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 2c0m_1_C DATA FIRST_RESID 285 DATA SEQUENCE KGYQFEEENP LRDHPQPFEE GLRRLQEGDL PNAVLLFEAA VQQDPKHMEA DATA SEQUENCE WQYLGTTQAE NEQELLAISA LRRCLELKPD NQTALMALAV SFTNESLQRQ DATA SEQUENCE ACEILRDWLR YTPAYAHLVX XXXXXXXXXX XXXXXRILGS LLSDSLFLEV DATA SEQUENCE KELFLAAVRL DPTSIDPDVQ CGLGVLFNLS GEYDKAVDCF TAALSVRPND DATA SEQUENCE YLLWNKLGAT LANGNQSEEA VAAYRRALEL QPGYIRSRYN LGISCINLGA DATA SEQUENCE HREAVEHFLE ALNMQRKSRG PRGEGGAMSE NIWSTLRLAL SMLGQSDAYG DATA SEQUENCE AADARDLSTL LTMFGLPQ 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 285 K HA 0.000 nan 4.320 nan 0.000 0.191 285 K C 0.000 176.596 176.600 -0.007 0.000 0.988 285 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 285 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 286 G N 0.629 109.425 108.800 -0.006 0.000 2.566 286 G HA2 0.578 4.537 3.960 -0.003 0.000 0.311 286 G HA3 0.578 4.537 3.960 -0.003 0.000 0.311 286 G C -0.565 174.343 174.900 0.013 0.000 1.322 286 G CA -0.743 44.357 45.100 -0.001 0.000 0.969 286 G HN 1.434 nan 8.290 nan 0.000 0.490 287 Y N 0.478 120.718 120.300 -0.101 0.000 2.671 287 Y HA -0.263 4.285 4.550 -0.003 0.000 0.207 287 Y C 0.850 176.572 175.900 -0.297 0.000 1.660 287 Y CA 0.904 58.898 58.100 -0.177 0.000 1.271 287 Y CB -0.130 38.245 38.460 -0.143 0.000 1.869 287 Y HN 0.510 nan 8.280 nan 0.000 0.284 288 Q N 5.892 125.442 119.800 -0.416 0.000 2.390 288 Q HA 0.258 4.596 4.340 -0.003 0.000 0.249 288 Q C -0.541 175.339 176.000 -0.201 0.000 0.996 288 Q CA -0.608 55.060 55.803 -0.225 0.000 0.899 288 Q CB 0.596 29.252 28.738 -0.137 0.000 1.216 288 Q HN 0.481 nan 8.270 nan 0.000 0.465 289 F N 1.586 121.661 119.950 0.208 0.000 2.572 289 F HA -0.054 4.471 4.527 -0.002 0.000 0.370 289 F C 1.191 177.067 175.800 0.126 0.000 1.103 289 F CA -0.279 57.880 58.000 0.264 0.000 1.286 289 F CB 0.428 39.564 39.000 0.226 0.000 1.105 289 F HN 0.453 nan 8.300 nan 0.000 0.583 290 E N 3.557 123.951 120.200 0.323 0.000 2.406 290 E HA -0.041 4.307 4.350 -0.003 0.000 0.247 290 E C -0.688 176.007 176.600 0.158 0.000 1.160 290 E CA 0.167 56.674 56.400 0.178 0.000 0.950 290 E CB -0.078 29.713 29.700 0.151 0.000 0.993 290 E HN 0.471 nan 8.360 nan 0.000 0.472 291 E N 3.439 123.713 120.200 0.123 0.000 2.373 291 E HA 0.090 4.438 4.350 -0.003 0.000 0.267 291 E C -0.575 176.064 176.600 0.065 0.000 1.032 291 E CA 0.521 56.979 56.400 0.097 0.000 0.889 291 E CB 0.443 30.193 29.700 0.084 0.000 0.984 291 E HN 0.611 nan 8.360 nan 0.000 0.425 292 E N 2.158 122.389 120.200 0.051 0.000 2.484 292 E HA -0.275 4.073 4.350 -0.003 0.000 0.181 292 E C -1.402 175.219 176.600 0.035 0.000 1.458 292 E CA 0.138 56.560 56.400 0.036 0.000 0.667 292 E CB -1.525 28.193 29.700 0.030 0.000 1.125 292 E HN 0.302 nan 8.360 nan 0.000 0.384 293 N N 3.908 122.627 118.700 0.031 0.000 2.501 293 N HA 0.313 5.052 4.740 -0.003 0.000 0.245 293 N C -1.563 173.953 175.510 0.010 0.000 0.974 293 N CA -2.212 50.852 53.050 0.024 0.000 0.941 293 N CB 1.229 39.730 38.487 0.023 0.000 1.122 293 N HN 0.231 nan 8.380 nan 0.000 0.507 294 P HA -0.014 nan 4.420 nan 0.000 0.226 294 P C 0.545 177.853 177.300 0.013 0.000 1.153 294 P CA 0.791 63.897 63.100 0.009 0.000 0.777 294 P CB 0.526 32.231 31.700 0.008 0.000 0.794 295 L N -0.987 120.238 121.223 0.004 0.000 2.872 295 L HA 0.326 4.664 4.340 -0.003 0.000 0.245 295 L C 2.354 179.231 176.870 0.012 0.000 1.211 295 L CA -0.305 54.542 54.840 0.012 0.000 1.013 295 L CB -0.230 41.798 42.059 -0.052 0.000 1.326 295 L HN -0.208 nan 8.230 nan 0.000 0.525 296 R N 1.081 121.581 120.500 0.000 0.000 2.080 296 R HA -0.158 4.181 4.340 -0.003 0.000 0.236 296 R C 1.216 177.514 176.300 -0.004 0.000 1.137 296 R CA 1.865 57.953 56.100 -0.021 0.000 0.943 296 R CB -0.145 30.137 30.300 -0.029 0.000 0.846 296 R HN 0.248 nan 8.270 nan 0.000 0.431 297 D N 0.024 120.430 120.400 0.010 0.000 2.324 297 D HA -0.063 4.575 4.640 -0.003 0.000 0.235 297 D C -0.284 176.022 176.300 0.010 0.000 1.095 297 D CA 0.178 54.179 54.000 0.001 0.000 0.871 297 D CB -0.351 40.440 40.800 -0.014 0.000 0.906 297 D HN 0.366 nan 8.370 nan 0.000 0.522 298 H N 2.049 121.094 119.070 -0.041 0.000 3.004 298 H HA -0.011 4.543 4.556 -0.003 0.000 0.316 298 H C -1.178 174.132 175.328 -0.030 0.000 1.014 298 H CA -0.988 55.035 56.048 -0.040 0.000 1.454 298 H CB 1.609 31.337 29.762 -0.056 0.000 1.472 298 H HN -0.091 nan 8.280 nan 0.000 0.571 299 P HA -0.202 nan 4.420 nan 0.000 0.216 299 P C 0.382 177.691 177.300 0.016 0.000 1.167 299 P CA 1.333 64.376 63.100 -0.094 0.000 0.914 299 P CB 0.382 31.990 31.700 -0.153 0.000 0.793 300 Q N -1.104 118.745 119.800 0.082 0.000 2.401 300 Q HA 0.225 4.563 4.340 -0.003 0.000 0.260 300 Q C -2.199 173.891 176.000 0.150 0.000 1.034 300 Q CA -2.259 53.614 55.803 0.116 0.000 0.737 300 Q CB 1.632 30.424 28.738 0.090 0.000 1.227 300 Q HN 0.051 nan 8.270 nan 0.000 0.488 301 P HA -0.043 nan 4.420 nan 0.000 0.219 301 P C 1.107 178.390 177.300 -0.027 0.000 1.154 301 P CA 0.326 63.437 63.100 0.018 0.000 0.826 301 P CB -0.023 31.679 31.700 0.002 0.000 0.795 302 F N 1.939 121.858 119.950 -0.051 0.000 2.075 302 F HA -0.161 4.365 4.527 -0.003 0.000 0.297 302 F C 1.847 177.625 175.800 -0.036 0.000 1.113 302 F CA 1.710 59.699 58.000 -0.018 0.000 1.218 302 F CB -0.914 38.125 39.000 0.064 0.000 0.984 302 F HN -0.170 nan 8.300 nan 0.000 0.472 303 E N 0.097 120.134 120.200 -0.272 0.000 2.077 303 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 303 E C 2.198 178.622 176.600 -0.294 0.000 0.989 303 E CA 1.346 57.527 56.400 -0.365 0.000 0.800 303 E CB -0.281 29.332 29.700 -0.146 0.000 0.746 303 E HN 0.326 nan 8.360 nan 0.000 0.452 304 E N -0.136 119.934 120.200 -0.216 0.000 2.110 304 E HA -0.116 4.233 4.350 -0.003 0.000 0.193 304 E C 2.141 178.521 176.600 -0.366 0.000 0.988 304 E CA 1.111 57.359 56.400 -0.253 0.000 0.804 304 E CB -0.427 29.106 29.700 -0.279 0.000 0.745 304 E HN 0.365 nan 8.360 nan 0.000 0.458 305 G N 0.991 109.485 108.800 -0.510 0.000 2.418 305 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.217 305 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.217 305 G C 1.779 176.383 174.900 -0.493 0.000 1.158 305 G CA 0.564 45.138 45.100 -0.876 0.000 0.771 305 G HN 0.194 nan 8.290 nan 0.000 0.545 306 L N -0.246 120.758 121.223 -0.366 0.000 2.012 306 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 306 L C 3.210 179.972 176.870 -0.179 0.000 1.073 306 L CA 1.247 55.920 54.840 -0.277 0.000 0.748 306 L CB -0.382 41.391 42.059 -0.477 0.000 0.891 306 L HN 0.153 nan 8.230 nan 0.000 0.431 307 R N -0.501 119.880 120.500 -0.197 0.000 2.096 307 R HA -0.140 4.198 4.340 -0.003 0.000 0.229 307 R C 2.442 178.676 176.300 -0.111 0.000 1.134 307 R CA 1.228 57.247 56.100 -0.135 0.000 0.917 307 R CB -0.460 29.761 30.300 -0.132 0.000 0.832 307 R HN 0.248 nan 8.270 nan 0.000 0.430 308 R N 0.902 121.314 120.500 -0.145 0.000 2.159 308 R HA -0.235 4.104 4.340 -0.003 0.000 0.249 308 R C 2.368 178.628 176.300 -0.067 0.000 1.136 308 R CA 1.686 57.713 56.100 -0.122 0.000 0.951 308 R CB -1.230 28.962 30.300 -0.179 0.000 0.876 308 R HN 0.241 nan 8.270 nan 0.000 0.440 309 L N 1.469 122.665 121.223 -0.046 0.000 1.971 309 L HA -0.238 4.100 4.340 -0.003 0.000 0.215 309 L C 2.278 179.167 176.870 0.032 0.000 1.072 309 L CA 1.951 56.821 54.840 0.049 0.000 0.758 309 L CB -0.892 41.263 42.059 0.159 0.000 0.889 309 L HN 0.137 nan 8.230 nan 0.000 0.433 310 Q N -0.259 119.547 119.800 0.009 0.000 2.173 310 Q HA -0.229 4.109 4.340 -0.003 0.000 0.208 310 Q C 1.859 177.853 176.000 -0.009 0.000 0.989 310 Q CA 2.271 58.079 55.803 0.007 0.000 0.872 310 Q CB -0.215 28.517 28.738 -0.010 0.000 0.909 310 Q HN 0.675 nan 8.270 nan 0.000 0.420 311 E N -1.220 118.967 120.200 -0.023 0.000 2.494 311 E HA 0.079 4.427 4.350 -0.003 0.000 0.193 311 E C 0.554 177.140 176.600 -0.024 0.000 1.074 311 E CA 0.325 56.709 56.400 -0.027 0.000 0.867 311 E CB 0.366 30.045 29.700 -0.034 0.000 0.924 311 E HN 0.496 nan 8.360 nan 0.000 0.502 312 G N 2.780 111.571 108.800 -0.015 0.000 2.136 312 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.242 312 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.242 312 G C -0.155 174.747 174.900 0.003 0.000 0.989 312 G CA 0.205 45.298 45.100 -0.011 0.000 0.682 312 G HN 0.295 nan 8.290 nan 0.000 0.522 313 D N 0.569 120.969 120.400 -0.001 0.000 2.518 313 D HA 0.496 5.135 4.640 -0.003 0.000 0.230 313 D C 1.809 178.117 176.300 0.013 0.000 1.138 313 D CA -0.562 53.436 54.000 -0.004 0.000 0.964 313 D CB -0.074 40.707 40.800 -0.031 0.000 1.011 313 D HN 0.224 nan 8.370 nan 0.000 0.517 314 L N 3.305 124.555 121.223 0.046 0.000 2.044 314 L HA 0.041 4.380 4.340 -0.003 0.000 0.205 314 L C -0.537 176.376 176.870 0.071 0.000 1.075 314 L CA 0.648 55.539 54.840 0.086 0.000 0.747 314 L CB -1.403 40.721 42.059 0.110 0.000 0.903 314 L HN 0.291 nan 8.230 nan 0.000 0.435 315 P HA -0.169 nan 4.420 nan 0.000 0.216 315 P C 1.059 178.370 177.300 0.018 0.000 1.157 315 P CA 1.522 64.646 63.100 0.041 0.000 0.880 315 P CB -0.094 31.622 31.700 0.026 0.000 0.791 316 N N -1.039 117.650 118.700 -0.019 0.000 2.300 316 N HA -0.024 4.714 4.740 -0.003 0.000 0.179 316 N C 1.715 177.144 175.510 -0.135 0.000 1.016 316 N CA 1.098 54.106 53.050 -0.070 0.000 0.876 316 N CB -0.398 38.037 38.487 -0.088 0.000 0.979 316 N HN 0.053 nan 8.380 nan 0.000 0.432 317 A N 1.316 124.057 122.820 -0.132 0.000 1.902 317 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 317 A C 2.538 179.982 177.584 -0.233 0.000 1.181 317 A CA 1.134 53.005 52.037 -0.276 0.000 0.623 317 A CB -0.844 18.110 19.000 -0.077 0.000 0.818 317 A HN 0.062 nan 8.150 nan 0.000 0.443 318 V N 0.306 120.268 119.914 0.081 0.000 2.252 318 V HA -0.310 3.808 4.120 -0.003 0.000 0.249 318 V C 2.580 178.745 176.094 0.117 0.000 1.056 318 V CA 2.217 64.647 62.300 0.217 0.000 1.022 318 V CB -0.765 31.179 31.823 0.203 0.000 0.641 318 V HN 0.607 nan 8.190 nan 0.000 0.445 319 L N -1.121 120.121 121.223 0.032 0.000 2.127 319 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 319 L C 2.350 179.176 176.870 -0.073 0.000 1.089 319 L CA 1.335 56.180 54.840 0.007 0.000 0.757 319 L CB -0.493 41.557 42.059 -0.015 0.000 0.899 319 L HN 0.330 nan 8.230 nan 0.000 0.434 320 L N -1.527 119.574 121.223 -0.203 0.000 2.095 320 L HA -0.138 4.201 4.340 -0.003 0.000 0.204 320 L C 2.359 179.067 176.870 -0.270 0.000 1.080 320 L CA 1.287 55.941 54.840 -0.310 0.000 0.759 320 L CB -0.338 41.418 42.059 -0.506 0.000 0.914 320 L HN 0.070 nan 8.230 nan 0.000 0.439 321 F N -0.151 119.771 119.950 -0.047 0.000 2.186 321 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 321 F C 2.513 178.190 175.800 -0.206 0.000 1.090 321 F CA 0.856 58.799 58.000 -0.095 0.000 1.307 321 F CB -0.285 38.691 39.000 -0.041 0.000 1.019 321 F HN 0.051 nan 8.300 nan 0.000 0.489 322 E N 0.562 120.791 120.200 0.049 0.000 2.058 322 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 322 E C 2.426 178.919 176.600 -0.179 0.000 0.997 322 E CA 1.110 57.509 56.400 -0.000 0.000 0.801 322 E CB -0.328 29.496 29.700 0.206 0.000 0.746 322 E HN 0.405 nan 8.360 nan 0.000 0.450 323 A N 1.299 124.042 122.820 -0.128 0.000 1.933 323 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 323 A C 2.352 179.853 177.584 -0.138 0.000 1.175 323 A CA 1.731 53.684 52.037 -0.140 0.000 0.628 323 A CB -0.517 18.435 19.000 -0.080 0.000 0.814 323 A HN 0.305 nan 8.150 nan 0.000 0.444 324 A N -0.167 122.583 122.820 -0.116 0.000 1.930 324 A HA 0.047 4.365 4.320 -0.003 0.000 0.217 324 A C 2.181 179.666 177.584 -0.166 0.000 1.175 324 A CA 1.853 53.838 52.037 -0.087 0.000 0.627 324 A CB -0.980 17.980 19.000 -0.068 0.000 0.815 324 A HN 1.138 nan 8.150 nan 0.000 0.443 325 V N -3.198 116.511 119.914 -0.343 0.000 3.306 325 V HA -0.060 4.059 4.120 -0.003 0.000 0.264 325 V C 1.760 177.704 176.094 -0.249 0.000 1.149 325 V CA 1.659 63.684 62.300 -0.457 0.000 1.143 325 V CB -0.635 30.430 31.823 -1.263 0.000 0.767 325 V HN 0.558 nan 8.190 nan 0.000 0.476 326 Q N 0.689 120.295 119.800 -0.323 0.000 2.302 326 Q HA -0.059 4.280 4.340 -0.003 0.000 0.202 326 Q C 2.392 178.305 176.000 -0.144 0.000 0.936 326 Q CA 1.304 56.909 55.803 -0.330 0.000 0.886 326 Q CB 0.090 28.505 28.738 -0.539 0.000 0.986 326 Q HN 0.945 nan 8.270 nan 0.000 0.487 327 Q N 0.160 119.901 119.800 -0.098 0.000 2.096 327 Q HA -0.068 4.270 4.340 -0.003 0.000 0.197 327 Q C 0.080 176.082 176.000 0.004 0.000 0.964 327 Q CA 1.106 56.888 55.803 -0.035 0.000 0.838 327 Q CB 0.205 28.933 28.738 -0.017 0.000 0.906 327 Q HN -0.056 nan 8.270 nan 0.000 0.444 328 D N 0.626 121.040 120.400 0.024 0.000 2.375 328 D HA 0.272 4.910 4.640 -0.003 0.000 0.259 328 D C -2.253 174.122 176.300 0.125 0.000 1.235 328 D CA -2.498 51.545 54.000 0.071 0.000 0.924 328 D CB 1.735 42.582 40.800 0.079 0.000 1.143 328 D HN -0.129 nan 8.370 nan 0.000 0.529 329 P HA -0.066 nan 4.420 nan 0.000 0.222 329 P C 0.766 178.316 177.300 0.416 0.000 1.147 329 P CA 0.887 64.199 63.100 0.352 0.000 0.790 329 P CB 0.315 32.189 31.700 0.290 0.000 0.780 330 K N -1.819 118.726 120.400 0.240 0.000 2.487 330 K HA -0.048 4.271 4.320 -0.003 0.000 0.192 330 K C 0.620 177.351 176.600 0.219 0.000 1.027 330 K CA -0.054 56.348 56.287 0.191 0.000 1.054 330 K CB -0.529 32.026 32.500 0.093 0.000 0.824 330 K HN 0.354 nan 8.250 nan 0.000 0.510 331 H N 2.177 121.314 119.070 0.111 0.000 3.432 331 H HA -0.011 4.543 4.556 -0.003 0.000 0.252 331 H C 1.583 176.962 175.328 0.085 0.000 1.397 331 H CA -0.583 55.471 56.048 0.010 0.000 1.549 331 H CB 0.335 30.036 29.762 -0.102 0.000 1.699 331 H HN 0.064 nan 8.280 nan 0.000 0.523 332 M N 3.255 123.036 119.600 0.301 0.000 2.108 332 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 332 M C 1.682 178.082 176.300 0.167 0.000 1.066 332 M CA 1.940 57.386 55.300 0.243 0.000 1.107 332 M CB -0.343 32.324 32.600 0.112 0.000 1.356 332 M HN 0.718 nan 8.290 nan 0.000 0.406 333 E N -0.331 119.928 120.200 0.098 0.000 2.208 333 E HA -0.078 4.271 4.350 -0.003 0.000 0.193 333 E C 1.871 178.335 176.600 -0.227 0.000 0.988 333 E CA 1.009 57.385 56.400 -0.040 0.000 0.828 333 E CB 0.001 29.665 29.700 -0.059 0.000 0.763 333 E HN 0.624 nan 8.360 nan 0.000 0.478 334 A N 0.166 122.621 122.820 -0.608 0.000 1.930 334 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 334 A C 1.694 179.089 177.584 -0.316 0.000 1.175 334 A CA 1.073 52.752 52.037 -0.595 0.000 0.627 334 A CB -0.931 17.519 19.000 -0.916 0.000 0.815 334 A HN 0.452 nan 8.150 nan 0.000 0.443 335 W N -0.273 120.922 121.300 -0.175 0.000 2.354 335 W HA -0.183 4.476 4.660 -0.002 0.000 0.315 335 W C 2.653 179.079 176.519 -0.155 0.000 1.206 335 W CA 1.503 58.764 57.345 -0.141 0.000 1.290 335 W CB -0.448 28.951 29.460 -0.101 0.000 1.152 335 W HN 0.478 nan 8.180 nan 0.000 0.489 336 Q N -0.486 119.368 119.800 0.090 0.000 2.118 336 Q HA -0.311 4.027 4.340 -0.003 0.000 0.211 336 Q C 1.976 177.854 176.000 -0.202 0.000 0.998 336 Q CA 2.333 58.097 55.803 -0.063 0.000 0.872 336 Q CB -0.763 27.906 28.738 -0.114 0.000 0.925 336 Q HN 0.419 nan 8.270 nan 0.000 0.414 337 Y N -0.321 119.820 120.300 -0.266 0.000 2.184 337 Y HA -0.204 4.344 4.550 -0.002 0.000 0.290 337 Y C 2.174 177.717 175.900 -0.595 0.000 1.129 337 Y CA 0.907 58.692 58.100 -0.525 0.000 1.144 337 Y CB -0.234 37.665 38.460 -0.934 0.000 0.995 337 Y HN 0.231 nan 8.280 nan 0.000 0.513 338 L N 0.290 121.250 121.223 -0.437 0.000 2.089 338 L HA -0.191 4.148 4.340 -0.003 0.000 0.213 338 L C 2.231 179.136 176.870 0.060 0.000 1.079 338 L CA 2.222 57.009 54.840 -0.088 0.000 0.758 338 L CB -1.276 40.742 42.059 -0.068 0.000 0.891 338 L HN 0.242 nan 8.230 nan 0.000 0.433 339 G N -1.732 107.091 108.800 0.039 0.000 2.484 339 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.215 339 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.215 339 G C 1.470 176.390 174.900 0.033 0.000 1.219 339 G CA 1.587 46.726 45.100 0.065 0.000 0.791 339 G HN 0.516 nan 8.290 nan 0.000 0.550 340 T N -1.371 113.165 114.554 -0.030 0.000 2.833 340 T HA -0.115 4.233 4.350 -0.003 0.000 0.269 340 T C 2.292 177.037 174.700 0.074 0.000 1.054 340 T CA 2.158 64.251 62.100 -0.012 0.000 1.135 340 T CB -0.790 68.023 68.868 -0.093 0.000 0.869 340 T HN 0.189 nan 8.240 nan 0.000 0.466 341 T N 1.863 116.477 114.554 0.100 0.000 2.737 341 T HA -0.080 4.268 4.350 -0.003 0.000 0.265 341 T C 2.224 177.035 174.700 0.184 0.000 1.038 341 T CA 1.185 63.398 62.100 0.189 0.000 1.144 341 T CB -0.306 68.732 68.868 0.284 0.000 0.866 341 T HN 0.365 nan 8.240 nan 0.000 0.434 342 Q N 0.642 120.546 119.800 0.174 0.000 2.124 342 Q HA 0.009 4.347 4.340 -0.003 0.000 0.202 342 Q C 2.743 178.819 176.000 0.127 0.000 0.977 342 Q CA 1.367 57.267 55.803 0.162 0.000 0.850 342 Q CB -0.546 28.307 28.738 0.191 0.000 0.901 342 Q HN 0.559 nan 8.270 nan 0.000 0.429 343 A N 1.364 124.250 122.820 0.110 0.000 1.865 343 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 343 A C 2.022 179.694 177.584 0.146 0.000 1.191 343 A CA 1.881 53.975 52.037 0.095 0.000 0.623 343 A CB -0.629 18.409 19.000 0.063 0.000 0.826 343 A HN 0.465 nan 8.150 nan 0.000 0.444 344 E N -0.406 119.909 120.200 0.192 0.000 2.110 344 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 344 E C 1.626 178.380 176.600 0.257 0.000 0.988 344 E CA 1.202 57.785 56.400 0.304 0.000 0.804 344 E CB -0.185 29.697 29.700 0.303 0.000 0.745 344 E HN 0.564 nan 8.360 nan 0.000 0.458 345 N N 0.750 119.559 118.700 0.182 0.000 2.571 345 N HA -0.123 4.615 4.740 -0.003 0.000 0.189 345 N C -0.587 174.977 175.510 0.090 0.000 1.154 345 N CA 0.996 54.126 53.050 0.135 0.000 0.907 345 N CB 0.034 38.598 38.487 0.128 0.000 0.977 345 N HN 0.228 nan 8.380 nan 0.000 0.449 346 E N -1.772 118.480 120.200 0.087 0.000 3.286 346 E HA -0.214 4.134 4.350 -0.003 0.000 0.292 346 E C -0.801 175.821 176.600 0.037 0.000 0.928 346 E CA 0.318 56.746 56.400 0.046 0.000 0.982 346 E CB -1.248 28.459 29.700 0.011 0.000 1.500 346 E HN 0.404 nan 8.360 nan 0.000 0.441 347 Q N 0.508 120.338 119.800 0.051 0.000 3.091 347 Q HA 0.125 4.463 4.340 -0.003 0.000 0.301 347 Q C 0.812 176.831 176.000 0.031 0.000 1.337 347 Q CA 0.248 56.072 55.803 0.035 0.000 1.083 347 Q CB 1.070 29.834 28.738 0.043 0.000 1.477 347 Q HN 0.230 nan 8.270 nan 0.000 0.537 348 E N 0.886 121.100 120.200 0.024 0.000 2.153 348 E HA -0.107 4.242 4.350 -0.003 0.000 0.194 348 E C 1.259 177.862 176.600 0.005 0.000 0.988 348 E CA 0.928 57.339 56.400 0.018 0.000 0.811 348 E CB 0.146 29.860 29.700 0.023 0.000 0.746 348 E HN 0.482 nan 8.360 nan 0.000 0.466 349 L N -0.454 120.771 121.223 0.003 0.000 2.005 349 L HA -0.143 4.196 4.340 -0.003 0.000 0.207 349 L C 2.356 179.216 176.870 -0.017 0.000 1.072 349 L CA 0.921 55.759 54.840 -0.004 0.000 0.744 349 L CB -0.397 41.654 42.059 -0.014 0.000 0.895 349 L HN 0.186 nan 8.230 nan 0.000 0.433 350 L N -0.479 120.718 121.223 -0.043 0.000 2.131 350 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 350 L C 2.811 179.763 176.870 0.137 0.000 1.092 350 L CA 0.974 55.772 54.840 -0.069 0.000 0.759 350 L CB -0.665 41.271 42.059 -0.206 0.000 0.903 350 L HN 0.249 nan 8.230 nan 0.000 0.435 351 A N 0.521 123.400 122.820 0.098 0.000 1.858 351 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 351 A C 2.203 179.808 177.584 0.035 0.000 1.190 351 A CA 1.700 53.794 52.037 0.095 0.000 0.617 351 A CB -0.691 18.335 19.000 0.043 0.000 0.827 351 A HN 0.315 nan 8.150 nan 0.000 0.443 352 I N -0.654 119.890 120.570 -0.042 0.000 2.127 352 I HA -0.262 3.907 4.170 -0.003 0.000 0.241 352 I C 2.851 178.945 176.117 -0.038 0.000 1.075 352 I CA 1.639 62.857 61.300 -0.136 0.000 1.334 352 I CB -0.353 37.538 38.000 -0.183 0.000 1.040 352 I HN 0.405 nan 8.210 nan 0.000 0.405 353 S N 0.320 116.039 115.700 0.032 0.000 2.374 353 S HA -0.259 4.209 4.470 -0.003 0.000 0.227 353 S C 2.149 176.808 174.600 0.099 0.000 1.037 353 S CA 1.729 59.970 58.200 0.069 0.000 1.024 353 S CB -0.269 62.984 63.200 0.089 0.000 0.861 353 S HN 0.495 nan 8.310 nan 0.000 0.456 354 A N 0.933 123.903 122.820 0.250 0.000 1.897 354 A HA 0.162 4.480 4.320 -0.003 0.000 0.215 354 A C 2.180 179.804 177.584 0.066 0.000 1.181 354 A CA 1.172 53.365 52.037 0.259 0.000 0.620 354 A CB -0.764 18.474 19.000 0.398 0.000 0.821 354 A HN 0.551 nan 8.150 nan 0.000 0.443 355 L N -1.015 120.229 121.223 0.035 0.000 2.265 355 L HA -0.171 4.168 4.340 -0.003 0.000 0.215 355 L C 2.770 179.596 176.870 -0.074 0.000 1.117 355 L CA 1.129 55.951 54.840 -0.030 0.000 0.782 355 L CB -0.306 41.712 42.059 -0.068 0.000 0.914 355 L HN 0.341 nan 8.230 nan 0.000 0.441 356 R N -0.927 119.521 120.500 -0.087 0.000 2.073 356 R HA -0.046 4.292 4.340 -0.003 0.000 0.229 356 R C 2.408 178.590 176.300 -0.198 0.000 1.120 356 R CA 0.771 56.813 56.100 -0.097 0.000 0.967 356 R CB -0.104 30.163 30.300 -0.056 0.000 0.862 356 R HN 0.132 nan 8.270 nan 0.000 0.436 357 R N 0.147 120.426 120.500 -0.368 0.000 2.120 357 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 357 R C 2.330 178.277 176.300 -0.588 0.000 1.123 357 R CA 0.905 56.599 56.100 -0.677 0.000 0.975 357 R CB -1.069 28.324 30.300 -1.512 0.000 0.866 357 R HN 0.327 nan 8.270 nan 0.000 0.446 358 C N 0.691 119.776 119.300 -0.358 0.000 2.442 358 C HA -0.060 4.399 4.460 -0.003 0.000 0.279 358 C C 2.693 177.613 174.990 -0.118 0.000 1.237 358 C CA 0.688 59.625 59.018 -0.135 0.000 1.722 358 C CB -1.028 26.705 27.740 -0.012 0.000 2.056 358 C HN 0.413 nan 8.230 nan 0.000 0.469 359 L N 0.470 121.629 121.223 -0.108 0.000 2.275 359 L HA -0.083 4.256 4.340 -0.003 0.000 0.215 359 L C 2.612 179.429 176.870 -0.087 0.000 1.119 359 L CA 1.299 56.089 54.840 -0.084 0.000 0.790 359 L CB -0.758 41.275 42.059 -0.045 0.000 0.919 359 L HN 0.476 nan 8.230 nan 0.000 0.443 360 E N 0.347 120.482 120.200 -0.109 0.000 2.118 360 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 360 E C 2.247 178.798 176.600 -0.082 0.000 0.992 360 E CA 1.205 57.548 56.400 -0.094 0.000 0.804 360 E CB -0.094 29.529 29.700 -0.128 0.000 0.741 360 E HN 0.510 nan 8.360 nan 0.000 0.458 361 L N -0.194 120.973 121.223 -0.094 0.000 2.209 361 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 361 L C 1.391 178.229 176.870 -0.054 0.000 1.094 361 L CA 0.734 55.540 54.840 -0.057 0.000 0.790 361 L CB 0.192 42.232 42.059 -0.031 0.000 0.932 361 L HN -0.134 nan 8.230 nan 0.000 0.447 362 K N 0.234 120.589 120.400 -0.075 0.000 2.723 362 K HA 0.221 4.539 4.320 -0.003 0.000 0.229 362 K C -2.170 174.328 176.600 -0.171 0.000 1.022 362 K CA -1.386 54.838 56.287 -0.104 0.000 1.045 362 K CB 1.619 34.070 32.500 -0.081 0.000 1.227 362 K HN -0.266 nan 8.250 nan 0.000 0.516 363 P HA -0.117 nan 4.420 nan 0.000 0.230 363 P C 0.054 176.860 177.300 -0.823 0.000 1.158 363 P CA 0.946 63.853 63.100 -0.322 0.000 0.769 363 P CB 0.174 31.770 31.700 -0.172 0.000 0.807 364 D N -2.127 117.773 120.400 -0.834 0.000 2.388 364 D HA -0.024 4.614 4.640 -0.003 0.000 0.221 364 D C 0.153 176.234 176.300 -0.365 0.000 1.133 364 D CA -0.396 53.033 54.000 -0.950 0.000 0.831 364 D CB -0.810 39.591 40.800 -0.665 0.000 0.962 364 D HN -0.067 nan 8.370 nan 0.000 0.502 365 N N 2.050 120.605 118.700 -0.240 0.000 2.400 365 N HA -0.055 4.684 4.740 -0.003 0.000 0.278 365 N C 0.847 176.343 175.510 -0.023 0.000 1.247 365 N CA 0.243 53.232 53.050 -0.101 0.000 0.970 365 N CB 0.815 39.260 38.487 -0.071 0.000 1.312 365 N HN 0.234 nan 8.380 nan 0.000 0.488 366 Q N 1.132 120.931 119.800 -0.002 0.000 2.167 366 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 366 Q C 1.441 177.644 176.000 0.339 0.000 0.970 366 Q CA 1.877 57.746 55.803 0.109 0.000 0.855 366 Q CB 0.072 28.776 28.738 -0.056 0.000 0.911 366 Q HN 0.749 nan 8.270 nan 0.000 0.438 367 T N -0.920 113.746 114.554 0.187 0.000 2.812 367 T HA 0.002 4.351 4.350 -0.003 0.000 0.264 367 T C 2.055 176.802 174.700 0.078 0.000 1.042 367 T CA 0.904 63.086 62.100 0.138 0.000 1.140 367 T CB -0.289 68.604 68.868 0.043 0.000 0.870 367 T HN 0.249 nan 8.240 nan 0.000 0.445 368 A N 1.306 124.150 122.820 0.039 0.000 2.019 368 A HA 0.168 4.487 4.320 -0.003 0.000 0.219 368 A C 2.325 179.937 177.584 0.045 0.000 1.164 368 A CA 1.001 53.041 52.037 0.004 0.000 0.644 368 A CB -0.864 18.124 19.000 -0.020 0.000 0.805 368 A HN 0.516 nan 8.150 nan 0.000 0.449 369 L N -2.012 119.292 121.223 0.134 0.000 1.993 369 L HA -0.143 4.195 4.340 -0.003 0.000 0.206 369 L C 2.675 179.645 176.870 0.167 0.000 1.074 369 L CA 1.693 56.654 54.840 0.203 0.000 0.746 369 L CB -0.459 41.817 42.059 0.362 0.000 0.896 369 L HN 0.433 nan 8.230 nan 0.000 0.435 370 M N 0.078 119.789 119.600 0.184 0.000 2.195 370 M HA -0.201 4.278 4.480 -0.003 0.000 0.260 370 M C 2.133 178.417 176.300 -0.027 0.000 1.066 370 M CA 2.034 57.314 55.300 -0.032 0.000 1.089 370 M CB -0.463 32.044 32.600 -0.155 0.000 1.377 370 M HN 0.245 nan 8.290 nan 0.000 0.411 371 A N -0.574 122.241 122.820 -0.008 0.000 1.898 371 A HA -0.085 4.234 4.320 -0.003 0.000 0.216 371 A C 2.078 179.619 177.584 -0.070 0.000 1.181 371 A CA 1.587 53.600 52.037 -0.039 0.000 0.620 371 A CB -1.066 17.904 19.000 -0.049 0.000 0.819 371 A HN 0.543 nan 8.150 nan 0.000 0.442 372 L N -0.277 120.897 121.223 -0.083 0.000 2.131 372 L HA -0.046 4.293 4.340 -0.003 0.000 0.210 372 L C 2.576 179.308 176.870 -0.229 0.000 1.092 372 L CA 1.972 56.685 54.840 -0.211 0.000 0.759 372 L CB -0.631 41.333 42.059 -0.158 0.000 0.903 372 L HN 0.345 nan 8.230 nan 0.000 0.435 373 A N -1.339 121.472 122.820 -0.015 0.000 1.873 373 A HA -0.106 4.213 4.320 -0.003 0.000 0.215 373 A C 2.260 179.885 177.584 0.069 0.000 1.186 373 A CA 1.708 53.807 52.037 0.104 0.000 0.616 373 A CB -1.047 17.996 19.000 0.073 0.000 0.823 373 A HN 0.243 nan 8.150 nan 0.000 0.442 374 V N 0.085 120.005 119.914 0.010 0.000 2.282 374 V HA -0.275 3.844 4.120 -0.003 0.000 0.249 374 V C 2.843 178.955 176.094 0.030 0.000 1.057 374 V CA 2.491 64.807 62.300 0.027 0.000 1.032 374 V CB -0.867 30.965 31.823 0.015 0.000 0.645 374 V HN 0.574 nan 8.190 nan 0.000 0.447 375 S N -0.732 114.944 115.700 -0.039 0.000 2.370 375 S HA -0.188 4.280 4.470 -0.003 0.000 0.226 375 S C 1.714 176.316 174.600 0.004 0.000 1.033 375 S CA 1.875 60.036 58.200 -0.064 0.000 1.011 375 S CB -0.478 62.612 63.200 -0.184 0.000 0.852 375 S HN 0.554 nan 8.310 nan 0.000 0.457 376 F N 1.440 121.406 119.950 0.027 0.000 2.014 376 F HA -0.191 4.335 4.527 -0.001 0.000 0.295 376 F C 2.997 178.809 175.800 0.019 0.000 1.145 376 F CA 1.230 59.242 58.000 0.020 0.000 1.178 376 F CB -1.136 37.874 39.000 0.017 0.000 0.972 376 F HN 0.102 nan 8.300 nan 0.000 0.476 377 T N 0.385 115.081 114.554 0.236 0.000 2.635 377 T HA -0.307 4.041 4.350 -0.003 0.000 0.265 377 T C 1.516 176.283 174.700 0.112 0.000 1.058 377 T CA 2.089 64.269 62.100 0.134 0.000 1.162 377 T CB -0.530 68.404 68.868 0.111 0.000 0.859 377 T HN 0.172 nan 8.240 nan 0.000 0.449 378 N N 0.803 119.566 118.700 0.105 0.000 2.244 378 N HA -0.051 4.688 4.740 -0.003 0.000 0.183 378 N C 1.517 177.072 175.510 0.076 0.000 1.016 378 N CA 0.746 53.844 53.050 0.080 0.000 0.866 378 N CB -0.176 38.349 38.487 0.064 0.000 0.980 378 N HN 0.460 nan 8.380 nan 0.000 0.430 379 E N 0.285 120.545 120.200 0.099 0.000 2.445 379 E HA 0.133 4.482 4.350 -0.003 0.000 0.189 379 E C -0.025 176.624 176.600 0.082 0.000 1.069 379 E CA -0.156 56.300 56.400 0.093 0.000 0.871 379 E CB 0.046 29.822 29.700 0.126 0.000 0.991 379 E HN 0.030 nan 8.360 nan 0.000 0.481 380 S N -0.079 115.666 115.700 0.074 0.000 3.257 380 S HA -0.193 4.275 4.470 -0.003 0.000 0.300 380 S C 0.552 175.168 174.600 0.027 0.000 1.275 380 S CA 0.379 58.606 58.200 0.045 0.000 1.023 380 S CB -1.410 61.806 63.200 0.028 0.000 1.180 380 S HN 0.352 nan 8.310 nan 0.000 0.660 381 L N 1.916 123.171 121.223 0.053 0.000 2.437 381 L HA 0.112 4.451 4.340 -0.003 0.000 0.243 381 L C 1.702 178.526 176.870 -0.076 0.000 1.346 381 L CA -0.494 54.331 54.840 -0.023 0.000 1.233 381 L CB -0.013 42.034 42.059 -0.019 0.000 1.436 381 L HN 0.231 nan 8.230 nan 0.000 0.416 382 Q N 1.048 120.816 119.800 -0.054 0.000 2.084 382 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 382 Q C 2.011 177.967 176.000 -0.073 0.000 0.978 382 Q CA 1.395 57.172 55.803 -0.045 0.000 0.844 382 Q CB -0.304 28.398 28.738 -0.061 0.000 0.898 382 Q HN 0.602 nan 8.270 nan 0.000 0.426 383 R N 1.157 121.593 120.500 -0.106 0.000 2.122 383 R HA -0.259 4.079 4.340 -0.003 0.000 0.236 383 R C 2.197 178.394 176.300 -0.172 0.000 1.129 383 R CA 2.211 58.242 56.100 -0.114 0.000 0.925 383 R CB -0.208 30.017 30.300 -0.124 0.000 0.850 383 R HN 0.165 nan 8.270 nan 0.000 0.431 384 Q N 0.044 119.630 119.800 -0.356 0.000 2.096 384 Q HA -0.090 4.248 4.340 -0.003 0.000 0.204 384 Q C 2.187 178.003 176.000 -0.307 0.000 0.982 384 Q CA 2.144 57.613 55.803 -0.558 0.000 0.850 384 Q CB -0.316 27.552 28.738 -1.449 0.000 0.901 384 Q HN 0.587 nan 8.270 nan 0.000 0.422 385 A N -0.226 122.491 122.820 -0.172 0.000 1.940 385 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 385 A C 2.230 179.845 177.584 0.051 0.000 1.176 385 A CA 1.579 53.685 52.037 0.116 0.000 0.631 385 A CB -1.029 18.047 19.000 0.126 0.000 0.814 385 A HN 0.549 nan 8.150 nan 0.000 0.446 386 C N -0.873 118.424 119.300 -0.005 0.000 2.457 386 C HA -0.042 4.417 4.460 -0.003 0.000 0.278 386 C C 2.593 177.601 174.990 0.031 0.000 1.309 386 C CA 0.978 59.991 59.018 -0.008 0.000 1.735 386 C CB -1.269 26.468 27.740 -0.005 0.000 1.992 386 C HN 0.699 nan 8.230 nan 0.000 0.493 387 E N 0.803 121.016 120.200 0.022 0.000 2.077 387 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 387 E C 1.998 178.668 176.600 0.117 0.000 0.989 387 E CA 1.064 57.492 56.400 0.047 0.000 0.800 387 E CB -0.073 29.632 29.700 0.008 0.000 0.746 387 E HN 0.514 nan 8.360 nan 0.000 0.452 388 I N 0.802 121.469 120.570 0.161 0.000 2.286 388 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 388 I C 2.344 178.617 176.117 0.260 0.000 1.104 388 I CA 1.155 62.598 61.300 0.237 0.000 1.397 388 I CB -0.931 37.254 38.000 0.309 0.000 1.072 388 I HN 0.170 nan 8.210 nan 0.000 0.417 389 L N 0.167 121.511 121.223 0.202 0.000 2.131 389 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 389 L C 2.788 179.916 176.870 0.429 0.000 1.092 389 L CA 1.089 56.086 54.840 0.262 0.000 0.759 389 L CB -0.487 41.568 42.059 -0.007 0.000 0.903 389 L HN 0.240 nan 8.230 nan 0.000 0.435 390 R N 0.133 120.797 120.500 0.274 0.000 2.062 390 R HA -0.158 4.181 4.340 -0.003 0.000 0.229 390 R C 1.856 178.263 176.300 0.179 0.000 1.128 390 R CA 1.662 57.891 56.100 0.216 0.000 0.960 390 R CB -0.091 30.275 30.300 0.111 0.000 0.855 390 R HN 0.270 nan 8.270 nan 0.000 0.432 391 D N -0.249 120.265 120.400 0.189 0.000 2.123 391 D HA -0.224 4.414 4.640 -0.003 0.000 0.196 391 D C 1.408 177.879 176.300 0.284 0.000 0.992 391 D CA 1.122 55.231 54.000 0.182 0.000 0.833 391 D CB -0.442 40.515 40.800 0.262 0.000 0.954 391 D HN 0.385 nan 8.370 nan 0.000 0.455 392 W N 0.812 122.223 121.300 0.185 0.000 2.342 392 W HA -0.167 4.491 4.660 -0.004 0.000 0.297 392 W C 1.983 178.579 176.519 0.129 0.000 1.213 392 W CA 0.769 58.227 57.345 0.188 0.000 1.251 392 W CB -0.227 29.342 29.460 0.181 0.000 1.136 392 W HN -0.056 nan 8.180 nan 0.000 0.526 393 L N 1.283 122.688 121.223 0.303 0.000 2.179 393 L HA -0.063 4.276 4.340 -0.003 0.000 0.208 393 L C 2.719 179.551 176.870 -0.063 0.000 1.096 393 L CA 2.108 56.998 54.840 0.083 0.000 0.779 393 L CB -0.823 41.225 42.059 -0.019 0.000 0.922 393 L HN 0.130 nan 8.230 nan 0.000 0.443 394 R N -2.637 117.798 120.500 -0.110 0.000 2.200 394 R HA -0.080 4.258 4.340 -0.003 0.000 0.208 394 R C 1.303 177.436 176.300 -0.278 0.000 1.033 394 R CA 1.059 57.029 56.100 -0.217 0.000 1.000 394 R CB -0.683 29.439 30.300 -0.298 0.000 0.906 394 R HN 0.309 nan 8.270 nan 0.000 0.462 395 Y N 1.378 121.599 120.300 -0.132 0.000 2.470 395 Y HA 0.204 4.752 4.550 -0.003 0.000 0.284 395 Y C -0.031 175.696 175.900 -0.288 0.000 1.188 395 Y CA -0.304 57.692 58.100 -0.173 0.000 1.269 395 Y CB 1.005 39.379 38.460 -0.144 0.000 1.094 395 Y HN -0.049 nan 8.280 nan 0.000 0.518 396 T N 1.619 116.037 114.554 -0.227 0.000 2.963 396 T HA 0.143 4.491 4.350 -0.003 0.000 0.343 396 T C -1.877 172.682 174.700 -0.234 0.000 1.146 396 T CA -1.562 60.336 62.100 -0.337 0.000 1.016 396 T CB 1.147 69.673 68.868 -0.570 0.000 1.046 396 T HN -0.057 nan 8.240 nan 0.000 0.496 397 P HA -0.266 nan 4.420 nan 0.000 0.222 397 P C 1.443 178.651 177.300 -0.153 0.000 1.154 397 P CA 1.223 64.244 63.100 -0.131 0.000 0.874 397 P CB 0.201 31.832 31.700 -0.115 0.000 0.787 398 A N -2.411 120.234 122.820 -0.292 0.000 1.968 398 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 398 A C 1.410 178.839 177.584 -0.259 0.000 1.169 398 A CA 1.259 53.081 52.037 -0.359 0.000 0.638 398 A CB -1.306 17.324 19.000 -0.616 0.000 0.812 398 A HN 0.188 nan 8.150 nan 0.000 0.446 399 Y N -1.131 119.135 120.300 -0.056 0.000 2.458 399 Y HA 0.469 5.018 4.550 -0.003 0.000 0.256 399 Y C 2.329 178.111 175.900 -0.196 0.000 1.159 399 Y CA -0.606 57.411 58.100 -0.138 0.000 1.261 399 Y CB -0.707 37.641 38.460 -0.187 0.000 1.119 399 Y HN 0.274 nan 8.280 nan 0.000 0.524 400 A N 0.708 123.522 122.820 -0.010 0.000 1.940 400 A HA -0.241 4.078 4.320 -0.003 0.000 0.219 400 A C 2.127 179.682 177.584 -0.050 0.000 1.176 400 A CA 2.083 54.088 52.037 -0.054 0.000 0.631 400 A CB -1.066 17.904 19.000 -0.051 0.000 0.814 400 A HN 0.680 nan 8.150 nan 0.000 0.446 401 H N -0.272 118.777 119.070 -0.035 0.000 2.489 401 H HA 0.015 4.569 4.556 -0.002 0.000 0.293 401 H C 1.617 176.932 175.328 -0.021 0.000 1.066 401 H CA 1.373 57.403 56.048 -0.030 0.000 1.305 401 H CB -0.601 29.146 29.762 -0.025 0.000 1.386 401 H HN 0.462 nan 8.280 nan 0.000 0.551 402 L N 1.008 121.855 121.223 -0.626 0.000 2.291 402 L HA 0.016 4.354 4.340 -0.003 0.000 0.214 402 L C 1.019 177.772 176.870 -0.195 0.000 1.120 402 L CA 0.091 54.672 54.840 -0.433 0.000 0.799 402 L CB -0.026 41.783 42.059 -0.417 0.000 0.925 402 L HN 0.043 nan 8.230 nan 0.000 0.446 421 I N -0.660 119.906 120.570 -0.007 0.000 2.910 421 I HA 0.137 4.306 4.170 -0.003 0.000 0.283 421 I C -0.005 176.106 176.117 -0.010 0.000 0.952 421 I CA -0.392 60.904 61.300 -0.007 0.000 2.062 421 I CB 0.252 38.249 38.000 -0.006 0.000 1.798 421 I HN -0.101 nan 8.210 nan 0.000 0.410 422 L N 1.974 123.190 121.223 -0.012 0.000 2.482 422 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 422 L C 1.470 178.332 176.870 -0.013 0.000 1.228 422 L CA 0.324 55.157 54.840 -0.012 0.000 0.827 422 L CB 0.055 42.105 42.059 -0.014 0.000 1.099 422 L HN 0.414 nan 8.230 nan 0.000 0.494 423 G N 1.002 109.795 108.800 -0.011 0.000 2.894 423 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.203 423 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.203 423 G C 0.413 175.305 174.900 -0.013 0.000 1.173 423 G CA 0.256 45.349 45.100 -0.011 0.000 0.854 423 G HN 0.489 nan 8.290 nan 0.000 0.510 424 S N -1.871 113.819 115.700 -0.016 0.000 2.618 424 S HA 0.496 4.965 4.470 -0.003 0.000 0.277 424 S C 1.030 175.615 174.600 -0.026 0.000 1.138 424 S CA -0.813 57.375 58.200 -0.020 0.000 0.844 424 S CB 1.740 64.928 63.200 -0.020 0.000 1.127 424 S HN -0.002 nan 8.310 nan 0.000 0.474 425 L N 0.692 121.896 121.223 -0.031 0.000 1.938 425 L HA 0.123 4.461 4.340 -0.003 0.000 0.212 425 L C 0.481 177.322 176.870 -0.049 0.000 1.085 425 L CA 1.034 55.852 54.840 -0.037 0.000 0.760 425 L CB -0.435 41.600 42.059 -0.040 0.000 0.888 425 L HN 0.442 nan 8.230 nan 0.000 0.433 426 L N 1.873 123.055 121.223 -0.068 0.000 2.562 426 L HA -0.007 4.331 4.340 -0.003 0.000 0.271 426 L C 0.057 176.853 176.870 -0.123 0.000 1.167 426 L CA 0.402 55.180 54.840 -0.104 0.000 0.917 426 L CB -0.022 41.954 42.059 -0.137 0.000 1.187 426 L HN 0.497 nan 8.230 nan 0.000 0.482 427 S N 0.296 115.931 115.700 -0.109 0.000 2.539 427 S HA 0.127 4.595 4.470 -0.003 0.000 0.176 427 S C -0.348 174.259 174.600 0.012 0.000 0.829 427 S CA -0.945 57.203 58.200 -0.087 0.000 0.990 427 S CB -0.156 63.021 63.200 -0.038 0.000 1.717 427 S HN 0.548 nan 8.310 nan 0.000 0.519 428 D N 1.714 122.122 120.400 0.014 0.000 2.362 428 D HA 0.213 4.851 4.640 -0.003 0.000 0.238 428 D C 0.825 177.218 176.300 0.155 0.000 1.212 428 D CA 0.184 54.233 54.000 0.082 0.000 0.902 428 D CB 1.173 42.015 40.800 0.069 0.000 1.180 428 D HN 0.371 nan 8.370 nan 0.000 0.445 429 S N 0.360 116.106 115.700 0.077 0.000 2.388 429 S HA -0.121 4.347 4.470 -0.003 0.000 0.223 429 S C 1.784 176.398 174.600 0.024 0.000 1.034 429 S CA 0.066 58.292 58.200 0.043 0.000 0.963 429 S CB -0.096 63.113 63.200 0.015 0.000 0.827 429 S HN 0.420 nan 8.310 nan 0.000 0.481 430 L N 1.927 123.169 121.223 0.032 0.000 2.012 430 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 430 L C 1.987 178.861 176.870 0.006 0.000 1.073 430 L CA 1.758 56.606 54.840 0.012 0.000 0.748 430 L CB -0.994 41.075 42.059 0.015 0.000 0.891 430 L HN 0.342 nan 8.230 nan 0.000 0.431 431 F N -0.440 119.462 119.950 -0.079 0.000 2.095 431 F HA -0.242 4.283 4.527 -0.004 0.000 0.298 431 F C 2.061 177.788 175.800 -0.122 0.000 1.104 431 F CA 2.049 59.984 58.000 -0.109 0.000 1.232 431 F CB -0.584 38.349 39.000 -0.110 0.000 0.987 431 F HN 0.151 nan 8.300 nan 0.000 0.475 432 L N 0.822 121.780 121.223 -0.443 0.000 2.093 432 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 432 L C 2.523 179.166 176.870 -0.379 0.000 1.085 432 L CA 1.867 56.373 54.840 -0.557 0.000 0.755 432 L CB -0.930 41.048 42.059 -0.135 0.000 0.904 432 L HN 0.384 nan 8.230 nan 0.000 0.435 433 E N -0.723 119.346 120.200 -0.219 0.000 2.012 433 E HA -0.241 4.107 4.350 -0.003 0.000 0.197 433 E C 2.138 178.644 176.600 -0.158 0.000 1.007 433 E CA 2.259 58.573 56.400 -0.143 0.000 0.816 433 E CB -0.167 29.485 29.700 -0.080 0.000 0.762 433 E HN 0.299 nan 8.360 nan 0.000 0.451 434 V N 1.579 121.394 119.914 -0.166 0.000 2.282 434 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 434 V C 2.596 178.604 176.094 -0.143 0.000 1.057 434 V CA 2.320 64.564 62.300 -0.093 0.000 1.032 434 V CB -0.620 31.130 31.823 -0.121 0.000 0.645 434 V HN 0.335 nan 8.190 nan 0.000 0.447 435 K N -0.257 119.885 120.400 -0.431 0.000 2.015 435 K HA -0.257 4.062 4.320 -0.003 0.000 0.216 435 K C 2.152 178.598 176.600 -0.256 0.000 1.052 435 K CA 2.103 58.081 56.287 -0.514 0.000 0.937 435 K CB -0.202 31.797 32.500 -0.835 0.000 0.719 435 K HN 0.496 nan 8.250 nan 0.000 0.446 436 E N 0.460 120.530 120.200 -0.217 0.000 2.268 436 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 436 E C 2.076 178.639 176.600 -0.062 0.000 0.995 436 E CA 0.629 56.958 56.400 -0.118 0.000 0.836 436 E CB 0.039 29.673 29.700 -0.110 0.000 0.763 436 E HN 0.393 nan 8.360 nan 0.000 0.491 437 L N -0.368 120.833 121.223 -0.035 0.000 2.027 437 L HA -0.143 4.195 4.340 -0.003 0.000 0.206 437 L C 2.286 179.119 176.870 -0.062 0.000 1.074 437 L CA 1.034 55.851 54.840 -0.038 0.000 0.745 437 L CB -0.397 41.656 42.059 -0.009 0.000 0.898 437 L HN 0.056 nan 8.230 nan 0.000 0.433 438 F N -0.013 119.824 119.950 -0.187 0.000 2.234 438 F HA -0.145 4.380 4.527 -0.003 0.000 0.299 438 F C 2.260 177.968 175.800 -0.154 0.000 1.087 438 F CA 1.073 58.956 58.000 -0.195 0.000 1.340 438 F CB -0.474 38.395 39.000 -0.218 0.000 1.031 438 F HN -0.065 nan 8.300 nan 0.000 0.500 439 L N -0.955 120.293 121.223 0.041 0.000 2.201 439 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 439 L C 2.569 179.434 176.870 -0.008 0.000 1.105 439 L CA 0.886 55.737 54.840 0.019 0.000 0.775 439 L CB -0.834 41.231 42.059 0.009 0.000 0.913 439 L HN 0.124 nan 8.230 nan 0.000 0.440 440 A N 0.076 122.874 122.820 -0.036 0.000 1.854 440 A HA -0.085 4.233 4.320 -0.003 0.000 0.214 440 A C 2.576 180.134 177.584 -0.045 0.000 1.192 440 A CA 1.390 53.404 52.037 -0.037 0.000 0.611 440 A CB -0.750 18.219 19.000 -0.053 0.000 0.832 440 A HN 0.335 nan 8.150 nan 0.000 0.442 441 A N -0.253 122.491 122.820 -0.127 0.000 1.884 441 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 441 A C 2.216 179.770 177.584 -0.050 0.000 1.197 441 A CA 2.167 54.105 52.037 -0.166 0.000 0.637 441 A CB -1.333 17.330 19.000 -0.562 0.000 0.827 441 A HN 0.507 nan 8.150 nan 0.000 0.450 442 V N -0.347 119.531 119.914 -0.059 0.000 2.252 442 V HA -0.374 3.745 4.120 -0.003 0.000 0.255 442 V C 2.662 178.774 176.094 0.030 0.000 1.071 442 V CA 2.730 65.031 62.300 0.002 0.000 1.050 442 V CB -0.716 31.114 31.823 0.011 0.000 0.654 442 V HN 0.598 nan 8.190 nan 0.000 0.448 443 R N -1.099 119.416 120.500 0.024 0.000 2.280 443 R HA 0.074 4.412 4.340 -0.003 0.000 0.207 443 R C 2.103 178.430 176.300 0.046 0.000 1.043 443 R CA 0.483 56.602 56.100 0.031 0.000 1.006 443 R CB -0.298 30.016 30.300 0.023 0.000 0.885 443 R HN 0.479 nan 8.270 nan 0.000 0.467 444 L N -0.250 121.014 121.223 0.069 0.000 1.990 444 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 444 L C 0.397 177.311 176.870 0.073 0.000 1.072 444 L CA 1.391 56.288 54.840 0.095 0.000 0.755 444 L CB -0.079 42.079 42.059 0.165 0.000 0.889 444 L HN 0.166 nan 8.230 nan 0.000 0.432 445 D N -1.733 118.714 120.400 0.078 0.000 2.330 445 D HA 0.189 4.828 4.640 -0.003 0.000 0.249 445 D C -2.131 174.201 176.300 0.053 0.000 1.306 445 D CA -1.594 52.441 54.000 0.058 0.000 0.956 445 D CB 1.203 42.038 40.800 0.058 0.000 1.261 445 D HN -0.126 nan 8.370 nan 0.000 0.544 446 P HA 0.057 nan 4.420 nan 0.000 0.257 446 P C 1.135 178.451 177.300 0.028 0.000 1.281 446 P CA 0.273 63.392 63.100 0.032 0.000 0.826 446 P CB 0.260 31.974 31.700 0.024 0.000 1.237 447 T N -3.097 111.474 114.554 0.029 0.000 2.809 447 T HA -0.007 4.341 4.350 -0.003 0.000 0.260 447 T C 1.119 175.836 174.700 0.028 0.000 1.039 447 T CA 0.737 62.852 62.100 0.025 0.000 1.141 447 T CB -0.855 68.026 68.868 0.022 0.000 0.869 447 T HN 0.221 nan 8.240 nan 0.000 0.437 448 S N 0.415 116.137 115.700 0.036 0.000 2.722 448 S HA 0.697 5.165 4.470 -0.003 0.000 0.292 448 S C -0.519 174.110 174.600 0.049 0.000 1.135 448 S CA -1.122 57.103 58.200 0.041 0.000 1.003 448 S CB 0.896 64.124 63.200 0.046 0.000 1.067 448 S HN 0.392 nan 8.310 nan 0.000 0.546 449 I N 1.410 122.009 120.570 0.050 0.000 2.389 449 I HA 0.293 4.461 4.170 -0.003 0.000 0.288 449 I C -0.793 175.367 176.117 0.072 0.000 0.999 449 I CA -0.521 60.809 61.300 0.050 0.000 1.129 449 I CB 1.620 39.639 38.000 0.031 0.000 1.288 449 I HN 0.638 nan 8.210 nan 0.000 0.444 450 D N 9.339 129.797 120.400 0.097 0.000 2.316 450 D HA 0.205 4.843 4.640 -0.003 0.000 0.245 450 D C -1.588 174.762 176.300 0.083 0.000 1.171 450 D CA -2.188 51.894 54.000 0.136 0.000 0.856 450 D CB 1.762 42.707 40.800 0.242 0.000 1.090 450 D HN 0.237 nan 8.370 nan 0.000 0.476 451 P HA -0.019 nan 4.420 nan 0.000 0.227 451 P C 0.541 177.834 177.300 -0.011 0.000 1.161 451 P CA 0.374 63.486 63.100 0.021 0.000 0.788 451 P CB 0.739 32.454 31.700 0.025 0.000 0.822 452 D N -0.352 120.055 120.400 0.011 0.000 2.224 452 D HA -0.062 4.577 4.640 -0.003 0.000 0.205 452 D C 2.063 178.194 176.300 -0.280 0.000 0.965 452 D CA 0.621 54.534 54.000 -0.145 0.000 0.852 452 D CB -0.421 40.348 40.800 -0.052 0.000 0.947 452 D HN -0.026 nan 8.370 nan 0.000 0.494 453 V N 1.009 120.865 119.914 -0.097 0.000 2.283 453 V HA -0.190 3.928 4.120 -0.003 0.000 0.243 453 V C 2.459 178.560 176.094 0.012 0.000 1.039 453 V CA 1.321 63.597 62.300 -0.040 0.000 1.016 453 V CB -0.286 31.491 31.823 -0.078 0.000 0.650 453 V HN 0.161 nan 8.190 nan 0.000 0.449 454 Q N -0.895 118.884 119.800 -0.035 0.000 2.170 454 Q HA -0.226 4.112 4.340 -0.003 0.000 0.203 454 Q C 2.422 178.307 176.000 -0.192 0.000 0.976 454 Q CA 1.896 57.650 55.803 -0.082 0.000 0.858 454 Q CB -1.134 27.563 28.738 -0.069 0.000 0.907 454 Q HN 0.784 nan 8.270 nan 0.000 0.433 455 C N 0.332 119.534 119.300 -0.164 0.000 2.418 455 C HA -0.085 4.373 4.460 -0.003 0.000 0.280 455 C C 2.770 177.607 174.990 -0.254 0.000 1.223 455 C CA 1.483 60.393 59.018 -0.181 0.000 1.736 455 C CB -1.232 26.449 27.740 -0.098 0.000 2.056 455 C HN 0.609 nan 8.230 nan 0.000 0.459 456 G N 0.647 109.302 108.800 -0.242 0.000 2.553 456 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 456 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 456 G C 1.528 176.140 174.900 -0.479 0.000 1.195 456 G CA 1.294 46.179 45.100 -0.358 0.000 0.779 456 G HN 0.605 nan 8.290 nan 0.000 0.577 457 L N 1.732 122.735 121.223 -0.368 0.000 2.043 457 L HA 0.028 4.367 4.340 -0.003 0.000 0.212 457 L C 2.856 179.592 176.870 -0.222 0.000 1.075 457 L CA 2.492 57.147 54.840 -0.308 0.000 0.752 457 L CB -1.033 41.005 42.059 -0.036 0.000 0.891 457 L HN 0.208 nan 8.230 nan 0.000 0.432 458 G N -1.373 107.210 108.800 -0.361 0.000 2.421 458 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 458 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 458 G C 1.604 176.261 174.900 -0.404 0.000 1.171 458 G CA 1.034 45.737 45.100 -0.662 0.000 0.775 458 G HN 0.320 nan 8.290 nan 0.000 0.543 459 V N 0.995 120.740 119.914 -0.282 0.000 2.282 459 V HA -0.224 3.894 4.120 -0.003 0.000 0.249 459 V C 2.983 179.065 176.094 -0.021 0.000 1.057 459 V CA 1.929 64.230 62.300 0.001 0.000 1.032 459 V CB -0.485 31.320 31.823 -0.030 0.000 0.645 459 V HN 0.373 nan 8.190 nan 0.000 0.447 460 L N -1.601 119.523 121.223 -0.165 0.000 1.994 460 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 460 L C 2.374 179.224 176.870 -0.034 0.000 1.071 460 L CA 1.886 56.639 54.840 -0.146 0.000 0.745 460 L CB -0.660 41.146 42.059 -0.423 0.000 0.892 460 L HN 0.229 nan 8.230 nan 0.000 0.431 461 F N 0.096 120.024 119.950 -0.037 0.000 2.250 461 F HA -0.246 4.280 4.527 -0.002 0.000 0.301 461 F C 2.421 178.193 175.800 -0.046 0.000 1.077 461 F CA 1.303 59.285 58.000 -0.029 0.000 1.348 461 F CB -0.347 38.607 39.000 -0.076 0.000 1.040 461 F HN 0.202 nan 8.300 nan 0.000 0.509 462 N N 0.709 119.529 118.700 0.202 0.000 2.106 462 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 462 N C 1.767 177.330 175.510 0.089 0.000 1.029 462 N CA 1.198 54.383 53.050 0.225 0.000 0.848 462 N CB -0.312 38.385 38.487 0.351 0.000 1.007 462 N HN 0.187 nan 8.380 nan 0.000 0.423 463 L N 0.016 121.269 121.223 0.051 0.000 2.012 463 L HA -0.164 4.175 4.340 -0.003 0.000 0.210 463 L C 2.237 179.006 176.870 -0.169 0.000 1.073 463 L CA 1.569 56.382 54.840 -0.045 0.000 0.748 463 L CB -0.812 41.204 42.059 -0.072 0.000 0.891 463 L HN 0.303 nan 8.230 nan 0.000 0.431 464 S N -0.517 115.078 115.700 -0.176 0.000 2.547 464 S HA 0.025 4.493 4.470 -0.003 0.000 0.235 464 S C 1.635 176.105 174.600 -0.217 0.000 0.980 464 S CA 0.612 58.672 58.200 -0.233 0.000 0.941 464 S CB -0.009 63.206 63.200 0.024 0.000 0.763 464 S HN 0.637 nan 8.310 nan 0.000 0.532 465 G N 0.828 109.410 108.800 -0.364 0.000 2.199 465 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.254 465 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.254 465 G C -0.125 174.282 174.900 -0.821 0.000 0.982 465 G CA 0.169 44.830 45.100 -0.731 0.000 0.632 465 G HN 0.620 nan 8.290 nan 0.000 0.529 466 E N 0.577 120.560 120.200 -0.361 0.000 1.775 466 E HA 0.379 4.728 4.350 -0.003 0.000 0.266 466 E C 0.845 177.356 176.600 -0.148 0.000 1.191 466 E CA -0.444 55.861 56.400 -0.158 0.000 1.048 466 E CB -0.120 29.636 29.700 0.092 0.000 1.081 466 E HN 0.669 nan 8.360 nan 0.000 0.434 467 Y N 0.968 121.292 120.300 0.041 0.000 2.220 467 Y HA -0.184 4.364 4.550 -0.003 0.000 0.291 467 Y C 2.167 178.064 175.900 -0.003 0.000 1.129 467 Y CA 0.852 58.977 58.100 0.043 0.000 1.161 467 Y CB 0.107 38.591 38.460 0.041 0.000 0.997 467 Y HN 0.450 nan 8.280 nan 0.000 0.522 468 D N 0.282 120.745 120.400 0.105 0.000 2.218 468 D HA -0.155 4.483 4.640 -0.003 0.000 0.204 468 D C 1.355 177.596 176.300 -0.098 0.000 0.976 468 D CA 1.218 55.226 54.000 0.013 0.000 0.853 468 D CB -0.489 40.310 40.800 -0.002 0.000 0.939 468 D HN 0.250 nan 8.370 nan 0.000 0.481 469 K N 0.204 120.466 120.400 -0.230 0.000 2.155 469 K HA 0.141 4.460 4.320 -0.003 0.000 0.203 469 K C 2.220 178.545 176.600 -0.458 0.000 1.052 469 K CA 1.015 56.988 56.287 -0.522 0.000 0.948 469 K CB -0.066 31.778 32.500 -1.093 0.000 0.728 469 K HN 0.207 nan 8.250 nan 0.000 0.448 470 A N 1.082 123.787 122.820 -0.191 0.000 1.968 470 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 470 A C 2.317 179.937 177.584 0.060 0.000 1.169 470 A CA 0.883 52.905 52.037 -0.026 0.000 0.638 470 A CB -0.454 18.676 19.000 0.216 0.000 0.812 470 A HN 0.025 nan 8.150 nan 0.000 0.446 471 V N 0.929 120.909 119.914 0.110 0.000 2.233 471 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 471 V C 2.211 178.318 176.094 0.022 0.000 1.050 471 V CA 2.473 64.842 62.300 0.114 0.000 1.010 471 V CB -0.914 30.944 31.823 0.057 0.000 0.637 471 V HN 0.512 nan 8.190 nan 0.000 0.444 472 D N -0.631 119.735 120.400 -0.057 0.000 2.172 472 D HA -0.198 4.441 4.640 -0.003 0.000 0.196 472 D C 2.099 178.346 176.300 -0.088 0.000 0.999 472 D CA 1.824 55.776 54.000 -0.081 0.000 0.856 472 D CB -0.570 40.157 40.800 -0.123 0.000 0.934 472 D HN 0.500 nan 8.370 nan 0.000 0.453 473 C N -0.362 118.857 119.300 -0.135 0.000 2.508 473 C HA -0.053 4.405 4.460 -0.003 0.000 0.280 473 C C 2.605 177.487 174.990 -0.180 0.000 1.262 473 C CA -0.025 58.885 59.018 -0.180 0.000 1.706 473 C CB -1.326 26.253 27.740 -0.269 0.000 2.078 473 C HN 0.279 nan 8.230 nan 0.000 0.480 474 F N 1.008 120.912 119.950 -0.075 0.000 2.202 474 F HA -0.188 4.338 4.527 -0.003 0.000 0.301 474 F C 2.609 178.284 175.800 -0.208 0.000 1.082 474 F CA 1.687 59.607 58.000 -0.133 0.000 1.313 474 F CB -0.690 38.233 39.000 -0.127 0.000 1.024 474 F HN 0.208 nan 8.300 nan 0.000 0.495 475 T N -0.539 114.009 114.554 -0.010 0.000 2.857 475 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 475 T C 2.227 176.874 174.700 -0.089 0.000 1.048 475 T CA 1.030 63.071 62.100 -0.099 0.000 1.139 475 T CB -0.370 68.463 68.868 -0.058 0.000 0.874 475 T HN 0.299 nan 8.240 nan 0.000 0.455 476 A N 1.530 124.313 122.820 -0.061 0.000 1.873 476 A HA 0.214 4.532 4.320 -0.003 0.000 0.215 476 A C 2.641 180.198 177.584 -0.045 0.000 1.186 476 A CA 1.715 53.725 52.037 -0.045 0.000 0.616 476 A CB -1.134 17.843 19.000 -0.038 0.000 0.823 476 A HN 0.476 nan 8.150 nan 0.000 0.442 477 A N -0.217 122.569 122.820 -0.056 0.000 1.917 477 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 477 A C 2.172 179.716 177.584 -0.068 0.000 1.182 477 A CA 1.666 53.674 52.037 -0.048 0.000 0.633 477 A CB -0.651 18.323 19.000 -0.042 0.000 0.819 477 A HN 0.482 nan 8.150 nan 0.000 0.448 478 L N 0.412 121.549 121.223 -0.143 0.000 2.141 478 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 478 L C 2.825 179.655 176.870 -0.065 0.000 1.094 478 L CA 1.377 56.090 54.840 -0.213 0.000 0.763 478 L CB -0.368 41.344 42.059 -0.578 0.000 0.908 478 L HN 0.612 nan 8.230 nan 0.000 0.437 479 S N -1.472 114.203 115.700 -0.042 0.000 2.547 479 S HA -0.064 4.404 4.470 -0.003 0.000 0.235 479 S C 1.544 176.161 174.600 0.029 0.000 0.980 479 S CA 0.748 58.957 58.200 0.015 0.000 0.941 479 S CB -0.165 63.041 63.200 0.009 0.000 0.763 479 S HN 0.209 nan 8.310 nan 0.000 0.532 480 V N 0.316 120.242 119.914 0.020 0.000 3.048 480 V HA 0.309 4.428 4.120 -0.003 0.000 0.241 480 V C 1.260 177.381 176.094 0.046 0.000 1.129 480 V CA 0.420 62.741 62.300 0.035 0.000 1.128 480 V CB -0.217 31.625 31.823 0.032 0.000 0.849 480 V HN 0.311 nan 8.190 nan 0.000 0.475 481 R N 1.295 121.816 120.500 0.036 0.000 2.664 481 R HA 0.259 4.598 4.340 -0.003 0.000 0.281 481 R C -2.019 174.341 176.300 0.099 0.000 1.383 481 R CA -1.416 54.718 56.100 0.057 0.000 1.563 481 R CB 1.080 31.400 30.300 0.033 0.000 1.131 481 R HN 0.302 nan 8.270 nan 0.000 0.599 482 P HA -0.058 nan 4.420 nan 0.000 0.234 482 P C -0.090 177.477 177.300 0.444 0.000 1.167 482 P CA 0.799 64.094 63.100 0.326 0.000 0.763 482 P CB 0.427 32.279 31.700 0.254 0.000 0.835 483 N N -0.294 118.575 118.700 0.282 0.000 2.214 483 N HA 0.014 4.752 4.740 -0.003 0.000 0.214 483 N C 0.052 175.726 175.510 0.273 0.000 1.132 483 N CA 0.154 53.363 53.050 0.264 0.000 0.856 483 N CB -0.183 38.406 38.487 0.170 0.000 1.020 483 N HN 0.054 nan 8.380 nan 0.000 0.509 484 D N 0.824 121.364 120.400 0.233 0.000 2.453 484 D HA -0.017 4.621 4.640 -0.003 0.000 0.223 484 D C 1.093 177.492 176.300 0.165 0.000 1.183 484 D CA -0.532 53.499 54.000 0.052 0.000 0.933 484 D CB 0.070 40.841 40.800 -0.049 0.000 1.038 484 D HN 0.300 nan 8.370 nan 0.000 0.513 485 Y N 2.180 122.596 120.300 0.194 0.000 2.333 485 Y HA -0.131 4.417 4.550 -0.003 0.000 0.290 485 Y C 1.831 177.801 175.900 0.118 0.000 1.144 485 Y CA 0.159 58.366 58.100 0.178 0.000 1.228 485 Y CB -0.337 38.087 38.460 -0.060 0.000 0.985 485 Y HN 0.256 nan 8.280 nan 0.000 0.542 486 L N 1.189 122.153 121.223 -0.431 0.000 1.990 486 L HA -0.214 4.125 4.340 -0.003 0.000 0.213 486 L C 2.036 178.915 176.870 0.015 0.000 1.072 486 L CA 2.092 56.842 54.840 -0.149 0.000 0.755 486 L CB -0.903 40.989 42.059 -0.279 0.000 0.889 486 L HN 0.517 nan 8.230 nan 0.000 0.432 487 L N -2.689 118.502 121.223 -0.053 0.000 2.240 487 L HA -0.189 4.150 4.340 -0.003 0.000 0.211 487 L C 2.409 179.165 176.870 -0.189 0.000 1.106 487 L CA 0.722 55.493 54.840 -0.115 0.000 0.793 487 L CB -0.527 41.455 42.059 -0.128 0.000 0.927 487 L HN 0.289 nan 8.230 nan 0.000 0.446 488 W N 0.830 122.134 121.300 0.007 0.000 2.353 488 W HA -0.216 4.443 4.660 -0.002 0.000 0.319 488 W C 2.633 179.149 176.519 -0.006 0.000 1.207 488 W CA 1.634 58.984 57.345 0.010 0.000 1.291 488 W CB -0.551 28.950 29.460 0.068 0.000 1.159 488 W HN 0.205 nan 8.180 nan 0.000 0.478 489 N N 0.655 119.573 118.700 0.363 0.000 2.061 489 N HA -0.231 4.507 4.740 -0.003 0.000 0.193 489 N C 1.590 177.165 175.510 0.109 0.000 1.030 489 N CA 2.121 55.383 53.050 0.355 0.000 0.856 489 N CB -0.303 38.447 38.487 0.437 0.000 1.023 489 N HN 0.020 nan 8.380 nan 0.000 0.424 490 K N -0.417 119.912 120.400 -0.117 0.000 2.032 490 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 490 K C 1.920 178.095 176.600 -0.708 0.000 1.048 490 K CA 1.225 57.213 56.287 -0.499 0.000 0.927 490 K CB -0.432 31.553 32.500 -0.859 0.000 0.712 490 K HN 0.218 nan 8.250 nan 0.000 0.441 491 L N 0.867 121.727 121.223 -0.604 0.000 2.079 491 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 491 L C 2.066 178.788 176.870 -0.248 0.000 1.081 491 L CA 2.005 56.628 54.840 -0.362 0.000 0.752 491 L CB -0.869 41.040 42.059 -0.250 0.000 0.896 491 L HN 0.191 nan 8.230 nan 0.000 0.433 492 G N -1.236 107.390 108.800 -0.289 0.000 2.402 492 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.216 492 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.216 492 G C 1.597 176.313 174.900 -0.306 0.000 1.162 492 G CA 0.771 45.511 45.100 -0.601 0.000 0.777 492 G HN 0.628 nan 8.290 nan 0.000 0.539 493 A N 0.527 123.322 122.820 -0.042 0.000 1.858 493 A HA -0.038 4.280 4.320 -0.003 0.000 0.216 493 A C 2.543 180.081 177.584 -0.076 0.000 1.190 493 A CA 2.567 54.622 52.037 0.030 0.000 0.617 493 A CB -1.136 17.877 19.000 0.022 0.000 0.827 493 A HN 0.293 nan 8.150 nan 0.000 0.443 494 T N 0.607 115.108 114.554 -0.087 0.000 2.759 494 T HA -0.127 4.221 4.350 -0.003 0.000 0.269 494 T C 1.787 176.453 174.700 -0.057 0.000 1.042 494 T CA 1.567 63.667 62.100 0.000 0.000 1.140 494 T CB -0.418 68.563 68.868 0.188 0.000 0.864 494 T HN 0.348 nan 8.240 nan 0.000 0.455 495 L N 0.639 121.814 121.223 -0.080 0.000 2.056 495 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 495 L C 3.028 179.834 176.870 -0.107 0.000 1.078 495 L CA 1.120 55.910 54.840 -0.083 0.000 0.749 495 L CB -0.619 41.376 42.059 -0.107 0.000 0.901 495 L HN 0.241 nan 8.230 nan 0.000 0.433 496 A N 0.062 122.813 122.820 -0.115 0.000 1.972 496 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 496 A C 1.961 179.448 177.584 -0.162 0.000 1.169 496 A CA 1.741 53.724 52.037 -0.090 0.000 0.635 496 A CB -0.499 18.493 19.000 -0.013 0.000 0.810 496 A HN 0.423 nan 8.150 nan 0.000 0.446 497 N N 0.131 118.652 118.700 -0.298 0.000 2.396 497 N HA -0.040 4.698 4.740 -0.003 0.000 0.180 497 N C 1.451 176.658 175.510 -0.505 0.000 1.028 497 N CA 1.161 53.849 53.050 -0.603 0.000 0.893 497 N CB -0.381 37.325 38.487 -1.302 0.000 0.967 497 N HN 0.450 nan 8.380 nan 0.000 0.440 498 G N 0.098 108.752 108.800 -0.243 0.000 3.314 498 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.238 498 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.238 498 G C 0.000 174.878 174.900 -0.038 0.000 1.184 498 G CA -0.362 44.708 45.100 -0.050 0.000 0.806 498 G HN 0.087 nan 8.290 nan 0.000 0.536 499 N N 0.392 119.052 118.700 -0.067 0.000 2.721 499 N HA -0.138 4.600 4.740 -0.003 0.000 0.249 499 N C 0.131 175.622 175.510 -0.031 0.000 1.072 499 N CA 0.835 53.860 53.050 -0.041 0.000 0.710 499 N CB -1.004 37.471 38.487 -0.020 0.000 0.993 499 N HN 0.534 nan 8.380 nan 0.000 0.547 500 Q N -0.871 118.904 119.800 -0.042 0.000 2.916 500 Q HA 0.293 4.631 4.340 -0.003 0.000 0.314 500 Q C 0.634 176.608 176.000 -0.043 0.000 1.194 500 Q CA -0.203 55.579 55.803 -0.036 0.000 1.079 500 Q CB 0.489 29.204 28.738 -0.037 0.000 1.322 500 Q HN 0.153 nan 8.270 nan 0.000 0.500 501 S N 0.958 116.639 115.700 -0.032 0.000 2.399 501 S HA -0.167 4.302 4.470 -0.003 0.000 0.231 501 S C 1.682 176.265 174.600 -0.028 0.000 1.022 501 S CA 1.285 59.471 58.200 -0.024 0.000 0.983 501 S CB 0.228 63.420 63.200 -0.014 0.000 0.803 501 S HN 0.465 nan 8.310 nan 0.000 0.480 502 E N 1.170 121.353 120.200 -0.028 0.000 2.072 502 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 502 E C 1.827 178.405 176.600 -0.037 0.000 0.982 502 E CA 0.976 57.361 56.400 -0.026 0.000 0.803 502 E CB -0.077 29.611 29.700 -0.019 0.000 0.755 502 E HN 0.319 nan 8.360 nan 0.000 0.453 503 E N -0.195 119.980 120.200 -0.042 0.000 2.150 503 E HA -0.074 4.275 4.350 -0.003 0.000 0.193 503 E C 1.701 178.243 176.600 -0.097 0.000 0.985 503 E CA 1.099 57.472 56.400 -0.045 0.000 0.814 503 E CB -0.243 29.437 29.700 -0.034 0.000 0.752 503 E HN 0.348 nan 8.360 nan 0.000 0.466 504 A N 0.253 122.983 122.820 -0.150 0.000 1.854 504 A HA -0.113 4.206 4.320 -0.003 0.000 0.214 504 A C 2.433 179.764 177.584 -0.421 0.000 1.192 504 A CA 1.151 52.981 52.037 -0.345 0.000 0.611 504 A CB -0.840 18.000 19.000 -0.267 0.000 0.832 504 A HN 0.122 nan 8.150 nan 0.000 0.442 505 V N 0.233 120.073 119.914 -0.123 0.000 2.233 505 V HA -0.398 3.720 4.120 -0.003 0.000 0.252 505 V C 3.086 179.151 176.094 -0.048 0.000 1.063 505 V CA 2.505 64.809 62.300 0.006 0.000 1.032 505 V CB -1.389 30.440 31.823 0.009 0.000 0.645 505 V HN 0.654 nan 8.190 nan 0.000 0.446 506 A N -0.409 122.371 122.820 -0.066 0.000 1.917 506 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 506 A C 2.407 179.949 177.584 -0.071 0.000 1.182 506 A CA 2.743 54.745 52.037 -0.058 0.000 0.633 506 A CB -0.931 18.049 19.000 -0.032 0.000 0.819 506 A HN 0.707 nan 8.150 nan 0.000 0.448 507 A N -1.429 121.349 122.820 -0.070 0.000 1.902 507 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 507 A C 2.122 179.723 177.584 0.029 0.000 1.181 507 A CA 1.503 53.578 52.037 0.063 0.000 0.623 507 A CB -0.863 18.132 19.000 -0.009 0.000 0.818 507 A HN 0.672 nan 8.150 nan 0.000 0.443 508 Y N -0.505 119.820 120.300 0.041 0.000 2.181 508 Y HA -0.199 4.349 4.550 -0.003 0.000 0.288 508 Y C 2.808 178.679 175.900 -0.048 0.000 1.146 508 Y CA 1.273 59.376 58.100 0.005 0.000 1.164 508 Y CB -0.200 38.224 38.460 -0.061 0.000 0.982 508 Y HN 0.199 nan 8.280 nan 0.000 0.515 509 R N -0.051 120.480 120.500 0.053 0.000 2.091 509 R HA -0.209 4.129 4.340 -0.003 0.000 0.238 509 R C 2.291 178.527 176.300 -0.108 0.000 1.136 509 R CA 1.577 57.654 56.100 -0.040 0.000 0.959 509 R CB -0.335 29.927 30.300 -0.064 0.000 0.856 509 R HN 0.139 nan 8.270 nan 0.000 0.437 510 R N 1.128 121.497 120.500 -0.219 0.000 2.096 510 R HA -0.052 4.287 4.340 -0.003 0.000 0.235 510 R C 1.904 177.989 176.300 -0.360 0.000 1.127 510 R CA 1.770 57.591 56.100 -0.465 0.000 0.968 510 R CB -0.596 29.072 30.300 -1.054 0.000 0.861 510 R HN 0.236 nan 8.270 nan 0.000 0.440 511 A N 0.382 123.139 122.820 -0.105 0.000 1.873 511 A HA -0.047 4.272 4.320 -0.003 0.000 0.215 511 A C 2.254 179.878 177.584 0.066 0.000 1.186 511 A CA 1.410 53.519 52.037 0.119 0.000 0.616 511 A CB -0.597 18.631 19.000 0.379 0.000 0.823 511 A HN 0.340 nan 8.150 nan 0.000 0.442 512 L N -0.600 120.654 121.223 0.052 0.000 2.083 512 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 512 L C 2.568 179.413 176.870 -0.042 0.000 1.083 512 L CA 1.595 56.444 54.840 0.014 0.000 0.752 512 L CB -0.648 41.411 42.059 0.000 0.000 0.899 512 L HN 0.474 nan 8.230 nan 0.000 0.433 513 E N 0.278 120.435 120.200 -0.072 0.000 2.065 513 E HA -0.272 4.077 4.350 -0.003 0.000 0.201 513 E C 2.270 178.817 176.600 -0.088 0.000 1.016 513 E CA 1.530 57.878 56.400 -0.087 0.000 0.818 513 E CB -0.249 29.377 29.700 -0.124 0.000 0.749 513 E HN 0.453 nan 8.360 nan 0.000 0.453 514 L N -0.355 120.811 121.223 -0.095 0.000 2.217 514 L HA -0.075 4.263 4.340 -0.003 0.000 0.211 514 L C 1.113 177.869 176.870 -0.190 0.000 1.107 514 L CA 0.630 55.422 54.840 -0.080 0.000 0.783 514 L CB 0.267 42.336 42.059 0.017 0.000 0.919 514 L HN 0.062 nan 8.230 nan 0.000 0.442 515 Q N -1.389 118.264 119.800 -0.245 0.000 3.025 515 Q HA 0.190 4.529 4.340 -0.003 0.000 0.216 515 Q C -2.084 173.824 176.000 -0.154 0.000 0.828 515 Q CA -1.286 54.309 55.803 -0.347 0.000 0.806 515 Q CB 1.722 29.930 28.738 -0.884 0.000 1.423 515 Q HN -0.092 nan 8.270 nan 0.000 0.455 516 P HA -0.103 nan 4.420 nan 0.000 0.218 516 P C 0.971 178.267 177.300 -0.006 0.000 1.146 516 P CA 1.271 64.349 63.100 -0.036 0.000 0.813 516 P CB 0.314 31.992 31.700 -0.037 0.000 0.778 517 G N -2.487 106.306 108.800 -0.012 0.000 3.262 517 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.228 517 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.228 517 G C -0.164 174.803 174.900 0.111 0.000 1.197 517 G CA -0.086 45.030 45.100 0.027 0.000 0.819 517 G HN 0.179 nan 8.290 nan 0.000 0.531 518 Y N 2.709 122.973 120.300 -0.060 0.000 2.667 518 Y HA 0.212 4.761 4.550 -0.003 0.000 0.340 518 Y C 1.648 177.548 175.900 -0.001 0.000 1.303 518 Y CA -2.190 55.901 58.100 -0.014 0.000 1.769 518 Y CB -0.364 38.097 38.460 0.001 0.000 1.804 518 Y HN 0.026 nan 8.280 nan 0.000 0.451 519 I N 1.448 122.022 120.570 0.007 0.000 2.130 519 I HA -0.473 3.695 4.170 -0.003 0.000 0.241 519 I C 2.634 178.688 176.117 -0.104 0.000 1.023 519 I CA 2.105 63.376 61.300 -0.049 0.000 1.293 519 I CB -0.919 37.045 38.000 -0.059 0.000 1.001 519 I HN 0.526 nan 8.210 nan 0.000 0.407 520 R N 1.000 121.365 120.500 -0.226 0.000 2.134 520 R HA -0.221 4.118 4.340 -0.003 0.000 0.248 520 R C 2.208 178.359 176.300 -0.249 0.000 1.143 520 R CA 2.579 58.534 56.100 -0.243 0.000 0.957 520 R CB -0.627 29.415 30.300 -0.429 0.000 0.867 520 R HN 0.270 nan 8.270 nan 0.000 0.441 521 S N 0.130 115.661 115.700 -0.282 0.000 2.402 521 S HA -0.055 4.413 4.470 -0.003 0.000 0.229 521 S C 1.859 176.296 174.600 -0.272 0.000 1.021 521 S CA 1.173 59.240 58.200 -0.222 0.000 0.974 521 S CB -0.223 63.029 63.200 0.088 0.000 0.800 521 S HN 0.430 nan 8.310 nan 0.000 0.484 522 R N -0.630 119.785 120.500 -0.143 0.000 2.115 522 R HA -0.074 4.264 4.340 -0.003 0.000 0.226 522 R C 2.146 178.406 176.300 -0.067 0.000 1.100 522 R CA 1.002 57.025 56.100 -0.128 0.000 0.980 522 R CB -0.258 30.018 30.300 -0.040 0.000 0.875 522 R HN 0.460 nan 8.270 nan 0.000 0.445 523 Y N 1.581 121.793 120.300 -0.148 0.000 2.130 523 Y HA -0.121 4.427 4.550 -0.003 0.000 0.287 523 Y C 1.748 177.595 175.900 -0.089 0.000 1.124 523 Y CA 1.423 59.520 58.100 -0.006 0.000 1.118 523 Y CB -0.604 37.821 38.460 -0.059 0.000 0.994 523 Y HN 0.051 nan 8.280 nan 0.000 0.497 524 N N 0.857 119.279 118.700 -0.464 0.000 2.036 524 N HA -0.260 4.479 4.740 -0.003 0.000 0.199 524 N C 1.974 177.057 175.510 -0.712 0.000 1.036 524 N CA 1.883 54.463 53.050 -0.784 0.000 0.870 524 N CB -1.142 36.540 38.487 -1.342 0.000 1.055 524 N HN 0.455 nan 8.380 nan 0.000 0.436 525 L N 0.948 121.712 121.223 -0.766 0.000 2.051 525 L HA -0.120 4.218 4.340 -0.003 0.000 0.214 525 L C 2.081 178.778 176.870 -0.288 0.000 1.076 525 L CA 2.239 56.864 54.840 -0.358 0.000 0.758 525 L CB -1.086 40.727 42.059 -0.410 0.000 0.890 525 L HN 0.234 nan 8.230 nan 0.000 0.433 526 G N -0.741 107.859 108.800 -0.332 0.000 2.408 526 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 526 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 526 G C 1.629 176.380 174.900 -0.249 0.000 1.150 526 G CA 0.929 45.734 45.100 -0.492 0.000 0.776 526 G HN 0.470 nan 8.290 nan 0.000 0.542 527 I N 0.980 121.517 120.570 -0.055 0.000 2.099 527 I HA -0.215 3.954 4.170 -0.003 0.000 0.239 527 I C 3.017 179.126 176.117 -0.014 0.000 1.066 527 I CA 1.371 62.670 61.300 -0.003 0.000 1.324 527 I CB -0.220 37.644 38.000 -0.227 0.000 1.037 527 I HN 0.096 nan 8.210 nan 0.000 0.401 528 S N -0.367 115.316 115.700 -0.029 0.000 2.420 528 S HA -0.227 4.242 4.470 -0.003 0.000 0.237 528 S C 2.104 176.704 174.600 0.001 0.000 1.023 528 S CA 1.302 59.516 58.200 0.024 0.000 0.991 528 S CB -0.496 62.777 63.200 0.121 0.000 0.792 528 S HN 0.503 nan 8.310 nan 0.000 0.488 529 C N 1.414 120.702 119.300 -0.020 0.000 2.429 529 C HA -0.015 4.443 4.460 -0.003 0.000 0.277 529 C C 2.442 177.403 174.990 -0.050 0.000 1.262 529 C CA 0.267 59.264 59.018 -0.035 0.000 1.733 529 C CB -1.279 26.437 27.740 -0.040 0.000 2.010 529 C HN 0.573 nan 8.230 nan 0.000 0.483 530 I N 1.580 122.156 120.570 0.011 0.000 2.286 530 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 530 I C 1.741 177.880 176.117 0.037 0.000 1.115 530 I CA 1.552 62.906 61.300 0.090 0.000 1.392 530 I CB -1.147 36.959 38.000 0.177 0.000 1.065 530 I HN 0.439 nan 8.210 nan 0.000 0.418 531 N N 1.088 119.799 118.700 0.018 0.000 2.520 531 N HA -0.061 4.677 4.740 -0.003 0.000 0.185 531 N C 1.592 177.089 175.510 -0.021 0.000 1.068 531 N CA 0.887 53.941 53.050 0.006 0.000 0.911 531 N CB -0.011 38.477 38.487 0.002 0.000 0.961 531 N HN 0.418 nan 8.380 nan 0.000 0.446 532 L N -1.310 119.880 121.223 -0.055 0.000 2.766 532 L HA 0.276 4.614 4.340 -0.003 0.000 0.242 532 L C 1.178 177.969 176.870 -0.132 0.000 1.136 532 L CA 0.011 54.809 54.840 -0.071 0.000 0.933 532 L CB 0.349 42.375 42.059 -0.055 0.000 1.241 532 L HN 0.132 nan 8.230 nan 0.000 0.522 533 G N 0.474 109.127 108.800 -0.245 0.000 2.179 533 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.260 533 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.260 533 G C 0.536 175.075 174.900 -0.601 0.000 0.977 533 G CA 0.131 44.944 45.100 -0.478 0.000 0.641 533 G HN 0.427 nan 8.290 nan 0.000 0.533 534 A N 0.366 122.968 122.820 -0.363 0.000 3.091 534 A HA 0.645 4.963 4.320 -0.003 0.000 0.264 534 A C 0.994 178.465 177.584 -0.189 0.000 1.673 534 A CA 0.802 52.708 52.037 -0.218 0.000 1.362 534 A CB -0.618 18.313 19.000 -0.115 0.000 1.137 534 A HN 0.675 nan 8.150 nan 0.000 0.617 535 H N 0.080 119.145 119.070 -0.008 0.000 2.357 535 H HA -0.123 4.431 4.556 -0.003 0.000 0.301 535 H C 2.347 177.652 175.328 -0.039 0.000 1.082 535 H CA 1.902 57.948 56.048 -0.004 0.000 1.342 535 H CB 0.177 29.961 29.762 0.037 0.000 1.389 535 H HN 0.661 nan 8.280 nan 0.000 0.511 536 R N 1.214 121.772 120.500 0.096 0.000 2.082 536 R HA -0.199 4.140 4.340 -0.003 0.000 0.234 536 R C 2.260 178.491 176.300 -0.115 0.000 1.136 536 R CA 2.020 58.144 56.100 0.041 0.000 0.935 536 R CB -0.160 30.190 30.300 0.084 0.000 0.842 536 R HN 0.384 nan 8.270 nan 0.000 0.430 537 E N -0.433 119.678 120.200 -0.149 0.000 2.171 537 E HA -0.245 4.103 4.350 -0.003 0.000 0.197 537 E C 1.699 178.000 176.600 -0.500 0.000 0.997 537 E CA 1.333 57.544 56.400 -0.315 0.000 0.810 537 E CB -0.118 29.460 29.700 -0.202 0.000 0.738 537 E HN 0.540 nan 8.360 nan 0.000 0.467 538 A N 0.260 122.893 122.820 -0.311 0.000 1.855 538 A HA -0.139 4.179 4.320 -0.003 0.000 0.215 538 A C 2.408 179.614 177.584 -0.629 0.000 1.191 538 A CA 1.439 53.199 52.037 -0.461 0.000 0.613 538 A CB -0.780 18.058 19.000 -0.270 0.000 0.829 538 A HN 0.208 nan 8.150 nan 0.000 0.442 539 V N 0.303 120.024 119.914 -0.321 0.000 2.278 539 V HA -0.368 3.750 4.120 -0.003 0.000 0.251 539 V C 2.449 178.310 176.094 -0.388 0.000 1.062 539 V CA 2.587 64.708 62.300 -0.299 0.000 1.038 539 V CB -1.038 30.484 31.823 -0.501 0.000 0.646 539 V HN 0.661 nan 8.190 nan 0.000 0.447 540 E N -1.016 118.927 120.200 -0.429 0.000 2.058 540 E HA -0.239 4.110 4.350 -0.003 0.000 0.194 540 E C 2.265 178.688 176.600 -0.297 0.000 0.997 540 E CA 1.549 57.735 56.400 -0.358 0.000 0.801 540 E CB -0.254 29.232 29.700 -0.357 0.000 0.746 540 E HN 0.684 nan 8.360 nan 0.000 0.450 541 H N -0.428 118.463 119.070 -0.299 0.000 2.387 541 H HA -0.113 4.442 4.556 -0.003 0.000 0.299 541 H C 2.017 177.238 175.328 -0.178 0.000 1.090 541 H CA 1.086 56.970 56.048 -0.273 0.000 1.332 541 H CB -0.450 29.083 29.762 -0.381 0.000 1.386 541 H HN 0.261 nan 8.280 nan 0.000 0.516 542 F N 0.327 120.273 119.950 -0.006 0.000 2.206 542 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 542 F C 2.510 178.190 175.800 -0.200 0.000 1.090 542 F CA 0.104 58.053 58.000 -0.084 0.000 1.323 542 F CB -0.172 38.766 39.000 -0.105 0.000 1.028 542 F HN 0.006 nan 8.300 nan 0.000 0.492 543 L N -0.317 120.888 121.223 -0.030 0.000 2.056 543 L HA -0.171 4.168 4.340 -0.003 0.000 0.207 543 L C 2.536 179.355 176.870 -0.085 0.000 1.078 543 L CA 1.033 55.801 54.840 -0.119 0.000 0.749 543 L CB -0.518 41.468 42.059 -0.122 0.000 0.901 543 L HN 0.049 nan 8.230 nan 0.000 0.433 544 E N 0.242 120.416 120.200 -0.044 0.000 2.106 544 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 544 E C 2.234 178.818 176.600 -0.027 0.000 0.984 544 E CA 1.309 57.696 56.400 -0.022 0.000 0.806 544 E CB -0.051 29.654 29.700 0.008 0.000 0.750 544 E HN 0.441 nan 8.360 nan 0.000 0.458 545 A N 1.188 123.997 122.820 -0.018 0.000 1.858 545 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 545 A C 2.426 179.948 177.584 -0.102 0.000 1.190 545 A CA 1.249 53.264 52.037 -0.038 0.000 0.617 545 A CB -0.874 18.128 19.000 0.004 0.000 0.827 545 A HN 0.221 nan 8.150 nan 0.000 0.443 546 L N -0.299 120.817 121.223 -0.178 0.000 2.021 546 L HA -0.286 4.052 4.340 -0.003 0.000 0.215 546 L C 2.622 179.418 176.870 -0.123 0.000 1.074 546 L CA 1.765 56.454 54.840 -0.252 0.000 0.760 546 L CB -0.669 41.112 42.059 -0.464 0.000 0.889 546 L HN 0.462 nan 8.230 nan 0.000 0.433 547 N N 0.160 118.809 118.700 -0.085 0.000 2.084 547 N HA -0.186 4.553 4.740 -0.003 0.000 0.190 547 N C 1.914 177.412 175.510 -0.020 0.000 1.030 547 N CA 1.656 54.686 53.050 -0.033 0.000 0.849 547 N CB -0.153 38.322 38.487 -0.020 0.000 1.012 547 N HN 0.218 nan 8.380 nan 0.000 0.423 548 M N 0.381 119.965 119.600 -0.026 0.000 2.149 548 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 548 M C 2.116 178.408 176.300 -0.013 0.000 1.064 548 M CA 1.445 56.736 55.300 -0.015 0.000 1.102 548 M CB -0.202 32.390 32.600 -0.014 0.000 1.369 548 M HN 0.211 nan 8.290 nan 0.000 0.408 549 Q N -0.484 119.299 119.800 -0.028 0.000 2.079 549 Q HA -0.192 4.146 4.340 -0.003 0.000 0.200 549 Q C 2.146 178.146 176.000 0.000 0.000 0.974 549 Q CA 1.438 57.229 55.803 -0.020 0.000 0.840 549 Q CB -0.173 28.538 28.738 -0.045 0.000 0.898 549 Q HN 0.447 nan 8.270 nan 0.000 0.430 550 R N 1.138 121.641 120.500 0.005 0.000 2.073 550 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 550 R C 1.872 178.183 176.300 0.019 0.000 1.134 550 R CA 1.592 57.707 56.100 0.025 0.000 0.952 550 R CB 0.067 30.389 30.300 0.038 0.000 0.850 550 R HN 0.003 nan 8.270 nan 0.000 0.433 551 K N 0.111 120.517 120.400 0.011 0.000 2.280 551 K HA -0.046 4.273 4.320 -0.003 0.000 0.202 551 K C 0.627 177.232 176.600 0.008 0.000 1.047 551 K CA 0.914 57.207 56.287 0.009 0.000 0.942 551 K CB -0.027 32.476 32.500 0.005 0.000 0.739 551 K HN -0.000 nan 8.250 nan 0.000 0.457 552 S N 1.135 116.840 115.700 0.009 0.000 2.423 552 S HA 0.097 4.566 4.470 -0.003 0.000 0.302 552 S C 0.866 175.474 174.600 0.013 0.000 1.143 552 S CA -0.542 57.664 58.200 0.011 0.000 1.080 552 S CB 0.227 63.435 63.200 0.014 0.000 1.081 552 S HN 0.127 nan 8.310 nan 0.000 0.522 553 R N 3.605 124.112 120.500 0.010 0.000 2.057 553 R HA 0.279 4.617 4.340 -0.003 0.000 0.224 553 R C 1.407 177.714 176.300 0.012 0.000 1.136 553 R CA 0.917 57.024 56.100 0.011 0.000 0.968 553 R CB -1.017 29.288 30.300 0.008 0.000 0.863 553 R HN 0.849 nan 8.270 nan 0.000 0.433 554 G N 0.321 109.126 108.800 0.008 0.000 2.462 554 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.685 554 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.685 554 G C -2.283 172.618 174.900 0.001 0.000 1.295 554 G CA -0.345 44.760 45.100 0.008 0.000 0.941 554 G HN 0.074 nan 8.290 nan 0.000 0.554 555 P HA 0.183 nan 4.420 nan 0.000 0.255 555 P C 0.344 177.644 177.300 0.001 0.000 1.248 555 P CA 0.483 63.581 63.100 -0.004 0.000 0.807 555 P CB 0.310 32.006 31.700 -0.007 0.000 1.150 556 R N -0.523 119.980 120.500 0.005 0.000 2.518 556 R HA 0.375 4.713 4.340 -0.003 0.000 0.296 556 R C 1.132 177.437 176.300 0.008 0.000 1.080 556 R CA -0.268 55.836 56.100 0.007 0.000 0.922 556 R CB 1.108 31.413 30.300 0.008 0.000 1.184 556 R HN -0.107 nan 8.270 nan 0.000 0.445 557 G N 2.305 111.110 108.800 0.007 0.000 3.566 557 G HA2 -0.489 3.469 3.960 -0.003 0.000 0.282 557 G HA3 -0.489 3.469 3.960 -0.003 0.000 0.282 557 G C 1.054 175.960 174.900 0.011 0.000 1.220 557 G CA 1.867 46.971 45.100 0.008 0.000 1.031 557 G HN 0.863 nan 8.290 nan 0.000 0.771 558 E N -0.629 119.578 120.200 0.011 0.000 2.707 558 E HA -0.299 4.050 4.350 -0.003 0.000 0.265 558 E C 1.520 178.129 176.600 0.016 0.000 1.134 558 E CA 2.718 59.125 56.400 0.013 0.000 1.381 558 E CB -0.586 29.123 29.700 0.014 0.000 1.212 558 E HN 1.964 nan 8.360 nan 0.000 0.419 559 G N -2.232 106.578 108.800 0.017 0.000 2.396 559 G HA2 0.200 4.158 3.960 -0.003 0.000 0.254 559 G HA3 0.200 4.158 3.960 -0.003 0.000 0.254 559 G C -0.209 174.705 174.900 0.024 0.000 1.248 559 G CA -0.265 44.849 45.100 0.022 0.000 1.033 559 G HN 0.821 nan 8.290 nan 0.000 0.502 560 G N -1.026 107.792 108.800 0.031 0.000 2.732 560 G HA2 0.820 4.778 3.960 -0.003 0.000 0.295 560 G HA3 0.820 4.778 3.960 -0.003 0.000 0.295 560 G C -0.096 174.827 174.900 0.039 0.000 1.456 560 G CA 0.743 45.861 45.100 0.030 0.000 1.050 560 G HN 2.042 nan 8.290 nan 0.000 0.525 561 A N 3.477 126.317 122.820 0.033 0.000 2.438 561 A HA 0.610 4.928 4.320 -0.003 0.000 0.280 561 A C 0.573 178.181 177.584 0.041 0.000 1.160 561 A CA 0.102 52.162 52.037 0.039 0.000 0.821 561 A CB -0.115 18.901 19.000 0.026 0.000 1.101 561 A HN 0.670 nan 8.150 nan 0.000 0.515 562 M N 1.989 121.639 119.600 0.084 0.000 2.367 562 M HA 0.279 4.757 4.480 -0.003 0.000 0.339 562 M C 0.235 176.597 176.300 0.104 0.000 1.177 562 M CA -0.048 55.304 55.300 0.086 0.000 1.068 562 M CB 1.676 34.404 32.600 0.213 0.000 1.602 562 M HN 0.603 nan 8.290 nan 0.000 0.457 563 S N 1.461 117.159 115.700 -0.003 0.000 2.525 563 S HA 0.143 4.612 4.470 -0.003 0.000 0.278 563 S C 0.796 175.442 174.600 0.077 0.000 1.234 563 S CA -0.745 57.442 58.200 -0.021 0.000 1.058 563 S CB 1.074 64.180 63.200 -0.157 0.000 0.983 563 S HN 0.576 nan 8.310 nan 0.000 0.495 564 E N 2.548 122.808 120.200 0.100 0.000 2.150 564 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 564 E C 1.593 178.211 176.600 0.030 0.000 0.985 564 E CA 0.692 57.172 56.400 0.133 0.000 0.814 564 E CB -0.255 29.473 29.700 0.046 0.000 0.752 564 E HN 0.593 nan 8.360 nan 0.000 0.466 565 N N 0.900 119.557 118.700 -0.072 0.000 2.037 565 N HA -0.154 4.585 4.740 -0.003 0.000 0.196 565 N C 1.820 177.167 175.510 -0.272 0.000 1.034 565 N CA 1.425 54.388 53.050 -0.146 0.000 0.861 565 N CB -0.149 38.220 38.487 -0.197 0.000 1.039 565 N HN 0.129 nan 8.380 nan 0.000 0.427 566 I N -1.536 118.757 120.570 -0.462 0.000 2.439 566 I HA -0.182 3.987 4.170 -0.003 0.000 0.251 566 I C 1.579 177.431 176.117 -0.441 0.000 1.139 566 I CA 0.600 61.498 61.300 -0.669 0.000 1.438 566 I CB -0.288 37.262 38.000 -0.751 0.000 1.085 566 I HN 0.302 nan 8.210 nan 0.000 0.427 567 W N 1.596 122.747 121.300 -0.248 0.000 2.355 567 W HA -0.229 4.429 4.660 -0.003 0.000 0.309 567 W C 3.131 179.548 176.519 -0.171 0.000 1.206 567 W CA 1.703 58.945 57.345 -0.171 0.000 1.284 567 W CB -0.358 29.030 29.460 -0.119 0.000 1.145 567 W HN 0.160 nan 8.180 nan 0.000 0.502 568 S N -0.919 114.829 115.700 0.079 0.000 2.356 568 S HA -0.214 4.255 4.470 -0.003 0.000 0.223 568 S C 1.588 176.146 174.600 -0.069 0.000 1.032 568 S CA 1.851 60.053 58.200 0.004 0.000 1.005 568 S CB -1.298 61.897 63.200 -0.010 0.000 0.867 568 S HN 0.186 nan 8.310 nan 0.000 0.449 569 T N 2.836 117.295 114.554 -0.158 0.000 2.759 569 T HA -0.005 4.344 4.350 -0.003 0.000 0.269 569 T C 1.666 176.181 174.700 -0.308 0.000 1.042 569 T CA 1.342 63.287 62.100 -0.259 0.000 1.140 569 T CB -0.588 68.026 68.868 -0.423 0.000 0.864 569 T HN 0.281 nan 8.240 nan 0.000 0.455 570 L N 1.255 122.282 121.223 -0.327 0.000 2.046 570 L HA 0.027 4.366 4.340 -0.003 0.000 0.208 570 L C 2.479 179.339 176.870 -0.016 0.000 1.077 570 L CA 1.659 56.430 54.840 -0.115 0.000 0.747 570 L CB -0.498 41.497 42.059 -0.105 0.000 0.896 570 L HN 0.001 nan 8.230 nan 0.000 0.432 571 R N -0.614 119.874 120.500 -0.019 0.000 2.105 571 R HA -0.160 4.178 4.340 -0.003 0.000 0.239 571 R C 2.319 178.541 176.300 -0.130 0.000 1.135 571 R CA 1.764 57.820 56.100 -0.074 0.000 0.967 571 R CB -0.704 29.555 30.300 -0.067 0.000 0.861 571 R HN 0.436 nan 8.270 nan 0.000 0.442 572 L N -0.125 121.050 121.223 -0.080 0.000 2.044 572 L HA -0.100 4.238 4.340 -0.003 0.000 0.205 572 L C 2.464 179.309 176.870 -0.042 0.000 1.075 572 L CA 1.133 55.932 54.840 -0.068 0.000 0.747 572 L CB -0.403 41.634 42.059 -0.037 0.000 0.903 572 L HN 0.153 nan 8.230 nan 0.000 0.435 573 A N 0.040 122.882 122.820 0.036 0.000 1.908 573 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 573 A C 2.133 179.737 177.584 0.034 0.000 1.181 573 A CA 1.602 53.702 52.037 0.105 0.000 0.627 573 A CB -0.806 18.377 19.000 0.304 0.000 0.818 573 A HN 0.438 nan 8.150 nan 0.000 0.445 574 L N -0.232 121.004 121.223 0.022 0.000 2.083 574 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 574 L C 2.842 179.740 176.870 0.045 0.000 1.083 574 L CA 1.426 56.309 54.840 0.071 0.000 0.752 574 L CB -0.422 41.663 42.059 0.043 0.000 0.899 574 L HN 0.342 nan 8.230 nan 0.000 0.433 575 S N -0.256 115.367 115.700 -0.129 0.000 2.356 575 S HA -0.160 4.308 4.470 -0.003 0.000 0.223 575 S C 1.908 176.497 174.600 -0.018 0.000 1.032 575 S CA 1.502 59.659 58.200 -0.073 0.000 1.005 575 S CB -0.255 62.867 63.200 -0.131 0.000 0.867 575 S HN 0.359 nan 8.310 nan 0.000 0.449 576 M N 0.385 119.890 119.600 -0.159 0.000 2.476 576 M HA 0.058 4.536 4.480 -0.003 0.000 0.262 576 M C 1.929 178.010 176.300 -0.366 0.000 1.079 576 M CA 0.608 55.685 55.300 -0.372 0.000 1.104 576 M CB -0.238 31.901 32.600 -0.769 0.000 1.409 576 M HN 0.211 nan 8.290 nan 0.000 0.467 577 L N -0.020 121.131 121.223 -0.119 0.000 2.127 577 L HA 0.170 4.508 4.340 -0.003 0.000 0.203 577 L C 1.438 178.374 176.870 0.111 0.000 1.080 577 L CA 1.894 56.778 54.840 0.073 0.000 0.768 577 L CB -0.356 41.813 42.059 0.182 0.000 0.924 577 L HN 0.456 nan 8.230 nan 0.000 0.444 578 G N -0.619 108.279 108.800 0.163 0.000 2.141 578 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.242 578 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.242 578 G C 0.498 175.464 174.900 0.110 0.000 0.982 578 G CA 0.381 45.578 45.100 0.161 0.000 0.662 578 G HN 0.419 nan 8.290 nan 0.000 0.527 579 Q N 1.065 120.992 119.800 0.211 0.000 3.159 579 Q HA 0.584 4.923 4.340 -0.003 0.000 0.280 579 Q C 1.805 177.721 176.000 -0.141 0.000 1.403 579 Q CA 0.761 56.627 55.803 0.104 0.000 0.957 579 Q CB -0.382 28.507 28.738 0.252 0.000 1.729 579 Q HN 0.318 nan 8.270 nan 0.000 0.551 580 S N 1.622 116.998 115.700 -0.540 0.000 2.389 580 S HA -0.215 4.253 4.470 -0.003 0.000 0.231 580 S C 0.999 175.239 174.600 -0.599 0.000 1.052 580 S CA 1.752 59.284 58.200 -1.114 0.000 1.053 580 S CB -0.178 62.667 63.200 -0.592 0.000 0.886 580 S HN 0.874 nan 8.310 nan 0.000 0.456 581 D N 1.197 121.445 120.400 -0.254 0.000 2.378 581 D HA 0.070 4.708 4.640 -0.003 0.000 0.222 581 D C 1.216 177.517 176.300 0.002 0.000 0.980 581 D CA 0.806 54.741 54.000 -0.108 0.000 0.907 581 D CB -0.304 40.443 40.800 -0.088 0.000 0.899 581 D HN 0.448 nan 8.370 nan 0.000 0.527 582 A N -0.640 122.238 122.820 0.098 0.000 2.308 582 A HA 0.089 4.408 4.320 -0.003 0.000 0.217 582 A C 1.147 178.972 177.584 0.401 0.000 1.216 582 A CA -0.196 52.004 52.037 0.271 0.000 0.864 582 A CB -0.378 18.863 19.000 0.402 0.000 0.902 582 A HN 0.069 nan 8.150 nan 0.000 0.499 583 Y N -0.007 120.351 120.300 0.097 0.000 2.243 583 Y HA 0.021 4.570 4.550 -0.002 0.000 0.293 583 Y C 2.632 178.569 175.900 0.061 0.000 1.124 583 Y CA 0.493 58.642 58.100 0.082 0.000 1.159 583 Y CB -1.282 37.211 38.460 0.055 0.000 1.008 583 Y HN 0.309 nan 8.280 nan 0.000 0.527 584 G N -0.175 108.751 108.800 0.210 0.000 2.440 584 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 584 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 584 G C 1.962 176.913 174.900 0.086 0.000 1.154 584 G CA 1.290 46.457 45.100 0.112 0.000 0.767 584 G HN 0.452 nan 8.290 nan 0.000 0.552 585 A N 1.231 124.120 122.820 0.115 0.000 1.877 585 A HA 0.257 4.575 4.320 -0.003 0.000 0.216 585 A C 2.849 180.498 177.584 0.108 0.000 1.186 585 A CA 2.308 54.411 52.037 0.110 0.000 0.620 585 A CB -0.887 18.206 19.000 0.155 0.000 0.822 585 A HN 0.853 nan 8.150 nan 0.000 0.443 586 A N -0.015 122.907 122.820 0.169 0.000 1.940 586 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 586 A C 1.729 179.309 177.584 -0.006 0.000 1.176 586 A CA 2.050 54.203 52.037 0.192 0.000 0.631 586 A CB -0.583 18.533 19.000 0.192 0.000 0.814 586 A HN 0.466 nan 8.150 nan 0.000 0.446 587 D N -0.356 120.034 120.400 -0.018 0.000 2.224 587 D HA 0.090 4.728 4.640 -0.003 0.000 0.205 587 D C 1.898 178.111 176.300 -0.146 0.000 0.965 587 D CA 1.240 55.192 54.000 -0.080 0.000 0.852 587 D CB -0.248 40.537 40.800 -0.025 0.000 0.947 587 D HN 0.436 nan 8.370 nan 0.000 0.494 588 A N 0.032 122.779 122.820 -0.122 0.000 2.238 588 A HA 0.109 4.427 4.320 -0.003 0.000 0.208 588 A C 0.776 178.205 177.584 -0.258 0.000 1.177 588 A CA 0.077 52.029 52.037 -0.142 0.000 0.804 588 A CB -0.101 18.858 19.000 -0.067 0.000 0.823 588 A HN 0.031 nan 8.150 nan 0.000 0.482 589 R N -0.841 119.378 120.500 -0.467 0.000 3.656 589 R HA -0.149 4.189 4.340 -0.003 0.000 0.297 589 R C -0.704 175.389 176.300 -0.345 0.000 1.166 589 R CA 0.903 56.447 56.100 -0.926 0.000 0.799 589 R CB -2.448 27.318 30.300 -0.890 0.000 1.285 589 R HN 0.565 nan 8.270 nan 0.000 0.477 590 D N -0.032 120.343 120.400 -0.042 0.000 2.500 590 D HA 0.122 4.761 4.640 -0.003 0.000 0.219 590 D C 1.069 177.527 176.300 0.263 0.000 1.137 590 D CA -0.399 53.667 54.000 0.110 0.000 0.946 590 D CB 0.441 41.279 40.800 0.065 0.000 1.022 590 D HN 0.131 nan 8.370 nan 0.000 0.518 591 L N 2.758 124.200 121.223 0.366 0.000 2.046 591 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 591 L C 1.905 178.884 176.870 0.181 0.000 1.077 591 L CA 1.656 56.686 54.840 0.316 0.000 0.747 591 L CB -0.650 41.559 42.059 0.249 0.000 0.896 591 L HN 0.246 nan 8.230 nan 0.000 0.432 592 S N -0.926 114.860 115.700 0.144 0.000 2.359 592 S HA -0.205 4.263 4.470 -0.003 0.000 0.224 592 S C 1.798 176.459 174.600 0.103 0.000 1.035 592 S CA 1.848 60.109 58.200 0.102 0.000 1.018 592 S CB -0.618 62.629 63.200 0.080 0.000 0.876 592 S HN 0.619 nan 8.310 nan 0.000 0.448 593 T N 2.905 117.526 114.554 0.110 0.000 2.708 593 T HA 0.023 4.372 4.350 -0.003 0.000 0.266 593 T C 1.790 176.572 174.700 0.137 0.000 1.037 593 T CA 0.993 63.154 62.100 0.102 0.000 1.146 593 T CB -0.485 68.438 68.868 0.092 0.000 0.865 593 T HN 0.225 nan 8.240 nan 0.000 0.435 594 L N 0.440 121.779 121.223 0.193 0.000 1.970 594 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 594 L C 2.559 179.611 176.870 0.304 0.000 1.071 594 L CA 1.351 56.363 54.840 0.286 0.000 0.751 594 L CB -0.772 41.458 42.059 0.285 0.000 0.889 594 L HN 0.238 nan 8.230 nan 0.000 0.432 595 L N -0.682 120.659 121.223 0.197 0.000 1.997 595 L HA -0.308 4.030 4.340 -0.003 0.000 0.216 595 L C 2.652 179.617 176.870 0.157 0.000 1.074 595 L CA 2.115 57.049 54.840 0.158 0.000 0.763 595 L CB -1.031 41.084 42.059 0.093 0.000 0.890 595 L HN 0.337 nan 8.230 nan 0.000 0.434 596 T N -0.686 113.934 114.554 0.111 0.000 2.788 596 T HA -0.214 4.134 4.350 -0.003 0.000 0.268 596 T C 1.873 176.598 174.700 0.042 0.000 1.044 596 T CA 1.484 63.625 62.100 0.067 0.000 1.139 596 T CB -0.213 68.684 68.868 0.047 0.000 0.867 596 T HN 0.245 nan 8.240 nan 0.000 0.454 597 M N -0.063 119.562 119.600 0.042 0.000 2.159 597 M HA -0.002 4.476 4.480 -0.003 0.000 0.263 597 M C 1.234 177.370 176.300 -0.273 0.000 1.063 597 M CA 1.695 56.926 55.300 -0.114 0.000 1.110 597 M CB -0.337 32.176 32.600 -0.145 0.000 1.374 597 M HN 0.199 nan 8.290 nan 0.000 0.411 598 F N -0.271 119.693 119.950 0.023 0.000 2.693 598 F HA 0.297 4.823 4.527 -0.003 0.000 0.303 598 F C 1.413 177.212 175.800 -0.000 0.000 1.097 598 F CA 0.204 58.211 58.000 0.011 0.000 1.330 598 F CB 0.007 39.014 39.000 0.011 0.000 1.067 598 F HN 0.293 nan 8.300 nan 0.000 0.565 599 G N 1.479 110.341 108.800 0.103 0.000 2.256 599 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.272 599 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.272 599 G C -0.598 174.343 174.900 0.068 0.000 1.076 599 G CA -0.357 44.780 45.100 0.061 0.000 0.882 599 G HN 0.127 nan 8.290 nan 0.000 0.497 600 L N 0.882 122.154 121.223 0.081 0.000 2.334 600 L HA 0.695 5.033 4.340 -0.003 0.000 0.273 600 L C -1.606 175.289 176.870 0.043 0.000 1.013 600 L CA -2.541 52.333 54.840 0.057 0.000 0.816 600 L CB 1.473 43.567 42.059 0.059 0.000 1.278 600 L HN 0.032 nan 8.230 nan 0.000 0.431 601 P HA 0.105 nan 4.420 nan 0.000 0.271 601 P C -0.471 176.845 177.300 0.026 0.000 1.216 601 P CA -0.509 62.605 63.100 0.024 0.000 0.771 601 P CB 0.575 32.284 31.700 0.016 0.000 0.864 602 Q N 0.000 119.817 119.800 0.028 0.000 2.315 602 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 602 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 602 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 602 Q HN 0.000 nan 8.270 nan 0.000 0.481