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 1flk_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 0.000 0.000 1.165 300 L CA 0.000 54.840 54.840 0.000 0.000 0.813 300 L CB 0.000 42.059 42.059 0.000 0.000 0.961 301 E N -1.208 118.993 120.200 0.000 0.000 1.969 301 E HA -0.183 4.167 4.350 0.000 0.000 0.204 301 E C 1.256 177.856 176.600 0.000 0.000 0.982 301 E CA 1.426 57.826 56.400 0.000 0.000 0.871 301 E CB -0.624 29.076 29.700 0.000 0.000 0.815 301 E HN 0.264 nan 8.360 nan 0.000 0.527 302 S N -0.558 115.142 115.700 0.000 0.000 2.906 302 S HA 0.069 4.539 4.470 0.000 0.000 0.234 302 S C 0.484 175.085 174.600 0.000 0.000 0.973 302 S CA 0.210 58.410 58.200 0.000 0.000 1.036 302 S CB -0.357 62.843 63.200 0.000 0.000 0.798 302 S HN 0.321 nan 8.310 nan 0.000 0.498 303 V N -0.552 119.362 119.914 0.000 0.000 3.392 303 V HA 0.168 4.288 4.120 0.000 0.000 0.294 303 V C 1.510 177.604 176.094 0.000 0.000 1.561 303 V CA -0.056 62.244 62.300 0.000 0.000 1.056 303 V CB 0.423 32.246 31.823 0.000 0.000 0.882 303 V HN 0.280 nan 8.190 nan 0.000 0.440 304 D N 2.024 122.424 120.400 0.000 0.000 2.081 304 D HA -0.150 4.490 4.640 0.000 0.000 0.194 304 D C 1.988 178.288 176.300 0.000 0.000 0.986 304 D CA 1.673 55.673 54.000 0.000 0.000 0.837 304 D CB 0.105 40.905 40.800 0.000 0.000 0.985 304 D HN 0.309 nan 8.370 nan 0.000 0.448 305 K N 0.119 120.519 120.400 0.000 0.000 2.280 305 K HA -0.024 4.296 4.320 0.000 0.000 0.202 305 K C 2.102 178.702 176.600 0.000 0.000 1.047 305 K CA 0.517 56.804 56.287 -0.000 0.000 0.942 305 K CB 0.122 32.622 32.500 -0.000 0.000 0.739 305 K HN 0.036 nan 8.250 nan 0.000 0.457 306 S N 1.398 117.098 115.700 0.000 0.000 2.412 306 S HA -0.046 4.424 4.470 0.000 0.000 0.199 306 S C 0.959 175.560 174.600 0.000 0.000 1.099 306 S CA 0.635 58.835 58.200 0.000 0.000 1.243 306 S CB -0.213 62.987 63.200 0.000 0.000 0.996 306 S HN 0.365 nan 8.310 nan 0.000 0.402 307 A N 0.687 123.507 122.820 0.000 0.000 2.544 307 A HA 0.535 4.855 4.320 0.000 0.000 0.301 307 A C 0.985 178.569 177.584 0.001 0.000 1.368 307 A CA 0.236 52.274 52.037 0.001 0.000 1.045 307 A CB -1.155 17.845 19.000 0.001 0.000 1.129 307 A HN 1.144 nan 8.150 nan 0.000 0.540 308 G N 1.356 110.156 108.800 0.001 0.000 2.234 308 G HA2 -0.170 3.790 3.960 0.000 0.000 0.153 308 G HA3 -0.170 3.790 3.960 0.000 0.000 0.153 308 G C 0.543 175.444 174.900 0.001 0.000 1.013 308 G CA 0.147 45.247 45.100 0.001 0.000 0.712 308 G HN 0.724 nan 8.290 nan 0.000 0.491 309 Q N 1.320 121.120 119.800 0.001 0.000 2.362 309 Q HA 0.255 4.595 4.340 0.000 0.000 0.215 309 Q C 2.279 178.279 176.000 0.000 0.000 0.944 309 Q CA 0.729 56.532 55.803 0.000 0.000 0.964 309 Q CB -0.231 28.507 28.738 0.000 0.000 0.998 309 Q HN 0.916 nan 8.270 nan 0.000 0.488 310 V N -3.531 116.384 119.914 0.001 0.000 2.759 310 V HA -0.068 4.052 4.120 0.000 0.000 0.256 310 V C 2.002 178.097 176.094 0.001 0.000 1.080 310 V CA 1.414 63.715 62.300 0.001 0.000 1.101 310 V CB -0.960 30.864 31.823 0.002 0.000 0.698 310 V HN 0.375 nan 8.190 nan 0.000 0.477 311 A N -0.130 122.690 122.820 0.001 0.000 2.186 311 A HA -0.096 4.224 4.320 0.000 0.000 0.219 311 A C 2.367 179.951 177.584 -0.000 0.000 1.159 311 A CA 1.536 53.573 52.037 0.000 0.000 0.680 311 A CB -0.478 18.522 19.000 0.000 0.000 0.787 311 A HN 0.507 nan 8.150 nan 0.000 0.467 312 R N -0.878 119.622 120.500 -0.000 0.000 2.123 312 R HA -0.015 4.325 4.340 0.000 0.000 0.209 312 R C 1.945 178.244 176.300 -0.001 0.000 1.078 312 R CA 1.064 57.164 56.100 -0.001 0.000 1.028 312 R CB -0.650 29.649 30.300 -0.001 0.000 0.939 312 R HN 0.683 nan 8.270 nan 0.000 0.463 313 N N 0.578 119.278 118.700 0.000 0.000 2.149 313 N HA -0.157 4.583 4.740 0.000 0.000 0.188 313 N C 1.572 177.083 175.510 0.001 0.000 1.019 313 N CA 2.148 55.199 53.050 0.001 0.000 0.857 313 N CB -0.335 38.154 38.487 0.002 0.000 0.997 313 N HN -0.004 nan 8.380 nan 0.000 0.426 314 T N -1.973 112.582 114.554 0.001 0.000 3.007 314 T HA 0.047 4.397 4.350 0.000 0.000 0.270 314 T C 1.571 176.271 174.700 -0.001 0.000 1.107 314 T CA 1.242 63.343 62.100 0.001 0.000 1.118 314 T CB -0.828 68.041 68.868 0.001 0.000 0.889 314 T HN 0.435 nan 8.240 nan 0.000 0.506 315 G N 0.791 109.589 108.800 -0.002 0.000 2.511 315 G HA2 0.035 3.995 3.960 0.000 0.000 0.217 315 G HA3 0.035 3.995 3.960 0.000 0.000 0.217 315 G C 1.359 176.254 174.900 -0.008 0.000 1.133 315 G CA 0.197 45.294 45.100 -0.005 0.000 0.792 315 G HN 0.444 nan 8.290 nan 0.000 0.539 316 L N 0.405 121.624 121.223 -0.006 0.000 2.127 316 L HA 0.138 4.478 4.340 0.000 0.000 0.203 316 L C 2.813 179.678 176.870 -0.009 0.000 1.080 316 L CA 0.560 55.395 54.840 -0.009 0.000 0.768 316 L CB -1.298 40.759 42.059 -0.004 0.000 0.924 316 L HN 0.095 nan 8.230 nan 0.000 0.444 317 L N 0.473 121.696 121.223 -0.001 0.000 1.990 317 L HA -0.223 4.117 4.340 0.000 0.000 0.213 317 L C 2.602 179.471 176.870 -0.001 0.000 1.072 317 L CA 1.750 56.593 54.840 0.006 0.000 0.755 317 L CB -1.347 40.718 42.059 0.010 0.000 0.889 317 L HN 0.369 nan 8.230 nan 0.000 0.432 318 E N -0.404 119.793 120.200 -0.005 0.000 2.058 318 E HA -0.191 4.159 4.350 0.000 0.000 0.194 318 E C 2.198 178.783 176.600 -0.025 0.000 0.997 318 E CA 1.665 58.060 56.400 -0.009 0.000 0.801 318 E CB -0.113 29.583 29.700 -0.007 0.000 0.746 318 E HN 0.436 nan 8.360 nan 0.000 0.450 319 S N 1.061 116.742 115.700 -0.032 0.000 2.356 319 S HA -0.178 4.292 4.470 0.000 0.000 0.223 319 S C 1.920 176.463 174.600 -0.094 0.000 1.032 319 S CA 0.928 59.097 58.200 -0.050 0.000 1.005 319 S CB -0.194 62.981 63.200 -0.041 0.000 0.867 319 S HN 0.193 nan 8.310 nan 0.000 0.449 320 Q N 1.056 120.798 119.800 -0.096 0.000 2.084 320 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 320 Q C 2.266 178.112 176.000 -0.258 0.000 0.978 320 Q CA 0.993 56.683 55.803 -0.189 0.000 0.844 320 Q CB -0.741 27.955 28.738 -0.070 0.000 0.898 320 Q HN 0.499 nan 8.270 nan 0.000 0.426 321 L N 0.164 121.343 121.223 -0.074 0.000 2.083 321 L HA -0.169 4.171 4.340 0.000 0.000 0.209 321 L C 2.519 179.366 176.870 -0.040 0.000 1.083 321 L CA 1.286 56.124 54.840 -0.003 0.000 0.752 321 L CB -0.409 41.663 42.059 0.022 0.000 0.899 321 L HN 0.191 nan 8.230 nan 0.000 0.433 322 S N -0.514 115.148 115.700 -0.063 0.000 2.423 322 S HA -0.143 4.327 4.470 0.000 0.000 0.231 322 S C 2.071 176.627 174.600 -0.074 0.000 1.014 322 S CA 0.928 59.099 58.200 -0.048 0.000 0.965 322 S CB -0.033 63.144 63.200 -0.040 0.000 0.785 322 S HN 0.313 nan 8.310 nan 0.000 0.495 323 R N -0.292 120.109 120.500 -0.166 0.000 2.062 323 R HA -0.014 4.326 4.340 0.000 0.000 0.231 323 R C 2.288 178.509 176.300 -0.132 0.000 1.136 323 R CA 1.660 57.645 56.100 -0.192 0.000 0.948 323 R CB -0.448 29.661 30.300 -0.319 0.000 0.845 323 R HN 0.526 nan 8.270 nan 0.000 0.430 324 H N 0.145 119.212 119.070 -0.005 0.000 2.457 324 H HA -0.074 4.482 4.556 0.000 0.000 0.294 324 H C 1.539 176.859 175.328 -0.013 0.000 1.064 324 H CA 0.858 56.895 56.048 -0.018 0.000 1.330 324 H CB -0.199 29.547 29.762 -0.026 0.000 1.395 324 H HN 0.233 nan 8.280 nan 0.000 0.541 325 D N 0.986 121.437 120.400 0.085 0.000 2.117 325 D HA -0.123 4.517 4.640 0.000 0.000 0.197 325 D C 2.019 178.349 176.300 0.050 0.000 0.987 325 D CA 0.934 54.966 54.000 0.054 0.000 0.829 325 D CB 0.206 41.024 40.800 0.030 0.000 0.961 325 D HN 0.449 nan 8.370 nan 0.000 0.460 326 Q N -0.460 119.366 119.800 0.043 0.000 2.079 326 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 326 Q C 2.226 178.280 176.000 0.090 0.000 0.974 326 Q CA 0.988 56.821 55.803 0.050 0.000 0.840 326 Q CB -0.049 28.708 28.738 0.032 0.000 0.898 326 Q HN 0.263 nan 8.270 nan 0.000 0.430 327 M N 0.512 120.177 119.600 0.109 0.000 2.086 327 M HA -0.179 4.301 4.480 0.000 0.000 0.261 327 M C 1.846 178.261 176.300 0.191 0.000 1.067 327 M CA 1.461 56.872 55.300 0.185 0.000 1.116 327 M CB -0.019 32.648 32.600 0.112 0.000 1.348 327 M HN 0.164 nan 8.290 nan 0.000 0.407 328 L N -0.426 120.830 121.223 0.054 0.000 2.042 328 L HA -0.256 4.084 4.340 0.000 0.000 0.210 328 L C 2.565 179.495 176.870 0.100 0.000 1.076 328 L CA 1.708 56.566 54.840 0.030 0.000 0.749 328 L CB -0.814 41.253 42.059 0.014 0.000 0.893 328 L HN 0.488 nan 8.230 nan 0.000 0.432 329 S N -0.933 114.823 115.700 0.093 0.000 2.338 329 S HA -0.146 4.324 4.470 0.000 0.000 0.218 329 S C 1.941 176.598 174.600 0.093 0.000 1.032 329 S CA 1.109 59.356 58.200 0.079 0.000 0.999 329 S CB -0.963 62.270 63.200 0.057 0.000 0.905 329 S HN 0.154 nan 8.310 nan 0.000 0.439 330 V N 2.617 122.597 119.914 0.110 0.000 2.282 330 V HA -0.263 3.857 4.120 0.000 0.000 0.249 330 V C 2.558 178.687 176.094 0.058 0.000 1.057 330 V CA 2.431 64.774 62.300 0.071 0.000 1.032 330 V CB -1.238 30.624 31.823 0.064 0.000 0.645 330 V HN 0.520 nan 8.190 nan 0.000 0.447 331 H N -0.647 118.436 119.070 0.021 0.000 2.421 331 H HA -0.145 4.411 4.556 0.000 0.000 0.298 331 H C 2.208 177.549 175.328 0.022 0.000 1.087 331 H CA 1.677 57.738 56.048 0.021 0.000 1.330 331 H CB -0.272 29.504 29.762 0.023 0.000 1.388 331 H HN 0.400 nan 8.280 nan 0.000 0.526 332 D N 0.174 120.659 120.400 0.143 0.000 2.144 332 D HA -0.106 4.534 4.640 0.000 0.000 0.199 332 D C 2.039 178.373 176.300 0.058 0.000 0.984 332 D CA 0.825 54.877 54.000 0.086 0.000 0.834 332 D CB -0.054 40.786 40.800 0.067 0.000 0.955 332 D HN 0.363 nan 8.370 nan 0.000 0.465 333 I N 0.314 120.910 120.570 0.044 0.000 2.286 333 I HA -0.163 4.007 4.170 0.000 0.000 0.245 333 I C 2.578 178.702 176.117 0.011 0.000 1.104 333 I CA 0.470 61.784 61.300 0.024 0.000 1.397 333 I CB -0.113 37.895 38.000 0.014 0.000 1.072 333 I HN -0.076 nan 8.210 nan 0.000 0.417 334 R N 1.011 121.507 120.500 -0.007 0.000 2.097 334 R HA -0.172 4.168 4.340 0.000 0.000 0.236 334 R C 2.337 178.638 176.300 0.001 0.000 1.135 334 R CA 1.436 57.518 56.100 -0.030 0.000 0.934 334 R CB -1.128 29.116 30.300 -0.094 0.000 0.846 334 R HN 0.356 nan 8.270 nan 0.000 0.431 335 L N 0.738 121.978 121.223 0.028 0.000 2.051 335 L HA -0.245 4.095 4.340 0.000 0.000 0.214 335 L C 2.807 179.710 176.870 0.055 0.000 1.076 335 L CA 1.547 56.418 54.840 0.052 0.000 0.758 335 L CB -0.737 41.364 42.059 0.070 0.000 0.890 335 L HN 0.278 nan 8.230 nan 0.000 0.433 336 A N 0.105 122.952 122.820 0.045 0.000 1.940 336 A HA -0.265 4.055 4.320 0.000 0.000 0.219 336 A C 1.748 179.358 177.584 0.043 0.000 1.176 336 A CA 2.294 54.358 52.037 0.045 0.000 0.631 336 A CB -0.676 18.346 19.000 0.035 0.000 0.814 336 A HN 0.480 nan 8.150 nan 0.000 0.446 337 D N -1.446 118.970 120.400 0.025 0.000 2.312 337 D HA -0.027 4.613 4.640 0.000 0.000 0.211 337 D C 1.657 177.967 176.300 0.017 0.000 0.964 337 D CA 0.803 54.813 54.000 0.016 0.000 0.877 337 D CB -0.148 40.649 40.800 -0.004 0.000 0.924 337 D HN 0.342 nan 8.370 nan 0.000 0.515 338 M N 0.548 120.165 119.600 0.029 0.000 2.132 338 M HA -0.102 4.378 4.480 0.000 0.000 0.263 338 M C 1.210 177.587 176.300 0.129 0.000 1.065 338 M CA 1.268 56.580 55.300 0.020 0.000 1.122 338 M CB -0.018 32.617 32.600 0.058 0.000 1.365 338 M HN -0.090 nan 8.290 nan 0.000 0.411 339 D N -0.096 120.411 120.400 0.178 0.000 2.103 339 D HA -0.210 4.430 4.640 0.000 0.000 0.190 339 D C 2.012 178.426 176.300 0.190 0.000 0.997 339 D CA 1.242 55.376 54.000 0.222 0.000 0.833 339 D CB -0.491 40.391 40.800 0.137 0.000 0.961 339 D HN 0.229 nan 8.370 nan 0.000 0.447 340 L N 0.963 122.254 121.223 0.114 0.000 1.990 340 L HA -0.219 4.121 4.340 0.000 0.000 0.213 340 L C 2.606 179.532 176.870 0.094 0.000 1.072 340 L CA 1.487 56.382 54.840 0.091 0.000 0.755 340 L CB -0.725 41.366 42.059 0.054 0.000 0.889 340 L HN 0.003 nan 8.230 nan 0.000 0.432 341 R N -0.914 119.618 120.500 0.054 0.000 2.117 341 R HA -0.211 4.129 4.340 0.000 0.000 0.243 341 R C 2.266 178.583 176.300 0.028 0.000 1.143 341 R CA 1.743 57.843 56.100 0.001 0.000 0.968 341 R CB -0.593 29.655 30.300 -0.087 0.000 0.863 341 R HN 0.299 nan 8.270 nan 0.000 0.444 342 F N -0.082 119.899 119.950 0.052 0.000 2.149 342 F HA -0.105 4.422 4.527 0.000 0.000 0.294 342 F C 2.676 178.515 175.800 0.065 0.000 1.095 342 F CA 1.322 59.356 58.000 0.057 0.000 1.276 342 F CB -0.191 38.838 39.000 0.048 0.000 1.023 342 F HN 0.180 nan 8.300 nan 0.000 0.480 343 Q N 0.341 120.309 119.800 0.279 0.000 2.112 343 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 343 Q C 1.994 178.084 176.000 0.151 0.000 0.987 343 Q CA 2.181 58.092 55.803 0.179 0.000 0.858 343 Q CB -0.124 28.699 28.738 0.141 0.000 0.905 343 Q HN 0.299 nan 8.270 nan 0.000 0.420 344 V N 0.614 120.609 119.914 0.135 0.000 2.548 344 V HA -0.189 3.931 4.120 0.000 0.000 0.249 344 V C 2.118 178.295 176.094 0.137 0.000 1.055 344 V CA 1.027 63.394 62.300 0.112 0.000 1.065 344 V CB -0.435 31.439 31.823 0.085 0.000 0.681 344 V HN 0.356 nan 8.190 nan 0.000 0.462 345 L N 0.532 121.855 121.223 0.166 0.000 2.095 345 L HA -0.010 4.330 4.340 0.000 0.000 0.204 345 L C 2.371 179.365 176.870 0.207 0.000 1.080 345 L CA 1.734 56.693 54.840 0.198 0.000 0.759 345 L CB -0.697 41.477 42.059 0.192 0.000 0.914 345 L HN 0.341 nan 8.230 nan 0.000 0.439 346 E N -1.165 119.157 120.200 0.202 0.000 2.204 346 E HA -0.186 4.164 4.350 0.000 0.000 0.195 346 E C 1.433 178.117 176.600 0.140 0.000 0.990 346 E CA 1.513 58.013 56.400 0.167 0.000 0.821 346 E CB -0.190 29.594 29.700 0.140 0.000 0.750 346 E HN 0.649 nan 8.360 nan 0.000 0.477 347 T N -2.281 112.353 114.554 0.133 0.000 3.054 347 T HA 0.445 4.795 4.350 0.000 0.000 0.255 347 T C 0.471 175.220 174.700 0.081 0.000 1.035 347 T CA -0.179 61.988 62.100 0.112 0.000 0.941 347 T CB 0.485 69.426 68.868 0.122 0.000 1.026 347 T HN 0.090 nan 8.240 nan 0.000 0.533 348 A N 1.974 124.841 122.820 0.079 0.000 2.363 348 A HA 0.647 4.967 4.320 0.000 0.000 0.270 348 A C 0.515 177.999 177.584 -0.166 0.000 1.121 348 A CA -0.567 51.459 52.037 -0.017 0.000 0.800 348 A CB 0.305 19.310 19.000 0.009 0.000 1.052 348 A HN 0.680 nan 8.150 nan 0.000 0.493 349 S N 1.018 116.585 115.700 -0.223 0.000 2.503 349 S HA 0.624 5.094 4.470 0.000 0.000 0.301 349 S C -0.792 173.567 174.600 -0.402 0.000 1.087 349 S CA -0.486 57.593 58.200 -0.202 0.000 1.042 349 S CB 0.823 64.015 63.200 -0.014 0.000 1.043 349 S HN 0.533 nan 8.310 nan 0.000 0.489 350 Y N 1.271 121.567 120.300 -0.006 0.000 2.696 350 Y HA 0.282 4.832 4.550 0.000 0.000 0.260 350 Y C 1.089 176.903 175.900 -0.143 0.000 1.165 350 Y CA -0.817 57.191 58.100 -0.154 0.000 1.189 350 Y CB -0.446 37.622 38.460 -0.654 0.000 1.180 350 Y HN 0.915 nan 8.280 nan 0.000 0.538 351 N N -1.522 117.210 118.700 0.054 0.000 2.235 351 N HA 0.345 5.085 4.740 0.000 0.000 0.231 351 N C 1.446 177.019 175.510 0.105 0.000 1.177 351 N CA 0.356 53.437 53.050 0.052 0.000 0.874 351 N CB 0.840 39.351 38.487 0.040 0.000 1.097 351 N HN 0.176 nan 8.380 nan 0.000 0.518 352 G N -0.300 108.606 108.800 0.177 0.000 2.320 352 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 352 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 352 G C 0.082 175.197 174.900 0.359 0.000 1.033 352 G CA 0.445 45.695 45.100 0.251 0.000 0.620 352 G HN 0.242 nan 8.290 nan 0.000 0.517 353 V N 2.436 122.475 119.914 0.209 0.000 3.036 353 V HA 0.827 4.947 4.120 0.000 0.000 0.308 353 V C 0.501 176.574 176.094 -0.035 0.000 1.070 353 V CA -0.164 62.191 62.300 0.091 0.000 1.056 353 V CB 1.833 33.675 31.823 0.033 0.000 1.084 353 V HN 0.714 nan 8.190 nan 0.000 0.471 354 L N 3.579 124.662 121.223 -0.233 0.000 2.549 354 L HA 0.509 4.849 4.340 0.000 0.000 0.259 354 L C -1.964 174.781 176.870 -0.209 0.000 0.934 354 L CA -0.326 54.263 54.840 -0.419 0.000 0.865 354 L CB 2.127 43.400 42.059 -1.310 0.000 1.352 354 L HN 0.473 nan 8.230 nan 0.000 0.410 355 I N 4.050 124.576 120.570 -0.073 0.000 2.411 355 I HA 0.278 4.448 4.170 0.000 0.000 0.284 355 I C -0.807 175.436 176.117 0.210 0.000 1.012 355 I CA -0.294 61.050 61.300 0.073 0.000 1.119 355 I CB 1.471 39.519 38.000 0.080 0.000 1.261 355 I HN 0.662 nan 8.210 nan 0.000 0.448 356 W N 8.010 129.316 121.300 0.009 0.000 2.578 356 W HA 0.522 5.182 4.660 0.000 0.000 0.346 356 W C -0.707 175.775 176.519 -0.061 0.000 1.075 356 W CA -1.168 56.162 57.345 -0.025 0.000 1.233 356 W CB 1.155 30.567 29.460 -0.080 0.000 1.358 356 W HN 0.393 nan 8.180 nan 0.000 0.574 357 K N 5.884 126.054 120.400 -0.383 0.000 2.426 357 K HA 0.536 4.856 4.320 0.000 0.000 0.254 357 K C -1.454 174.555 176.600 -0.985 0.000 0.936 357 K CA -0.563 55.147 56.287 -0.961 0.000 0.801 357 K CB 1.028 33.145 32.500 -0.637 0.000 1.139 357 K HN 0.543 nan 8.250 nan 0.000 0.424 358 I N 5.183 125.153 120.570 -1.001 0.000 2.420 358 I HA 0.360 4.530 4.170 0.000 0.000 0.282 358 I C -0.179 175.697 176.117 -0.401 0.000 1.019 358 I CA -0.773 60.118 61.300 -0.682 0.000 1.130 358 I CB 1.580 39.137 38.000 -0.739 0.000 1.262 358 I HN 0.462 nan 8.210 nan 0.000 0.454 359 R N 3.943 124.292 120.500 -0.252 0.000 2.596 359 R HA 0.449 4.789 4.340 0.000 0.000 0.267 359 R C -0.469 175.788 176.300 -0.072 0.000 1.026 359 R CA -0.831 55.189 56.100 -0.134 0.000 1.087 359 R CB 0.553 30.800 30.300 -0.088 0.000 1.132 359 R HN 0.497 nan 8.270 nan 0.000 0.531 360 D N -0.019 120.369 120.400 -0.020 0.000 2.907 360 D HA -0.225 4.415 4.640 0.000 0.000 0.226 360 D C 0.317 176.620 176.300 0.005 0.000 1.141 360 D CA 0.780 54.779 54.000 -0.002 0.000 0.779 360 D CB -1.538 39.249 40.800 -0.021 0.000 1.095 360 D HN 0.706 nan 8.370 nan 0.000 0.430 361 Y N 0.863 121.118 120.300 -0.074 0.000 2.132 361 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 361 Y C 2.240 178.121 175.900 -0.032 0.000 1.193 361 Y CA 2.774 60.834 58.100 -0.065 0.000 1.157 361 Y CB -0.012 38.412 38.460 -0.060 0.000 0.966 361 Y HN 0.231 nan 8.280 nan 0.000 0.511 362 K N 0.159 120.634 120.400 0.125 0.000 1.973 362 K HA -0.234 4.086 4.320 0.000 0.000 0.212 362 K C 2.477 179.037 176.600 -0.067 0.000 1.047 362 K CA 1.493 57.807 56.287 0.046 0.000 0.937 362 K CB -0.433 32.130 32.500 0.105 0.000 0.721 362 K HN 0.239 nan 8.250 nan 0.000 0.440 363 R N 0.546 121.025 120.500 -0.034 0.000 2.249 363 R HA -0.146 4.194 4.340 0.000 0.000 0.230 363 R C 1.961 178.214 176.300 -0.077 0.000 1.121 363 R CA 1.312 57.387 56.100 -0.041 0.000 0.997 363 R CB 0.024 30.312 30.300 -0.020 0.000 0.867 363 R HN 0.069 nan 8.270 nan 0.000 0.465 364 R N -0.075 120.346 120.500 -0.132 0.000 2.189 364 R HA 0.048 4.388 4.340 0.000 0.000 0.203 364 R C 1.997 178.148 176.300 -0.248 0.000 1.012 364 R CA 0.648 56.650 56.100 -0.163 0.000 1.015 364 R CB 0.046 30.244 30.300 -0.169 0.000 0.938 364 R HN -0.114 nan 8.270 nan 0.000 0.472 365 K N 0.128 120.290 120.400 -0.397 0.000 2.076 365 K HA 0.013 4.333 4.320 0.000 0.000 0.204 365 K C 1.561 178.050 176.600 -0.185 0.000 1.051 365 K CA 1.126 57.152 56.287 -0.434 0.000 0.949 365 K CB 0.190 32.267 32.500 -0.704 0.000 0.726 365 K HN 0.112 nan 8.250 nan 0.000 0.443 366 Q N 0.783 120.507 119.800 -0.127 0.000 2.291 366 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 366 Q C 1.603 177.578 176.000 -0.042 0.000 0.976 366 Q CA 1.213 56.981 55.803 -0.058 0.000 0.875 366 Q CB 0.073 28.790 28.738 -0.035 0.000 0.927 366 Q HN 0.439 nan 8.270 nan 0.000 0.450 367 E N -0.386 119.783 120.200 -0.052 0.000 2.299 367 E HA -0.002 4.348 4.350 0.000 0.000 0.193 367 E C 1.773 178.365 176.600 -0.014 0.000 0.998 367 E CA 0.559 56.943 56.400 -0.027 0.000 0.851 367 E CB 0.113 29.797 29.700 -0.026 0.000 0.795 367 E HN 0.301 nan 8.360 nan 0.000 0.492 368 A N 0.651 123.455 122.820 -0.027 0.000 1.873 368 A HA -0.121 4.199 4.320 0.000 0.000 0.215 368 A C 2.399 179.995 177.584 0.020 0.000 1.186 368 A CA 0.994 53.035 52.037 0.008 0.000 0.616 368 A CB -0.524 18.475 19.000 -0.002 0.000 0.823 368 A HN 0.113 nan 8.150 nan 0.000 0.442 369 V N -0.288 119.628 119.914 0.003 0.000 2.343 369 V HA -0.232 3.888 4.120 0.000 0.000 0.247 369 V C 2.234 178.336 176.094 0.012 0.000 1.051 369 V CA 2.056 64.362 62.300 0.010 0.000 1.036 369 V CB -0.726 31.100 31.823 0.004 0.000 0.654 369 V HN 0.570 nan 8.190 nan 0.000 0.451 370 M N 0.332 119.936 119.600 0.007 0.000 2.608 370 M HA 0.313 4.793 4.480 0.000 0.000 0.224 370 M C 1.293 177.601 176.300 0.014 0.000 1.204 370 M CA 0.521 55.826 55.300 0.009 0.000 0.984 370 M CB -0.103 32.499 32.600 0.004 0.000 1.691 370 M HN 0.434 nan 8.290 nan 0.000 0.469 371 G N 1.649 110.462 108.800 0.021 0.000 2.422 371 G HA2 -0.294 3.666 3.960 0.000 0.000 0.301 371 G HA3 -0.294 3.666 3.960 0.000 0.000 0.301 371 G C 0.750 175.666 174.900 0.026 0.000 0.981 371 G CA 0.623 45.740 45.100 0.030 0.000 0.994 371 G HN 0.564 nan 8.290 nan 0.000 0.514 372 K N -1.003 119.409 120.400 0.020 0.000 2.352 372 K HA 0.159 4.479 4.320 0.000 0.000 0.194 372 K C 0.355 176.968 176.600 0.023 0.000 1.038 372 K CA 0.994 57.292 56.287 0.017 0.000 1.023 372 K CB 0.632 33.137 32.500 0.008 0.000 0.840 372 K HN 0.304 nan 8.250 nan 0.000 0.519 373 T N 0.727 115.298 114.554 0.029 0.000 4.058 373 T HA 0.150 4.500 4.350 0.000 0.000 0.297 373 T C 0.588 175.316 174.700 0.047 0.000 0.675 373 T CA -0.365 61.757 62.100 0.036 0.000 0.974 373 T CB 0.447 69.329 68.868 0.024 0.000 1.115 373 T HN -0.057 nan 8.240 nan 0.000 0.480 374 L N 0.836 122.109 121.223 0.084 0.000 2.131 374 L HA 0.025 4.365 4.340 0.000 0.000 0.210 374 L C 1.459 178.407 176.870 0.130 0.000 1.092 374 L CA 0.888 55.824 54.840 0.161 0.000 0.759 374 L CB -0.379 41.823 42.059 0.239 0.000 0.903 374 L HN 0.642 nan 8.230 nan 0.000 0.435 375 S N -1.252 114.399 115.700 -0.081 0.000 2.661 375 S HA 0.771 5.241 4.470 0.000 0.000 0.285 375 S C -0.839 173.656 174.600 -0.174 0.000 1.138 375 S CA -0.899 57.043 58.200 -0.431 0.000 0.855 375 S CB 2.407 64.956 63.200 -1.085 0.000 1.136 375 S HN 0.029 nan 8.310 nan 0.000 0.484 376 L N 1.020 122.134 121.223 -0.182 0.000 2.401 376 L HA 0.592 4.932 4.340 0.000 0.000 0.266 376 L C -1.668 175.218 176.870 0.026 0.000 0.991 376 L CA -0.780 54.124 54.840 0.107 0.000 0.818 376 L CB 1.792 44.016 42.059 0.275 0.000 1.321 376 L HN 0.728 nan 8.230 nan 0.000 0.413 377 Y N 0.073 120.354 120.300 -0.032 0.000 2.487 377 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 377 Y C 0.681 176.143 175.900 -0.729 0.000 1.076 377 Y CA -0.600 57.320 58.100 -0.299 0.000 1.115 377 Y CB 2.201 40.534 38.460 -0.211 0.000 1.235 377 Y HN 0.600 nan 8.280 nan 0.000 0.468 378 S N 1.871 116.918 115.700 -1.088 0.000 2.707 378 S HA 0.301 4.771 4.470 0.000 0.000 0.276 378 S C -0.430 173.787 174.600 -0.637 0.000 1.179 378 S CA -1.090 56.104 58.200 -1.677 0.000 0.992 378 S CB 0.998 63.124 63.200 -1.789 0.000 1.030 378 S HN 0.642 nan 8.310 nan 0.000 0.554 379 Q N 0.051 119.562 119.800 -0.481 0.000 2.392 379 Q HA 0.350 4.690 4.340 0.000 0.000 0.262 379 Q C -2.768 173.182 176.000 -0.083 0.000 1.003 379 Q CA -1.343 54.366 55.803 -0.157 0.000 0.888 379 Q CB -0.741 27.971 28.738 -0.042 0.000 1.260 379 Q HN 0.345 nan 8.270 nan 0.000 0.435 380 P HA 0.192 nan 4.420 nan 0.000 0.272 380 P C -1.024 176.319 177.300 0.071 0.000 1.240 380 P CA -0.045 63.041 63.100 -0.023 0.000 0.791 380 P CB 0.288 31.947 31.700 -0.068 0.000 0.978 381 F N -1.171 118.549 119.950 -0.383 0.000 2.741 381 F HA 0.699 5.226 4.527 0.000 0.000 0.313 381 F C -1.863 173.590 175.800 -0.578 0.000 1.153 381 F CA -1.218 56.590 58.000 -0.321 0.000 0.931 381 F CB 0.600 39.506 39.000 -0.155 0.000 1.335 381 F HN 0.212 nan 8.300 nan 0.000 0.460 382 Y N -0.860 119.301 120.300 -0.231 0.000 2.698 382 Y HA 0.558 5.108 4.550 0.000 0.000 0.332 382 Y C 1.155 177.012 175.900 -0.072 0.000 1.119 382 Y CA -0.469 57.511 58.100 -0.200 0.000 1.109 382 Y CB 1.552 39.970 38.460 -0.070 0.000 1.308 382 Y HN 0.734 nan 8.280 nan 0.000 0.499 383 T N -2.968 111.683 114.554 0.163 0.000 3.014 383 T HA 0.583 4.933 4.350 0.000 0.000 0.250 383 T C 0.537 175.286 174.700 0.081 0.000 1.060 383 T CA 0.470 62.654 62.100 0.141 0.000 1.040 383 T CB 0.132 69.113 68.868 0.187 0.000 0.971 383 T HN 0.917 nan 8.240 nan 0.000 0.497 384 G N -1.121 107.725 108.800 0.077 0.000 2.600 384 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 384 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 384 G C -0.602 174.228 174.900 -0.116 0.000 1.408 384 G CA -0.850 44.227 45.100 -0.038 0.000 0.782 384 G HN 0.011 nan 8.290 nan 0.000 0.482 385 Y N -0.866 119.294 120.300 -0.234 0.000 2.274 385 Y HA 0.046 4.596 4.550 0.000 0.000 0.290 385 Y C 1.547 176.879 175.900 -0.945 0.000 1.145 385 Y CA 1.709 59.406 58.100 -0.671 0.000 1.203 385 Y CB 0.044 37.950 38.460 -0.922 0.000 0.984 385 Y HN 0.327 nan 8.280 nan 0.000 0.533 386 F N -1.239 118.625 119.950 -0.145 0.000 2.815 386 F HA 0.346 4.873 4.527 0.000 0.000 0.335 386 F C 1.069 176.794 175.800 -0.125 0.000 1.179 386 F CA -0.582 57.218 58.000 -0.334 0.000 1.204 386 F CB 0.100 38.888 39.000 -0.355 0.000 1.050 386 F HN -0.168 nan 8.300 nan 0.000 0.510 387 G N -0.815 108.025 108.800 0.066 0.000 2.543 387 G HA2 0.246 4.206 3.960 0.000 0.000 0.267 387 G HA3 0.246 4.206 3.960 0.000 0.000 0.267 387 G C -0.998 173.950 174.900 0.081 0.000 1.406 387 G CA -0.462 44.621 45.100 -0.028 0.000 1.048 387 G HN 0.039 nan 8.290 nan 0.000 0.548 388 Y N 0.238 120.608 120.300 0.116 0.000 2.717 388 Y HA 0.162 4.712 4.550 0.000 0.000 0.330 388 Y C 1.098 177.006 175.900 0.014 0.000 1.217 388 Y CA 0.347 58.519 58.100 0.120 0.000 1.506 388 Y CB 0.467 39.052 38.460 0.209 0.000 1.268 388 Y HN 0.320 nan 8.280 nan 0.000 0.561 389 K N 4.044 124.499 120.400 0.091 0.000 2.143 389 K HA 0.654 4.974 4.320 0.000 0.000 0.272 389 K C -0.761 175.585 176.600 -0.424 0.000 1.001 389 K CA -0.254 55.801 56.287 -0.387 0.000 0.915 389 K CB 0.629 33.018 32.500 -0.185 0.000 1.047 389 K HN 0.856 nan 8.250 nan 0.000 0.458 390 M N 1.649 120.827 119.600 -0.703 0.000 3.637 390 M HA 0.434 4.914 4.480 0.000 0.000 0.416 390 M C -1.195 174.878 176.300 -0.379 0.000 1.833 390 M CA -0.782 54.136 55.300 -0.635 0.000 0.775 390 M CB 1.649 33.729 32.600 -0.867 0.000 2.841 390 M HN 0.987 nan 8.290 nan 0.000 0.449 391 C N -0.276 118.990 119.300 -0.056 0.000 2.639 391 C HA 0.688 5.148 4.460 0.000 0.000 0.272 391 C C -1.981 173.117 174.990 0.180 0.000 1.209 391 C CA -0.685 58.474 59.018 0.234 0.000 1.228 391 C CB -0.034 27.700 27.740 -0.010 0.000 1.226 391 C HN 1.420 nan 8.230 nan 0.000 0.475 392 A N 1.540 124.369 122.820 0.016 0.000 2.423 392 A HA 0.975 5.295 4.320 0.000 0.000 0.304 392 A C -0.726 176.756 177.584 -0.171 0.000 1.104 392 A CA -0.591 51.456 52.037 0.018 0.000 0.757 392 A CB 1.633 20.671 19.000 0.064 0.000 1.313 392 A HN 1.217 nan 8.150 nan 0.000 0.423 393 R N 0.522 120.962 120.500 -0.100 0.000 2.670 393 R HA 0.709 5.049 4.340 0.000 0.000 0.289 393 R C -1.807 174.435 176.300 -0.096 0.000 0.965 393 R CA -0.378 55.544 56.100 -0.297 0.000 0.899 393 R CB 1.955 32.030 30.300 -0.375 0.000 1.173 393 R HN 0.670 nan 8.270 nan 0.000 0.456 394 V N 4.135 123.942 119.914 -0.177 0.000 3.040 394 V HA 0.584 4.704 4.120 0.000 0.000 0.312 394 V C -1.869 174.054 176.094 -0.285 0.000 1.115 394 V CA -0.631 61.636 62.300 -0.055 0.000 0.998 394 V CB 2.283 34.188 31.823 0.137 0.000 1.042 394 V HN 0.789 nan 8.190 nan 0.000 0.433 395 Y N 4.992 125.324 120.300 0.054 0.000 2.333 395 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 395 Y C 0.764 176.689 175.900 0.042 0.000 1.033 395 Y CA -0.553 57.581 58.100 0.057 0.000 1.224 395 Y CB 1.760 40.277 38.460 0.095 0.000 1.120 395 Y HN 0.451 nan 8.280 nan 0.000 0.457 396 L N 1.529 122.814 121.223 0.104 0.000 2.191 396 L HA -0.158 4.182 4.340 0.000 0.000 0.212 396 L C 1.084 177.998 176.870 0.073 0.000 1.103 396 L CA 1.317 56.178 54.840 0.035 0.000 0.769 396 L CB 0.040 41.995 42.059 -0.173 0.000 0.908 396 L HN 0.572 nan 8.230 nan 0.000 0.438 397 N N 0.201 118.960 118.700 0.099 0.000 2.635 397 N HA 0.208 4.948 4.740 0.000 0.000 0.307 397 N C 0.334 175.916 175.510 0.120 0.000 1.433 397 N CA 0.545 53.651 53.050 0.093 0.000 0.973 397 N CB 0.134 38.653 38.487 0.054 0.000 1.304 397 N HN 0.275 nan 8.380 nan 0.000 0.507 398 G N 1.044 109.940 108.800 0.160 0.000 2.791 398 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 398 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 398 G C -0.719 174.192 174.900 0.019 0.000 1.380 398 G CA 0.240 45.417 45.100 0.128 0.000 0.904 398 G HN 0.612 nan 8.290 nan 0.000 0.563 399 D N -2.400 117.954 120.400 -0.076 0.000 2.728 399 D HA 0.643 5.283 4.640 0.000 0.000 0.249 399 D C 0.704 176.940 176.300 -0.107 0.000 1.225 399 D CA 1.626 55.498 54.000 -0.212 0.000 0.748 399 D CB 0.691 41.062 40.800 -0.714 0.000 1.326 399 D HN 2.146 nan 8.370 nan 0.000 0.426 400 G N 1.244 109.988 108.800 -0.093 0.000 2.550 400 G HA2 -0.318 3.642 3.960 0.000 0.000 0.277 400 G HA3 -0.318 3.642 3.960 0.000 0.000 0.277 400 G C 0.980 175.877 174.900 -0.005 0.000 1.190 400 G CA 0.518 45.594 45.100 -0.041 0.000 0.971 400 G HN 0.519 nan 8.290 nan 0.000 0.559 401 M N 1.611 121.216 119.600 0.008 0.000 2.374 401 M HA 0.072 4.552 4.480 0.000 0.000 0.264 401 M C 2.606 178.942 176.300 0.060 0.000 1.067 401 M CA 1.925 57.239 55.300 0.023 0.000 1.103 401 M CB -1.368 31.239 32.600 0.013 0.000 1.402 401 M HN 0.904 nan 8.290 nan 0.000 0.444 402 G N -0.691 108.144 108.800 0.059 0.000 3.284 402 G HA2 0.009 3.969 3.960 0.000 0.000 0.236 402 G HA3 0.009 3.969 3.960 0.000 0.000 0.236 402 G C 0.579 175.585 174.900 0.176 0.000 1.158 402 G CA -0.353 44.855 45.100 0.181 0.000 0.774 402 G HN 0.351 nan 8.290 nan 0.000 0.545 403 K N 0.605 121.054 120.400 0.082 0.000 2.448 403 K HA 0.337 4.657 4.320 0.000 0.000 0.278 403 K C 1.524 178.160 176.600 0.059 0.000 1.009 403 K CA 0.790 57.109 56.287 0.053 0.000 0.995 403 K CB 0.122 32.629 32.500 0.011 0.000 0.917 403 K HN 0.243 nan 8.250 nan 0.000 0.481 404 G N 2.377 111.211 108.800 0.056 0.000 2.220 404 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 404 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 404 G C 0.595 175.512 174.900 0.027 0.000 0.977 404 G CA 1.163 46.287 45.100 0.040 0.000 0.634 404 G HN 0.824 nan 8.290 nan 0.000 0.539 405 T N -4.516 110.054 114.554 0.027 0.000 3.087 405 T HA 0.489 4.839 4.350 0.000 0.000 0.283 405 T C 0.387 174.971 174.700 -0.194 0.000 0.956 405 T CA 0.548 62.602 62.100 -0.076 0.000 0.894 405 T CB 0.680 69.480 68.868 -0.114 0.000 1.160 405 T HN 0.560 nan 8.240 nan 0.000 0.532 406 H N -0.252 118.845 119.070 0.046 0.000 2.959 406 H HA 0.660 5.216 4.556 0.000 0.000 0.296 406 H C -1.629 173.749 175.328 0.084 0.000 1.421 406 H CA -0.930 55.150 56.048 0.054 0.000 1.206 406 H CB 1.948 31.735 29.762 0.043 0.000 1.891 406 H HN 0.160 nan 8.280 nan 0.000 0.573 407 L N 0.918 122.311 121.223 0.282 0.000 2.322 407 L HA 0.421 4.761 4.340 0.000 0.000 0.281 407 L C -0.677 176.293 176.870 0.167 0.000 1.014 407 L CA -0.147 54.822 54.840 0.214 0.000 0.815 407 L CB 1.466 43.652 42.059 0.212 0.000 1.247 407 L HN 0.387 nan 8.230 nan 0.000 0.421 408 S N 6.478 122.258 115.700 0.134 0.000 2.457 408 S HA 0.628 5.098 4.470 0.000 0.000 0.289 408 S C -0.819 173.676 174.600 -0.175 0.000 1.163 408 S CA -0.563 57.631 58.200 -0.010 0.000 1.078 408 S CB 1.134 64.464 63.200 0.217 0.000 0.987 408 S HN 0.613 nan 8.310 nan 0.000 0.482 409 L N 4.533 125.401 121.223 -0.591 0.000 2.446 409 L HA 0.564 4.904 4.340 0.000 0.000 0.268 409 L C -1.953 174.464 176.870 -0.754 0.000 0.975 409 L CA -0.356 54.133 54.840 -0.585 0.000 0.848 409 L CB 0.666 42.285 42.059 -0.734 0.000 1.225 409 L HN 0.615 nan 8.230 nan 0.000 0.410 410 F N 4.082 124.032 119.950 0.000 0.000 2.523 410 F HA 0.448 4.975 4.527 0.000 0.000 0.329 410 F C -0.283 175.611 175.800 0.155 0.000 1.061 410 F CA -0.717 57.320 58.000 0.061 0.000 0.967 410 F CB 1.798 40.825 39.000 0.045 0.000 1.218 410 F HN 0.305 nan 8.300 nan 0.000 0.480 411 F N 2.575 122.670 119.950 0.242 0.000 2.375 411 F HA 0.608 5.135 4.527 0.000 0.000 0.361 411 F C -0.920 174.899 175.800 0.032 0.000 1.117 411 F CA -1.416 56.679 58.000 0.158 0.000 1.037 411 F CB 0.649 39.826 39.000 0.294 0.000 1.192 411 F HN 0.057 nan 8.300 nan 0.000 0.452 412 V N 7.842 127.579 119.914 -0.295 0.000 2.350 412 V HA 0.280 4.400 4.120 0.000 0.000 0.276 412 V C 0.465 176.185 176.094 -0.623 0.000 1.028 412 V CA -0.686 61.381 62.300 -0.388 0.000 0.860 412 V CB 1.381 33.111 31.823 -0.155 0.000 0.990 412 V HN 0.522 nan 8.190 nan 0.000 0.453 413 I N 6.488 126.669 120.570 -0.648 0.000 2.293 413 I HA 0.183 4.353 4.170 0.000 0.000 0.299 413 I C 0.603 176.544 176.117 -0.292 0.000 1.153 413 I CA 0.219 61.184 61.300 -0.558 0.000 1.302 413 I CB 0.151 37.847 38.000 -0.507 0.000 1.460 413 I HN 0.558 nan 8.210 nan 0.000 0.552 414 M N 4.665 124.118 119.600 -0.245 0.000 2.113 414 M HA 0.191 4.671 4.480 0.000 0.000 0.288 414 M C 0.810 177.086 176.300 -0.041 0.000 1.225 414 M CA 0.072 55.288 55.300 -0.139 0.000 1.148 414 M CB 0.279 32.793 32.600 -0.142 0.000 1.388 414 M HN 0.424 nan 8.290 nan 0.000 0.469 415 R N 0.804 121.292 120.500 -0.020 0.000 2.220 415 R HA 0.311 4.651 4.340 0.000 0.000 0.340 415 R C -0.208 176.150 176.300 0.096 0.000 1.076 415 R CA -0.235 55.887 56.100 0.037 0.000 0.920 415 R CB 0.004 30.305 30.300 0.001 0.000 1.062 415 R HN 0.847 nan 8.270 nan 0.000 0.469 416 G N 1.931 110.841 108.800 0.184 0.000 2.606 416 G HA2 -0.062 3.898 3.960 0.000 0.000 0.252 416 G HA3 -0.062 3.898 3.960 0.000 0.000 0.252 416 G C 0.298 175.342 174.900 0.241 0.000 1.206 416 G CA -0.456 44.798 45.100 0.257 0.000 0.861 416 G HN 0.784 nan 8.290 nan 0.000 0.561 417 E N -0.534 119.856 120.200 0.317 0.000 2.299 417 E HA -0.013 4.337 4.350 0.000 0.000 0.193 417 E C 0.725 177.337 176.600 0.020 0.000 0.998 417 E CA 0.881 57.395 56.400 0.191 0.000 0.851 417 E CB -0.076 29.794 29.700 0.284 0.000 0.795 417 E HN 0.535 nan 8.360 nan 0.000 0.492 418 Y N 1.068 121.463 120.300 0.159 0.000 2.625 418 Y HA 0.237 4.787 4.550 0.000 0.000 0.285 418 Y C -0.403 175.579 175.900 0.137 0.000 1.168 418 Y CA -0.705 57.471 58.100 0.127 0.000 1.250 418 Y CB 0.115 38.669 38.460 0.157 0.000 1.130 418 Y HN -0.107 nan 8.280 nan 0.000 0.526 419 D N 0.415 120.959 120.400 0.241 0.000 2.390 419 D HA 0.416 5.056 4.640 0.000 0.000 0.249 419 D C 1.070 177.495 176.300 0.209 0.000 1.144 419 D CA 0.910 55.095 54.000 0.309 0.000 0.880 419 D CB 1.612 42.608 40.800 0.326 0.000 1.182 419 D HN 0.286 nan 8.370 nan 0.000 0.451 420 A N 1.749 124.721 122.820 0.253 0.000 3.626 420 A HA -0.153 4.167 4.320 0.000 0.000 0.190 420 A C 1.020 178.680 177.584 0.127 0.000 1.039 420 A CA -0.162 51.974 52.037 0.165 0.000 2.162 420 A CB -1.386 17.659 19.000 0.075 0.000 0.454 420 A HN 0.448 nan 8.150 nan 0.000 0.586 421 L N 0.407 121.695 121.223 0.107 0.000 2.693 421 L HA 0.384 4.724 4.340 0.000 0.000 0.235 421 L C -0.038 176.839 176.870 0.011 0.000 1.127 421 L CA -0.031 54.841 54.840 0.054 0.000 0.914 421 L CB 0.223 42.307 42.059 0.042 0.000 1.193 421 L HN 0.314 nan 8.230 nan 0.000 0.502 422 L N -0.324 120.899 121.223 0.000 0.000 2.358 422 L HA 0.512 4.852 4.340 0.000 0.000 0.268 422 L C -2.168 174.565 176.870 -0.229 0.000 1.032 422 L CA -1.651 53.069 54.840 -0.200 0.000 0.805 422 L CB -0.260 41.556 42.059 -0.406 0.000 1.253 422 L HN -0.242 nan 8.230 nan 0.000 0.452 423 P HA 0.307 nan 4.420 nan 0.000 0.284 423 P C -1.497 175.585 177.300 -0.364 0.000 1.253 423 P CA -0.273 62.714 63.100 -0.187 0.000 0.800 423 P CB 0.521 32.163 31.700 -0.097 0.000 0.961 424 W N 2.508 123.900 121.300 0.154 0.000 2.962 424 W HA 0.435 5.095 4.660 0.000 0.000 0.341 424 W C -1.771 174.813 176.519 0.108 0.000 1.155 424 W CA -1.430 56.007 57.345 0.153 0.000 1.165 424 W CB 0.506 30.055 29.460 0.149 0.000 1.435 424 W HN 0.298 nan 8.180 nan 0.000 0.546 425 P HA 0.176 nan 4.420 nan 0.000 0.276 425 P C -0.760 176.840 177.300 0.500 0.000 1.244 425 P CA -0.334 63.132 63.100 0.609 0.000 0.801 425 P CB 0.705 32.643 31.700 0.396 0.000 1.006 426 F N 1.886 122.136 119.950 0.500 0.000 2.629 426 F HA -0.022 4.505 4.527 0.000 0.000 0.369 426 F C 1.338 177.153 175.800 0.025 0.000 1.125 426 F CA 0.671 58.645 58.000 -0.044 0.000 1.330 426 F CB 0.522 39.547 39.000 0.042 0.000 1.071 426 F HN 0.426 nan 8.300 nan 0.000 0.595 427 K N 3.168 123.407 120.400 -0.269 0.000 2.684 427 K HA 0.211 4.531 4.320 0.000 0.000 0.189 427 K C -0.779 175.755 176.600 -0.110 0.000 1.154 427 K CA -0.551 55.713 56.287 -0.040 0.000 1.109 427 K CB 0.210 32.687 32.500 -0.039 0.000 0.826 427 K HN 0.390 nan 8.250 nan 0.000 0.501 428 Q N 2.663 122.297 119.800 -0.277 0.000 2.288 428 Q HA 0.147 4.487 4.340 0.000 0.000 0.258 428 Q C -0.332 175.749 176.000 0.136 0.000 0.957 428 Q CA 0.102 55.859 55.803 -0.078 0.000 0.919 428 Q CB 1.736 30.373 28.738 -0.167 0.000 1.185 428 Q HN 0.255 nan 8.270 nan 0.000 0.408 429 K N 1.008 121.410 120.400 0.003 0.000 2.402 429 K HA 0.175 4.495 4.320 0.000 0.000 0.265 429 K C -0.646 175.841 176.600 -0.189 0.000 0.978 429 K CA -0.044 56.195 56.287 -0.080 0.000 0.913 429 K CB 0.522 32.978 32.500 -0.072 0.000 0.954 429 K HN 0.351 nan 8.250 nan 0.000 0.511 430 V N 1.032 120.665 119.914 -0.468 0.000 3.078 430 V HA 0.380 4.500 4.120 0.000 0.000 0.311 430 V C -1.017 174.741 176.094 -0.560 0.000 1.138 430 V CA -0.809 61.080 62.300 -0.685 0.000 1.007 430 V CB 2.546 33.593 31.823 -1.293 0.000 1.045 430 V HN 0.926 nan 8.190 nan 0.000 0.432 431 T N 4.509 118.828 114.554 -0.391 0.000 3.186 431 T HA 0.452 4.802 4.350 0.000 0.000 0.320 431 T C -0.923 173.707 174.700 -0.118 0.000 0.955 431 T CA -0.333 61.664 62.100 -0.171 0.000 1.030 431 T CB 0.587 69.405 68.868 -0.083 0.000 1.013 431 T HN 0.659 nan 8.240 nan 0.000 0.454 432 L N 3.490 124.701 121.223 -0.019 0.000 2.296 432 L HA 0.938 5.278 4.340 0.000 0.000 0.286 432 L C -0.510 176.479 176.870 0.199 0.000 1.023 432 L CA -0.970 53.858 54.840 -0.021 0.000 0.812 432 L CB 1.366 43.331 42.059 -0.157 0.000 1.223 432 L HN 0.730 nan 8.230 nan 0.000 0.421 433 M N 3.254 122.952 119.600 0.165 0.000 2.631 433 M HA 0.624 5.104 4.480 0.000 0.000 0.288 433 M C -2.053 174.392 176.300 0.242 0.000 1.260 433 M CA -0.906 54.575 55.300 0.301 0.000 0.842 433 M CB 2.648 35.357 32.600 0.180 0.000 1.743 433 M HN 0.555 nan 8.290 nan 0.000 0.461 434 L N 2.688 124.057 121.223 0.243 0.000 2.280 434 L HA 0.525 4.865 4.340 0.000 0.000 0.287 434 L C -1.126 175.800 176.870 0.094 0.000 1.023 434 L CA -0.446 54.465 54.840 0.118 0.000 0.819 434 L CB 1.558 43.614 42.059 -0.006 0.000 1.212 434 L HN 0.765 nan 8.230 nan 0.000 0.420 435 M N 3.400 123.062 119.600 0.104 0.000 2.188 435 M HA 0.153 4.633 4.480 0.000 0.000 0.354 435 M C -0.272 176.226 176.300 0.329 0.000 1.342 435 M CA -0.128 55.216 55.300 0.073 0.000 1.117 435 M CB 0.175 32.741 32.600 -0.058 0.000 1.670 435 M HN 0.560 nan 8.290 nan 0.000 0.466 436 D N 3.066 123.793 120.400 0.545 0.000 2.339 436 D HA 0.132 4.772 4.640 0.000 0.000 0.241 436 D C -0.142 176.276 176.300 0.196 0.000 1.183 436 D CA -0.009 54.287 54.000 0.494 0.000 0.859 436 D CB 0.685 41.780 40.800 0.490 0.000 1.067 436 D HN 0.522 nan 8.370 nan 0.000 0.484 437 Q N 2.916 122.749 119.800 0.055 0.000 2.296 437 Q HA 0.272 4.612 4.340 0.000 0.000 0.273 437 Q C 0.394 176.363 176.000 -0.052 0.000 0.900 437 Q CA -0.521 55.278 55.803 -0.008 0.000 0.993 437 Q CB 1.049 29.783 28.738 -0.007 0.000 1.132 437 Q HN 0.487 nan 8.270 nan 0.000 0.439 438 G N -0.606 108.152 108.800 -0.070 0.000 2.434 438 G HA2 0.207 4.167 3.960 0.000 0.000 0.330 438 G HA3 0.207 4.167 3.960 0.000 0.000 0.330 438 G C 0.621 175.487 174.900 -0.058 0.000 1.155 438 G CA -0.521 44.523 45.100 -0.094 0.000 0.917 438 G HN 0.126 nan 8.290 nan 0.000 0.493 439 S N -0.315 115.350 115.700 -0.057 0.000 2.455 439 S HA -0.218 4.252 4.470 0.000 0.000 0.252 439 S C 1.605 176.183 174.600 -0.036 0.000 1.075 439 S CA 2.204 60.379 58.200 -0.043 0.000 1.038 439 S CB -0.147 63.027 63.200 -0.043 0.000 0.835 439 S HN 1.017 nan 8.310 nan 0.000 0.482 440 S N -1.500 114.174 115.700 -0.044 0.000 4.266 440 S HA 0.118 4.588 4.470 0.000 0.000 0.082 440 S C 0.124 174.683 174.600 -0.068 0.000 0.850 440 S CA -0.527 57.648 58.200 -0.041 0.000 0.971 440 S CB -0.141 63.037 63.200 -0.036 0.000 0.764 440 S HN 0.435 nan 8.310 nan 0.000 0.752 441 R N 1.367 121.818 120.500 -0.082 0.000 3.038 441 R HA 0.353 4.693 4.340 0.000 0.000 0.263 441 R C 0.359 176.556 176.300 -0.172 0.000 1.208 441 R CA -0.141 55.895 56.100 -0.108 0.000 1.116 441 R CB 0.239 30.462 30.300 -0.128 0.000 1.045 441 R HN 0.397 nan 8.270 nan 0.000 0.549 442 R N 0.528 120.930 120.500 -0.164 0.000 2.832 442 R HA 0.329 4.669 4.340 0.000 0.000 0.271 442 R C -0.815 175.418 176.300 -0.111 0.000 0.996 442 R CA -0.585 55.338 56.100 -0.295 0.000 0.977 442 R CB 0.833 31.040 30.300 -0.155 0.000 1.168 442 R HN 0.625 nan 8.270 nan 0.000 0.482 443 H N 1.259 120.408 119.070 0.132 0.000 2.499 443 H HA 0.433 4.989 4.556 0.000 0.000 0.352 443 H C -0.106 175.252 175.328 0.051 0.000 1.237 443 H CA -0.929 55.209 56.048 0.151 0.000 1.343 443 H CB 1.028 30.850 29.762 0.100 0.000 1.578 443 H HN 0.326 nan 8.280 nan 0.000 0.577 444 L N 1.257 122.530 121.223 0.083 0.000 2.276 444 L HA 0.488 4.828 4.340 0.000 0.000 0.286 444 L C 0.817 177.678 176.870 -0.015 0.000 1.024 444 L CA -0.407 54.386 54.840 -0.079 0.000 0.826 444 L CB 1.229 43.117 42.059 -0.285 0.000 1.211 444 L HN 0.656 nan 8.230 nan 0.000 0.422 445 G N 1.097 109.894 108.800 -0.004 0.000 2.685 445 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 445 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 445 G C -1.741 173.197 174.900 0.064 0.000 1.277 445 G CA -0.139 45.021 45.100 0.100 0.000 0.986 445 G HN 0.435 nan 8.290 nan 0.000 0.487 446 D N -1.064 119.445 120.400 0.182 0.000 2.192 446 D HA 0.449 5.089 4.640 0.000 0.000 0.200 446 D C 0.135 176.571 176.300 0.227 0.000 1.281 446 D CA -0.134 53.976 54.000 0.183 0.000 0.895 446 D CB 0.856 41.784 40.800 0.214 0.000 1.643 446 D HN 0.618 nan 8.370 nan 0.000 0.510 447 A N 1.901 124.798 122.820 0.129 0.000 2.280 447 A HA 0.874 5.194 4.320 0.000 0.000 0.268 447 A C -0.337 177.363 177.584 0.194 0.000 1.111 447 A CA -0.118 51.950 52.037 0.051 0.000 0.814 447 A CB 0.298 19.288 19.000 -0.017 0.000 1.093 447 A HN 0.776 nan 8.150 nan 0.000 0.498 448 F N -2.845 117.112 119.950 0.012 0.000 2.765 448 F HA 0.611 5.138 4.527 0.000 0.000 0.313 448 F C -1.179 174.621 175.800 -0.000 0.000 1.136 448 F CA -1.056 56.951 58.000 0.013 0.000 0.952 448 F CB 1.005 40.026 39.000 0.034 0.000 1.268 448 F HN 0.569 nan 8.300 nan 0.000 0.441 449 K N 3.221 123.779 120.400 0.263 0.000 2.274 449 K HA 0.667 4.987 4.320 0.000 0.000 0.262 449 K C -2.691 173.976 176.600 0.111 0.000 0.961 449 K CA -1.806 54.551 56.287 0.118 0.000 0.833 449 K CB 1.403 33.932 32.500 0.049 0.000 1.102 449 K HN 0.483 nan 8.250 nan 0.000 0.436 450 P HA -0.106 nan 4.420 nan 0.000 0.267 450 P C -1.191 175.890 177.300 -0.365 0.000 1.195 450 P CA 0.101 62.869 63.100 -0.553 0.000 0.773 450 P CB 0.414 31.702 31.700 -0.688 0.000 0.837 451 D N 2.626 122.759 120.400 -0.444 0.000 2.359 451 D HA 0.123 4.763 4.640 0.000 0.000 0.230 451 D C -1.278 174.982 176.300 -0.065 0.000 1.118 451 D CA -2.308 51.606 54.000 -0.143 0.000 0.844 451 D CB 0.594 41.364 40.800 -0.050 0.000 1.059 451 D HN 0.140 nan 8.370 nan 0.000 0.493 452 P HA -0.213 nan 4.420 nan 0.000 0.217 452 P C 0.494 177.850 177.300 0.093 0.000 1.148 452 P CA 1.130 64.271 63.100 0.069 0.000 0.828 452 P CB 0.340 32.076 31.700 0.060 0.000 0.783 453 N N 0.012 118.752 118.700 0.065 0.000 2.104 453 N HA -0.103 4.637 4.740 0.000 0.000 0.190 453 N C 1.080 176.647 175.510 0.094 0.000 1.024 453 N CA 0.747 53.837 53.050 0.067 0.000 0.853 453 N CB -1.168 37.346 38.487 0.046 0.000 1.008 453 N HN 0.111 nan 8.380 nan 0.000 0.424 454 S N 0.050 115.830 115.700 0.134 0.000 2.546 454 S HA 0.036 4.506 4.470 0.000 0.000 0.290 454 S C 1.058 175.783 174.600 0.209 0.000 1.290 454 S CA -0.287 58.032 58.200 0.199 0.000 1.069 454 S CB 0.192 63.598 63.200 0.344 0.000 0.846 454 S HN 0.426 nan 8.310 nan 0.000 0.495 455 S N 3.135 118.899 115.700 0.106 0.000 2.754 455 S HA 0.054 4.524 4.470 0.000 0.000 0.223 455 S C 1.307 175.893 174.600 -0.023 0.000 0.951 455 S CA 0.387 58.609 58.200 0.037 0.000 0.954 455 S CB 0.023 63.218 63.200 -0.007 0.000 0.780 455 S HN 0.613 nan 8.310 nan 0.000 0.509 456 S N 0.274 115.976 115.700 0.004 0.000 2.535 456 S HA 0.354 4.824 4.470 0.000 0.000 0.214 456 S C -0.122 174.062 174.600 -0.693 0.000 0.980 456 S CA -0.471 57.531 58.200 -0.330 0.000 0.907 456 S CB -0.251 62.725 63.200 -0.373 0.000 0.790 456 S HN 0.570 nan 8.310 nan 0.000 0.510 457 F N 2.291 122.255 119.950 0.024 0.000 2.679 457 F HA 0.508 5.035 4.527 0.000 0.000 0.354 457 F C 0.134 176.035 175.800 0.168 0.000 1.423 457 F CA -0.785 57.282 58.000 0.112 0.000 1.141 457 F CB 0.570 39.681 39.000 0.185 0.000 1.168 457 F HN -0.100 nan 8.300 nan 0.000 0.530 458 K N -0.300 120.099 120.400 -0.002 0.000 2.378 458 K HA 0.400 4.720 4.320 0.000 0.000 0.244 458 K C -0.624 175.355 176.600 -1.034 0.000 1.039 458 K CA -1.446 54.659 56.287 -0.304 0.000 0.863 458 K CB 1.957 34.341 32.500 -0.193 0.000 1.326 458 K HN -0.046 nan 8.250 nan 0.000 0.460 459 K N 2.331 121.791 120.400 -1.567 0.000 2.402 459 K HA 0.040 4.360 4.320 0.000 0.000 0.279 459 K C -2.194 174.034 176.600 -0.620 0.000 1.082 459 K CA -1.017 54.357 56.287 -1.522 0.000 1.080 459 K CB -0.161 31.707 32.500 -1.054 0.000 0.899 459 K HN 0.147 nan 8.250 nan 0.000 0.469 460 P HA -0.066 nan 4.420 nan 0.000 0.250 460 P C -0.172 177.046 177.300 -0.137 0.000 1.161 460 P CA 0.216 63.201 63.100 -0.191 0.000 0.863 460 P CB 0.739 32.393 31.700 -0.077 0.000 0.827 461 T N 1.749 116.218 114.554 -0.141 0.000 2.623 461 T HA 0.003 4.353 4.350 0.000 0.000 0.254 461 T C 1.313 175.966 174.700 -0.078 0.000 1.075 461 T CA 1.530 63.569 62.100 -0.102 0.000 1.177 461 T CB -0.499 68.310 68.868 -0.099 0.000 0.869 461 T HN 0.473 nan 8.240 nan 0.000 0.403 462 G N 0.274 109.026 108.800 -0.080 0.000 2.485 462 G HA2 0.204 4.164 3.960 0.000 0.000 0.260 462 G HA3 0.204 4.164 3.960 0.000 0.000 0.260 462 G C 0.625 175.484 174.900 -0.069 0.000 1.459 462 G CA -0.254 44.804 45.100 -0.069 0.000 1.060 462 G HN 0.444 nan 8.290 nan 0.000 0.546 463 E N -0.560 119.599 120.200 -0.069 0.000 1.994 463 E HA -0.025 4.325 4.350 0.000 0.000 0.197 463 E C 0.756 177.306 176.600 -0.084 0.000 0.982 463 E CA 0.753 57.110 56.400 -0.071 0.000 0.855 463 E CB -0.080 29.571 29.700 -0.081 0.000 0.806 463 E HN 0.304 nan 8.360 nan 0.000 0.495 464 M N 1.429 120.972 119.600 -0.096 0.000 2.249 464 M HA 0.163 4.643 4.480 0.000 0.000 0.351 464 M C 0.392 176.618 176.300 -0.124 0.000 1.180 464 M CA -0.167 55.069 55.300 -0.106 0.000 1.127 464 M CB 1.056 33.611 32.600 -0.075 0.000 1.546 464 M HN 0.132 nan 8.290 nan 0.000 0.461 465 N N 1.212 119.810 118.700 -0.171 0.000 2.267 465 N HA 0.200 4.940 4.740 0.000 0.000 0.266 465 N C -0.716 174.675 175.510 -0.199 0.000 1.295 465 N CA -0.476 52.450 53.050 -0.207 0.000 0.914 465 N CB 0.566 38.874 38.487 -0.297 0.000 1.083 465 N HN 0.431 nan 8.380 nan 0.000 0.507 466 I N 1.452 121.883 120.570 -0.233 0.000 2.352 466 I HA 0.099 4.269 4.170 0.000 0.000 0.290 466 I C 0.167 176.134 176.117 -0.249 0.000 1.036 466 I CA -0.211 60.967 61.300 -0.204 0.000 1.336 466 I CB 0.410 38.309 38.000 -0.169 0.000 1.407 466 I HN 0.469 nan 8.210 nan 0.000 0.497 467 A N 5.828 128.522 122.820 -0.210 0.000 2.505 467 A HA 0.256 4.575 4.320 0.000 0.000 0.271 467 A C 0.512 177.977 177.584 -0.198 0.000 1.112 467 A CA 0.019 51.937 52.037 -0.199 0.000 0.781 467 A CB -0.393 18.448 19.000 -0.264 0.000 1.059 467 A HN 0.766 nan 8.150 nan 0.000 0.508 468 S N 2.324 118.021 115.700 -0.006 0.000 2.158 468 S HA 0.597 5.067 4.470 0.000 0.000 0.160 468 S C 0.514 175.301 174.600 0.312 0.000 1.693 468 S CA -0.051 58.228 58.200 0.131 0.000 1.251 468 S CB 0.715 64.002 63.200 0.146 0.000 1.153 468 S HN 1.060 nan 8.310 nan 0.000 0.439 469 G N 0.854 110.064 108.800 0.683 0.000 2.727 469 G HA2 0.484 4.444 3.960 0.000 0.000 0.212 469 G HA3 0.484 4.444 3.960 0.000 0.000 0.212 469 G C -0.628 174.254 174.900 -0.029 0.000 2.076 469 G CA -0.306 44.952 45.100 0.263 0.000 0.744 469 G HN 0.728 nan 8.290 nan 0.000 0.775 470 C N 0.506 119.623 119.300 -0.304 0.000 2.716 470 C HA 0.460 4.920 4.460 0.000 0.000 0.366 470 C C -1.872 172.935 174.990 -0.306 0.000 1.073 470 C CA -0.540 58.377 59.018 -0.169 0.000 1.260 470 C CB 2.168 29.912 27.740 0.006 0.000 1.755 470 C HN 0.415 nan 8.230 nan 0.000 0.475 471 P HA -0.036 nan 4.420 nan 0.000 0.217 471 P C 0.517 177.757 177.300 -0.101 0.000 1.154 471 P CA 1.188 64.291 63.100 0.004 0.000 0.841 471 P CB 0.087 31.829 31.700 0.071 0.000 0.788 472 V N -3.537 116.262 119.914 -0.193 0.000 2.180 472 V HA 0.346 4.466 4.120 0.000 0.000 0.265 472 V C 0.709 176.571 176.094 -0.387 0.000 1.214 472 V CA -0.536 61.428 62.300 -0.561 0.000 1.130 472 V CB -1.076 30.347 31.823 -0.667 0.000 1.266 472 V HN -0.147 nan 8.190 nan 0.000 0.473 473 F N 3.810 123.569 119.950 -0.318 0.000 2.074 473 F HA 0.369 4.896 4.527 0.000 0.000 0.290 473 F C 0.844 176.587 175.800 -0.095 0.000 1.118 473 F CA 1.298 59.191 58.000 -0.178 0.000 1.199 473 F CB 0.575 39.490 39.000 -0.141 0.000 1.012 473 F HN 0.297 nan 8.300 nan 0.000 0.472 474 V N -0.111 119.835 119.914 0.053 0.000 2.888 474 V HA 0.627 4.747 4.120 0.000 0.000 0.309 474 V C -0.651 175.665 176.094 0.369 0.000 1.114 474 V CA -1.118 61.218 62.300 0.060 0.000 0.940 474 V CB 1.184 32.947 31.823 -0.100 0.000 1.021 474 V HN 0.318 nan 8.190 nan 0.000 0.426 475 A N 2.704 125.668 122.820 0.240 0.000 2.409 475 A HA 0.364 4.684 4.320 0.000 0.000 0.267 475 A C 1.063 178.631 177.584 -0.025 0.000 1.127 475 A CA -0.130 51.852 52.037 -0.092 0.000 0.795 475 A CB 0.317 19.177 19.000 -0.234 0.000 1.061 475 A HN 0.955 nan 8.150 nan 0.000 0.502 476 Q N 1.800 121.589 119.800 -0.017 0.000 2.112 476 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 476 Q C 1.845 177.855 176.000 0.017 0.000 0.987 476 Q CA 2.057 57.883 55.803 0.040 0.000 0.858 476 Q CB -0.778 28.004 28.738 0.073 0.000 0.905 476 Q HN 1.031 nan 8.270 nan 0.000 0.420 477 T N -2.063 112.481 114.554 -0.015 0.000 3.077 477 T HA -0.028 4.322 4.350 0.000 0.000 0.269 477 T C 1.656 176.360 174.700 0.006 0.000 1.146 477 T CA 0.875 62.970 62.100 -0.009 0.000 1.091 477 T CB -0.027 68.823 68.868 -0.029 0.000 0.892 477 T HN 0.064 nan 8.240 nan 0.000 0.533 478 V N 0.090 120.013 119.914 0.015 0.000 3.048 478 V HA 0.330 4.450 4.120 0.000 0.000 0.241 478 V C 2.201 178.374 176.094 0.132 0.000 1.129 478 V CA 0.515 62.847 62.300 0.054 0.000 1.128 478 V CB 0.225 32.066 31.823 0.029 0.000 0.849 478 V HN 0.485 nan 8.190 nan 0.000 0.475 479 L N -0.236 121.036 121.223 0.081 0.000 2.209 479 L HA 0.053 4.393 4.340 0.000 0.000 0.207 479 L C 2.286 179.211 176.870 0.092 0.000 1.094 479 L CA 1.484 56.402 54.840 0.130 0.000 0.790 479 L CB -0.080 41.959 42.059 -0.033 0.000 0.932 479 L HN 0.312 nan 8.230 nan 0.000 0.447 480 E N -0.162 120.040 120.200 0.003 0.000 2.285 480 E HA -0.067 4.283 4.350 0.000 0.000 0.194 480 E C 0.068 176.662 176.600 -0.010 0.000 0.997 480 E CA 0.298 56.670 56.400 -0.047 0.000 0.845 480 E CB 0.025 29.713 29.700 -0.021 0.000 0.782 480 E HN 0.428 nan 8.360 nan 0.000 0.491 481 N N 0.694 119.407 118.700 0.021 0.000 3.271 481 N HA 0.261 5.001 4.740 0.000 0.000 0.303 481 N C -0.769 174.745 175.510 0.008 0.000 1.415 481 N CA 0.010 53.066 53.050 0.009 0.000 1.159 481 N CB 1.282 39.776 38.487 0.011 0.000 1.432 481 N HN 0.143 nan 8.380 nan 0.000 0.521 482 G N -1.672 107.112 108.800 -0.028 0.000 2.368 482 G HA2 0.107 4.067 3.960 0.000 0.000 0.293 482 G HA3 0.107 4.067 3.960 0.000 0.000 0.293 482 G C 0.822 175.581 174.900 -0.234 0.000 1.467 482 G CA -0.162 44.851 45.100 -0.144 0.000 0.804 482 G HN 0.110 nan 8.290 nan 0.000 0.535 483 T N -1.401 112.910 114.554 -0.404 0.000 2.570 483 T HA -0.319 4.031 4.350 0.000 0.000 0.266 483 T C 2.017 176.585 174.700 -0.220 0.000 1.071 483 T CA 2.892 64.802 62.100 -0.316 0.000 1.172 483 T CB -0.910 67.751 68.868 -0.345 0.000 0.864 483 T HN 0.883 nan 8.240 nan 0.000 0.421 484 Y N 2.318 122.613 120.300 -0.008 0.000 2.505 484 Y HA -0.224 4.326 4.550 0.000 0.000 0.254 484 Y C 1.506 177.388 175.900 -0.030 0.000 1.385 484 Y CA 0.650 58.748 58.100 -0.003 0.000 1.012 484 Y CB -1.629 36.821 38.460 -0.016 0.000 0.812 484 Y HN 0.422 nan 8.280 nan 0.000 0.541 485 I N 1.861 122.460 120.570 0.047 0.000 2.312 485 I HA 0.232 4.402 4.170 0.000 0.000 0.291 485 I C -0.215 175.888 176.117 -0.023 0.000 1.031 485 I CA -0.213 61.057 61.300 -0.050 0.000 1.293 485 I CB 0.798 38.690 38.000 -0.179 0.000 1.403 485 I HN 0.046 nan 8.210 nan 0.000 0.484 486 K N 5.366 125.775 120.400 0.015 0.000 2.601 486 K HA 0.313 4.633 4.320 0.000 0.000 0.249 486 K C -1.242 175.380 176.600 0.037 0.000 0.966 486 K CA -0.824 55.475 56.287 0.020 0.000 0.827 486 K CB 1.843 34.359 32.500 0.026 0.000 1.178 486 K HN 0.556 nan 8.250 nan 0.000 0.437 487 D N 2.011 122.425 120.400 0.022 0.000 2.737 487 D HA -0.158 4.482 4.640 0.000 0.000 0.243 487 D C -0.579 175.739 176.300 0.031 0.000 1.109 487 D CA 1.096 55.112 54.000 0.028 0.000 0.702 487 D CB -1.018 39.804 40.800 0.037 0.000 1.068 487 D HN 0.846 nan 8.370 nan 0.000 0.432 488 D N -1.063 119.355 120.400 0.030 0.000 2.751 488 D HA -0.227 4.413 4.640 0.000 0.000 0.233 488 D C -0.342 175.986 176.300 0.048 0.000 1.149 488 D CA 2.001 56.032 54.000 0.053 0.000 0.682 488 D CB -0.703 40.127 40.800 0.050 0.000 1.068 488 D HN 0.744 nan 8.370 nan 0.000 0.429 489 T N -2.495 112.071 114.554 0.019 0.000 2.802 489 T HA 0.690 5.040 4.350 0.000 0.000 0.311 489 T C -0.209 174.465 174.700 -0.045 0.000 1.405 489 T CA -0.424 61.650 62.100 -0.043 0.000 1.016 489 T CB 1.707 70.514 68.868 -0.102 0.000 1.352 489 T HN 0.522 nan 8.240 nan 0.000 0.498 490 I N -1.780 118.692 120.570 -0.163 0.000 3.279 490 I HA 0.917 5.087 4.170 0.000 0.000 0.315 490 I C -1.973 173.964 176.117 -0.299 0.000 1.225 490 I CA -1.698 59.570 61.300 -0.052 0.000 0.947 490 I CB 2.200 40.176 38.000 -0.041 0.000 1.293 490 I HN 0.608 nan 8.210 nan 0.000 0.468 491 F N 2.450 122.337 119.950 -0.105 0.000 2.547 491 F HA 0.646 5.173 4.527 0.000 0.000 0.316 491 F C -0.372 175.380 175.800 -0.079 0.000 1.121 491 F CA -0.520 57.406 58.000 -0.124 0.000 0.911 491 F CB 1.996 40.951 39.000 -0.075 0.000 1.179 491 F HN 0.232 nan 8.300 nan 0.000 0.443 492 I N 3.200 123.811 120.570 0.069 0.000 2.412 492 I HA 0.379 4.549 4.170 0.000 0.000 0.296 492 I C -0.228 175.965 176.117 0.126 0.000 0.987 492 I CA -0.777 60.584 61.300 0.103 0.000 1.180 492 I CB 1.975 40.054 38.000 0.132 0.000 1.340 492 I HN 0.537 nan 8.210 nan 0.000 0.455 493 K N 4.695 125.134 120.400 0.065 0.000 2.185 493 K HA 0.825 5.145 4.320 0.000 0.000 0.240 493 K C -1.571 175.008 176.600 -0.036 0.000 0.983 493 K CA -0.607 55.685 56.287 0.009 0.000 0.873 493 K CB 2.084 34.577 32.500 -0.011 0.000 1.118 493 K HN 0.381 nan 8.250 nan 0.000 0.441 494 V N 3.379 123.235 119.914 -0.098 0.000 2.711 494 V HA 0.386 4.506 4.120 0.000 0.000 0.304 494 V C -0.792 175.249 176.094 -0.089 0.000 1.097 494 V CA -0.740 61.488 62.300 -0.121 0.000 0.906 494 V CB 1.681 33.418 31.823 -0.144 0.000 1.015 494 V HN 0.681 nan 8.190 nan 0.000 0.427 495 I N 4.397 124.913 120.570 -0.090 0.000 2.668 495 I HA 0.295 4.465 4.170 0.000 0.000 0.276 495 I C -0.386 175.698 176.117 -0.054 0.000 1.139 495 I CA -0.578 60.700 61.300 -0.036 0.000 1.133 495 I CB 1.661 39.642 38.000 -0.032 0.000 1.327 495 I HN 0.360 nan 8.210 nan 0.000 0.520 496 V N 3.428 123.366 119.914 0.039 0.000 2.439 496 V HA 0.012 4.132 4.120 0.000 0.000 0.271 496 V C 0.427 176.574 176.094 0.088 0.000 1.040 496 V CA -0.224 62.115 62.300 0.065 0.000 1.002 496 V CB 0.917 32.909 31.823 0.283 0.000 1.000 496 V HN 0.627 nan 8.190 nan 0.000 0.477 497 D N 4.063 124.484 120.400 0.034 0.000 2.455 497 D HA 0.155 4.795 4.640 0.000 0.000 0.241 497 D C 1.082 177.407 176.300 0.041 0.000 1.138 497 D CA 0.999 55.014 54.000 0.025 0.000 0.877 497 D CB 1.185 41.982 40.800 -0.005 0.000 1.187 497 D HN 0.784 nan 8.370 nan 0.000 0.451 498 T N -0.965 113.612 114.554 0.038 0.000 3.029 498 T HA 0.031 4.381 4.350 0.000 0.000 0.256 498 T C 1.736 176.447 174.700 0.018 0.000 0.914 498 T CA 0.335 62.457 62.100 0.038 0.000 0.880 498 T CB -0.441 68.465 68.868 0.062 0.000 1.246 498 T HN 0.259 nan 8.240 nan 0.000 0.523 499 S N 2.380 118.090 115.700 0.016 0.000 2.359 499 S HA -0.168 4.302 4.470 0.000 0.000 0.223 499 S C 0.723 175.324 174.600 0.002 0.000 1.039 499 S CA 1.925 60.131 58.200 0.010 0.000 1.042 499 S CB -1.045 62.161 63.200 0.009 0.000 0.915 499 S HN 0.608 nan 8.310 nan 0.000 0.439 500 D N 1.499 121.898 120.400 -0.003 0.000 2.977 500 D HA 0.247 4.887 4.640 0.000 0.000 0.241 500 D C -0.191 176.100 176.300 -0.015 0.000 1.206 500 D CA 0.218 54.213 54.000 -0.009 0.000 0.902 500 D CB 0.134 40.927 40.800 -0.012 0.000 1.131 500 D HN 0.119 nan 8.370 nan 0.000 0.447 501 L N 1.041 122.257 121.223 -0.012 0.000 2.363 501 L HA 0.210 4.550 4.340 0.000 0.000 0.266 501 L C -2.565 174.298 176.870 -0.013 0.000 1.494 501 L CA -1.162 53.667 54.840 -0.018 0.000 0.704 501 L CB 0.804 42.850 42.059 -0.023 0.000 0.916 501 L HN -0.082 nan 8.230 nan 0.000 0.527 502 P HA -0.160 nan 4.420 nan 0.000 0.244 502 P C -0.411 176.888 177.300 -0.002 0.000 1.080 502 P CA 1.029 64.127 63.100 -0.003 0.000 0.794 502 P CB 0.081 31.779 31.700 -0.003 0.000 0.689 503 D N 4.373 124.775 120.400 0.004 0.000 2.380 503 D HA 0.179 4.819 4.640 0.000 0.000 0.230 503 D C -1.176 175.135 176.300 0.018 0.000 1.154 503 D CA -1.416 52.589 54.000 0.009 0.000 0.859 503 D CB 0.452 41.258 40.800 0.011 0.000 1.045 503 D HN 0.207 nan 8.370 nan 0.000 0.495 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.116 63.100 0.027 0.000 0.800 504 P CB 0.000 31.721 31.700 0.036 0.000 0.726