y N 7.045 127.339 120.300 -0.011 0.000 2.836 395 Y HA 0.323 4.870 4.550 -0.004 0.000 0.359 395 Y C 1.253 177.136 175.900 -0.029 0.000 1.060 395 Y CA -0.701 57.407 58.100 0.013 0.000 1.161 395 Y CB 1.260 39.795 38.460 0.126 0.000 1.225 395 Y HN 0.603 nan 8.280 nan 0.000 0.621 396 L N 0.649 121.932 121.223 0.100 0.000 2.079 396 L HA -0.278 4.060 4.340 -0.004 0.000 0.210 396 L C 2.030 178.936 176.870 0.060 0.000 1.081 396 L CA 1.587 56.450 54.840 0.038 0.000 0.752 396 L CB -0.179 41.841 42.059 -0.066 0.000 0.896 396 L HN 0.518 nan 8.230 nan 0.000 0.433 397 N N -0.615 118.116 118.700 0.051 0.000 2.290 397 N HA 0.097 4.834 4.740 -0.004 0.000 0.179 397 N C 0.502 176.034 175.510 0.036 0.000 1.016 397 N CA 1.023 54.095 53.050 0.037 0.000 0.871 397 N CB 0.571 39.065 38.487 0.013 0.000 0.987 397 N HN 0.318 nan 8.380 nan 0.000 0.431 398 G N -0.590 108.225 108.800 0.026 0.000 2.392 398 G HA2 0.096 4.054 3.960 -0.004 0.000 0.677 398 G HA3 0.096 4.054 3.960 -0.004 0.000 0.677 398 G C -1.979 172.765 174.900 -0.259 0.000 1.334 398 G CA -0.339 44.745 45.100 -0.026 0.000 0.961 398 G HN 0.491 nan 8.290 nan 0.000 0.616 399 D N -0.553 119.691 120.400 -0.260 0.000 2.736 399 D HA 0.699 5.337 4.640 -0.004 0.000 0.243 399 D C 0.957 177.186 176.300 -0.117 0.000 1.304 399 D CA 1.181 54.945 54.000 -0.393 0.000 0.934 399 D CB 1.261 41.569 40.800 -0.820 0.000 1.382 399 D HN 2.152 nan 8.370 nan 0.000 0.571 400 G N 3.003 111.743 108.800 -0.101 0.000 2.536 400 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.280 400 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.280 400 G C 0.597 175.491 174.900 -0.010 0.000 1.152 400 G CA 0.184 45.258 45.100 -0.044 0.000 0.970 400 G HN 0.748 nan 8.290 nan 0.000 0.549 401 M N 2.944 122.549 119.600 0.008 0.000 3.731 401 M HA 0.437 4.914 4.480 -0.004 0.000 0.176 401 M C 1.162 177.474 176.300 0.020 0.000 1.554 401 M CA 1.705 57.014 55.300 0.014 0.000 1.718 401 M CB -0.925 31.681 32.600 0.009 0.000 1.246 401 M HN 1.887 nan 8.290 nan 0.000 0.486 402 G N 0.577 109.399 108.800 0.036 0.000 4.154 402 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.228 402 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.228 402 G C -0.600 174.341 174.900 0.067 0.000 2.157 402 G CA -0.818 44.326 45.100 0.073 0.000 1.088 402 G HN 0.394 nan 8.290 nan 0.000 0.506 403 K N 0.731 121.149 120.400 0.030 0.000 2.347 403 K HA 0.538 4.855 4.320 -0.004 0.000 0.262 403 K C 1.244 177.851 176.600 0.011 0.000 1.052 403 K CA 0.124 56.408 56.287 -0.005 0.000 0.946 403 K CB 0.417 32.889 32.500 -0.047 0.000 1.220 403 K HN 1.072 nan 8.250 nan 0.000 0.450 404 G N 2.578 111.392 108.800 0.022 0.000 2.157 404 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.248 404 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.248 404 G C 0.423 175.335 174.900 0.021 0.000 0.979 404 G CA 0.706 45.817 45.100 0.018 0.000 0.650 404 G HN 0.730 nan 8.290 nan 0.000 0.529 405 T N -4.655 109.924 114.554 0.042 0.000 3.130 405 T HA 0.485 4.833 4.350 -0.004 0.000 0.288 405 T C 0.134 174.832 174.700 -0.003 0.000 0.936 405 T CA 0.704 62.815 62.100 0.017 0.000 0.897 405 T CB 0.755 69.654 68.868 0.051 0.000 1.178 405 T HN 0.695 nan 8.240 nan 0.000 0.543 406 H N -0.388 118.691 119.070 0.015 0.000 2.917 406 H HA 0.453 5.006 4.556 -0.004 0.000 0.299 406 H C -2.014 173.334 175.328 0.034 0.000 1.418 406 H CA -0.780 55.281 56.048 0.022 0.000 1.138 406 H CB 1.823 31.597 29.762 0.021 0.000 1.830 406 H HN 0.253 nan 8.280 nan 0.000 0.514 407 L N 1.742 123.113 121.223 0.247 0.000 2.316 407 L HA 0.465 4.803 4.340 -0.004 0.000 0.280 407 L C -0.785 176.157 176.870 0.120 0.000 1.006 407 L CA -0.250 54.686 54.840 0.159 0.000 0.836 407 L CB 0.907 43.063 42.059 0.162 0.000 1.221 407 L HN 0.373 nan 8.230 nan 0.000 0.418 408 S N 6.589 122.298 115.700 0.016 0.000 2.525 408 S HA 0.624 5.091 4.470 -0.004 0.000 0.278 408 S C -0.784 173.548 174.600 -0.447 0.000 1.234 408 S CA -0.614 57.447 58.200 -0.231 0.000 1.058 408 S CB 1.558 64.673 63.200 -0.141 0.000 0.983 408 S HN 0.605 nan 8.310 nan 0.000 0.495 409 L N 3.845 124.578 121.223 -0.817 0.000 2.438 409 L HA 0.657 4.994 4.340 -0.004 0.000 0.270 409 L C -2.136 174.278 176.870 -0.759 0.000 0.972 409 L CA -0.499 53.921 54.840 -0.699 0.000 0.831 409 L CB 0.871 42.513 42.059 -0.695 0.000 1.273 409 L HN 0.645 nan 8.230 nan 0.000 0.405 410 F N 4.426 124.347 119.950 -0.048 0.000 2.618 410 F HA 0.541 5.066 4.527 -0.003 0.000 0.332 410 F C -0.462 175.405 175.800 0.110 0.000 1.061 410 F CA -0.900 57.120 58.000 0.033 0.000 0.974 410 F CB 1.456 40.452 39.000 -0.006 0.000 1.310 410 F HN 0.392 nan 8.300 nan 0.000 0.491 411 F N 2.185 122.281 119.950 0.244 0.000 2.404 411 F HA 0.727 5.252 4.527 -0.003 0.000 0.354 411 F C -0.837 175.009 175.800 0.077 0.000 1.122 411 F CA -1.156 56.935 58.000 0.152 0.000 1.080 411 F CB 0.480 39.587 39.000 0.178 0.000 1.131 411 F HN 0.191 nan 8.300 nan 0.000 0.471 412 V N 6.483 126.152 119.914 -0.408 0.000 3.336 412 V HA 0.544 4.662 4.120 -0.004 0.000 0.314 412 V C -0.055 175.560 176.094 -0.798 0.000 1.088 412 V CA -0.886 61.118 62.300 -0.492 0.000 1.033 412 V CB 1.992 33.721 31.823 -0.158 0.000 1.181 412 V HN 0.646 nan 8.190 nan 0.000 0.449 413 I N 1.041 121.362 120.570 -0.414 0.000 2.685 413 I HA 0.387 4.554 4.170 -0.004 0.000 0.289 413 I C -0.784 175.316 176.117 -0.030 0.000 1.292 413 I CA -0.147 61.052 61.300 -0.169 0.000 1.050 413 I CB 1.953 39.934 38.000 -0.033 0.000 1.301 413 I HN 0.470 nan 8.210 nan 0.000 0.425 414 M N 4.018 123.643 119.600 0.042 0.000 2.762 414 M HA 0.553 5.030 4.480 -0.004 0.000 0.306 414 M C -0.070 176.314 176.300 0.139 0.000 1.223 414 M CA -0.752 54.573 55.300 0.042 0.000 0.896 414 M CB 1.893 34.487 32.600 -0.010 0.000 1.684 414 M HN 0.400 nan 8.290 nan 0.000 0.491 415 R N 0.565 121.119 120.500 0.091 0.000 2.196 415 R HA 0.507 4.844 4.340 -0.004 0.000 0.340 415 R C -0.961 175.424 176.300 0.142 0.000 1.043 415 R CA -0.095 56.074 56.100 0.115 0.000 0.883 415 R CB 0.311 30.631 30.300 0.034 0.000 1.078 415 R HN 0.891 nan 8.270 nan 0.000 0.462 416 G N 4.048 112.982 108.800 0.223 0.000 2.782 416 G HA2 0.148 4.105 3.960 -0.004 0.000 0.289 416 G HA3 0.148 4.105 3.960 -0.004 0.000 0.289 416 G C 0.240 175.264 174.900 0.207 0.000 1.463 416 G CA -0.596 44.656 45.100 0.253 0.000 1.019 416 G HN 0.734 nan 8.290 nan 0.000 0.536 417 E N 1.871 122.093 120.200 0.037 0.000 3.044 417 E HA -0.390 3.957 4.350 -0.004 0.000 0.196 417 E C 0.784 177.266 176.600 -0.198 0.000 0.925 417 E CA 2.458 58.734 56.400 -0.207 0.000 1.720 417 E CB -0.895 28.455 29.700 -0.582 0.000 1.674 417 E HN 0.738 nan 8.360 nan 0.000 0.402 418 Y N 2.423 122.798 120.300 0.125 0.000 2.715 418 Y HA 0.018 4.566 4.550 -0.003 0.000 0.368 418 Y C 1.556 177.515 175.900 0.098 0.000 1.125 418 Y CA 0.505 58.661 58.100 0.094 0.000 1.447 418 Y CB -0.457 38.064 38.460 0.102 0.000 1.438 418 Y HN 0.075 nan 8.280 nan 0.000 0.472 419 D N 0.442 121.008 120.400 0.275 0.000 2.144 419 D HA -0.075 4.562 4.640 -0.004 0.000 0.207 419 D C 2.267 178.876 176.300 0.514 0.000 0.970 419 D CA 1.084 55.386 54.000 0.504 0.000 0.853 419 D CB -0.241 40.918 40.800 0.599 0.000 1.007 419 D HN 0.367 nan 8.370 nan 0.000 0.469 420 A N 1.632 124.636 122.820 0.307 0.000 1.883 420 A HA -0.246 4.072 4.320 -0.004 0.000 0.222 420 A C 2.355 180.051 177.584 0.186 0.000 1.339 420 A CA 1.797 53.962 52.037 0.214 0.000 0.692 420 A CB -1.201 17.851 19.000 0.087 0.000 0.845 420 A HN 0.278 nan 8.150 nan 0.000 0.467 421 L N -1.560 119.730 121.223 0.112 0.000 2.291 421 L HA 0.039 4.376 4.340 -0.004 0.000 0.214 421 L C 0.296 177.159 176.870 -0.011 0.000 1.120 421 L CA -0.225 54.651 54.840 0.060 0.000 0.799 421 L CB -0.410 41.683 42.059 0.057 0.000 0.925 421 L HN 0.244 nan 8.230 nan 0.000 0.446 422 L N 0.537 121.706 121.223 -0.090 0.000 2.331 422 L HA 0.271 4.609 4.340 -0.004 0.000 0.278 422 L C -1.965 174.626 176.870 -0.465 0.000 1.106 422 L CA -1.493 53.136 54.840 -0.352 0.000 0.824 422 L CB 0.221 41.870 42.059 -0.682 0.000 1.142 422 L HN -0.278 nan 8.230 nan 0.000 0.443 423 P HA -0.142 nan 4.420 nan 0.000 0.257 423 P C -1.378 175.706 177.300 -0.360 0.000 1.153 423 P CA 0.802 63.763 63.100 -0.232 0.000 0.762 423 P CB 0.091 31.702 31.700 -0.149 0.000 0.743 424 W N 5.044 126.405 121.300 0.102 0.000 2.864 424 W HA 0.423 5.082 4.660 -0.003 0.000 0.343 424 W C -1.585 175.002 176.519 0.114 0.000 1.109 424 W CA -1.697 55.729 57.345 0.135 0.000 1.192 424 W CB 1.265 30.798 29.460 0.122 0.000 1.426 424 W HN 0.303 nan 8.180 nan 0.000 0.529 425 P HA 0.250 nan 4.420 nan 0.000 0.279 425 P C -0.731 176.914 177.300 0.575 0.000 1.276 425 P CA -0.419 63.152 63.100 0.784 0.000 0.801 425 P CB 0.756 32.767 31.700 0.518 0.000 1.127 426 F N 0.963 121.234 119.950 0.535 0.000 2.635 426 F HA -0.023 4.501 4.527 -0.004 0.000 0.379 426 F C 1.199 176.980 175.800 -0.032 0.000 1.094 426 F CA 1.015 59.063 58.000 0.081 0.000 1.300 426 F CB 0.155 39.316 39.000 0.269 0.000 1.035 426 F HN 0.251 nan 8.300 nan 0.000 0.581 427 K N 4.057 124.624 120.400 0.278 0.000 3.413 427 K HA 0.162 4.480 4.320 -0.004 0.000 0.180 427 K C -0.974 175.675 176.600 0.082 0.000 1.038 427 K CA -0.426 55.913 56.287 0.087 0.000 0.864 427 K CB 0.685 33.218 32.500 0.056 0.000 0.739 427 K HN 0.461 nan 8.250 nan 0.000 0.477 428 Q N 1.155 121.075 119.800 0.200 0.000 2.365 428 Q HA 0.291 4.629 4.340 -0.004 0.000 0.269 428 Q C -0.691 175.273 176.000 -0.060 0.000 1.061 428 Q CA -0.687 55.187 55.803 0.119 0.000 0.816 428 Q CB 2.723 31.624 28.738 0.271 0.000 1.325 428 Q HN 0.115 nan 8.270 nan 0.000 0.446 429 K N 0.650 120.989 120.400 -0.101 0.000 2.440 429 K HA 0.195 4.512 4.320 -0.004 0.000 0.270 429 K C -0.762 175.645 176.600 -0.322 0.000 0.980 429 K CA 0.124 56.290 56.287 -0.202 0.000 0.953 429 K CB 0.477 32.903 32.500 -0.123 0.000 0.925 429 K HN 0.330 nan 8.250 nan 0.000 0.497 430 V N 3.625 123.219 119.914 -0.533 0.000 2.629 430 V HA 0.073 4.190 4.120 -0.004 0.000 0.263 430 V C -0.903 174.858 176.094 -0.555 0.000 0.959 430 V CA -0.888 60.998 62.300 -0.690 0.000 0.869 430 V CB 1.353 32.464 31.823 -1.187 0.000 1.060 430 V HN 0.863 nan 8.190 nan 0.000 0.474 431 T N 6.017 120.396 114.554 -0.292 0.000 2.751 431 T HA 0.397 4.745 4.350 -0.004 0.000 0.290 431 T C 0.128 174.772 174.700 -0.092 0.000 0.919 431 T CA 0.174 62.189 62.100 -0.142 0.000 1.136 431 T CB 0.123 68.953 68.868 -0.063 0.000 0.875 431 T HN 0.346 nan 8.240 nan 0.000 0.532 432 L N 6.137 127.356 121.223 -0.006 0.000 2.272 432 L HA 0.509 4.846 4.340 -0.004 0.000 0.284 432 L C 0.475 177.440 176.870 0.159 0.000 1.045 432 L CA -0.478 54.378 54.840 0.027 0.000 0.842 432 L CB 0.123 42.211 42.059 0.049 0.000 1.224 432 L HN 0.552 nan 8.230 nan 0.000 0.430 433 M N 2.576 122.253 119.600 0.128 0.000 2.761 433 M HA 0.623 5.100 4.480 -0.004 0.000 0.305 433 M C -1.402 175.027 176.300 0.214 0.000 1.235 433 M CA -1.070 54.392 55.300 0.270 0.000 0.850 433 M CB 2.801 35.520 32.600 0.199 0.000 1.744 433 M HN 0.286 nan 8.290 nan 0.000 0.480 434 L N 2.418 123.802 121.223 0.268 0.000 2.298 434 L HA 0.516 4.854 4.340 -0.004 0.000 0.284 434 L C -1.236 175.631 176.870 -0.005 0.000 1.013 434 L CA -0.364 54.553 54.840 0.127 0.000 0.824 434 L CB 1.526 43.675 42.059 0.150 0.000 1.221 434 L HN 0.691 nan 8.230 nan 0.000 0.418 435 M N 3.545 123.133 119.600 -0.019 0.000 2.146 435 M HA 0.276 4.754 4.480 -0.004 0.000 0.357 435 M C -0.409 175.916 176.300 0.042 0.000 1.261 435 M CA -0.233 54.996 55.300 -0.118 0.000 1.106 435 M CB 0.571 33.118 32.600 -0.088 0.000 1.612 435 M HN 0.547 nan 8.290 nan 0.000 0.470 436 D N 1.528 121.947 120.400 0.032 0.000 2.193 436 D HA 0.244 4.882 4.640 -0.004 0.000 0.249 436 D C 0.846 177.106 176.300 -0.068 0.000 1.034 436 D CA -0.143 53.917 54.000 0.101 0.000 0.902 436 D CB 1.372 42.192 40.800 0.032 0.000 1.182 436 D HN 0.527 nan 8.370 nan 0.000 0.436 437 Q N 1.974 121.727 119.800 -0.078 0.000 2.187 437 Q HA 0.107 4.444 4.340 -0.004 0.000 0.199 437 Q C 1.349 177.281 176.000 -0.114 0.000 0.957 437 Q CA 0.529 56.254 55.803 -0.131 0.000 0.857 437 Q CB -0.040 28.644 28.738 -0.089 0.000 0.929 437 Q HN 0.562 nan 8.270 nan 0.000 0.453 438 G N 1.678 110.410 108.800 -0.114 0.000 2.379 438 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.287 438 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.287 438 G C 0.612 175.468 174.900 -0.074 0.000 1.422 438 G CA 0.298 45.337 45.100 -0.102 0.000 1.081 438 G HN 0.395 nan 8.290 nan 0.000 0.569 439 S N -0.895 114.769 115.700 -0.060 0.000 2.550 439 S HA -0.057 4.410 4.470 -0.004 0.000 0.226 439 S C 2.059 176.659 174.600 -0.001 0.000 1.418 439 S CA 1.036 59.217 58.200 -0.032 0.000 1.057 439 S CB -0.775 62.406 63.200 -0.031 0.000 0.743 439 S HN 0.540 nan 8.310 nan 0.000 0.458 440 S N 0.828 116.538 115.700 0.016 0.000 2.374 440 S HA -0.037 4.431 4.470 -0.004 0.000 0.227 440 S C 0.550 175.228 174.600 0.130 0.000 1.037 440 S CA 0.892 59.128 58.200 0.059 0.000 1.024 440 S CB -0.792 62.420 63.200 0.020 0.000 0.861 440 S HN 0.532 nan 8.310 nan 0.000 0.456 441 R N 2.087 122.629 120.500 0.069 0.000 2.046 441 R HA -0.138 4.200 4.340 -0.004 0.000 0.288 441 R C -0.355 176.097 176.300 0.253 0.000 1.182 441 R CA 0.369 56.524 56.100 0.091 0.000 1.181 441 R CB -0.793 29.507 30.300 -0.001 0.000 3.210 441 R HN 0.524 nan 8.270 nan 0.000 0.477 442 R N 2.691 123.305 120.500 0.191 0.000 2.505 442 R HA -0.143 4.195 4.340 -0.004 0.000 0.274 442 R C 0.104 176.635 176.300 0.386 0.000 0.955 442 R CA 0.574 56.799 56.100 0.209 0.000 1.109 442 R CB 0.113 30.482 30.300 0.115 0.000 0.890 442 R HN 0.352 nan 8.270 nan 0.000 0.415 443 H N 3.452 122.562 119.070 0.066 0.000 2.914 443 H HA 0.155 4.709 4.556 -0.004 0.000 0.264 443 H C 0.151 175.500 175.328 0.036 0.000 1.433 443 H CA -0.469 55.621 56.048 0.071 0.000 1.342 443 H CB -0.194 29.603 29.762 0.059 0.000 1.582 443 H HN 0.246 nan 8.280 nan 0.000 0.525 444 L N 2.422 123.694 121.223 0.082 0.000 2.499 444 L HA 0.323 4.661 4.340 -0.004 0.000 0.273 444 L C 1.108 177.951 176.870 -0.045 0.000 1.195 444 L CA 0.575 55.350 54.840 -0.108 0.000 0.882 444 L CB 0.284 42.139 42.059 -0.340 0.000 1.133 444 L HN 0.818 nan 8.230 nan 0.000 0.483 445 G N 2.263 111.018 108.800 -0.076 0.000 2.333 445 G HA2 0.228 4.186 3.960 -0.004 0.000 0.330 445 G HA3 0.228 4.186 3.960 -0.004 0.000 0.330 445 G C -2.100 172.906 174.900 0.177 0.000 1.465 445 G CA -0.694 44.551 45.100 0.243 0.000 0.996 445 G HN 0.586 nan 8.290 nan 0.000 0.655 446 D N -0.985 119.560 120.400 0.241 0.000 2.652 446 D HA 0.885 5.523 4.640 -0.004 0.000 0.285 446 D C 0.603 177.002 176.300 0.165 0.000 1.173 446 D CA 0.617 54.715 54.000 0.163 0.000 0.981 446 D CB 1.752 42.644 40.800 0.153 0.000 1.440 446 D HN 1.030 nan 8.370 nan 0.000 0.485 447 A N -0.400 122.484 122.820 0.107 0.000 3.687 447 A HA 0.953 5.270 4.320 -0.004 0.000 0.164 447 A C -1.019 176.668 177.584 0.171 0.000 1.564 447 A CA 0.066 52.084 52.037 -0.031 0.000 0.896 447 A CB 0.180 19.120 19.000 -0.100 0.000 1.731 447 A HN 1.027 nan 8.150 nan 0.000 0.607 448 F N -3.186 116.773 119.950 0.014 0.000 2.634 448 F HA 0.291 4.815 4.527 -0.004 0.000 0.306 448 F C -1.199 174.598 175.800 -0.004 0.000 1.007 448 F CA -1.146 56.870 58.000 0.027 0.000 0.973 448 F CB -0.537 38.505 39.000 0.070 0.000 1.267 448 F HN 0.460 nan 8.300 nan 0.000 0.522 449 K N 3.347 123.853 120.400 0.176 0.000 2.298 449 K HA 0.454 4.772 4.320 -0.004 0.000 0.280 449 K C -2.559 174.089 176.600 0.080 0.000 1.032 449 K CA -1.412 54.904 56.287 0.049 0.000 0.958 449 K CB 0.617 33.136 32.500 0.031 0.000 0.978 449 K HN 0.350 nan 8.250 nan 0.000 0.472 450 P HA 0.040 nan 4.420 nan 0.000 0.276 450 P C -1.017 176.178 177.300 -0.174 0.000 1.243 450 P CA -0.146 62.679 63.100 -0.458 0.000 0.768 450 P CB 0.473 31.537 31.700 -1.059 0.000 0.856 451 D N 4.612 125.018 120.400 0.010 0.000 2.500 451 D HA 0.114 4.751 4.640 -0.004 0.000 0.219 451 D C -1.106 175.284 176.300 0.149 0.000 1.137 451 D CA -2.190 51.865 54.000 0.091 0.000 0.946 451 D CB 0.378 41.258 40.800 0.132 0.000 1.022 451 D HN 0.194 nan 8.370 nan 0.000 0.518 452 P HA -0.249 nan 4.420 nan 0.000 0.220 452 P C 0.462 177.883 177.300 0.201 0.000 1.146 452 P CA 1.004 64.205 63.100 0.168 0.000 0.816 452 P CB 0.336 32.110 31.700 0.123 0.000 0.764 453 N N -0.940 117.860 118.700 0.166 0.000 2.422 453 N HA 0.008 4.746 4.740 -0.004 0.000 0.181 453 N C 0.378 175.975 175.510 0.146 0.000 1.080 453 N CA 0.298 53.427 53.050 0.131 0.000 0.893 453 N CB -0.063 38.480 38.487 0.092 0.000 0.973 453 N HN 0.131 nan 8.380 nan 0.000 0.456 454 S N 0.697 116.537 115.700 0.233 0.000 2.549 454 S HA 0.069 4.536 4.470 -0.004 0.000 0.286 454 S C 1.084 175.754 174.600 0.117 0.000 1.314 454 S CA -0.244 58.081 58.200 0.207 0.000 1.062 454 S CB 0.999 64.450 63.200 0.419 0.000 0.865 454 S HN 0.156 nan 8.310 nan 0.000 0.498 455 S N 2.091 117.792 115.700 0.002 0.000 2.720 455 S HA 0.037 4.504 4.470 -0.004 0.000 0.222 455 S C 1.061 175.581 174.600 -0.133 0.000 0.958 455 S CA -0.118 58.056 58.200 -0.044 0.000 0.943 455 S CB -0.038 63.131 63.200 -0.053 0.000 0.779 455 S HN 0.621 nan 8.310 nan 0.000 0.526 456 S N 0.209 115.748 115.700 -0.267 0.000 2.559 456 S HA 0.321 4.788 4.470 -0.004 0.000 0.226 456 S C 0.222 174.476 174.600 -0.577 0.000 1.000 456 S CA -0.285 57.620 58.200 -0.491 0.000 0.948 456 S CB 0.079 62.847 63.200 -0.720 0.000 0.870 456 S HN 0.509 nan 8.310 nan 0.000 0.497 457 F N 1.933 121.929 119.950 0.075 0.000 2.698 457 F HA 0.436 4.961 4.527 -0.004 0.000 0.304 457 F C 0.847 176.820 175.800 0.289 0.000 1.108 457 F CA -0.799 57.333 58.000 0.221 0.000 1.263 457 F CB 0.051 39.187 39.000 0.227 0.000 1.013 457 F HN -0.135 nan 8.300 nan 0.000 0.532 458 K N 0.852 121.359 120.400 0.180 0.000 2.140 458 K HA 0.141 4.458 4.320 -0.004 0.000 0.237 458 K C 0.524 176.834 176.600 -0.483 0.000 1.045 458 K CA -0.673 55.605 56.287 -0.014 0.000 0.896 458 K CB 0.604 33.049 32.500 -0.091 0.000 1.122 458 K HN -0.086 nan 8.250 nan 0.000 0.503 459 K N 2.583 122.420 120.400 -0.938 0.000 2.183 459 K HA 0.151 4.468 4.320 -0.004 0.000 0.272 459 K C -2.419 173.667 176.600 -0.857 0.000 1.113 459 K CA -1.599 53.504 56.287 -1.972 0.000 0.949 459 K CB 0.162 31.605 32.500 -1.760 0.000 1.365 459 K HN 0.157 nan 8.250 nan 0.000 0.420 460 P HA -0.177 nan 4.420 nan 0.000 0.269 460 P C -0.433 176.752 177.300 -0.192 0.000 1.153 460 P CA 0.639 63.595 63.100 -0.239 0.000 0.754 460 P CB 0.506 32.156 31.700 -0.085 0.000 0.758 461 T N -0.433 114.042 114.554 -0.133 0.000 3.009 461 T HA 0.320 4.667 4.350 -0.004 0.000 0.267 461 T C 0.412 175.068 174.700 -0.072 0.000 0.942 461 T CA 0.311 62.349 62.100 -0.102 0.000 0.883 461 T CB 0.649 69.456 68.868 -0.101 0.000 1.192 461 T HN 0.587 nan 8.240 nan 0.000 0.524 462 G N 0.081 108.839 108.800 -0.070 0.000 2.619 462 G HA2 0.523 4.480 3.960 -0.004 0.000 0.296 462 G HA3 0.523 4.480 3.960 -0.004 0.000 0.296 462 G C 0.116 174.984 174.900 -0.053 0.000 1.334 462 G CA -0.522 44.543 45.100 -0.057 0.000 0.934 462 G HN 0.080 nan 8.290 nan 0.000 0.476 463 E N -0.766 119.405 120.200 -0.049 0.000 2.301 463 E HA -0.266 4.081 4.350 -0.004 0.000 0.224 463 E C 0.990 177.554 176.600 -0.059 0.000 1.092 463 E CA 1.844 58.213 56.400 -0.051 0.000 0.913 463 E CB 0.013 29.676 29.700 -0.062 0.000 0.776 463 E HN 0.467 nan 8.360 nan 0.000 0.465 464 M N -1.952 117.607 119.600 -0.068 0.000 3.053 464 M HA 0.279 4.757 4.480 -0.004 0.000 0.281 464 M C -1.110 175.141 176.300 -0.082 0.000 1.304 464 M CA -0.550 54.706 55.300 -0.074 0.000 0.767 464 M CB 2.198 34.745 32.600 -0.087 0.000 1.730 464 M HN -0.141 nan 8.290 nan 0.000 0.437 465 N N -0.337 118.302 118.700 -0.102 0.000 2.906 465 N HA 0.507 5.244 4.740 -0.004 0.000 0.327 465 N C -1.417 174.000 175.510 -0.155 0.000 1.344 465 N CA -0.850 52.119 53.050 -0.134 0.000 0.823 465 N CB 1.363 39.750 38.487 -0.167 0.000 1.351 465 N HN 0.352 nan 8.380 nan 0.000 0.604 466 I N 2.002 122.457 120.570 -0.191 0.000 2.379 466 I HA 0.127 4.294 4.170 -0.004 0.000 0.290 466 I C 0.932 176.886 176.117 -0.272 0.000 1.063 466 I CA -0.031 61.146 61.300 -0.205 0.000 1.351 466 I CB 0.138 38.022 38.000 -0.193 0.000 1.410 466 I HN 0.555 nan 8.210 nan 0.000 0.505 467 A N 5.179 127.833 122.820 -0.278 0.000 2.567 467 A HA 0.153 4.471 4.320 -0.004 0.000 0.236 467 A C 0.996 178.392 177.584 -0.314 0.000 1.088 467 A CA 0.436 52.275 52.037 -0.329 0.000 0.776 467 A CB 0.246 18.927 19.000 -0.532 0.000 1.033 467 A HN 0.752 nan 8.150 nan 0.000 0.513 468 S N -0.952 114.641 115.700 -0.179 0.000 3.004 468 S HA 0.347 4.815 4.470 -0.004 0.000 0.244 468 S C 0.662 175.330 174.600 0.114 0.000 0.870 468 S CA 0.434 58.572 58.200 -0.105 0.000 1.267 468 S CB -0.774 62.264 63.200 -0.271 0.000 1.208 468 S HN 1.391 nan 8.310 nan 0.000 0.624 469 G N 0.704 109.773 108.800 0.449 0.000 2.624 469 G HA2 0.362 4.320 3.960 -0.004 0.000 0.217 469 G HA3 0.362 4.320 3.960 -0.004 0.000 0.217 469 G C -0.394 174.730 174.900 0.374 0.000 1.506 469 G CA -0.063 45.339 45.100 0.503 0.000 1.072 469 G HN 0.529 nan 8.290 nan 0.000 0.568 470 C N 0.372 119.708 119.300 0.059 0.000 2.281 470 C HA 0.430 4.887 4.460 -0.004 0.000 0.323 470 C C -1.439 173.419 174.990 -0.219 0.000 1.270 470 C CA -0.726 58.284 59.018 -0.013 0.000 1.559 470 C CB 1.878 29.639 27.740 0.035 0.000 2.239 470 C HN 0.448 nan 8.230 nan 0.000 0.488 471 P HA -0.053 nan 4.420 nan 0.000 0.226 471 P C 0.331 177.572 177.300 -0.099 0.000 1.153 471 P CA 1.024 64.159 63.100 0.059 0.000 0.777 471 P CB -0.016 31.804 31.700 0.201 0.000 0.794 472 V N -4.020 115.795 119.914 -0.165 0.000 2.347 472 V HA 0.483 4.601 4.120 -0.004 0.000 0.280 472 V C 0.044 176.050 176.094 -0.147 0.000 1.021 472 V CA -0.372 61.677 62.300 -0.418 0.000 0.847 472 V CB 0.677 32.213 31.823 -0.479 0.000 0.990 472 V HN -0.091 nan 8.190 nan 0.000 0.444 473 F N 4.229 124.054 119.950 -0.209 0.000 1.939 473 F HA 0.651 5.175 4.527 -0.004 0.000 0.225 473 F C 0.172 176.012 175.800 0.066 0.000 1.213 473 F CA 0.324 58.283 58.000 -0.067 0.000 1.303 473 F CB 0.953 39.896 39.000 -0.095 0.000 1.808 473 F HN 0.319 nan 8.300 nan 0.000 0.329 474 V N 2.050 122.017 119.914 0.088 0.000 2.483 474 V HA 0.666 4.784 4.120 -0.004 0.000 0.297 474 V C -0.362 175.770 176.094 0.064 0.000 1.027 474 V CA -1.150 61.115 62.300 -0.058 0.000 0.855 474 V CB 0.722 32.426 31.823 -0.199 0.000 0.995 474 V HN 0.519 nan 8.190 nan 0.000 0.424 475 A N 3.868 126.622 122.820 -0.111 0.000 2.553 475 A HA 0.065 4.382 4.320 -0.004 0.000 0.258 475 A C 1.310 178.822 177.584 -0.121 0.000 1.069 475 A CA 0.273 52.105 52.037 -0.343 0.000 0.767 475 A CB -0.091 18.698 19.000 -0.352 0.000 0.997 475 A HN 0.966 nan 8.150 nan 0.000 0.512 476 Q N 1.591 121.350 119.800 -0.070 0.000 2.290 476 Q HA -0.186 4.152 4.340 -0.004 0.000 0.211 476 Q C 1.408 177.409 176.000 0.002 0.000 0.991 476 Q CA 1.969 57.777 55.803 0.008 0.000 0.893 476 Q CB -0.244 28.511 28.738 0.028 0.000 0.913 476 Q HN 0.833 nan 8.270 nan 0.000 0.428 477 T N -0.567 113.964 114.554 -0.039 0.000 3.215 477 T HA 0.089 4.436 4.350 -0.004 0.000 0.254 477 T C 1.115 175.810 174.700 -0.009 0.000 1.149 477 T CA 0.223 62.308 62.100 -0.025 0.000 1.042 477 T CB 0.193 69.034 68.868 -0.045 0.000 0.966 477 T HN 0.057 nan 8.240 nan 0.000 0.534 478 V N -0.188 119.731 119.914 0.008 0.000 3.251 478 V HA 0.173 4.290 4.120 -0.004 0.000 0.239 478 V C 1.906 178.093 176.094 0.154 0.000 1.332 478 V CA 0.214 62.547 62.300 0.055 0.000 1.224 478 V CB 0.153 31.991 31.823 0.025 0.000 1.004 478 V HN 0.368 nan 8.190 nan 0.000 0.464 479 L N 1.377 122.663 121.223 0.106 0.000 2.012 479 L HA -0.076 4.262 4.340 -0.004 0.000 0.210 479 L C 1.906 178.897 176.870 0.202 0.000 1.073 479 L CA 2.248 57.189 54.840 0.168 0.000 0.748 479 L CB -0.716 41.381 42.059 0.063 0.000 0.891 479 L HN 0.404 nan 8.230 nan 0.000 0.431 480 E N -0.884 119.365 120.200 0.082 0.000 2.489 480 E HA -0.021 4.327 4.350 -0.004 0.000 0.193 480 E C 0.532 177.138 176.600 0.009 0.000 1.057 480 E CA 0.147 56.556 56.400 0.015 0.000 0.866 480 E CB -0.089 29.618 29.700 0.012 0.000 0.916 480 E HN 0.494 nan 8.360 nan 0.000 0.500 481 N N 0.387 119.108 118.700 0.036 0.000 2.295 481 N HA 0.098 4.836 4.740 -0.004 0.000 0.221 481 N C -0.218 175.280 175.510 -0.021 0.000 1.129 481 N CA -0.037 53.017 53.050 0.007 0.000 0.836 481 N CB 1.026 39.523 38.487 0.015 0.000 1.040 481 N HN 0.165 nan 8.380 nan 0.000 0.494 482 G N -1.875 106.896 108.800 -0.048 0.000 2.976 482 G HA2 0.206 4.164 3.960 -0.004 0.000 0.276 482 G HA3 0.206 4.164 3.960 -0.004 0.000 0.276 482 G C 0.263 175.029 174.900 -0.224 0.000 1.207 482 G CA -0.124 44.859 45.100 -0.196 0.000 0.803 482 G HN 0.121 nan 8.290 nan 0.000 0.572 483 T N -2.255 112.075 114.554 -0.372 0.000 3.054 483 T HA 0.142 4.489 4.350 -0.004 0.000 0.255 483 T C 1.243 175.818 174.700 -0.209 0.000 1.035 483 T CA 0.182 62.131 62.100 -0.252 0.000 0.941 483 T CB -0.235 68.497 68.868 -0.228 0.000 1.026 483 T HN 0.282 nan 8.240 nan 0.000 0.533 484 Y N 1.889 122.146 120.300 -0.070 0.000 2.639 484 Y HA 0.164 4.711 4.550 -0.004 0.000 0.289 484 Y C 1.290 177.128 175.900 -0.104 0.000 1.155 484 Y CA -0.002 58.060 58.100 -0.064 0.000 1.379 484 Y CB -0.721 37.711 38.460 -0.047 0.000 0.967 484 Y HN 0.404 nan 8.280 nan 0.000 0.569 485 I N -0.325 120.213 120.570 -0.054 0.000 3.061 485 I HA 0.102 4.270 4.170 -0.004 0.000 0.341 485 I C -0.003 176.052 176.117 -0.103 0.000 1.457 485 I CA -0.420 60.781 61.300 -0.164 0.000 0.921 485 I CB 0.033 37.783 38.000 -0.416 0.000 1.845 485 I HN -0.170 nan 8.210 nan 0.000 0.535 486 K N 1.241 121.613 120.400 -0.047 0.000 2.380 486 K HA 0.042 4.360 4.320 -0.004 0.000 0.267 486 K C 0.298 176.895 176.600 -0.005 0.000 0.990 486 K CA 0.244 56.510 56.287 -0.035 0.000 0.946 486 K CB 0.373 32.852 32.500 -0.034 0.000 0.937 486 K HN 0.232 nan 8.250 nan 0.000 0.491 487 D N 1.053 121.449 120.400 -0.007 0.000 2.978 487 D HA -0.245 4.392 4.640 -0.004 0.000 0.226 487 D C -0.679 175.631 176.300 0.017 0.000 1.189 487 D CA 1.732 55.737 54.000 0.009 0.000 0.810 487 D CB -0.787 40.029 40.800 0.027 0.000 1.096 487 D HN 0.821 nan 8.370 nan 0.000 0.414 488 D N -1.279 119.119 120.400 -0.004 0.000 3.026 488 D HA -0.157 4.481 4.640 -0.004 0.000 0.248 488 D C -1.062 175.258 176.300 0.034 0.000 1.100 488 D CA 1.527 55.525 54.000 -0.002 0.000 0.855 488 D CB -0.884 39.934 40.800 0.030 0.000 1.011 488 D HN 0.448 nan 8.370 nan 0.000 0.423 489 T N -0.501 114.066 114.554 0.023 0.000 3.047 489 T HA 0.596 4.943 4.350 -0.004 0.000 0.340 489 T C 0.104 174.858 174.700 0.090 0.000 1.421 489 T CA -0.675 61.460 62.100 0.057 0.000 1.090 489 T CB 1.114 70.055 68.868 0.121 0.000 1.292 489 T HN 0.673 nan 8.240 nan 0.000 0.480 490 I N -1.023 119.558 120.570 0.019 0.000 2.892 490 I HA 0.969 5.137 4.170 -0.004 0.000 0.306 490 I C -1.760 174.318 176.117 -0.065 0.000 1.078 490 I CA -1.619 59.727 61.300 0.076 0.000 1.032 490 I CB 2.125 40.142 38.000 0.028 0.000 1.229 490 I HN 0.572 nan 8.210 nan 0.000 0.435 491 F N 3.306 123.189 119.950 -0.112 0.000 2.569 491 F HA 0.667 5.192 4.527 -0.004 0.000 0.312 491 F C -0.494 175.236 175.800 -0.118 0.000 1.109 491 F CA -0.620 57.300 58.000 -0.134 0.000 0.919 491 F CB 2.156 41.106 39.000 -0.085 0.000 1.211 491 F HN 0.292 nan 8.300 nan 0.000 0.446 492 I N 2.101 122.686 120.570 0.025 0.000 2.465 492 I HA 0.472 4.639 4.170 -0.004 0.000 0.291 492 I C -0.762 175.377 176.117 0.037 0.000 1.014 492 I CA -0.926 60.380 61.300 0.011 0.000 1.093 492 I CB 2.090 40.071 38.000 -0.032 0.000 1.267 492 I HN 0.458 nan 8.210 nan 0.000 0.431 493 K N 5.522 125.928 120.400 0.011 0.000 2.235 493 K HA 0.688 5.006 4.320 -0.004 0.000 0.266 493 K C -1.475 175.085 176.600 -0.066 0.000 0.980 493 K CA -0.498 55.779 56.287 -0.017 0.000 0.849 493 K CB 1.755 34.264 32.500 0.015 0.000 1.098 493 K HN 0.523 nan 8.250 nan 0.000 0.445 494 V N 6.032 125.844 119.914 -0.170 0.000 2.581 494 V HA 0.502 4.620 4.120 -0.004 0.000 0.303 494 V C -0.301 175.675 176.094 -0.196 0.000 1.041 494 V CA -0.781 61.379 62.300 -0.233 0.000 0.907 494 V CB 1.598 33.166 31.823 -0.425 0.000 0.994 494 V HN 0.728 nan 8.190 nan 0.000 0.442 495 I N 4.151 124.645 120.570 -0.127 0.000 2.503 495 I HA 0.298 4.465 4.170 -0.004 0.000 0.282 495 I C -0.683 175.396 176.117 -0.062 0.000 1.059 495 I CA -0.518 60.751 61.300 -0.052 0.000 1.081 495 I CB 2.111 40.087 38.000 -0.041 0.000 1.210 495 I HN 0.268 nan 8.210 nan 0.000 0.450 496 V N 4.563 124.506 119.914 0.048 0.000 2.267 496 V HA 0.063 4.181 4.120 -0.004 0.000 0.254 496 V C 0.279 176.381 176.094 0.014 0.000 1.144 496 V CA -0.407 61.897 62.300 0.008 0.000 0.992 496 V CB 0.472 32.363 31.823 0.113 0.000 1.199 496 V HN 0.677 nan 8.190 nan 0.000 0.493 497 D N 3.626 124.006 120.400 -0.034 0.000 2.512 497 D HA -0.070 4.568 4.640 -0.004 0.000 0.283 497 D C 1.675 177.978 176.300 0.006 0.000 1.456 497 D CA 0.903 54.893 54.000 -0.017 0.000 1.224 497 D CB 0.594 41.370 40.800 -0.040 0.000 1.140 497 D HN 0.755 nan 8.370 nan 0.000 0.553 498 T N -0.846 113.722 114.554 0.023 0.000 3.043 498 T HA -0.097 4.251 4.350 -0.004 0.000 0.263 498 T C 1.900 176.610 174.700 0.016 0.000 1.094 498 T CA 0.447 62.563 62.100 0.027 0.000 1.127 498 T CB 0.003 68.893 68.868 0.037 0.000 0.905 498 T HN 0.266 nan 8.240 nan 0.000 0.490 499 S N 2.469 118.176 115.700 0.013 0.000 1.931 499 S HA -0.280 4.188 4.470 -0.004 0.000 0.521 499 S C 0.306 174.910 174.600 0.007 0.000 0.931 499 S CA 2.163 60.368 58.200 0.009 0.000 3.252 499 S CB -1.352 61.851 63.200 0.004 0.000 2.277 499 S HN 0.727 nan 8.310 nan 0.000 0.559 500 D N 2.626 123.029 120.400 0.005 0.000 2.483 500 D HA 0.350 4.988 4.640 -0.004 0.000 0.220 500 D C -0.281 176.021 176.300 0.003 0.000 1.173 500 D CA 0.042 54.044 54.000 0.004 0.000 0.964 500 D CB 0.357 41.159 40.800 0.003 0.000 1.046 500 D HN 0.208 nan 8.370 nan 0.000 0.517 501 L N 2.221 123.446 121.223 0.002 0.000 2.393 501 L HA 0.438 4.775 4.340 -0.004 0.000 0.260 501 L C -2.615 174.253 176.870 -0.004 0.000 1.002 501 L CA -1.883 52.956 54.840 -0.002 0.000 0.818 501 L CB 2.539 44.597 42.059 -0.001 0.000 1.369 501 L HN -0.063 nan 8.230 nan 0.000 0.412 502 P HA 0.185 nan 4.420 nan 0.000 0.262 502 P C -1.316 175.978 177.300 -0.010 0.000 1.199 502 P CA 0.259 63.353 63.100 -0.009 0.000 0.763 502 P CB 0.433 32.125 31.700 -0.013 0.000 0.790 503 D N 2.908 123.304 120.400 -0.005 0.000 2.350 503 D HA 0.385 5.023 4.640 -0.004 0.000 0.238 503 D C -1.435 174.863 176.300 -0.003 0.000 0.989 503 D CA -0.918 53.080 54.000 -0.003 0.000 0.921 503 D CB 0.491 41.292 40.800 0.001 0.000 1.297 503 D HN 0.251 nan 8.370 nan 0.000 0.490 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 504 P CB 0.000 31.699 31.700 -0.002 0.000 0.726