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 3kcz_1_B DATA FIRST_RESID 226 DATA SEQUENCE TENLYFQSMD LRVQELIKLI CNVQAMEEMM MEMKYNTKKA PLGKLTVAQI DATA SEQUENCE KAGYQSLKKI EDCIRAGQHG RALMEACNEF YTRIPHDFGL RTPPLIRTQK DATA SEQUENCE ELSEKIQLLE ALGDIEIAIK LVKTELQSPE HPLDQHYRNL HCALRPLDHE DATA SEQUENCE SYEFKVISQY LQSTHAPTHS DYTMTLLDLF EVEKDGEKEA FREDLHNRML DATA SEQUENCE LWHGSRMSNW VGILSHGLRI AHPEAPITGY MFGKGIYFAD MSSKSANYCF DATA SEQUENCE ASRLKNTGLL LLSEVALGQC NELLEANPKA EGLLQGKHST KGLGKMAPSS DATA SEQUENCE AHFVTLNGST VPLGPASDTG XXXXXXYTLN YNEYIVYNPN QVRMRYLLKV DATA SEQUENCE QFNF 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 226 T HA 0.000 nan 4.350 nan 0.000 0.228 226 T C 0.000 174.908 174.700 0.347 0.000 1.109 226 T CA 0.000 62.292 62.100 0.321 0.000 1.349 226 T CB 0.000 68.928 68.868 0.100 0.000 0.612 227 E N 0.714 121.100 120.200 0.310 0.000 2.425 227 E HA 0.201 4.554 4.350 0.005 0.000 0.258 227 E C 1.104 177.850 176.600 0.243 0.000 1.151 227 E CA -0.173 56.374 56.400 0.246 0.000 0.958 227 E CB 0.431 30.268 29.700 0.228 0.000 0.968 227 E HN 0.274 nan 8.360 nan 0.000 0.451 228 N N 0.848 119.625 118.700 0.128 0.000 2.512 228 N HA -0.095 4.648 4.740 0.005 0.000 0.183 228 N C 1.444 176.947 175.510 -0.011 0.000 1.073 228 N CA 0.270 53.368 53.050 0.079 0.000 0.911 228 N CB 0.086 38.599 38.487 0.044 0.000 0.964 228 N HN 0.391 nan 8.380 nan 0.000 0.447 229 L N -0.415 120.755 121.223 -0.088 0.000 2.141 229 L HA -0.158 4.184 4.340 0.005 0.000 0.209 229 L C 1.488 178.089 176.870 -0.448 0.000 1.094 229 L CA 1.137 55.801 54.840 -0.294 0.000 0.763 229 L CB -0.326 41.467 42.059 -0.445 0.000 0.908 229 L HN 0.208 nan 8.230 nan 0.000 0.437 230 Y N -1.645 118.493 120.300 -0.270 0.000 2.266 230 Y HA 0.100 4.652 4.550 0.004 0.000 0.294 230 Y C 0.490 176.001 175.900 -0.649 0.000 1.127 230 Y CA -0.054 57.697 58.100 -0.582 0.000 1.140 230 Y CB 0.143 38.036 38.460 -0.944 0.000 1.071 230 Y HN -0.134 nan 8.280 nan 0.000 0.525 231 F N 1.556 121.602 119.950 0.160 0.000 2.347 231 F HA 0.350 4.880 4.527 0.004 0.000 0.366 231 F C -0.361 175.464 175.800 0.042 0.000 1.107 231 F CA -1.580 56.468 58.000 0.080 0.000 1.058 231 F CB 0.680 39.717 39.000 0.062 0.000 1.236 231 F HN -0.125 nan 8.300 nan 0.000 0.456 232 Q N 2.963 122.857 119.800 0.156 0.000 2.286 232 Q HA 0.248 4.591 4.340 0.005 0.000 0.265 232 Q C 0.147 176.203 176.000 0.093 0.000 1.080 232 Q CA -0.087 55.772 55.803 0.093 0.000 0.906 232 Q CB 0.981 29.754 28.738 0.057 0.000 1.227 232 Q HN 0.761 nan 8.270 nan 0.000 0.409 233 S N 2.028 117.772 115.700 0.072 0.000 2.638 233 S HA 0.542 5.015 4.470 0.005 0.000 0.302 233 S C -0.098 174.504 174.600 0.003 0.000 1.096 233 S CA -1.030 57.189 58.200 0.032 0.000 0.953 233 S CB 1.625 64.836 63.200 0.019 0.000 1.107 233 S HN 0.692 nan 8.310 nan 0.000 0.503 234 M N 2.783 122.365 119.600 -0.030 0.000 2.284 234 M HA 0.024 4.507 4.480 0.005 0.000 0.351 234 M C 0.122 176.393 176.300 -0.049 0.000 1.443 234 M CA 0.237 55.496 55.300 -0.067 0.000 1.031 234 M CB 0.077 32.613 32.600 -0.106 0.000 1.893 234 M HN 0.852 nan 8.290 nan 0.000 0.456 235 D N 4.263 124.639 120.400 -0.040 0.000 2.571 235 D HA -0.106 4.537 4.640 0.005 0.000 0.231 235 D C 1.118 177.418 176.300 -0.000 0.000 1.133 235 D CA -0.009 53.988 54.000 -0.006 0.000 0.862 235 D CB 0.745 41.557 40.800 0.019 0.000 1.179 235 D HN 0.665 nan 8.370 nan 0.000 0.474 236 L N 4.560 125.789 121.223 0.010 0.000 2.051 236 L HA -0.239 4.104 4.340 0.005 0.000 0.214 236 L C 2.462 179.363 176.870 0.052 0.000 1.076 236 L CA 1.838 56.688 54.840 0.018 0.000 0.758 236 L CB -0.688 41.379 42.059 0.015 0.000 0.890 236 L HN 0.530 nan 8.230 nan 0.000 0.433 237 R N -1.387 119.169 120.500 0.092 0.000 2.090 237 R HA -0.087 4.255 4.340 0.005 0.000 0.228 237 R C 2.229 178.692 176.300 0.272 0.000 1.110 237 R CA 0.811 57.027 56.100 0.193 0.000 0.973 237 R CB -0.379 30.032 30.300 0.186 0.000 0.869 237 R HN 0.162 nan 8.270 nan 0.000 0.440 238 V N 1.251 121.282 119.914 0.195 0.000 2.427 238 V HA -0.254 3.869 4.120 0.005 0.000 0.248 238 V C 2.230 178.281 176.094 -0.072 0.000 1.051 238 V CA 1.701 63.999 62.300 -0.003 0.000 1.048 238 V CB -0.503 31.237 31.823 -0.139 0.000 0.666 238 V HN 0.352 nan 8.190 nan 0.000 0.456 239 Q N -0.451 119.331 119.800 -0.031 0.000 2.061 239 Q HA -0.229 4.114 4.340 0.005 0.000 0.204 239 Q C 2.385 178.398 176.000 0.023 0.000 0.984 239 Q CA 1.684 57.480 55.803 -0.012 0.000 0.846 239 Q CB -0.195 28.539 28.738 -0.007 0.000 0.902 239 Q HN 0.594 nan 8.270 nan 0.000 0.421 240 E N 0.523 120.749 120.200 0.043 0.000 2.150 240 E HA -0.160 4.193 4.350 0.005 0.000 0.193 240 E C 2.000 178.625 176.600 0.042 0.000 0.985 240 E CA 0.535 56.969 56.400 0.057 0.000 0.814 240 E CB -0.186 29.561 29.700 0.078 0.000 0.752 240 E HN 0.209 nan 8.360 nan 0.000 0.466 241 L N 1.043 122.267 121.223 0.001 0.000 2.017 241 L HA -0.154 4.189 4.340 0.005 0.000 0.208 241 L C 2.085 178.924 176.870 -0.050 0.000 1.073 241 L CA 1.366 56.150 54.840 -0.093 0.000 0.745 241 L CB -0.487 41.347 42.059 -0.376 0.000 0.894 241 L HN 0.009 nan 8.230 nan 0.000 0.432 242 I N -0.135 120.421 120.570 -0.023 0.000 2.179 242 I HA -0.287 3.886 4.170 0.005 0.000 0.242 242 I C 2.478 178.650 176.117 0.091 0.000 1.088 242 I CA 1.393 62.727 61.300 0.057 0.000 1.357 242 I CB -1.282 36.779 38.000 0.100 0.000 1.051 242 I HN 0.356 nan 8.210 nan 0.000 0.409 243 K N 0.076 120.527 120.400 0.085 0.000 2.103 243 K HA -0.205 4.118 4.320 0.005 0.000 0.207 243 K C 2.061 178.704 176.600 0.071 0.000 1.048 243 K CA 1.089 57.432 56.287 0.093 0.000 0.930 243 K CB -0.295 32.254 32.500 0.081 0.000 0.716 243 K HN 0.120 nan 8.250 nan 0.000 0.444 244 L N 1.763 123.021 121.223 0.059 0.000 1.988 244 L HA -0.126 4.216 4.340 0.005 0.000 0.207 244 L C 2.081 178.994 176.870 0.070 0.000 1.071 244 L CA 1.488 56.364 54.840 0.059 0.000 0.744 244 L CB -0.426 41.664 42.059 0.052 0.000 0.893 244 L HN 0.217 nan 8.230 nan 0.000 0.433 245 I N -3.775 116.839 120.570 0.073 0.000 2.546 245 I HA -0.169 4.003 4.170 0.005 0.000 0.255 245 I C 1.838 178.000 176.117 0.074 0.000 1.163 245 I CA 1.076 62.443 61.300 0.112 0.000 1.457 245 I CB -0.963 37.123 38.000 0.143 0.000 1.092 245 I HN 0.162 nan 8.210 nan 0.000 0.434 246 C N 1.598 120.922 119.300 0.041 0.000 2.626 246 C HA 0.152 4.615 4.460 0.005 0.000 0.266 246 C C 1.298 176.277 174.990 -0.020 0.000 1.317 246 C CA -0.406 58.596 59.018 -0.026 0.000 1.716 246 C CB -2.217 25.466 27.740 -0.096 0.000 1.819 246 C HN 0.504 nan 8.230 nan 0.000 0.578 247 N N 1.496 120.207 118.700 0.018 0.000 2.416 247 N HA 0.009 4.752 4.740 0.005 0.000 0.271 247 N C 0.920 176.430 175.510 0.001 0.000 1.245 247 N CA 0.329 53.389 53.050 0.017 0.000 0.940 247 N CB 0.838 39.344 38.487 0.031 0.000 1.175 247 N HN 0.192 nan 8.380 nan 0.000 0.483 248 V N 3.505 123.413 119.914 -0.011 0.000 2.548 248 V HA -0.208 3.915 4.120 0.005 0.000 0.249 248 V C 2.358 178.444 176.094 -0.013 0.000 1.055 248 V CA 1.434 63.723 62.300 -0.019 0.000 1.065 248 V CB -0.548 31.261 31.823 -0.024 0.000 0.681 248 V HN 0.640 nan 8.190 nan 0.000 0.462 249 Q N 1.250 121.047 119.800 -0.005 0.000 2.061 249 Q HA -0.196 4.147 4.340 0.005 0.000 0.204 249 Q C 2.133 178.129 176.000 -0.006 0.000 0.984 249 Q CA 2.455 58.255 55.803 -0.005 0.000 0.846 249 Q CB -0.609 28.130 28.738 0.001 0.000 0.902 249 Q HN 0.566 nan 8.270 nan 0.000 0.421 250 A N 0.028 122.848 122.820 0.000 0.000 1.940 250 A HA -0.195 4.128 4.320 0.005 0.000 0.219 250 A C 2.107 179.684 177.584 -0.012 0.000 1.176 250 A CA 1.835 53.873 52.037 0.001 0.000 0.631 250 A CB -0.597 18.413 19.000 0.018 0.000 0.814 250 A HN 0.553 nan 8.150 nan 0.000 0.446 251 M N -0.929 118.660 119.600 -0.018 0.000 2.132 251 M HA -0.166 4.317 4.480 0.005 0.000 0.263 251 M C 2.004 178.276 176.300 -0.047 0.000 1.065 251 M CA 1.734 57.011 55.300 -0.038 0.000 1.122 251 M CB -0.485 32.087 32.600 -0.047 0.000 1.365 251 M HN 0.465 nan 8.290 nan 0.000 0.411 252 E N 0.475 120.656 120.200 -0.032 0.000 2.058 252 E HA -0.225 4.128 4.350 0.005 0.000 0.194 252 E C 1.913 178.498 176.600 -0.026 0.000 0.997 252 E CA 1.466 57.853 56.400 -0.022 0.000 0.801 252 E CB -0.142 29.550 29.700 -0.014 0.000 0.746 252 E HN 0.557 nan 8.360 nan 0.000 0.450 253 E N 0.180 120.364 120.200 -0.027 0.000 2.106 253 E HA -0.142 4.211 4.350 0.005 0.000 0.192 253 E C 2.085 178.659 176.600 -0.044 0.000 0.984 253 E CA 0.931 57.312 56.400 -0.032 0.000 0.806 253 E CB -0.010 29.675 29.700 -0.025 0.000 0.750 253 E HN 0.264 nan 8.360 nan 0.000 0.458 254 M N -0.222 119.350 119.600 -0.048 0.000 2.159 254 M HA -0.148 4.335 4.480 0.005 0.000 0.263 254 M C 2.109 178.357 176.300 -0.086 0.000 1.063 254 M CA 1.048 56.308 55.300 -0.066 0.000 1.110 254 M CB -0.086 32.476 32.600 -0.064 0.000 1.374 254 M HN 0.157 nan 8.290 nan 0.000 0.411 255 M N -0.377 119.174 119.600 -0.082 0.000 2.200 255 M HA -0.072 4.411 4.480 0.005 0.000 0.265 255 M C 2.113 178.387 176.300 -0.043 0.000 1.066 255 M CA 1.640 56.887 55.300 -0.088 0.000 1.127 255 M CB -0.968 31.568 32.600 -0.106 0.000 1.379 255 M HN 0.349 nan 8.290 nan 0.000 0.420 256 M N 0.071 119.648 119.600 -0.037 0.000 2.159 256 M HA -0.177 4.306 4.480 0.005 0.000 0.263 256 M C 2.413 178.662 176.300 -0.085 0.000 1.063 256 M CA 2.157 57.419 55.300 -0.063 0.000 1.110 256 M CB -0.831 31.735 32.600 -0.057 0.000 1.374 256 M HN 0.449 nan 8.290 nan 0.000 0.411 257 E N 0.586 120.739 120.200 -0.078 0.000 2.153 257 E HA -0.138 4.215 4.350 0.005 0.000 0.194 257 E C 1.585 178.128 176.600 -0.094 0.000 0.988 257 E CA 1.495 57.847 56.400 -0.080 0.000 0.811 257 E CB -0.934 28.720 29.700 -0.078 0.000 0.746 257 E HN 0.665 nan 8.360 nan 0.000 0.466 258 M N -0.261 119.272 119.600 -0.112 0.000 2.628 258 M HA 0.107 4.590 4.480 0.005 0.000 0.232 258 M C 0.061 176.279 176.300 -0.137 0.000 1.128 258 M CA 0.482 55.710 55.300 -0.120 0.000 1.040 258 M CB 0.526 33.038 32.600 -0.147 0.000 1.608 258 M HN 0.055 nan 8.290 nan 0.000 0.507 259 K N -2.214 118.083 120.400 -0.171 0.000 3.467 259 K HA -0.212 4.111 4.320 0.005 0.000 0.309 259 K C -0.556 175.751 176.600 -0.487 0.000 1.350 259 K CA 0.789 56.893 56.287 -0.305 0.000 0.934 259 K CB -2.791 29.537 32.500 -0.287 0.000 1.312 259 K HN 0.519 nan 8.250 nan 0.000 0.461 260 Y N 2.432 122.432 120.300 -0.500 0.000 2.359 260 Y HA 0.256 4.809 4.550 0.005 0.000 0.330 260 Y C 0.726 176.428 175.900 -0.330 0.000 1.143 260 Y CA -0.612 57.187 58.100 -0.502 0.000 1.318 260 Y CB 0.586 38.829 38.460 -0.361 0.000 1.234 260 Y HN 0.034 nan 8.280 nan 0.000 0.522 261 N N 4.107 122.269 118.700 -0.896 0.000 2.663 261 N HA -0.003 4.740 4.740 0.005 0.000 0.250 261 N C 0.718 175.873 175.510 -0.592 0.000 1.129 261 N CA 0.498 53.182 53.050 -0.609 0.000 0.995 261 N CB 0.459 38.657 38.487 -0.483 0.000 1.324 261 N HN 0.903 nan 8.380 nan 0.000 0.512 262 T N 0.021 114.414 114.554 -0.268 0.000 2.962 262 T HA -0.058 4.295 4.350 0.005 0.000 0.270 262 T C 1.527 176.170 174.700 -0.094 0.000 1.088 262 T CA 0.821 62.878 62.100 -0.072 0.000 1.127 262 T CB 0.191 69.074 68.868 0.025 0.000 0.883 262 T HN 0.172 nan 8.240 nan 0.000 0.493 263 K N 1.490 121.814 120.400 -0.126 0.000 2.007 263 K HA 0.122 4.445 4.320 0.005 0.000 0.206 263 K C 2.292 178.828 176.600 -0.105 0.000 1.047 263 K CA 1.173 57.401 56.287 -0.097 0.000 0.937 263 K CB -0.361 32.083 32.500 -0.093 0.000 0.718 263 K HN 0.271 nan 8.250 nan 0.000 0.438 264 K N 0.355 120.665 120.400 -0.150 0.000 2.155 264 K HA 0.025 4.348 4.320 0.005 0.000 0.203 264 K C 0.417 176.938 176.600 -0.131 0.000 1.052 264 K CA 0.822 57.026 56.287 -0.139 0.000 0.948 264 K CB 0.267 32.668 32.500 -0.164 0.000 0.728 264 K HN 0.148 nan 8.250 nan 0.000 0.448 265 A N 1.240 123.960 122.820 -0.167 0.000 3.082 265 A HA 0.378 4.701 4.320 0.005 0.000 0.328 265 A C -2.737 174.855 177.584 0.014 0.000 1.089 265 A CA -1.523 50.459 52.037 -0.091 0.000 0.802 265 A CB 0.245 19.164 19.000 -0.134 0.000 1.138 265 A HN -0.094 nan 8.150 nan 0.000 0.474 266 P HA 0.088 nan 4.420 nan 0.000 0.266 266 P C 1.148 178.486 177.300 0.063 0.000 1.195 266 P CA -0.081 63.038 63.100 0.032 0.000 0.768 266 P CB 0.658 32.360 31.700 0.004 0.000 0.838 267 L N 2.240 123.502 121.223 0.065 0.000 2.079 267 L HA -0.164 4.179 4.340 0.005 0.000 0.210 267 L C 2.584 179.452 176.870 -0.003 0.000 1.081 267 L CA 2.028 56.881 54.840 0.021 0.000 0.752 267 L CB -1.263 40.786 42.059 -0.016 0.000 0.896 267 L HN 0.581 nan 8.230 nan 0.000 0.433 268 G N -0.083 108.716 108.800 -0.001 0.000 2.479 268 G HA2 -0.238 3.725 3.960 0.005 0.000 0.220 268 G HA3 -0.238 3.725 3.960 0.005 0.000 0.220 268 G C 1.570 176.470 174.900 -0.000 0.000 1.115 268 G CA 0.630 45.728 45.100 -0.004 0.000 0.757 268 G HN 0.377 nan 8.290 nan 0.000 0.560 269 K N -0.993 119.410 120.400 0.006 0.000 2.358 269 K HA 0.284 4.607 4.320 0.005 0.000 0.200 269 K C -0.119 176.486 176.600 0.009 0.000 1.030 269 K CA -0.659 55.632 56.287 0.006 0.000 1.097 269 K CB 0.534 33.037 32.500 0.005 0.000 0.862 269 K HN 0.149 nan 8.250 nan 0.000 0.534 270 L N 2.334 123.562 121.223 0.008 0.000 2.416 270 L HA 0.081 4.423 4.340 0.005 0.000 0.272 270 L C 0.284 177.152 176.870 -0.005 0.000 1.161 270 L CA 0.680 55.522 54.840 0.002 0.000 0.845 270 L CB 0.713 42.760 42.059 -0.020 0.000 1.119 270 L HN 0.155 nan 8.230 nan 0.000 0.464 271 T N 0.813 115.368 114.554 0.001 0.000 2.942 271 T HA 0.438 4.791 4.350 0.005 0.000 0.289 271 T C 1.248 175.957 174.700 0.014 0.000 1.044 271 T CA -0.208 61.897 62.100 0.009 0.000 1.023 271 T CB 1.251 70.129 68.868 0.016 0.000 1.123 271 T HN 0.518 nan 8.240 nan 0.000 0.512 272 V N -0.349 119.584 119.914 0.032 0.000 2.407 272 V HA 0.060 4.183 4.120 0.005 0.000 0.248 272 V C 2.844 178.981 176.094 0.071 0.000 1.055 272 V CA 1.702 64.037 62.300 0.060 0.000 1.049 272 V CB -1.909 29.963 31.823 0.081 0.000 0.662 272 V HN 1.045 nan 8.190 nan 0.000 0.455 273 A N -0.007 122.848 122.820 0.057 0.000 1.933 273 A HA -0.239 4.084 4.320 0.005 0.000 0.218 273 A C 2.229 179.835 177.584 0.038 0.000 1.175 273 A CA 2.059 54.130 52.037 0.056 0.000 0.628 273 A CB -0.614 18.413 19.000 0.044 0.000 0.814 273 A HN 0.669 nan 8.150 nan 0.000 0.444 274 Q N -0.550 119.262 119.800 0.020 0.000 2.119 274 Q HA -0.062 4.281 4.340 0.005 0.000 0.201 274 Q C 1.976 177.964 176.000 -0.019 0.000 0.972 274 Q CA 1.480 57.284 55.803 0.002 0.000 0.847 274 Q CB -0.292 28.445 28.738 -0.002 0.000 0.903 274 Q HN 0.752 nan 8.270 nan 0.000 0.433 275 I N 0.671 121.223 120.570 -0.029 0.000 2.252 275 I HA -0.290 3.883 4.170 0.005 0.000 0.245 275 I C 2.451 178.511 176.117 -0.095 0.000 1.102 275 I CA 1.127 62.369 61.300 -0.097 0.000 1.385 275 I CB -0.249 37.707 38.000 -0.073 0.000 1.064 275 I HN 0.145 nan 8.210 nan 0.000 0.414 276 K N 1.535 121.937 120.400 0.004 0.000 2.063 276 K HA -0.217 4.106 4.320 0.005 0.000 0.208 276 K C 2.195 178.822 176.600 0.044 0.000 1.048 276 K CA 1.671 57.961 56.287 0.005 0.000 0.928 276 K CB -0.172 32.378 32.500 0.084 0.000 0.713 276 K HN 0.286 nan 8.250 nan 0.000 0.442 277 A N 0.747 123.589 122.820 0.036 0.000 1.908 277 A HA -0.090 4.232 4.320 0.005 0.000 0.218 277 A C 2.381 179.998 177.584 0.056 0.000 1.181 277 A CA 1.952 54.015 52.037 0.043 0.000 0.627 277 A CB -1.390 17.626 19.000 0.028 0.000 0.818 277 A HN 0.584 nan 8.150 nan 0.000 0.445 278 G N -1.374 107.440 108.800 0.024 0.000 2.491 278 G HA2 -0.274 3.689 3.960 0.005 0.000 0.218 278 G HA3 -0.274 3.689 3.960 0.005 0.000 0.218 278 G C 1.441 176.417 174.900 0.126 0.000 1.180 278 G CA 1.310 46.464 45.100 0.090 0.000 0.774 278 G HN 0.513 nan 8.290 nan 0.000 0.562 279 Y N 0.913 121.231 120.300 0.030 0.000 2.165 279 Y HA -0.163 4.389 4.550 0.004 0.000 0.286 279 Y C 3.208 179.099 175.900 -0.014 0.000 1.155 279 Y CA 1.734 59.817 58.100 -0.029 0.000 1.164 279 Y CB -0.533 37.836 38.460 -0.151 0.000 0.978 279 Y HN 0.287 nan 8.280 nan 0.000 0.513 280 Q N -0.898 118.997 119.800 0.159 0.000 2.124 280 Q HA -0.158 4.185 4.340 0.005 0.000 0.202 280 Q C 2.381 178.422 176.000 0.069 0.000 0.977 280 Q CA 1.729 57.590 55.803 0.098 0.000 0.850 280 Q CB -0.225 28.560 28.738 0.079 0.000 0.901 280 Q HN 0.363 nan 8.270 nan 0.000 0.429 281 S N 0.826 116.579 115.700 0.088 0.000 2.383 281 S HA -0.068 4.405 4.470 0.005 0.000 0.227 281 S C 1.888 176.477 174.600 -0.019 0.000 1.026 281 S CA 0.783 59.025 58.200 0.069 0.000 0.981 281 S CB -0.138 63.161 63.200 0.165 0.000 0.818 281 S HN 0.291 nan 8.310 nan 0.000 0.472 282 L N 1.150 122.332 121.223 -0.068 0.000 2.131 282 L HA -0.113 4.230 4.340 0.005 0.000 0.210 282 L C 2.489 179.304 176.870 -0.092 0.000 1.092 282 L CA 1.094 55.813 54.840 -0.201 0.000 0.759 282 L CB -0.428 41.496 42.059 -0.224 0.000 0.903 282 L HN 0.226 nan 8.230 nan 0.000 0.435 283 K N 0.960 121.351 120.400 -0.014 0.000 2.057 283 K HA -0.158 4.165 4.320 0.005 0.000 0.206 283 K C 1.952 178.538 176.600 -0.023 0.000 1.050 283 K CA 1.509 57.795 56.287 -0.001 0.000 0.935 283 K CB -0.068 32.450 32.500 0.031 0.000 0.715 283 K HN 0.087 nan 8.250 nan 0.000 0.439 284 K N 0.179 120.564 120.400 -0.025 0.000 2.063 284 K HA -0.092 4.231 4.320 0.005 0.000 0.208 284 K C 2.119 178.680 176.600 -0.065 0.000 1.048 284 K CA 1.834 58.101 56.287 -0.034 0.000 0.928 284 K CB -0.280 32.206 32.500 -0.024 0.000 0.713 284 K HN 0.188 nan 8.250 nan 0.000 0.442 285 I N 0.980 121.491 120.570 -0.099 0.000 2.226 285 I HA -0.282 3.891 4.170 0.005 0.000 0.245 285 I C 2.637 178.683 176.117 -0.118 0.000 1.100 285 I CA 1.272 62.491 61.300 -0.135 0.000 1.374 285 I CB -0.312 37.565 38.000 -0.206 0.000 1.057 285 I HN 0.299 nan 8.210 nan 0.000 0.413 286 E N 1.250 121.393 120.200 -0.095 0.000 2.085 286 E HA -0.285 4.068 4.350 0.005 0.000 0.194 286 E C 1.653 178.218 176.600 -0.057 0.000 0.994 286 E CA 1.782 58.140 56.400 -0.070 0.000 0.801 286 E CB 0.026 29.700 29.700 -0.043 0.000 0.743 286 E HN 0.416 nan 8.360 nan 0.000 0.453 287 D N 0.170 120.541 120.400 -0.048 0.000 2.123 287 D HA -0.171 4.472 4.640 0.005 0.000 0.196 287 D C 2.080 178.348 176.300 -0.053 0.000 0.992 287 D CA 1.194 55.171 54.000 -0.038 0.000 0.833 287 D CB -0.566 40.216 40.800 -0.029 0.000 0.954 287 D HN 0.315 nan 8.370 nan 0.000 0.455 288 C N 0.457 119.710 119.300 -0.079 0.000 2.453 288 C HA -0.023 4.440 4.460 0.005 0.000 0.277 288 C C 2.899 177.809 174.990 -0.134 0.000 1.262 288 C CA -0.118 58.835 59.018 -0.109 0.000 1.718 288 C CB -0.932 26.724 27.740 -0.141 0.000 2.031 288 C HN 0.324 nan 8.230 nan 0.000 0.480 289 I N 0.930 121.419 120.570 -0.135 0.000 2.208 289 I HA -0.240 3.933 4.170 0.005 0.000 0.245 289 I C 2.804 178.891 176.117 -0.050 0.000 1.097 289 I CA 1.718 62.951 61.300 -0.111 0.000 1.363 289 I CB -0.552 37.395 38.000 -0.088 0.000 1.051 289 I HN 0.350 nan 8.210 nan 0.000 0.413 290 R N 1.538 122.013 120.500 -0.041 0.000 2.096 290 R HA -0.129 4.214 4.340 0.005 0.000 0.235 290 R C 2.095 178.388 176.300 -0.011 0.000 1.127 290 R CA 1.586 57.675 56.100 -0.019 0.000 0.968 290 R CB -0.217 30.073 30.300 -0.016 0.000 0.861 290 R HN 0.336 nan 8.270 nan 0.000 0.440 291 A N -0.227 122.581 122.820 -0.020 0.000 2.238 291 A HA 0.225 4.548 4.320 0.005 0.000 0.208 291 A C 1.433 179.020 177.584 0.006 0.000 1.177 291 A CA 0.592 52.624 52.037 -0.009 0.000 0.804 291 A CB -0.318 18.672 19.000 -0.016 0.000 0.823 291 A HN 0.610 nan 8.150 nan 0.000 0.482 292 G N -2.866 105.941 108.800 0.012 0.000 2.179 292 G HA2 -0.048 3.915 3.960 0.005 0.000 0.257 292 G HA3 -0.048 3.915 3.960 0.005 0.000 0.257 292 G C 0.367 175.328 174.900 0.103 0.000 1.010 292 G CA 1.074 46.221 45.100 0.078 0.000 0.736 292 G HN 1.534 nan 8.290 nan 0.000 0.513 293 Q N -0.070 119.720 119.800 -0.017 0.000 2.332 293 Q HA 0.588 4.931 4.340 0.005 0.000 0.263 293 Q C 0.615 176.521 176.000 -0.156 0.000 0.979 293 Q CA 0.506 56.290 55.803 -0.032 0.000 0.885 293 Q CB 0.201 28.905 28.738 -0.057 0.000 1.218 293 Q HN 0.770 nan 8.270 nan 0.000 0.405 294 H N 1.137 120.198 119.070 -0.014 0.000 2.904 294 H HA 0.332 4.891 4.556 0.005 0.000 0.242 294 H C 0.585 175.905 175.328 -0.013 0.000 1.193 294 H CA 0.396 56.435 56.048 -0.016 0.000 0.946 294 H CB 0.894 30.647 29.762 -0.016 0.000 2.135 294 H HN 0.835 nan 8.280 nan 0.000 0.652 295 G N 0.213 109.046 108.800 0.054 0.000 3.247 295 G HA2 0.091 4.054 3.960 0.005 0.000 0.163 295 G HA3 0.091 4.054 3.960 0.005 0.000 0.163 295 G C 1.045 175.950 174.900 0.008 0.000 1.206 295 G CA -0.381 44.739 45.100 0.033 0.000 0.918 295 G HN 0.130 nan 8.290 nan 0.000 0.625 296 R N -0.438 120.065 120.500 0.005 0.000 2.096 296 R HA -0.100 4.242 4.340 0.005 0.000 0.240 296 R C 2.671 178.966 176.300 -0.009 0.000 1.139 296 R CA 2.354 58.454 56.100 0.001 0.000 0.952 296 R CB -0.639 29.662 30.300 0.002 0.000 0.854 296 R HN 0.407 nan 8.270 nan 0.000 0.436 297 A N 0.781 123.591 122.820 -0.016 0.000 1.883 297 A HA -0.174 4.148 4.320 0.005 0.000 0.217 297 A C 2.055 179.614 177.584 -0.041 0.000 1.186 297 A CA 1.505 53.526 52.037 -0.025 0.000 0.624 297 A CB -0.698 18.285 19.000 -0.029 0.000 0.822 297 A HN 0.409 nan 8.150 nan 0.000 0.444 298 L N -0.584 120.603 121.223 -0.059 0.000 2.056 298 L HA -0.105 4.237 4.340 0.005 0.000 0.207 298 L C 2.484 179.320 176.870 -0.057 0.000 1.078 298 L CA 2.496 57.284 54.840 -0.088 0.000 0.749 298 L CB -0.549 41.420 42.059 -0.149 0.000 0.901 298 L HN 0.567 nan 8.230 nan 0.000 0.433 299 M N -0.779 118.805 119.600 -0.027 0.000 2.065 299 M HA -0.270 4.213 4.480 0.005 0.000 0.259 299 M C 2.041 178.342 176.300 0.002 0.000 1.069 299 M CA 2.191 57.490 55.300 -0.002 0.000 1.110 299 M CB -0.377 32.228 32.600 0.009 0.000 1.328 299 M HN 0.361 nan 8.290 nan 0.000 0.405 300 E N 0.206 120.404 120.200 -0.003 0.000 2.118 300 E HA -0.198 4.155 4.350 0.005 0.000 0.195 300 E C 2.000 178.598 176.600 -0.003 0.000 0.992 300 E CA 1.372 57.773 56.400 0.002 0.000 0.804 300 E CB -0.202 29.498 29.700 -0.001 0.000 0.741 300 E HN 0.711 nan 8.360 nan 0.000 0.458 301 A N 0.740 123.547 122.820 -0.023 0.000 1.872 301 A HA -0.161 4.162 4.320 0.005 0.000 0.214 301 A C 2.465 180.019 177.584 -0.050 0.000 1.187 301 A CA 1.100 53.115 52.037 -0.036 0.000 0.614 301 A CB -0.777 18.184 19.000 -0.064 0.000 0.826 301 A HN 0.346 nan 8.150 nan 0.000 0.442 302 C N -0.109 119.144 119.300 -0.079 0.000 2.425 302 C HA -0.079 4.384 4.460 0.005 0.000 0.277 302 C C 2.656 177.600 174.990 -0.077 0.000 1.280 302 C CA 1.123 60.050 59.018 -0.152 0.000 1.744 302 C CB -1.477 26.190 27.740 -0.121 0.000 1.989 302 C HN 0.626 nan 8.230 nan 0.000 0.491 303 N N 0.721 119.447 118.700 0.043 0.000 2.142 303 N HA -0.126 4.617 4.740 0.005 0.000 0.186 303 N C 1.746 177.301 175.510 0.075 0.000 1.023 303 N CA 1.093 54.208 53.050 0.109 0.000 0.852 303 N CB -0.603 37.931 38.487 0.078 0.000 0.998 303 N HN 0.658 nan 8.380 nan 0.000 0.424 304 E N -0.186 120.039 120.200 0.041 0.000 2.058 304 E HA -0.201 4.151 4.350 0.005 0.000 0.194 304 E C 1.772 178.400 176.600 0.046 0.000 0.997 304 E CA 0.848 57.271 56.400 0.038 0.000 0.801 304 E CB -0.178 29.542 29.700 0.034 0.000 0.746 304 E HN 0.283 nan 8.360 nan 0.000 0.450 305 F N 0.293 120.164 119.950 -0.131 0.000 2.095 305 F HA -0.237 4.292 4.527 0.005 0.000 0.298 305 F C 1.740 177.482 175.800 -0.097 0.000 1.104 305 F CA 1.513 59.409 58.000 -0.174 0.000 1.232 305 F CB -0.452 38.354 39.000 -0.323 0.000 0.987 305 F HN 0.093 nan 8.300 nan 0.000 0.475 306 Y N 0.412 120.639 120.300 -0.122 0.000 2.421 306 Y HA -0.107 4.445 4.550 0.005 0.000 0.292 306 Y C 2.641 178.439 175.900 -0.170 0.000 1.136 306 Y CA 1.390 59.359 58.100 -0.219 0.000 1.255 306 Y CB -1.515 36.920 38.460 -0.042 0.000 0.991 306 Y HN 0.048 nan 8.280 nan 0.000 0.552 307 T N -0.582 113.989 114.554 0.028 0.000 2.812 307 T HA -0.102 4.251 4.350 0.005 0.000 0.264 307 T C 1.983 176.646 174.700 -0.062 0.000 1.042 307 T CA 1.222 63.317 62.100 -0.009 0.000 1.140 307 T CB -0.068 68.804 68.868 0.006 0.000 0.870 307 T HN 0.264 nan 8.240 nan 0.000 0.445 308 R N 0.203 120.642 120.500 -0.103 0.000 2.119 308 R HA 0.143 4.486 4.340 0.005 0.000 0.222 308 R C 0.166 176.373 176.300 -0.154 0.000 1.088 308 R CA 0.712 56.747 56.100 -0.108 0.000 0.984 308 R CB 0.230 30.481 30.300 -0.081 0.000 0.884 308 R HN 0.258 nan 8.270 nan 0.000 0.447 309 I N 1.989 122.380 120.570 -0.299 0.000 2.668 309 I HA 0.288 4.461 4.170 0.005 0.000 0.276 309 I C -2.588 173.464 176.117 -0.107 0.000 1.139 309 I CA -3.052 58.110 61.300 -0.230 0.000 1.133 309 I CB 1.038 38.728 38.000 -0.517 0.000 1.327 309 I HN -0.303 nan 8.210 nan 0.000 0.520 310 P HA 0.118 nan 4.420 nan 0.000 0.265 310 P C -0.630 176.519 177.300 -0.252 0.000 1.193 310 P CA 0.592 63.571 63.100 -0.202 0.000 0.765 310 P CB 0.427 31.942 31.700 -0.308 0.000 0.823 311 H N 0.469 119.323 119.070 -0.360 0.000 2.731 311 H HA 0.483 5.042 4.556 0.005 0.000 0.368 311 H C -0.690 174.279 175.328 -0.599 0.000 1.168 311 H CA -0.388 55.342 56.048 -0.530 0.000 1.181 311 H CB 1.166 30.511 29.762 -0.694 0.000 1.743 311 H HN 0.230 nan 8.280 nan 0.000 0.547 312 D N 1.692 121.741 120.400 -0.584 0.000 2.446 312 D HA 0.141 4.784 4.640 0.005 0.000 0.251 312 D C -0.785 175.251 176.300 -0.441 0.000 1.137 312 D CA -0.359 53.400 54.000 -0.402 0.000 0.890 312 D CB -0.020 40.613 40.800 -0.279 0.000 1.071 312 D HN 0.324 nan 8.370 nan 0.000 0.528 313 F N 1.999 121.894 119.950 -0.091 0.000 2.639 313 F HA 0.335 4.865 4.527 0.005 0.000 0.300 313 F C 1.962 177.722 175.800 -0.067 0.000 1.109 313 F CA 0.039 57.992 58.000 -0.079 0.000 1.335 313 F CB 0.235 39.166 39.000 -0.114 0.000 1.014 313 F HN 0.557 nan 8.300 nan 0.000 0.537 314 G N 1.187 110.014 108.800 0.045 0.000 2.685 314 G HA2 -0.368 3.595 3.960 0.005 0.000 0.329 314 G HA3 -0.368 3.595 3.960 0.005 0.000 0.329 314 G C 1.030 175.947 174.900 0.027 0.000 1.271 314 G CA 0.730 45.841 45.100 0.019 0.000 1.003 314 G HN 0.296 nan 8.290 nan 0.000 0.549 315 L N 1.223 122.458 121.223 0.020 0.000 2.592 315 L HA 0.277 4.620 4.340 0.005 0.000 0.227 315 L C 1.651 178.525 176.870 0.006 0.000 1.127 315 L CA 0.132 54.977 54.840 0.008 0.000 0.884 315 L CB -0.009 42.050 42.059 -0.000 0.000 1.065 315 L HN 0.454 nan 8.230 nan 0.000 0.457 316 R N 0.181 120.693 120.500 0.020 0.000 2.459 316 R HA 0.216 4.559 4.340 0.005 0.000 0.281 316 R C -0.226 176.043 176.300 -0.052 0.000 1.050 316 R CA -0.421 55.672 56.100 -0.011 0.000 1.055 316 R CB 0.893 31.192 30.300 -0.002 0.000 1.045 316 R HN -0.093 nan 8.270 nan 0.000 0.495 317 T N 6.436 120.940 114.554 -0.083 0.000 2.871 317 T HA 0.072 4.425 4.350 0.005 0.000 0.296 317 T C -2.241 172.311 174.700 -0.247 0.000 0.998 317 T CA -0.500 61.530 62.100 -0.116 0.000 1.162 317 T CB 0.481 69.295 68.868 -0.091 0.000 0.947 317 T HN 0.499 nan 8.240 nan 0.000 0.536 318 P HA 0.166 nan 4.420 nan 0.000 0.267 318 P C -2.156 174.876 177.300 -0.446 0.000 1.209 318 P CA -1.055 61.682 63.100 -0.605 0.000 0.763 318 P CB -0.157 31.300 31.700 -0.406 0.000 0.816 319 P HA 0.154 nan 4.420 nan 0.000 0.278 319 P C -0.293 176.988 177.300 -0.031 0.000 1.238 319 P CA -0.119 62.829 63.100 -0.253 0.000 0.794 319 P CB 0.830 32.367 31.700 -0.272 0.000 0.955 320 L N 2.381 123.600 121.223 -0.006 0.000 2.452 320 L HA 0.239 4.582 4.340 0.005 0.000 0.267 320 L C 0.798 177.667 176.870 -0.001 0.000 1.188 320 L CA -0.390 54.461 54.840 0.019 0.000 0.821 320 L CB 0.063 42.136 42.059 0.023 0.000 1.102 320 L HN 0.267 nan 8.230 nan 0.000 0.470 321 I N 2.736 123.275 120.570 -0.051 0.000 2.330 321 I HA 0.224 4.397 4.170 0.005 0.000 0.286 321 I C 0.724 176.790 176.117 -0.084 0.000 1.025 321 I CA 0.005 61.256 61.300 -0.082 0.000 1.197 321 I CB 0.613 38.505 38.000 -0.180 0.000 1.358 321 I HN 0.674 nan 8.210 nan 0.000 0.467 322 R N 2.105 122.582 120.500 -0.038 0.000 2.544 322 R HA 0.263 4.606 4.340 0.005 0.000 0.303 322 R C 0.432 176.732 176.300 0.000 0.000 0.939 322 R CA -0.250 55.843 56.100 -0.012 0.000 1.102 322 R CB 0.577 30.944 30.300 0.112 0.000 1.440 322 R HN 0.454 nan 8.270 nan 0.000 0.532 323 T N -0.669 113.877 114.554 -0.015 0.000 2.949 323 T HA 0.074 4.427 4.350 0.005 0.000 0.287 323 T C 0.463 175.140 174.700 -0.038 0.000 1.034 323 T CA -0.560 61.532 62.100 -0.014 0.000 1.018 323 T CB 2.130 70.995 68.868 -0.005 0.000 1.135 323 T HN 0.065 nan 8.240 nan 0.000 0.532 324 Q N 1.371 121.150 119.800 -0.035 0.000 2.079 324 Q HA -0.089 4.254 4.340 0.005 0.000 0.200 324 Q C 1.994 177.959 176.000 -0.059 0.000 0.974 324 Q CA 1.723 57.494 55.803 -0.053 0.000 0.840 324 Q CB -0.240 28.471 28.738 -0.046 0.000 0.898 324 Q HN 0.744 nan 8.270 nan 0.000 0.430 325 K N 0.443 120.822 120.400 -0.037 0.000 2.057 325 K HA -0.177 4.146 4.320 0.005 0.000 0.207 325 K C 1.753 178.335 176.600 -0.030 0.000 1.049 325 K CA 1.596 57.867 56.287 -0.026 0.000 0.931 325 K CB 0.025 32.522 32.500 -0.005 0.000 0.714 325 K HN 0.247 nan 8.250 nan 0.000 0.440 326 E N 0.466 120.647 120.200 -0.031 0.000 2.107 326 E HA -0.171 4.182 4.350 0.005 0.000 0.191 326 E C 1.958 178.517 176.600 -0.069 0.000 0.982 326 E CA 0.690 57.072 56.400 -0.030 0.000 0.809 326 E CB -0.031 29.656 29.700 -0.021 0.000 0.756 326 E HN 0.137 nan 8.360 nan 0.000 0.459 327 L N 0.730 121.895 121.223 -0.097 0.000 2.017 327 L HA -0.162 4.181 4.340 0.005 0.000 0.208 327 L C 2.375 179.161 176.870 -0.140 0.000 1.073 327 L CA 1.765 56.520 54.840 -0.142 0.000 0.745 327 L CB -0.726 41.255 42.059 -0.130 0.000 0.894 327 L HN -0.003 nan 8.230 nan 0.000 0.432 328 S N -0.904 114.719 115.700 -0.127 0.000 2.368 328 S HA -0.223 4.250 4.470 0.005 0.000 0.225 328 S C 1.879 176.421 174.600 -0.097 0.000 1.030 328 S CA 1.542 59.653 58.200 -0.148 0.000 0.999 328 S CB -0.281 62.837 63.200 -0.135 0.000 0.844 328 S HN 0.606 nan 8.310 nan 0.000 0.459 329 E N 0.336 120.501 120.200 -0.058 0.000 2.118 329 E HA -0.142 4.211 4.350 0.005 0.000 0.195 329 E C 2.225 178.811 176.600 -0.023 0.000 0.992 329 E CA 1.106 57.483 56.400 -0.038 0.000 0.804 329 E CB 0.005 29.701 29.700 -0.007 0.000 0.741 329 E HN 0.324 nan 8.360 nan 0.000 0.458 330 K N 0.496 120.877 120.400 -0.033 0.000 2.103 330 K HA -0.057 4.266 4.320 0.005 0.000 0.204 330 K C 2.114 178.694 176.600 -0.034 0.000 1.052 330 K CA 0.726 57.007 56.287 -0.011 0.000 0.945 330 K CB -0.262 32.109 32.500 -0.216 0.000 0.722 330 K HN 0.227 nan 8.250 nan 0.000 0.443 331 I N 1.434 121.965 120.570 -0.064 0.000 2.208 331 I HA -0.329 3.844 4.170 0.005 0.000 0.245 331 I C 2.483 178.612 176.117 0.020 0.000 1.097 331 I CA 1.385 62.692 61.300 0.011 0.000 1.363 331 I CB -0.250 37.731 38.000 -0.030 0.000 1.051 331 I HN 0.239 nan 8.210 nan 0.000 0.413 332 Q N 0.022 119.805 119.800 -0.029 0.000 2.124 332 Q HA -0.235 4.107 4.340 0.005 0.000 0.202 332 Q C 2.262 178.224 176.000 -0.062 0.000 0.977 332 Q CA 1.353 57.136 55.803 -0.035 0.000 0.850 332 Q CB -0.219 28.485 28.738 -0.057 0.000 0.901 332 Q HN 0.388 nan 8.270 nan 0.000 0.429 333 L N 0.544 121.729 121.223 -0.062 0.000 2.046 333 L HA -0.173 4.170 4.340 0.005 0.000 0.208 333 L C 1.839 178.638 176.870 -0.119 0.000 1.077 333 L CA 1.705 56.494 54.840 -0.086 0.000 0.747 333 L CB -0.467 41.588 42.059 -0.007 0.000 0.896 333 L HN 0.203 nan 8.230 nan 0.000 0.432 334 L N -0.851 120.308 121.223 -0.107 0.000 2.109 334 L HA -0.159 4.184 4.340 0.005 0.000 0.207 334 L C 2.523 179.331 176.870 -0.104 0.000 1.086 334 L CA 1.284 55.995 54.840 -0.215 0.000 0.760 334 L CB -0.596 41.129 42.059 -0.555 0.000 0.910 334 L HN 0.360 nan 8.230 nan 0.000 0.437 335 E N 0.384 120.597 120.200 0.021 0.000 2.085 335 E HA -0.235 4.118 4.350 0.005 0.000 0.194 335 E C 2.285 178.866 176.600 -0.032 0.000 0.994 335 E CA 1.286 57.728 56.400 0.070 0.000 0.801 335 E CB -0.147 29.614 29.700 0.102 0.000 0.743 335 E HN 0.498 nan 8.360 nan 0.000 0.453 336 A N 1.137 123.906 122.820 -0.086 0.000 1.898 336 A HA -0.141 4.181 4.320 0.005 0.000 0.216 336 A C 2.201 179.689 177.584 -0.160 0.000 1.181 336 A CA 0.937 52.896 52.037 -0.130 0.000 0.620 336 A CB -0.627 18.281 19.000 -0.153 0.000 0.819 336 A HN 0.123 nan 8.150 nan 0.000 0.442 337 L N -0.540 120.562 121.223 -0.202 0.000 2.042 337 L HA -0.192 4.151 4.340 0.005 0.000 0.210 337 L C 2.849 179.630 176.870 -0.149 0.000 1.076 337 L CA 1.240 55.937 54.840 -0.238 0.000 0.749 337 L CB -0.951 40.922 42.059 -0.311 0.000 0.893 337 L HN 0.502 nan 8.230 nan 0.000 0.432 338 G N -0.413 108.331 108.800 -0.093 0.000 2.446 338 G HA2 -0.274 3.689 3.960 0.005 0.000 0.217 338 G HA3 -0.274 3.689 3.960 0.005 0.000 0.217 338 G C 1.191 176.040 174.900 -0.085 0.000 1.168 338 G CA 1.026 46.100 45.100 -0.044 0.000 0.771 338 G HN 0.316 nan 8.290 nan 0.000 0.551 339 D N 0.379 120.719 120.400 -0.100 0.000 2.178 339 D HA -0.021 4.622 4.640 0.005 0.000 0.202 339 D C 2.544 178.776 176.300 -0.113 0.000 0.974 339 D CA 0.347 54.273 54.000 -0.123 0.000 0.841 339 D CB -0.040 40.683 40.800 -0.128 0.000 0.953 339 D HN 0.378 nan 8.370 nan 0.000 0.478 340 I N 1.027 121.529 120.570 -0.113 0.000 2.315 340 I HA -0.184 3.989 4.170 0.005 0.000 0.248 340 I C 2.476 178.540 176.117 -0.088 0.000 1.117 340 I CA 0.820 62.059 61.300 -0.103 0.000 1.404 340 I CB -0.088 37.834 38.000 -0.129 0.000 1.071 340 I HN -0.072 nan 8.210 nan 0.000 0.419 341 E N 1.711 121.857 120.200 -0.089 0.000 2.085 341 E HA -0.228 4.125 4.350 0.005 0.000 0.194 341 E C 2.232 178.800 176.600 -0.054 0.000 0.994 341 E CA 1.614 57.977 56.400 -0.063 0.000 0.801 341 E CB -0.137 29.532 29.700 -0.052 0.000 0.743 341 E HN 0.493 nan 8.360 nan 0.000 0.453 342 I N 0.966 121.486 120.570 -0.083 0.000 2.127 342 I HA -0.293 3.880 4.170 0.005 0.000 0.241 342 I C 2.661 178.751 176.117 -0.045 0.000 1.075 342 I CA 1.383 62.630 61.300 -0.089 0.000 1.334 342 I CB -0.371 37.492 38.000 -0.229 0.000 1.040 342 I HN 0.103 nan 8.210 nan 0.000 0.405 343 A N 0.678 123.465 122.820 -0.056 0.000 1.898 343 A HA -0.146 4.177 4.320 0.005 0.000 0.216 343 A C 2.313 179.864 177.584 -0.055 0.000 1.181 343 A CA 1.381 53.390 52.037 -0.047 0.000 0.620 343 A CB -0.806 18.164 19.000 -0.050 0.000 0.819 343 A HN 0.385 nan 8.150 nan 0.000 0.442 344 I N -0.664 119.876 120.570 -0.049 0.000 2.226 344 I HA -0.273 3.900 4.170 0.005 0.000 0.245 344 I C 2.513 178.615 176.117 -0.025 0.000 1.100 344 I CA 1.567 62.842 61.300 -0.042 0.000 1.374 344 I CB -0.260 37.719 38.000 -0.035 0.000 1.057 344 I HN 0.314 nan 8.210 nan 0.000 0.413 345 K N 0.552 120.945 120.400 -0.011 0.000 2.057 345 K HA -0.169 4.154 4.320 0.005 0.000 0.206 345 K C 2.158 178.771 176.600 0.023 0.000 1.050 345 K CA 1.189 57.483 56.287 0.011 0.000 0.935 345 K CB -0.160 32.353 32.500 0.023 0.000 0.715 345 K HN 0.251 nan 8.250 nan 0.000 0.439 346 L N 1.034 122.267 121.223 0.017 0.000 2.093 346 L HA -0.121 4.222 4.340 0.005 0.000 0.208 346 L C 1.868 178.746 176.870 0.014 0.000 1.085 346 L CA 1.027 55.888 54.840 0.034 0.000 0.755 346 L CB 0.006 42.089 42.059 0.040 0.000 0.904 346 L HN 0.034 nan 8.230 nan 0.000 0.435 347 V N -3.473 116.394 119.914 -0.078 0.000 3.623 347 V HA 0.074 4.197 4.120 0.005 0.000 0.271 347 V C 0.969 177.091 176.094 0.047 0.000 1.248 347 V CA -0.263 61.927 62.300 -0.183 0.000 1.156 347 V CB -1.118 30.455 31.823 -0.417 0.000 0.870 347 V HN 0.193 nan 8.190 nan 0.000 0.453 348 K N 2.980 123.408 120.400 0.046 0.000 2.484 348 K HA 0.208 4.531 4.320 0.005 0.000 0.280 348 K C 0.721 177.375 176.600 0.090 0.000 1.013 348 K CA 0.804 57.126 56.287 0.059 0.000 1.029 348 K CB 0.515 33.038 32.500 0.039 0.000 0.902 348 K HN 0.716 nan 8.250 nan 0.000 0.481 349 T N 0.090 114.689 114.554 0.074 0.000 2.944 349 T HA 0.293 4.646 4.350 0.005 0.000 0.284 349 T C -0.185 174.532 174.700 0.027 0.000 1.010 349 T CA -1.088 61.042 62.100 0.051 0.000 1.025 349 T CB 1.276 70.160 68.868 0.027 0.000 1.079 349 T HN 0.400 nan 8.240 nan 0.000 0.516 350 E N 0.980 121.188 120.200 0.015 0.000 2.109 350 E HA 0.491 4.844 4.350 0.005 0.000 0.278 350 E C 1.645 178.247 176.600 0.003 0.000 0.954 350 E CA -0.429 55.978 56.400 0.011 0.000 0.779 350 E CB 1.204 30.912 29.700 0.013 0.000 1.093 350 E HN 0.683 nan 8.360 nan 0.000 0.401 351 L N 2.769 123.994 121.223 0.004 0.000 2.040 351 L HA -0.281 4.062 4.340 0.005 0.000 0.228 351 L C 1.734 178.602 176.870 -0.003 0.000 1.092 351 L CA 2.844 57.684 54.840 -0.000 0.000 0.805 351 L CB -2.044 40.016 42.059 0.002 0.000 0.905 351 L HN 0.713 nan 8.230 nan 0.000 0.443 352 Q N 0.172 119.972 119.800 0.000 0.000 2.571 352 Q HA 0.584 4.927 4.340 0.005 0.000 0.243 352 Q C 0.038 176.039 176.000 0.002 0.000 1.055 352 Q CA 0.039 55.842 55.803 0.000 0.000 0.815 352 Q CB 0.365 29.105 28.738 0.002 0.000 1.151 352 Q HN 1.761 nan 8.270 nan 0.000 0.519 353 S N 0.325 116.024 115.700 -0.002 0.000 2.521 353 S HA 0.782 5.255 4.470 0.005 0.000 0.295 353 S C -1.741 172.860 174.600 0.002 0.000 1.098 353 S CA -1.097 57.104 58.200 0.001 0.000 0.999 353 S CB 1.946 65.146 63.200 -0.000 0.000 1.034 353 S HN 0.425 nan 8.310 nan 0.000 0.483 354 P HA 0.048 nan 4.420 nan 0.000 0.225 354 P C 0.184 177.498 177.300 0.023 0.000 1.156 354 P CA 0.472 63.580 63.100 0.014 0.000 0.787 354 P CB 0.042 31.752 31.700 0.017 0.000 0.802 355 E N 0.739 120.952 120.200 0.020 0.000 2.344 355 E HA -0.023 4.329 4.350 0.005 0.000 0.270 355 E C 0.077 176.694 176.600 0.028 0.000 1.021 355 E CA -0.449 55.971 56.400 0.032 0.000 0.887 355 E CB 0.225 29.936 29.700 0.020 0.000 0.997 355 E HN 0.211 nan 8.360 nan 0.000 0.429 356 H N 5.058 124.103 119.070 -0.042 0.000 2.897 356 H HA 0.006 4.565 4.556 0.005 0.000 0.347 356 H C -1.789 173.467 175.328 -0.120 0.000 1.068 356 H CA -1.232 54.778 56.048 -0.064 0.000 1.426 356 H CB 1.274 31.004 29.762 -0.053 0.000 1.410 356 H HN 0.482 nan 8.280 nan 0.000 0.597 357 P HA -0.190 nan 4.420 nan 0.000 0.217 357 P C 1.725 178.625 177.300 -0.666 0.000 1.151 357 P CA 1.245 64.006 63.100 -0.565 0.000 0.849 357 P CB 0.195 31.586 31.700 -0.516 0.000 0.787 358 L N -0.821 120.277 121.223 -0.208 0.000 2.093 358 L HA -0.152 4.191 4.340 0.005 0.000 0.208 358 L C 2.006 178.901 176.870 0.041 0.000 1.085 358 L CA 1.441 56.271 54.840 -0.016 0.000 0.755 358 L CB -0.950 41.223 42.059 0.190 0.000 0.904 358 L HN 0.003 nan 8.230 nan 0.000 0.435 359 D N -0.373 120.078 120.400 0.085 0.000 2.144 359 D HA -0.213 4.430 4.640 0.005 0.000 0.200 359 D C 2.112 178.460 176.300 0.080 0.000 0.978 359 D CA 1.022 55.090 54.000 0.112 0.000 0.833 359 D CB 0.025 40.884 40.800 0.099 0.000 0.961 359 D HN 0.406 nan 8.370 nan 0.000 0.470 360 Q N -0.021 119.766 119.800 -0.023 0.000 2.050 360 Q HA -0.185 4.158 4.340 0.005 0.000 0.202 360 Q C 2.032 178.070 176.000 0.064 0.000 0.980 360 Q CA 1.203 56.993 55.803 -0.022 0.000 0.840 360 Q CB 0.088 28.776 28.738 -0.084 0.000 0.898 360 Q HN 0.364 nan 8.270 nan 0.000 0.424 361 H N -0.879 118.233 119.070 0.068 0.000 2.319 361 H HA -0.172 4.387 4.556 0.004 0.000 0.299 361 H C 1.799 177.179 175.328 0.087 0.000 1.092 361 H CA 1.613 57.703 56.048 0.070 0.000 1.302 361 H CB -0.991 28.819 29.762 0.080 0.000 1.373 361 H HN 0.392 nan 8.280 nan 0.000 0.497 362 Y N 1.899 122.262 120.300 0.106 0.000 2.128 362 Y HA -0.227 4.326 4.550 0.005 0.000 0.284 362 Y C 2.885 178.767 175.900 -0.029 0.000 1.154 362 Y CA 1.856 59.978 58.100 0.036 0.000 1.149 362 Y CB -0.265 38.208 38.460 0.023 0.000 0.976 362 Y HN 0.007 nan 8.280 nan 0.000 0.505 363 R N 0.174 120.604 120.500 -0.118 0.000 2.083 363 R HA -0.187 4.156 4.340 0.005 0.000 0.237 363 R C 1.777 177.811 176.300 -0.445 0.000 1.137 363 R CA 1.821 57.744 56.100 -0.295 0.000 0.951 363 R CB -0.333 29.888 30.300 -0.131 0.000 0.851 363 R HN 0.331 nan 8.270 nan 0.000 0.434 364 N N 0.607 119.183 118.700 -0.206 0.000 2.520 364 N HA -0.103 4.639 4.740 0.005 0.000 0.185 364 N C 1.482 176.959 175.510 -0.055 0.000 1.068 364 N CA 0.725 53.699 53.050 -0.127 0.000 0.911 364 N CB 0.008 38.527 38.487 0.055 0.000 0.961 364 N HN 0.338 nan 8.380 nan 0.000 0.446 365 L N -0.579 120.572 121.223 -0.120 0.000 2.240 365 L HA -0.028 4.315 4.340 0.005 0.000 0.211 365 L C -0.126 176.752 176.870 0.014 0.000 1.106 365 L CA 0.397 55.229 54.840 -0.015 0.000 0.793 365 L CB -0.568 41.474 42.059 -0.028 0.000 0.927 365 L HN 0.248 nan 8.230 nan 0.000 0.446 366 H N -1.876 117.119 119.070 -0.125 0.000 2.692 366 H HA -0.204 4.354 4.556 0.004 0.000 0.316 366 H C -0.279 174.988 175.328 -0.101 0.000 1.176 366 H CA 0.555 56.534 56.048 -0.115 0.000 1.142 366 H CB -1.495 28.222 29.762 -0.074 0.000 1.475 366 H HN 0.322 nan 8.280 nan 0.000 0.423 367 C N 1.151 120.384 119.300 -0.111 0.000 2.887 367 C HA 0.675 5.138 4.460 0.005 0.000 0.379 367 C C 0.315 175.255 174.990 -0.083 0.000 1.064 367 C CA 0.014 59.002 59.018 -0.050 0.000 1.282 367 C CB -0.418 27.331 27.740 0.015 0.000 1.749 367 C HN 0.799 nan 8.230 nan 0.000 0.489 368 A N 6.015 128.827 122.820 -0.014 0.000 2.477 368 A HA 0.617 4.940 4.320 0.005 0.000 0.246 368 A C -0.625 177.075 177.584 0.193 0.000 1.078 368 A CA 0.277 52.381 52.037 0.112 0.000 0.770 368 A CB 0.204 19.259 19.000 0.093 0.000 1.011 368 A HN 0.942 nan 8.150 nan 0.000 0.494 369 L N 3.499 124.927 121.223 0.342 0.000 2.372 369 L HA 0.481 4.824 4.340 0.005 0.000 0.274 369 L C 0.023 177.061 176.870 0.280 0.000 0.988 369 L CA -0.173 54.818 54.840 0.251 0.000 0.833 369 L CB 1.673 43.814 42.059 0.136 0.000 1.236 369 L HN 0.755 nan 8.230 nan 0.000 0.410 370 R N 3.827 124.509 120.500 0.302 0.000 2.409 370 R HA 0.418 4.761 4.340 0.005 0.000 0.313 370 R C -2.591 173.855 176.300 0.242 0.000 0.953 370 R CA -1.901 54.344 56.100 0.241 0.000 0.849 370 R CB 1.949 32.341 30.300 0.153 0.000 1.171 370 R HN 0.226 nan 8.270 nan 0.000 0.458 371 P HA -0.002 nan 4.420 nan 0.000 0.265 371 P C -0.569 176.713 177.300 -0.031 0.000 1.193 371 P CA 0.291 63.334 63.100 -0.096 0.000 0.765 371 P CB 0.692 32.351 31.700 -0.068 0.000 0.823 372 L N 1.936 123.128 121.223 -0.052 0.000 2.330 372 L HA 0.410 4.753 4.340 0.005 0.000 0.271 372 L C 0.747 177.642 176.870 0.043 0.000 1.013 372 L CA -1.054 53.811 54.840 0.041 0.000 0.816 372 L CB 1.247 43.369 42.059 0.104 0.000 1.287 372 L HN 0.276 nan 8.230 nan 0.000 0.435 373 D N 0.338 120.757 120.400 0.033 0.000 2.425 373 D HA -0.010 4.633 4.640 0.005 0.000 0.247 373 D C 1.105 177.344 176.300 -0.101 0.000 1.147 373 D CA 0.301 54.294 54.000 -0.011 0.000 0.879 373 D CB 0.746 41.539 40.800 -0.012 0.000 1.179 373 D HN 0.462 nan 8.370 nan 0.000 0.456 374 H N 2.325 121.082 119.070 -0.522 0.000 2.521 374 H HA -0.050 4.509 4.556 0.005 0.000 0.286 374 H C 0.490 175.427 175.328 -0.652 0.000 1.034 374 H CA 0.668 56.011 56.048 -1.176 0.000 1.278 374 H CB 0.769 29.916 29.762 -1.025 0.000 1.386 374 H HN 0.563 nan 8.280 nan 0.000 0.567 375 E N 1.227 121.323 120.200 -0.173 0.000 2.444 375 E HA 0.027 4.380 4.350 0.005 0.000 0.191 375 E C 0.491 177.101 176.600 0.016 0.000 1.041 375 E CA -0.238 56.128 56.400 -0.057 0.000 0.883 375 E CB 0.525 30.199 29.700 -0.043 0.000 1.024 375 E HN 0.228 nan 8.360 nan 0.000 0.470 376 S N -0.413 115.310 115.700 0.040 0.000 2.617 376 S HA 0.046 4.518 4.470 0.005 0.000 0.269 376 S C 0.864 175.555 174.600 0.152 0.000 1.292 376 S CA -0.763 57.501 58.200 0.106 0.000 1.010 376 S CB 0.919 64.184 63.200 0.109 0.000 0.944 376 S HN 0.243 nan 8.310 nan 0.000 0.536 377 Y N 1.807 122.135 120.300 0.046 0.000 2.165 377 Y HA -0.153 4.400 4.550 0.005 0.000 0.286 377 Y C 2.034 177.945 175.900 0.018 0.000 1.155 377 Y CA 2.403 60.523 58.100 0.032 0.000 1.164 377 Y CB -0.652 37.819 38.460 0.019 0.000 0.978 377 Y HN 0.837 nan 8.280 nan 0.000 0.513 378 E N -0.268 119.922 120.200 -0.017 0.000 2.058 378 E HA -0.230 4.123 4.350 0.005 0.000 0.194 378 E C 1.996 178.453 176.600 -0.239 0.000 0.997 378 E CA 1.795 58.096 56.400 -0.165 0.000 0.801 378 E CB -0.829 28.863 29.700 -0.014 0.000 0.746 378 E HN 0.576 nan 8.360 nan 0.000 0.450 379 F N 1.510 121.330 119.950 -0.218 0.000 2.171 379 F HA -0.209 4.321 4.527 0.005 0.000 0.300 379 F C 2.173 177.843 175.800 -0.216 0.000 1.090 379 F CA 1.546 59.411 58.000 -0.225 0.000 1.293 379 F CB 0.088 38.976 39.000 -0.187 0.000 1.013 379 F HN -0.118 nan 8.300 nan 0.000 0.486 380 K N 0.087 120.485 120.400 -0.004 0.000 2.002 380 K HA -0.146 4.177 4.320 0.005 0.000 0.209 380 K C 1.995 178.463 176.600 -0.220 0.000 1.048 380 K CA 1.875 58.118 56.287 -0.074 0.000 0.930 380 K CB -0.515 31.948 32.500 -0.062 0.000 0.714 380 K HN 0.216 nan 8.250 nan 0.000 0.438 381 V N 1.733 121.418 119.914 -0.382 0.000 2.343 381 V HA -0.246 3.877 4.120 0.005 0.000 0.247 381 V C 2.327 178.282 176.094 -0.231 0.000 1.051 381 V CA 1.626 63.714 62.300 -0.354 0.000 1.036 381 V CB -0.286 31.226 31.823 -0.517 0.000 0.654 381 V HN 0.312 nan 8.190 nan 0.000 0.451 382 I N -0.226 120.159 120.570 -0.308 0.000 2.252 382 I HA -0.180 3.993 4.170 0.005 0.000 0.245 382 I C 2.559 178.572 176.117 -0.174 0.000 1.102 382 I CA 1.374 62.526 61.300 -0.247 0.000 1.385 382 I CB -0.396 37.334 38.000 -0.451 0.000 1.064 382 I HN 0.257 nan 8.210 nan 0.000 0.414 383 S N 0.404 115.904 115.700 -0.334 0.000 2.365 383 S HA -0.280 4.193 4.470 0.005 0.000 0.225 383 S C 1.938 176.489 174.600 -0.082 0.000 1.039 383 S CA 1.436 59.485 58.200 -0.252 0.000 1.033 383 S CB -0.428 62.615 63.200 -0.262 0.000 0.887 383 S HN 0.472 nan 8.310 nan 0.000 0.447 384 Q N -0.596 119.173 119.800 -0.053 0.000 2.096 384 Q HA -0.168 4.175 4.340 0.005 0.000 0.204 384 Q C 2.040 178.111 176.000 0.118 0.000 0.982 384 Q CA 1.579 57.389 55.803 0.011 0.000 0.850 384 Q CB -0.316 28.414 28.738 -0.012 0.000 0.901 384 Q HN 0.592 nan 8.270 nan 0.000 0.422 385 Y N 1.282 121.576 120.300 -0.011 0.000 2.145 385 Y HA -0.229 4.323 4.550 0.005 0.000 0.286 385 Y C 2.022 178.084 175.900 0.270 0.000 1.145 385 Y CA 1.028 59.194 58.100 0.111 0.000 1.148 385 Y CB -0.633 37.844 38.460 0.029 0.000 0.981 385 Y HN 0.117 nan 8.280 nan 0.000 0.507 386 L N 0.567 121.942 121.223 0.253 0.000 1.989 386 L HA -0.251 4.092 4.340 0.005 0.000 0.211 386 L C 2.218 179.027 176.870 -0.102 0.000 1.071 386 L CA 2.118 56.925 54.840 -0.054 0.000 0.749 386 L CB -0.928 41.066 42.059 -0.109 0.000 0.890 386 L HN 0.197 nan 8.230 nan 0.000 0.431 387 Q N -0.652 119.132 119.800 -0.027 0.000 2.062 387 Q HA -0.072 4.271 4.340 0.005 0.000 0.196 387 Q C 2.464 178.469 176.000 0.008 0.000 0.967 387 Q CA 1.677 57.466 55.803 -0.024 0.000 0.832 387 Q CB -0.699 28.018 28.738 -0.034 0.000 0.899 387 Q HN 0.759 nan 8.270 nan 0.000 0.442 388 S N 0.229 115.957 115.700 0.046 0.000 2.481 388 S HA -0.060 4.413 4.470 0.005 0.000 0.231 388 S C 1.663 176.310 174.600 0.079 0.000 0.996 388 S CA 1.287 59.520 58.200 0.054 0.000 0.942 388 S CB -0.360 62.882 63.200 0.069 0.000 0.768 388 S HN 0.407 nan 8.310 nan 0.000 0.520 389 T N -1.871 112.742 114.554 0.098 0.000 3.174 389 T HA 0.282 4.635 4.350 0.005 0.000 0.269 389 T C 0.029 174.682 174.700 -0.079 0.000 1.017 389 T CA -0.624 61.520 62.100 0.072 0.000 0.899 389 T CB -0.829 68.180 68.868 0.235 0.000 1.077 389 T HN 0.599 nan 8.240 nan 0.000 0.552 390 H N 1.730 120.695 119.070 -0.175 0.000 2.878 390 H HA 0.575 5.134 4.556 0.005 0.000 0.290 390 H C 0.540 175.724 175.328 -0.239 0.000 1.065 390 H CA -0.470 55.437 56.048 -0.235 0.000 1.477 390 H CB 0.364 29.983 29.762 -0.238 0.000 1.484 390 H HN 0.521 nan 8.280 nan 0.000 0.504 391 A N 6.424 129.171 122.820 -0.121 0.000 2.351 391 A HA 0.185 4.508 4.320 0.005 0.000 0.257 391 A C -1.367 176.132 177.584 -0.142 0.000 1.087 391 A CA -1.339 50.503 52.037 -0.326 0.000 0.798 391 A CB 0.277 18.646 19.000 -1.052 0.000 1.033 391 A HN 0.740 nan 8.150 nan 0.000 0.488 392 P HA -0.119 nan 4.420 nan 0.000 0.218 392 P C 1.168 178.445 177.300 -0.039 0.000 1.149 392 P CA 2.016 65.095 63.100 -0.035 0.000 0.817 392 P CB -0.251 31.460 31.700 0.020 0.000 0.785 393 T N -5.036 109.483 114.554 -0.058 0.000 3.169 393 T HA 0.026 4.379 4.350 0.005 0.000 0.250 393 T C 0.636 175.363 174.700 0.045 0.000 1.111 393 T CA 0.146 62.238 62.100 -0.015 0.000 1.010 393 T CB -1.228 67.665 68.868 0.043 0.000 0.984 393 T HN 0.321 nan 8.240 nan 0.000 0.537 394 H N 1.253 120.336 119.070 0.023 0.000 2.476 394 H HA 0.356 4.915 4.556 0.005 0.000 0.256 394 H C 1.246 176.488 175.328 -0.143 0.000 1.321 394 H CA -0.400 55.614 56.048 -0.057 0.000 1.056 394 H CB 0.406 30.074 29.762 -0.156 0.000 1.643 394 H HN 0.418 nan 8.280 nan 0.000 0.541 395 S N -0.439 115.260 115.700 -0.001 0.000 2.593 395 S HA -0.124 4.349 4.470 0.005 0.000 0.217 395 S C 1.415 175.981 174.600 -0.056 0.000 0.966 395 S CA 0.063 58.208 58.200 -0.092 0.000 0.914 395 S CB 0.070 63.236 63.200 -0.057 0.000 0.776 395 S HN 0.557 nan 8.310 nan 0.000 0.523 396 D N 0.714 121.134 120.400 0.035 0.000 2.363 396 D HA -0.006 4.637 4.640 0.005 0.000 0.226 396 D C 0.450 176.906 176.300 0.259 0.000 1.020 396 D CA 0.126 54.237 54.000 0.186 0.000 0.892 396 D CB -0.440 40.543 40.800 0.306 0.000 0.900 396 D HN 0.744 nan 8.370 nan 0.000 0.531 397 Y N -1.420 118.887 120.300 0.012 0.000 2.638 397 Y HA 0.542 5.095 4.550 0.005 0.000 0.335 397 Y C -0.466 175.355 175.900 -0.131 0.000 1.155 397 Y CA -1.315 56.675 58.100 -0.184 0.000 1.046 397 Y CB 0.875 38.999 38.460 -0.559 0.000 1.303 397 Y HN -0.115 nan 8.280 nan 0.000 0.460 398 T N -0.428 114.096 114.554 -0.051 0.000 2.940 398 T HA 0.763 5.116 4.350 0.005 0.000 0.288 398 T C -0.718 173.975 174.700 -0.011 0.000 1.045 398 T CA -1.014 61.026 62.100 -0.099 0.000 1.018 398 T CB 1.816 70.582 68.868 -0.169 0.000 1.151 398 T HN 0.774 nan 8.240 nan 0.000 0.529 399 M N 1.236 120.790 119.600 -0.076 0.000 2.465 399 M HA 0.460 4.943 4.480 0.005 0.000 0.316 399 M C -0.975 175.227 176.300 -0.165 0.000 1.121 399 M CA -0.620 54.540 55.300 -0.234 0.000 0.934 399 M CB 2.728 35.119 32.600 -0.347 0.000 1.692 399 M HN 0.718 nan 8.290 nan 0.000 0.444 400 T N 3.083 117.545 114.554 -0.153 0.000 2.809 400 T HA 0.426 4.779 4.350 0.005 0.000 0.284 400 T C -0.938 173.721 174.700 -0.070 0.000 0.992 400 T CA -0.568 61.486 62.100 -0.076 0.000 0.957 400 T CB 1.282 70.136 68.868 -0.025 0.000 0.942 400 T HN 0.417 nan 8.240 nan 0.000 0.439 401 L N 5.106 126.294 121.223 -0.058 0.000 2.385 401 L HA 0.337 4.680 4.340 0.005 0.000 0.281 401 L C 0.691 177.606 176.870 0.074 0.000 1.106 401 L CA 0.113 54.920 54.840 -0.056 0.000 0.856 401 L CB -0.291 41.651 42.059 -0.195 0.000 1.186 401 L HN 0.729 nan 8.230 nan 0.000 0.453 402 L N 2.807 124.083 121.223 0.089 0.000 2.168 402 L HA 0.251 4.594 4.340 0.005 0.000 0.203 402 L C 0.281 177.293 176.870 0.238 0.000 1.078 402 L CA 0.458 55.397 54.840 0.165 0.000 0.780 402 L CB -0.052 42.086 42.059 0.131 0.000 0.939 402 L HN 0.601 nan 8.230 nan 0.000 0.451 403 D N -1.603 118.889 120.400 0.152 0.000 2.639 403 D HA 0.545 5.188 4.640 0.005 0.000 0.271 403 D C -1.810 174.462 176.300 -0.046 0.000 1.254 403 D CA -0.399 53.656 54.000 0.091 0.000 0.810 403 D CB 2.891 43.717 40.800 0.043 0.000 1.351 403 D HN -0.288 nan 8.370 nan 0.000 0.427 404 L N 1.438 122.508 121.223 -0.254 0.000 2.464 404 L HA 0.645 4.988 4.340 0.005 0.000 0.266 404 L C -1.834 174.809 176.870 -0.377 0.000 0.965 404 L CA -0.346 54.396 54.840 -0.164 0.000 0.833 404 L CB 1.366 43.391 42.059 -0.057 0.000 1.296 404 L HN 0.293 nan 8.230 nan 0.000 0.405 405 F N 2.390 122.417 119.950 0.127 0.000 2.540 405 F HA 0.494 5.024 4.527 0.005 0.000 0.317 405 F C 0.144 176.042 175.800 0.163 0.000 1.104 405 F CA -0.632 57.444 58.000 0.126 0.000 0.913 405 F CB 1.901 40.948 39.000 0.079 0.000 1.170 405 F HN 0.488 nan 8.300 nan 0.000 0.450 406 E N 2.343 122.722 120.200 0.299 0.000 2.313 406 E HA 0.474 4.827 4.350 0.005 0.000 0.276 406 E C -1.454 175.200 176.600 0.089 0.000 1.031 406 E CA -0.404 56.078 56.400 0.137 0.000 0.857 406 E CB 1.218 30.971 29.700 0.088 0.000 1.040 406 E HN 0.462 nan 8.360 nan 0.000 0.408 407 V N 4.416 124.311 119.914 -0.032 0.000 2.459 407 V HA 0.286 4.409 4.120 0.005 0.000 0.295 407 V C -0.305 175.757 176.094 -0.053 0.000 1.029 407 V CA -0.517 61.782 62.300 -0.003 0.000 0.874 407 V CB 1.437 33.261 31.823 0.001 0.000 0.985 407 V HN 0.799 nan 8.190 nan 0.000 0.438 408 E N 3.411 123.604 120.200 -0.011 0.000 2.580 408 E HA 0.351 4.704 4.350 0.005 0.000 0.248 408 E C -0.691 175.904 176.600 -0.008 0.000 1.018 408 E CA -0.784 55.599 56.400 -0.029 0.000 0.775 408 E CB 0.910 30.599 29.700 -0.018 0.000 1.378 408 E HN 0.551 nan 8.360 nan 0.000 0.401 409 K N 2.971 123.364 120.400 -0.011 0.000 2.339 409 K HA 0.109 4.432 4.320 0.005 0.000 0.286 409 K C -0.840 175.762 176.600 0.002 0.000 1.050 409 K CA -0.320 55.971 56.287 0.007 0.000 0.956 409 K CB 0.486 32.997 32.500 0.018 0.000 0.990 409 K HN 0.324 nan 8.250 nan 0.000 0.475 410 D N 3.512 123.920 120.400 0.013 0.000 2.531 410 D HA 0.132 4.775 4.640 0.005 0.000 0.239 410 D C 1.205 177.503 176.300 -0.003 0.000 1.144 410 D CA 1.794 55.799 54.000 0.009 0.000 0.869 410 D CB 0.431 41.246 40.800 0.025 0.000 1.160 410 D HN 0.750 nan 8.370 nan 0.000 0.484 411 G N 2.709 111.507 108.800 -0.003 0.000 2.284 411 G HA2 -0.343 3.620 3.960 0.005 0.000 0.230 411 G HA3 -0.343 3.620 3.960 0.005 0.000 0.230 411 G C 1.076 175.984 174.900 0.014 0.000 1.021 411 G CA 0.232 45.332 45.100 -0.000 0.000 0.619 411 G HN 0.523 nan 8.290 nan 0.000 0.510 412 E N 0.403 120.609 120.200 0.009 0.000 2.106 412 E HA -0.063 4.290 4.350 0.005 0.000 0.192 412 E C 2.294 178.914 176.600 0.033 0.000 0.984 412 E CA 1.155 57.568 56.400 0.022 0.000 0.806 412 E CB -0.096 29.598 29.700 -0.010 0.000 0.750 412 E HN 0.548 nan 8.360 nan 0.000 0.458 413 K N 1.044 121.443 120.400 -0.002 0.000 2.026 413 K HA -0.205 4.118 4.320 0.005 0.000 0.208 413 K C 1.828 178.469 176.600 0.069 0.000 1.048 413 K CA 1.459 57.747 56.287 0.002 0.000 0.929 413 K CB 0.138 32.624 32.500 -0.023 0.000 0.713 413 K HN -0.072 nan 8.250 nan 0.000 0.439 414 E N 0.235 120.463 120.200 0.047 0.000 2.077 414 E HA -0.124 4.229 4.350 0.005 0.000 0.193 414 E C 1.690 178.327 176.600 0.062 0.000 0.989 414 E CA 1.405 57.833 56.400 0.046 0.000 0.800 414 E CB -0.172 29.542 29.700 0.024 0.000 0.746 414 E HN 0.418 nan 8.360 nan 0.000 0.452 415 A N 0.227 123.092 122.820 0.075 0.000 2.067 415 A HA 0.027 4.350 4.320 0.005 0.000 0.217 415 A C 0.656 178.302 177.584 0.102 0.000 1.156 415 A CA -0.234 51.844 52.037 0.070 0.000 0.683 415 A CB -0.457 18.578 19.000 0.058 0.000 0.808 415 A HN 0.242 nan 8.150 nan 0.000 0.455 416 F N 1.623 121.558 119.950 -0.024 0.000 2.602 416 F HA 0.188 4.718 4.527 0.005 0.000 0.367 416 F C 0.729 176.508 175.800 -0.035 0.000 1.126 416 F CA -0.601 57.379 58.000 -0.032 0.000 1.321 416 F CB 0.631 39.606 39.000 -0.041 0.000 1.094 416 F HN -0.000 nan 8.300 nan 0.000 0.594 417 R N 5.920 125.929 120.500 -0.818 0.000 3.688 417 R HA 0.006 4.349 4.340 0.005 0.000 0.194 417 R C 1.213 177.033 176.300 -0.801 0.000 1.677 417 R CA 0.184 55.887 56.100 -0.662 0.000 1.351 417 R CB -0.642 29.354 30.300 -0.508 0.000 1.338 417 R HN 0.822 nan 8.270 nan 0.000 0.731 418 E N 0.950 120.897 120.200 -0.422 0.000 2.160 418 E HA -0.224 4.129 4.350 0.005 0.000 0.195 418 E C 1.120 177.643 176.600 -0.128 0.000 0.991 418 E CA 1.597 57.919 56.400 -0.130 0.000 0.810 418 E CB 0.205 29.928 29.700 0.039 0.000 0.742 418 E HN 0.549 nan 8.360 nan 0.000 0.466 419 D N 1.024 121.336 120.400 -0.146 0.000 2.178 419 D HA -0.161 4.482 4.640 0.005 0.000 0.201 419 D C 0.941 177.177 176.300 -0.106 0.000 0.980 419 D CA 0.571 54.511 54.000 -0.098 0.000 0.842 419 D CB -0.375 40.375 40.800 -0.084 0.000 0.948 419 D HN 0.146 nan 8.370 nan 0.000 0.472 420 L N 2.287 123.387 121.223 -0.206 0.000 2.426 420 L HA 0.093 4.436 4.340 0.005 0.000 0.271 420 L C 1.302 178.087 176.870 -0.141 0.000 1.169 420 L CA -0.671 54.023 54.840 -0.245 0.000 0.836 420 L CB 0.577 42.369 42.059 -0.444 0.000 1.112 420 L HN 0.218 nan 8.230 nan 0.000 0.465 421 H N 2.395 121.379 119.070 -0.142 0.000 2.660 421 H HA 0.028 4.587 4.556 0.005 0.000 0.374 421 H C 0.361 175.650 175.328 -0.066 0.000 1.291 421 H CA -0.489 55.513 56.048 -0.078 0.000 1.437 421 H CB 0.259 29.994 29.762 -0.046 0.000 1.509 421 H HN 0.692 nan 8.280 nan 0.000 0.614 422 N N -0.252 118.458 118.700 0.018 0.000 2.756 422 N HA -0.216 4.527 4.740 0.005 0.000 0.248 422 N C -0.633 174.819 175.510 -0.097 0.000 1.062 422 N CA 0.501 53.530 53.050 -0.035 0.000 0.696 422 N CB -0.903 37.544 38.487 -0.066 0.000 0.946 422 N HN 0.760 nan 8.380 nan 0.000 0.548 423 R N 0.834 121.297 120.500 -0.062 0.000 2.267 423 R HA 0.349 4.692 4.340 0.005 0.000 0.319 423 R C -0.063 176.177 176.300 -0.099 0.000 1.067 423 R CA 0.183 56.249 56.100 -0.056 0.000 0.936 423 R CB 0.357 30.671 30.300 0.024 0.000 1.006 423 R HN 0.314 nan 8.270 nan 0.000 0.452 424 M N 4.482 123.977 119.600 -0.174 0.000 2.591 424 M HA 0.301 4.784 4.480 0.005 0.000 0.306 424 M C -1.163 174.969 176.300 -0.280 0.000 1.190 424 M CA -1.241 53.906 55.300 -0.255 0.000 0.889 424 M CB 2.217 34.604 32.600 -0.355 0.000 1.728 424 M HN 0.389 nan 8.290 nan 0.000 0.458 425 L N 3.747 124.800 121.223 -0.283 0.000 2.255 425 L HA 0.605 4.948 4.340 0.005 0.000 0.289 425 L C -1.526 175.204 176.870 -0.233 0.000 1.046 425 L CA 0.130 54.825 54.840 -0.242 0.000 0.816 425 L CB 0.294 42.234 42.059 -0.198 0.000 1.197 425 L HN 0.566 nan 8.230 nan 0.000 0.427 426 L N 3.480 124.549 121.223 -0.255 0.000 2.333 426 L HA 0.524 4.867 4.340 0.005 0.000 0.263 426 L C -1.064 175.807 176.870 0.000 0.000 1.014 426 L CA -0.800 53.941 54.840 -0.165 0.000 0.820 426 L CB 1.737 43.688 42.059 -0.181 0.000 1.352 426 L HN 0.508 nan 8.230 nan 0.000 0.421 427 W N -0.365 121.084 121.300 0.247 0.000 2.313 427 W HA 0.456 5.119 4.660 0.005 0.000 0.328 427 W C -0.108 176.662 176.519 0.419 0.000 1.197 427 W CA 0.087 57.574 57.345 0.236 0.000 1.235 427 W CB 0.629 30.123 29.460 0.057 0.000 1.158 427 W HN 0.384 nan 8.180 nan 0.000 0.578 428 H N 0.436 119.818 119.070 0.521 0.000 2.877 428 H HA 0.520 5.079 4.556 0.005 0.000 0.347 428 H C -0.192 175.364 175.328 0.379 0.000 1.042 428 H CA -0.507 55.734 56.048 0.322 0.000 1.276 428 H CB 1.030 30.904 29.762 0.187 0.000 1.681 428 H HN 0.537 nan 8.280 nan 0.000 0.521 429 G N 2.166 110.924 108.800 -0.071 0.000 2.417 429 G HA2 0.537 4.500 3.960 0.005 0.000 0.334 429 G HA3 0.537 4.500 3.960 0.005 0.000 0.334 429 G C -1.160 173.715 174.900 -0.042 0.000 1.150 429 G CA -0.504 44.685 45.100 0.149 0.000 0.923 429 G HN 0.613 nan 8.290 nan 0.000 0.485 430 S N -0.854 114.931 115.700 0.142 0.000 2.588 430 S HA 0.502 4.974 4.470 0.005 0.000 0.269 430 S C -0.289 174.309 174.600 -0.004 0.000 1.157 430 S CA -0.812 57.322 58.200 -0.109 0.000 0.824 430 S CB 1.215 64.100 63.200 -0.526 0.000 1.126 430 S HN 0.673 nan 8.310 nan 0.000 0.464 431 R N 1.673 122.160 120.500 -0.022 0.000 2.734 431 R HA 0.175 4.518 4.340 0.005 0.000 0.266 431 R C 1.361 177.645 176.300 -0.027 0.000 1.044 431 R CA -0.316 55.810 56.100 0.043 0.000 1.128 431 R CB 0.132 30.432 30.300 -0.001 0.000 1.010 431 R HN 0.596 nan 8.270 nan 0.000 0.461 432 M N 1.325 121.014 119.600 0.147 0.000 2.267 432 M HA -0.155 4.328 4.480 0.005 0.000 0.263 432 M C 2.051 178.442 176.300 0.151 0.000 1.063 432 M CA 1.736 57.210 55.300 0.289 0.000 1.090 432 M CB -1.000 31.730 32.600 0.217 0.000 1.392 432 M HN 0.714 nan 8.290 nan 0.000 0.422 433 S N 0.254 115.958 115.700 0.006 0.000 2.442 433 S HA -0.097 4.376 4.470 0.005 0.000 0.236 433 S C 1.358 175.902 174.600 -0.093 0.000 1.007 433 S CA 1.158 59.334 58.200 -0.040 0.000 0.965 433 S CB -0.424 62.728 63.200 -0.079 0.000 0.773 433 S HN 0.454 nan 8.310 nan 0.000 0.504 434 N N -0.073 118.489 118.700 -0.229 0.000 2.299 434 N HA 0.192 4.935 4.740 0.005 0.000 0.187 434 N C 0.658 175.997 175.510 -0.286 0.000 1.099 434 N CA 0.295 53.161 53.050 -0.307 0.000 0.867 434 N CB -0.371 37.867 38.487 -0.416 0.000 0.974 434 N HN 0.622 nan 8.380 nan 0.000 0.477 435 W N 0.656 121.980 121.300 0.041 0.000 2.436 435 W HA 0.005 4.667 4.660 0.004 0.000 0.284 435 W C 1.950 178.492 176.519 0.038 0.000 1.225 435 W CA 0.098 57.474 57.345 0.051 0.000 1.271 435 W CB -0.355 29.138 29.460 0.055 0.000 1.114 435 W HN -0.180 nan 8.180 nan 0.000 0.559 436 V N 0.745 120.778 119.914 0.198 0.000 2.332 436 V HA -0.255 3.867 4.120 0.005 0.000 0.248 436 V C 2.395 178.545 176.094 0.094 0.000 1.055 436 V CA 2.167 64.541 62.300 0.124 0.000 1.038 436 V CB -1.528 30.329 31.823 0.057 0.000 0.651 436 V HN 0.368 nan 8.190 nan 0.000 0.450 437 G N -0.319 108.491 108.800 0.017 0.000 2.421 437 G HA2 -0.207 3.756 3.960 0.005 0.000 0.216 437 G HA3 -0.207 3.756 3.960 0.005 0.000 0.216 437 G C 1.584 176.510 174.900 0.042 0.000 1.171 437 G CA 1.005 46.075 45.100 -0.051 0.000 0.775 437 G HN 0.482 nan 8.290 nan 0.000 0.543 438 I N 0.325 120.927 120.570 0.053 0.000 2.226 438 I HA -0.121 4.052 4.170 0.005 0.000 0.245 438 I C 2.681 178.907 176.117 0.181 0.000 1.100 438 I CA 0.724 62.085 61.300 0.101 0.000 1.374 438 I CB -0.146 37.904 38.000 0.083 0.000 1.057 438 I HN 0.138 nan 8.210 nan 0.000 0.413 439 L N 0.040 121.396 121.223 0.221 0.000 2.095 439 L HA -0.135 4.208 4.340 0.005 0.000 0.204 439 L C 2.797 179.762 176.870 0.158 0.000 1.080 439 L CA 1.505 56.458 54.840 0.189 0.000 0.759 439 L CB -0.608 41.563 42.059 0.186 0.000 0.914 439 L HN 0.322 nan 8.230 nan 0.000 0.439 440 S N -1.478 114.337 115.700 0.190 0.000 2.406 440 S HA -0.165 4.308 4.470 0.005 0.000 0.228 440 S C 1.588 176.318 174.600 0.217 0.000 1.020 440 S CA 0.951 59.283 58.200 0.220 0.000 0.965 440 S CB -0.350 63.019 63.200 0.283 0.000 0.798 440 S HN 0.460 nan 8.310 nan 0.000 0.488 441 H N 1.129 120.228 119.070 0.048 0.000 2.827 441 H HA 0.511 5.070 4.556 0.004 0.000 0.269 441 H C 1.253 176.597 175.328 0.026 0.000 1.031 441 H CA 0.057 56.122 56.048 0.029 0.000 1.202 441 H CB 0.514 30.288 29.762 0.021 0.000 1.511 441 H HN 0.654 nan 8.280 nan 0.000 0.517 442 G N 0.492 109.379 108.800 0.145 0.000 2.829 442 G HA2 -0.257 3.706 3.960 0.005 0.000 0.628 442 G HA3 -0.257 3.706 3.960 0.005 0.000 0.628 442 G C -0.466 174.475 174.900 0.069 0.000 1.412 442 G CA -0.481 44.676 45.100 0.095 0.000 0.864 442 G HN 0.243 nan 8.290 nan 0.000 0.544 443 L N 0.254 121.493 121.223 0.028 0.000 2.453 443 L HA 0.473 4.816 4.340 0.005 0.000 0.272 443 L C 1.250 178.115 176.870 -0.009 0.000 1.182 443 L CA 0.128 54.940 54.840 -0.048 0.000 0.858 443 L CB 0.510 42.485 42.059 -0.140 0.000 1.120 443 L HN 0.609 nan 8.230 nan 0.000 0.474 444 R N 2.543 123.031 120.500 -0.019 0.000 2.750 444 R HA 0.543 4.886 4.340 0.005 0.000 0.281 444 R C -0.483 175.813 176.300 -0.008 0.000 0.972 444 R CA -0.862 55.241 56.100 0.004 0.000 0.912 444 R CB 2.300 32.612 30.300 0.020 0.000 1.187 444 R HN 0.583 nan 8.270 nan 0.000 0.464 445 I N 0.081 120.643 120.570 -0.012 0.000 2.882 445 I HA 0.432 4.605 4.170 0.005 0.000 0.286 445 I C 0.369 176.444 176.117 -0.070 0.000 1.139 445 I CA -0.369 60.910 61.300 -0.035 0.000 1.379 445 I CB 0.936 38.922 38.000 -0.024 0.000 1.410 445 I HN 0.642 nan 8.210 nan 0.000 0.594 446 A N 4.082 126.811 122.820 -0.150 0.000 2.507 446 A HA 0.012 4.335 4.320 0.005 0.000 0.235 446 A C 0.364 177.852 177.584 -0.162 0.000 1.070 446 A CA -0.115 51.816 52.037 -0.176 0.000 0.768 446 A CB -0.242 18.421 19.000 -0.562 0.000 1.011 446 A HN 0.918 nan 8.150 nan 0.000 0.502 447 H N 2.813 121.723 119.070 -0.267 0.000 3.064 447 H HA -0.000 4.558 4.556 0.005 0.000 0.329 447 H C -1.337 173.807 175.328 -0.307 0.000 1.020 447 H CA -0.542 55.298 56.048 -0.347 0.000 1.402 447 H CB 0.898 30.215 29.762 -0.742 0.000 1.379 447 H HN 0.349 nan 8.280 nan 0.000 0.594 448 P HA -0.136 nan 4.420 nan 0.000 0.219 448 P C 0.751 178.075 177.300 0.040 0.000 1.146 448 P CA 1.116 64.161 63.100 -0.092 0.000 0.808 448 P CB 0.430 32.055 31.700 -0.124 0.000 0.779 449 E N -0.510 119.837 120.200 0.245 0.000 2.478 449 E HA 0.141 4.494 4.350 0.005 0.000 0.194 449 E C 0.987 177.578 176.600 -0.015 0.000 1.045 449 E CA -0.064 56.400 56.400 0.106 0.000 0.868 449 E CB -0.281 29.496 29.700 0.128 0.000 0.885 449 E HN 0.174 nan 8.360 nan 0.000 0.505 450 A N 3.399 126.111 122.820 -0.180 0.000 2.462 450 A HA 0.258 4.580 4.320 0.005 0.000 0.243 450 A C -2.198 175.456 177.584 0.117 0.000 1.076 450 A CA -1.104 50.895 52.037 -0.064 0.000 0.773 450 A CB -0.183 18.765 19.000 -0.087 0.000 1.010 450 A HN -0.132 nan 8.150 nan 0.000 0.493 451 P HA 0.056 nan 4.420 nan 0.000 0.267 451 P C 0.770 178.190 177.300 0.201 0.000 1.205 451 P CA -0.005 63.163 63.100 0.114 0.000 0.765 451 P CB 0.568 32.296 31.700 0.047 0.000 0.828 452 I N 3.104 123.774 120.570 0.166 0.000 2.493 452 I HA -0.209 3.964 4.170 0.005 0.000 0.254 452 I C 1.756 178.008 176.117 0.225 0.000 1.160 452 I CA 1.716 63.153 61.300 0.229 0.000 1.445 452 I CB -0.140 37.936 38.000 0.127 0.000 1.086 452 I HN 0.359 nan 8.210 nan 0.000 0.433 453 T N -2.421 112.193 114.554 0.099 0.000 3.113 453 T HA 0.017 4.370 4.350 0.005 0.000 0.263 453 T C 1.801 176.469 174.700 -0.052 0.000 1.143 453 T CA 0.573 62.691 62.100 0.030 0.000 1.090 453 T CB -0.792 68.074 68.868 -0.004 0.000 0.922 453 T HN 0.430 nan 8.240 nan 0.000 0.521 454 G N -0.094 108.628 108.800 -0.130 0.000 2.625 454 G HA2 0.071 4.033 3.960 0.005 0.000 0.214 454 G HA3 0.071 4.033 3.960 0.005 0.000 0.214 454 G C -0.225 174.256 174.900 -0.699 0.000 1.132 454 G CA -0.011 44.801 45.100 -0.480 0.000 0.782 454 G HN 0.626 nan 8.290 nan 0.000 0.538 455 Y N -0.947 119.344 120.300 -0.015 0.000 2.363 455 Y HA 0.386 4.939 4.550 0.005 0.000 0.325 455 Y C 1.051 176.972 175.900 0.034 0.000 0.984 455 Y CA -0.921 57.182 58.100 0.005 0.000 1.248 455 Y CB 1.733 40.261 38.460 0.113 0.000 1.116 455 Y HN -0.038 nan 8.280 nan 0.000 0.470 456 M N 1.757 121.387 119.600 0.049 0.000 2.144 456 M HA -0.172 4.311 4.480 0.005 0.000 0.260 456 M C -0.241 175.824 176.300 -0.393 0.000 1.067 456 M CA 2.271 57.440 55.300 -0.219 0.000 1.095 456 M CB 0.075 32.474 32.600 -0.335 0.000 1.365 456 M HN 0.663 nan 8.290 nan 0.000 0.406 457 F N 0.563 120.763 119.950 0.416 0.000 2.850 457 F HA 0.497 5.026 4.527 0.005 0.000 0.329 457 F C 0.771 176.791 175.800 0.367 0.000 1.182 457 F CA 0.174 58.362 58.000 0.313 0.000 1.270 457 F CB 0.084 39.207 39.000 0.205 0.000 0.979 457 F HN 0.334 nan 8.300 nan 0.000 0.506 458 G N 0.997 110.090 108.800 0.489 0.000 2.698 458 G HA2 -0.227 3.736 3.960 0.005 0.000 0.225 458 G HA3 -0.227 3.736 3.960 0.005 0.000 0.225 458 G C -0.277 174.843 174.900 0.367 0.000 1.345 458 G CA -1.065 44.275 45.100 0.401 0.000 0.871 458 G HN 0.201 nan 8.290 nan 0.000 0.540 459 K N 1.294 121.797 120.400 0.172 0.000 2.333 459 K HA 0.467 4.790 4.320 0.005 0.000 0.241 459 K C 0.865 177.526 176.600 0.102 0.000 1.193 459 K CA 0.421 56.656 56.287 -0.086 0.000 1.142 459 K CB 0.478 32.847 32.500 -0.219 0.000 1.731 459 K HN 0.859 nan 8.250 nan 0.000 0.344 460 G N 1.042 109.866 108.800 0.040 0.000 3.175 460 G HA2 0.588 4.551 3.960 0.005 0.000 0.255 460 G HA3 0.588 4.551 3.960 0.005 0.000 0.255 460 G C -0.648 174.198 174.900 -0.090 0.000 1.352 460 G CA -0.848 44.075 45.100 -0.296 0.000 1.037 460 G HN 0.275 nan 8.290 nan 0.000 0.556 461 I N 0.347 120.812 120.570 -0.175 0.000 2.336 461 I HA 0.288 4.461 4.170 0.005 0.000 0.292 461 I C -1.120 174.875 176.117 -0.204 0.000 0.991 461 I CA -0.561 60.688 61.300 -0.085 0.000 1.227 461 I CB 1.411 39.375 38.000 -0.061 0.000 1.366 461 I HN 0.246 nan 8.210 nan 0.000 0.466 462 Y N 5.881 126.014 120.300 -0.279 0.000 2.323 462 Y HA 0.551 5.103 4.550 0.005 0.000 0.331 462 Y C -0.409 175.282 175.900 -0.347 0.000 1.092 462 Y CA -0.305 57.705 58.100 -0.149 0.000 1.150 462 Y CB 1.045 39.475 38.460 -0.049 0.000 1.200 462 Y HN 0.297 nan 8.280 nan 0.000 0.472 463 F N 0.927 121.079 119.950 0.337 0.000 2.599 463 F HA 0.804 5.334 4.527 0.005 0.000 0.311 463 F C -0.198 175.850 175.800 0.413 0.000 1.076 463 F CA -1.135 57.072 58.000 0.345 0.000 0.937 463 F CB 1.743 40.881 39.000 0.230 0.000 1.282 463 F HN 0.471 nan 8.300 nan 0.000 0.460 464 A N 0.397 123.581 122.820 0.607 0.000 2.384 464 A HA 0.603 4.926 4.320 0.005 0.000 0.312 464 A C -0.494 177.446 177.584 0.592 0.000 1.113 464 A CA -0.559 51.817 52.037 0.564 0.000 0.779 464 A CB 0.987 20.234 19.000 0.412 0.000 1.307 464 A HN 0.779 nan 8.150 nan 0.000 0.436 465 D N 0.075 120.821 120.400 0.577 0.000 2.369 465 D HA 0.117 4.760 4.640 0.005 0.000 0.211 465 D C -0.047 176.553 176.300 0.500 0.000 1.077 465 D CA 0.310 54.628 54.000 0.529 0.000 0.842 465 D CB 0.093 41.155 40.800 0.437 0.000 0.947 465 D HN 0.233 nan 8.370 nan 0.000 0.509 466 M N 1.261 121.056 119.600 0.325 0.000 2.167 466 M HA 0.237 4.720 4.480 0.005 0.000 0.333 466 M C 1.175 177.313 176.300 -0.270 0.000 1.030 466 M CA -0.379 54.942 55.300 0.034 0.000 0.963 466 M CB 1.735 34.242 32.600 -0.155 0.000 1.589 466 M HN 0.025 nan 8.290 nan 0.000 0.431 467 S N 2.048 117.320 115.700 -0.713 0.000 2.374 467 S HA -0.172 4.301 4.470 0.005 0.000 0.227 467 S C 1.663 175.767 174.600 -0.826 0.000 1.037 467 S CA 2.030 59.312 58.200 -1.529 0.000 1.024 467 S CB -0.489 61.798 63.200 -1.522 0.000 0.861 467 S HN 0.778 nan 8.310 nan 0.000 0.456 468 S N 1.687 117.038 115.700 -0.582 0.000 2.436 468 S HA 0.082 4.555 4.470 0.005 0.000 0.228 468 S C 1.792 176.266 174.600 -0.209 0.000 1.014 468 S CA 0.744 58.688 58.200 -0.426 0.000 0.950 468 S CB -0.452 62.352 63.200 -0.660 0.000 0.784 468 S HN 0.635 nan 8.310 nan 0.000 0.504 469 K N 1.527 121.884 120.400 -0.071 0.000 2.032 469 K HA -0.093 4.229 4.320 0.005 0.000 0.209 469 K C 2.210 178.859 176.600 0.082 0.000 1.048 469 K CA 1.773 58.102 56.287 0.069 0.000 0.927 469 K CB -0.427 32.207 32.500 0.224 0.000 0.712 469 K HN 0.383 nan 8.250 nan 0.000 0.441 470 S N 0.257 115.989 115.700 0.054 0.000 2.368 470 S HA -0.095 4.377 4.470 0.005 0.000 0.224 470 S C 1.980 176.615 174.600 0.059 0.000 1.029 470 S CA 1.071 59.333 58.200 0.103 0.000 0.988 470 S CB -0.228 63.046 63.200 0.124 0.000 0.838 470 S HN 0.533 nan 8.310 nan 0.000 0.462 471 A N 2.392 125.180 122.820 -0.054 0.000 2.019 471 A HA -0.124 4.199 4.320 0.005 0.000 0.219 471 A C 1.806 179.375 177.584 -0.024 0.000 1.164 471 A CA 1.300 53.361 52.037 0.041 0.000 0.644 471 A CB -0.570 18.435 19.000 0.009 0.000 0.805 471 A HN 0.420 nan 8.150 nan 0.000 0.449 472 N N -0.895 117.701 118.700 -0.174 0.000 2.223 472 N HA -0.147 4.596 4.740 0.005 0.000 0.185 472 N C 0.895 175.886 175.510 -0.865 0.000 1.016 472 N CA 1.256 54.025 53.050 -0.469 0.000 0.863 472 N CB -0.541 37.602 38.487 -0.574 0.000 0.983 472 N HN 0.667 nan 8.380 nan 0.000 0.429 473 Y N -0.099 119.911 120.300 -0.483 0.000 2.578 473 Y HA 0.026 4.579 4.550 0.005 0.000 0.297 473 Y C 1.991 177.746 175.900 -0.242 0.000 1.176 473 Y CA -0.095 57.712 58.100 -0.489 0.000 1.315 473 Y CB -0.291 38.044 38.460 -0.208 0.000 1.031 473 Y HN 0.085 nan 8.280 nan 0.000 0.524 474 C N -1.287 117.940 119.300 -0.121 0.000 2.446 474 C HA -0.076 4.387 4.460 0.005 0.000 0.279 474 C C 0.843 175.823 174.990 -0.017 0.000 1.366 474 C CA -0.030 58.992 59.018 0.007 0.000 1.763 474 C CB -1.575 26.158 27.740 -0.012 0.000 1.929 474 C HN 0.654 nan 8.230 nan 0.000 0.509 475 F N 0.423 120.257 119.950 -0.194 0.000 3.067 475 F HA -0.216 4.313 4.527 0.005 0.000 0.279 475 F C 1.036 176.673 175.800 -0.272 0.000 0.945 475 F CA 0.240 58.114 58.000 -0.210 0.000 0.948 475 F CB -1.825 37.092 39.000 -0.139 0.000 0.898 475 F HN 0.335 nan 8.300 nan 0.000 0.746 476 A N 0.354 122.933 122.820 -0.403 0.000 2.346 476 A HA 0.749 5.072 4.320 0.005 0.000 0.252 476 A C 0.627 178.028 177.584 -0.306 0.000 1.089 476 A CA 0.527 52.281 52.037 -0.472 0.000 0.797 476 A CB 0.712 18.962 19.000 -1.251 0.000 1.047 476 A HN 1.028 nan 8.150 nan 0.000 0.494 477 S N -0.716 114.819 115.700 -0.276 0.000 2.625 477 S HA 0.466 4.939 4.470 0.005 0.000 0.271 477 S C 0.657 174.964 174.600 -0.489 0.000 1.161 477 S CA -0.239 57.612 58.200 -0.582 0.000 0.820 477 S CB 1.119 64.116 63.200 -0.338 0.000 1.137 477 S HN 0.939 nan 8.310 nan 0.000 0.470 478 R N -0.244 119.860 120.500 -0.659 0.000 2.152 478 R HA 0.006 4.349 4.340 0.005 0.000 0.232 478 R C 1.731 177.996 176.300 -0.058 0.000 1.117 478 R CA 1.114 57.090 56.100 -0.206 0.000 0.981 478 R CB -0.795 29.409 30.300 -0.159 0.000 0.870 478 R HN 0.480 nan 8.270 nan 0.000 0.451 479 L N 1.020 122.182 121.223 -0.102 0.000 2.095 479 L HA 0.103 4.446 4.340 0.005 0.000 0.204 479 L C 0.055 176.915 176.870 -0.017 0.000 1.080 479 L CA 1.705 56.518 54.840 -0.045 0.000 0.759 479 L CB 0.008 42.032 42.059 -0.058 0.000 0.914 479 L HN -0.015 nan 8.230 nan 0.000 0.439 480 K N 0.894 121.274 120.400 -0.035 0.000 2.540 480 K HA 0.219 4.542 4.320 0.005 0.000 0.218 480 K C 0.239 176.851 176.600 0.019 0.000 1.017 480 K CA 0.082 56.368 56.287 -0.003 0.000 1.029 480 K CB 0.196 32.684 32.500 -0.020 0.000 1.348 480 K HN 0.208 nan 8.250 nan 0.000 0.508 481 N N -0.019 118.740 118.700 0.098 0.000 2.270 481 N HA -0.014 4.729 4.740 0.005 0.000 0.198 481 N C -0.573 175.087 175.510 0.250 0.000 1.117 481 N CA -0.205 52.972 53.050 0.212 0.000 0.845 481 N CB 0.595 39.259 38.487 0.294 0.000 0.980 481 N HN 0.036 nan 8.380 nan 0.000 0.486 482 T N 0.221 114.878 114.554 0.172 0.000 2.743 482 T HA 0.681 5.034 4.350 0.005 0.000 0.292 482 T C 0.238 175.051 174.700 0.188 0.000 0.972 482 T CA -0.576 61.644 62.100 0.200 0.000 0.967 482 T CB 1.361 70.311 68.868 0.137 0.000 0.926 482 T HN 0.355 nan 8.240 nan 0.000 0.459 483 G N 2.126 111.113 108.800 0.312 0.000 2.816 483 G HA2 0.796 4.758 3.960 0.005 0.000 0.288 483 G HA3 0.796 4.758 3.960 0.005 0.000 0.288 483 G C -1.361 173.670 174.900 0.219 0.000 1.334 483 G CA -0.874 44.400 45.100 0.290 0.000 0.978 483 G HN 0.646 nan 8.290 nan 0.000 0.493 484 L N -0.400 120.911 121.223 0.148 0.000 2.354 484 L HA 0.654 4.997 4.340 0.005 0.000 0.269 484 L C -0.688 176.200 176.870 0.030 0.000 1.005 484 L CA -0.799 53.949 54.840 -0.152 0.000 0.819 484 L CB 2.238 43.771 42.059 -0.878 0.000 1.311 484 L HN 0.189 nan 8.230 nan 0.000 0.423 485 L N 2.671 123.895 121.223 0.002 0.000 2.401 485 L HA 0.529 4.872 4.340 0.005 0.000 0.266 485 L C -1.219 175.779 176.870 0.214 0.000 0.991 485 L CA -0.722 54.241 54.840 0.206 0.000 0.818 485 L CB 2.716 44.890 42.059 0.191 0.000 1.321 485 L HN 0.369 nan 8.230 nan 0.000 0.413 486 L N 3.769 125.229 121.223 0.395 0.000 2.307 486 L HA 0.568 4.911 4.340 0.005 0.000 0.284 486 L C -1.043 176.039 176.870 0.353 0.000 1.023 486 L CA -0.015 55.037 54.840 0.353 0.000 0.810 486 L CB 1.485 43.842 42.059 0.496 0.000 1.231 486 L HN 0.414 nan 8.230 nan 0.000 0.423 487 L N 4.201 125.547 121.223 0.204 0.000 2.317 487 L HA 0.650 4.993 4.340 0.005 0.000 0.281 487 L C -0.323 176.591 176.870 0.073 0.000 1.024 487 L CA -0.267 54.609 54.840 0.059 0.000 0.810 487 L CB 1.760 43.801 42.059 -0.031 0.000 1.240 487 L HN 0.658 nan 8.230 nan 0.000 0.427 488 S N 1.229 116.934 115.700 0.008 0.000 2.549 488 S HA 0.332 4.805 4.470 0.005 0.000 0.280 488 S C -1.048 173.420 174.600 -0.219 0.000 1.109 488 S CA -0.890 57.264 58.200 -0.076 0.000 0.905 488 S CB 2.089 65.309 63.200 0.033 0.000 1.081 488 S HN 0.476 nan 8.310 nan 0.000 0.477 489 E N 1.458 121.499 120.200 -0.266 0.000 2.257 489 E HA 0.324 4.677 4.350 0.005 0.000 0.278 489 E C -0.987 175.499 176.600 -0.191 0.000 1.049 489 E CA -0.220 56.015 56.400 -0.275 0.000 0.876 489 E CB 0.758 30.211 29.700 -0.412 0.000 1.035 489 E HN 0.222 nan 8.360 nan 0.000 0.419 490 V N 2.471 122.263 119.914 -0.203 0.000 2.378 490 V HA 0.327 4.450 4.120 0.005 0.000 0.288 490 V C 0.084 176.126 176.094 -0.086 0.000 1.016 490 V CA -0.895 61.266 62.300 -0.231 0.000 0.840 490 V CB 1.499 32.936 31.823 -0.643 0.000 0.994 490 V HN 0.748 nan 8.190 nan 0.000 0.431 491 A N 5.407 128.210 122.820 -0.028 0.000 2.805 491 A HA 0.498 4.821 4.320 0.005 0.000 0.301 491 A C 0.983 178.449 177.584 -0.195 0.000 1.557 491 A CA -0.155 51.769 52.037 -0.187 0.000 1.254 491 A CB -0.256 18.460 19.000 -0.472 0.000 1.114 491 A HN 0.914 nan 8.150 nan 0.000 0.553 492 L N 2.355 123.470 121.223 -0.180 0.000 2.179 492 L HA 0.107 4.450 4.340 0.005 0.000 0.208 492 L C 2.055 178.823 176.870 -0.171 0.000 1.096 492 L CA 0.869 55.638 54.840 -0.118 0.000 0.779 492 L CB -0.867 41.156 42.059 -0.060 0.000 0.922 492 L HN 0.922 nan 8.230 nan 0.000 0.443 493 G N -0.048 108.490 108.800 -0.437 0.000 2.614 493 G HA2 -0.296 3.667 3.960 0.005 0.000 0.303 493 G HA3 -0.296 3.667 3.960 0.005 0.000 0.303 493 G C -0.118 174.522 174.900 -0.433 0.000 1.270 493 G CA -0.242 44.357 45.100 -0.834 0.000 0.988 493 G HN 0.244 nan 8.290 nan 0.000 0.551 494 Q N 0.093 119.983 119.800 0.150 0.000 2.296 494 Q HA 0.402 4.745 4.340 0.005 0.000 0.262 494 Q C 0.191 176.286 176.000 0.158 0.000 0.981 494 Q CA -0.008 55.951 55.803 0.261 0.000 0.905 494 Q CB 0.999 29.917 28.738 0.300 0.000 1.186 494 Q HN 0.635 nan 8.270 nan 0.000 0.399 495 C N 2.840 122.207 119.300 0.112 0.000 2.388 495 C HA 0.245 4.708 4.460 0.005 0.000 0.362 495 C C 0.946 175.962 174.990 0.043 0.000 1.266 495 C CA -0.884 58.180 59.018 0.077 0.000 2.028 495 C CB -0.011 27.776 27.740 0.077 0.000 2.440 495 C HN 0.705 nan 8.230 nan 0.000 0.547 496 N N 2.461 121.172 118.700 0.017 0.000 2.406 496 N HA 0.120 4.863 4.740 0.005 0.000 0.251 496 N C -0.375 175.111 175.510 -0.039 0.000 1.069 496 N CA 0.187 53.233 53.050 -0.006 0.000 0.947 496 N CB 0.365 38.846 38.487 -0.010 0.000 1.111 496 N HN 0.639 nan 8.380 nan 0.000 0.497 497 E N 3.187 123.370 120.200 -0.030 0.000 2.229 497 E HA 0.280 4.633 4.350 0.005 0.000 0.283 497 E C -0.459 176.112 176.600 -0.049 0.000 1.030 497 E CA -0.299 56.068 56.400 -0.056 0.000 0.836 497 E CB 1.255 30.942 29.700 -0.021 0.000 1.068 497 E HN 0.457 nan 8.360 nan 0.000 0.401 498 L N 3.394 124.562 121.223 -0.092 0.000 2.370 498 L HA 0.326 4.669 4.340 0.005 0.000 0.266 498 L C 0.742 177.640 176.870 0.047 0.000 1.002 498 L CA -0.603 54.233 54.840 -0.006 0.000 0.818 498 L CB 1.564 43.646 42.059 0.038 0.000 1.325 498 L HN 0.524 nan 8.230 nan 0.000 0.418 499 L N 0.815 122.100 121.223 0.103 0.000 2.477 499 L HA 0.185 4.528 4.340 0.005 0.000 0.220 499 L C 0.474 177.442 176.870 0.164 0.000 1.106 499 L CA 0.455 55.359 54.840 0.106 0.000 0.851 499 L CB 0.114 42.216 42.059 0.072 0.000 0.994 499 L HN 0.700 nan 8.230 nan 0.000 0.462 500 E N -0.776 119.562 120.200 0.230 0.000 2.445 500 E HA 0.566 4.919 4.350 0.005 0.000 0.279 500 E C -1.134 175.600 176.600 0.225 0.000 1.018 500 E CA -0.993 55.526 56.400 0.198 0.000 0.816 500 E CB 1.510 31.272 29.700 0.103 0.000 1.356 500 E HN -0.105 nan 8.360 nan 0.000 0.462 501 A N 1.641 124.453 122.820 -0.013 0.000 2.540 501 A HA 0.217 4.539 4.320 0.005 0.000 0.239 501 A C -0.120 177.416 177.584 -0.081 0.000 1.061 501 A CA 0.241 52.099 52.037 -0.298 0.000 0.758 501 A CB -0.264 18.579 19.000 -0.263 0.000 0.991 501 A HN 0.541 nan 8.150 nan 0.000 0.502 502 N N 2.777 121.435 118.700 -0.070 0.000 2.664 502 N HA 0.322 5.065 4.740 0.005 0.000 0.268 502 N C -2.686 172.886 175.510 0.104 0.000 1.222 502 N CA -1.627 51.467 53.050 0.074 0.000 0.805 502 N CB 1.717 40.304 38.487 0.166 0.000 1.399 502 N HN 0.071 nan 8.380 nan 0.000 0.547 503 P HA -0.045 nan 4.420 nan 0.000 0.223 503 P C 0.248 177.631 177.300 0.138 0.000 1.144 503 P CA 1.172 64.343 63.100 0.119 0.000 0.783 503 P CB 0.307 32.060 31.700 0.090 0.000 0.771 504 K N -0.809 119.653 120.400 0.103 0.000 2.469 504 K HA 0.264 4.587 4.320 0.005 0.000 0.201 504 K C 1.622 178.264 176.600 0.071 0.000 1.028 504 K CA 0.079 56.409 56.287 0.072 0.000 1.170 504 K CB -0.089 32.438 32.500 0.044 0.000 0.874 504 K HN 0.027 nan 8.250 nan 0.000 0.507 505 A N 1.774 124.683 122.820 0.149 0.000 1.997 505 A HA -0.265 4.058 4.320 0.005 0.000 0.221 505 A C 2.078 179.653 177.584 -0.014 0.000 1.172 505 A CA 1.706 53.835 52.037 0.153 0.000 0.645 505 A CB -0.316 18.902 19.000 0.364 0.000 0.813 505 A HN 0.468 nan 8.150 nan 0.000 0.454 506 E N -0.734 119.381 120.200 -0.142 0.000 2.085 506 E HA -0.148 4.205 4.350 0.005 0.000 0.194 506 E C 1.923 178.337 176.600 -0.311 0.000 0.994 506 E CA 1.018 57.097 56.400 -0.534 0.000 0.801 506 E CB -0.388 28.948 29.700 -0.606 0.000 0.743 506 E HN 0.551 nan 8.360 nan 0.000 0.453 507 G N -0.076 108.630 108.800 -0.157 0.000 2.679 507 G HA2 -0.104 3.859 3.960 0.005 0.000 0.212 507 G HA3 -0.104 3.859 3.960 0.005 0.000 0.212 507 G C 1.129 175.983 174.900 -0.078 0.000 1.137 507 G CA 0.067 45.104 45.100 -0.104 0.000 0.787 507 G HN 0.129 nan 8.290 nan 0.000 0.534 508 L N 0.247 121.429 121.223 -0.069 0.000 2.592 508 L HA 0.347 4.690 4.340 0.005 0.000 0.227 508 L C 2.458 179.294 176.870 -0.058 0.000 1.127 508 L CA 0.265 55.080 54.840 -0.041 0.000 0.884 508 L CB -0.226 41.830 42.059 -0.004 0.000 1.065 508 L HN 0.144 nan 8.230 nan 0.000 0.457 509 L N -0.696 120.467 121.223 -0.099 0.000 1.970 509 L HA -0.239 4.104 4.340 0.005 0.000 0.212 509 L C 0.824 177.638 176.870 -0.093 0.000 1.071 509 L CA 0.903 55.683 54.840 -0.100 0.000 0.751 509 L CB -0.418 41.556 42.059 -0.143 0.000 0.889 509 L HN 0.360 nan 8.230 nan 0.000 0.432 510 Q N -0.605 119.138 119.800 -0.095 0.000 2.453 510 Q HA -0.270 4.073 4.340 0.005 0.000 0.330 510 Q C 0.800 176.743 176.000 -0.094 0.000 1.417 510 Q CA 0.160 55.916 55.803 -0.079 0.000 0.902 510 Q CB -1.664 27.042 28.738 -0.054 0.000 1.154 510 Q HN 0.795 nan 8.270 nan 0.000 0.395 511 G N -0.777 107.944 108.800 -0.132 0.000 2.308 511 G HA2 -0.298 3.665 3.960 0.005 0.000 0.221 511 G HA3 -0.298 3.665 3.960 0.005 0.000 0.221 511 G C 0.248 174.929 174.900 -0.365 0.000 1.032 511 G CA 0.136 45.129 45.100 -0.177 0.000 0.623 511 G HN 0.290 nan 8.290 nan 0.000 0.506 512 K N -0.114 120.112 120.400 -0.290 0.000 2.230 512 K HA 0.477 4.800 4.320 0.005 0.000 0.253 512 K C 0.848 177.198 176.600 -0.416 0.000 1.008 512 K CA 0.374 56.450 56.287 -0.352 0.000 0.910 512 K CB 0.195 32.629 32.500 -0.111 0.000 0.994 512 K HN 0.540 nan 8.250 nan 0.000 0.495 513 H N -1.461 117.618 119.070 0.016 0.000 2.874 513 H HA 0.113 4.671 4.556 0.005 0.000 0.264 513 H C -0.211 175.159 175.328 0.070 0.000 1.007 513 H CA -0.111 55.947 56.048 0.017 0.000 1.207 513 H CB 0.740 30.476 29.762 -0.042 0.000 1.487 513 H HN 0.547 nan 8.280 nan 0.000 0.505 514 S N -0.972 114.832 115.700 0.173 0.000 2.615 514 S HA 0.506 4.979 4.470 0.005 0.000 0.269 514 S C -0.733 173.950 174.600 0.138 0.000 1.161 514 S CA -1.003 57.305 58.200 0.180 0.000 0.817 514 S CB 2.334 65.607 63.200 0.121 0.000 1.131 514 S HN -0.039 nan 8.310 nan 0.000 0.467 515 T N 1.504 116.123 114.554 0.109 0.000 2.823 515 T HA 0.617 4.970 4.350 0.005 0.000 0.279 515 T C -0.878 173.718 174.700 -0.172 0.000 0.998 515 T CA -0.627 61.450 62.100 -0.039 0.000 0.994 515 T CB 1.229 70.072 68.868 -0.041 0.000 0.960 515 T HN 0.672 nan 8.240 nan 0.000 0.448 516 K N 1.964 122.213 120.400 -0.251 0.000 2.450 516 K HA 0.571 4.894 4.320 0.005 0.000 0.257 516 K C 0.150 176.471 176.600 -0.464 0.000 0.953 516 K CA -0.668 55.400 56.287 -0.365 0.000 0.844 516 K CB 0.978 33.320 32.500 -0.263 0.000 1.103 516 K HN 0.772 nan 8.250 nan 0.000 0.429 517 G N 4.756 113.211 108.800 -0.576 0.000 2.364 517 G HA2 0.269 4.232 3.960 0.005 0.000 0.267 517 G HA3 0.269 4.232 3.960 0.005 0.000 0.267 517 G C -0.295 174.513 174.900 -0.152 0.000 1.233 517 G CA -0.552 44.319 45.100 -0.381 0.000 0.885 517 G HN 0.550 nan 8.290 nan 0.000 0.490 518 L N 2.645 123.830 121.223 -0.063 0.000 2.290 518 L HA 0.475 4.818 4.340 0.005 0.000 0.284 518 L C 1.129 178.017 176.870 0.029 0.000 1.078 518 L CA -0.510 54.316 54.840 -0.024 0.000 0.815 518 L CB 1.247 43.302 42.059 -0.006 0.000 1.162 518 L HN 0.577 nan 8.230 nan 0.000 0.435 519 G N 1.819 110.644 108.800 0.041 0.000 2.434 519 G HA2 0.318 4.281 3.960 0.005 0.000 0.330 519 G HA3 0.318 4.281 3.960 0.005 0.000 0.330 519 G C 0.395 175.307 174.900 0.020 0.000 1.155 519 G CA -0.545 44.579 45.100 0.040 0.000 0.917 519 G HN 0.683 nan 8.290 nan 0.000 0.493 520 K N -0.500 119.877 120.400 -0.039 0.000 2.147 520 K HA 0.032 4.355 4.320 0.005 0.000 0.205 520 K C 0.689 177.295 176.600 0.011 0.000 1.049 520 K CA 1.024 57.294 56.287 -0.030 0.000 0.936 520 K CB -0.056 32.398 32.500 -0.078 0.000 0.722 520 K HN 0.264 nan 8.250 nan 0.000 0.446 521 M N -0.077 119.541 119.600 0.029 0.000 2.326 521 M HA 0.484 4.967 4.480 0.005 0.000 0.306 521 M C -1.196 175.270 176.300 0.278 0.000 1.054 521 M CA -0.486 54.904 55.300 0.150 0.000 0.922 521 M CB 2.088 34.802 32.600 0.190 0.000 1.632 521 M HN -0.041 nan 8.290 nan 0.000 0.436 522 A N 4.236 127.203 122.820 0.245 0.000 2.610 522 A HA 0.930 5.252 4.320 0.005 0.000 0.291 522 A C -2.962 174.789 177.584 0.279 0.000 1.086 522 A CA -1.311 50.895 52.037 0.280 0.000 0.677 522 A CB 1.469 20.631 19.000 0.269 0.000 1.278 522 A HN 0.463 nan 8.150 nan 0.000 0.414 523 P HA 0.203 nan 4.420 nan 0.000 0.266 523 P C -0.137 177.455 177.300 0.485 0.000 1.195 523 P CA 0.376 63.730 63.100 0.424 0.000 0.768 523 P CB 0.735 32.706 31.700 0.452 0.000 0.838 524 S N 0.231 116.152 115.700 0.369 0.000 2.549 524 S HA 0.250 4.722 4.470 0.005 0.000 0.297 524 S C 1.436 175.703 174.600 -0.554 0.000 1.115 524 S CA -0.238 57.977 58.200 0.026 0.000 1.059 524 S CB 1.432 64.644 63.200 0.020 0.000 1.046 524 S HN 0.372 nan 8.310 nan 0.000 0.506 525 S N 2.520 117.651 115.700 -0.949 0.000 2.407 525 S HA -0.195 4.277 4.470 0.005 0.000 0.235 525 S C 2.007 176.100 174.600 -0.845 0.000 1.036 525 S CA 1.511 58.834 58.200 -1.461 0.000 1.013 525 S CB -1.108 61.689 63.200 -0.670 0.000 0.820 525 S HN 1.144 nan 8.310 nan 0.000 0.476 526 A N 0.051 122.539 122.820 -0.553 0.000 2.076 526 A HA -0.078 4.244 4.320 0.005 0.000 0.220 526 A C 1.611 178.950 177.584 -0.409 0.000 1.160 526 A CA 1.726 53.495 52.037 -0.447 0.000 0.653 526 A CB -0.834 17.878 19.000 -0.480 0.000 0.801 526 A HN 0.867 nan 8.150 nan 0.000 0.455 527 H N -2.533 116.481 119.070 -0.093 0.000 2.586 527 H HA 0.328 4.887 4.556 0.005 0.000 0.273 527 H C -0.058 175.407 175.328 0.229 0.000 0.997 527 H CA -0.457 55.635 56.048 0.074 0.000 1.177 527 H CB 0.115 29.951 29.762 0.123 0.000 1.471 527 H HN 0.479 nan 8.280 nan 0.000 0.538 528 F N 1.738 121.721 119.950 0.056 0.000 2.459 528 F HA 0.223 4.753 4.527 0.005 0.000 0.346 528 F C 0.883 176.674 175.800 -0.015 0.000 1.128 528 F CA -1.011 56.988 58.000 -0.001 0.000 1.268 528 F CB 0.823 39.810 39.000 -0.022 0.000 1.161 528 F HN -0.082 nan 8.300 nan 0.000 0.583 529 V N -0.727 119.265 119.914 0.131 0.000 3.182 529 V HA 0.830 4.953 4.120 0.005 0.000 0.311 529 V C -0.387 175.711 176.094 0.006 0.000 1.221 529 V CA -0.680 61.659 62.300 0.065 0.000 1.060 529 V CB 1.650 33.499 31.823 0.044 0.000 1.164 529 V HN 0.797 nan 8.190 nan 0.000 0.466 530 T N -0.431 114.133 114.554 0.016 0.000 2.907 530 T HA 0.786 5.139 4.350 0.005 0.000 0.292 530 T C -1.243 173.468 174.700 0.018 0.000 1.043 530 T CA -0.552 61.543 62.100 -0.009 0.000 1.003 530 T CB 1.685 70.560 68.868 0.013 0.000 1.084 530 T HN 1.111 nan 8.240 nan 0.000 0.483 531 L N 2.868 124.091 121.223 -0.001 0.000 2.471 531 L HA 0.515 4.858 4.340 0.005 0.000 0.263 531 L C -0.351 176.545 176.870 0.044 0.000 0.985 531 L CA 0.075 54.945 54.840 0.049 0.000 0.868 531 L CB 0.579 42.647 42.059 0.014 0.000 1.203 531 L HN 0.847 nan 8.230 nan 0.000 0.429 532 N N 4.177 122.909 118.700 0.054 0.000 2.727 532 N HA -0.211 4.531 4.740 0.005 0.000 0.249 532 N C 0.952 176.468 175.510 0.009 0.000 1.048 532 N CA 1.376 54.445 53.050 0.031 0.000 0.714 532 N CB -1.109 37.400 38.487 0.036 0.000 0.959 532 N HN 1.189 nan 8.380 nan 0.000 0.544 533 G N -2.643 106.163 108.800 0.009 0.000 2.213 533 G HA2 -0.255 3.708 3.960 0.005 0.000 0.226 533 G HA3 -0.255 3.708 3.960 0.005 0.000 0.226 533 G C -0.051 174.847 174.900 -0.002 0.000 0.992 533 G CA 0.293 45.398 45.100 0.009 0.000 0.632 533 G HN 0.521 nan 8.290 nan 0.000 0.511 534 S N 1.048 116.732 115.700 -0.027 0.000 2.475 534 S HA 0.627 5.100 4.470 0.005 0.000 0.298 534 S C 0.227 174.769 174.600 -0.096 0.000 1.119 534 S CA -0.162 58.001 58.200 -0.063 0.000 1.085 534 S CB 1.787 64.931 63.200 -0.093 0.000 1.028 534 S HN 0.382 nan 8.310 nan 0.000 0.489 535 T N 2.852 117.338 114.554 -0.113 0.000 2.853 535 T HA 0.185 4.538 4.350 0.005 0.000 0.298 535 T C -0.089 174.407 174.700 -0.339 0.000 0.978 535 T CA -0.010 61.994 62.100 -0.160 0.000 1.152 535 T CB 0.064 68.872 68.868 -0.101 0.000 0.914 535 T HN 0.334 nan 8.240 nan 0.000 0.539 536 V N 8.439 128.111 119.914 -0.403 0.000 2.328 536 V HA 0.291 4.414 4.120 0.005 0.000 0.278 536 V C -1.858 173.733 176.094 -0.839 0.000 1.021 536 V CA -1.887 60.004 62.300 -0.681 0.000 0.838 536 V CB 1.320 32.788 31.823 -0.592 0.000 0.999 536 V HN 0.694 nan 8.190 nan 0.000 0.447 537 P HA 0.246 nan 4.420 nan 0.000 0.225 537 P C -0.112 176.956 177.300 -0.387 0.000 1.830 537 P CA -0.232 62.157 63.100 -1.184 0.000 1.051 537 P CB 0.205 31.357 31.700 -0.913 0.000 1.929 538 L N 1.204 122.319 121.223 -0.180 0.000 2.485 538 L HA 0.187 4.530 4.340 0.005 0.000 0.275 538 L C 1.691 178.691 176.870 0.218 0.000 1.207 538 L CA 0.096 54.975 54.840 0.065 0.000 0.855 538 L CB 0.016 42.118 42.059 0.072 0.000 1.114 538 L HN 0.261 nan 8.230 nan 0.000 0.485 539 G N 2.783 111.690 108.800 0.179 0.000 2.535 539 G HA2 0.437 4.399 3.960 0.005 0.000 0.282 539 G HA3 0.437 4.399 3.960 0.005 0.000 0.282 539 G C -2.420 172.444 174.900 -0.060 0.000 1.350 539 G CA -0.751 44.424 45.100 0.125 0.000 1.039 539 G HN 0.469 nan 8.290 nan 0.000 0.509 540 P HA 0.410 nan 4.420 nan 0.000 0.276 540 P C -0.399 176.954 177.300 0.087 0.000 1.252 540 P CA -0.203 62.896 63.100 -0.003 0.000 0.802 540 P CB 1.085 32.764 31.700 -0.035 0.000 1.035 541 A N 1.490 124.377 122.820 0.112 0.000 2.371 541 A HA 0.546 4.869 4.320 0.005 0.000 0.257 541 A C 0.449 178.119 177.584 0.144 0.000 1.089 541 A CA 0.102 52.238 52.037 0.165 0.000 0.794 541 A CB -0.413 18.700 19.000 0.189 0.000 1.029 541 A HN 0.675 nan 8.150 nan 0.000 0.488 542 S N 0.450 116.243 115.700 0.156 0.000 2.651 542 S HA 0.533 5.006 4.470 0.005 0.000 0.279 542 S C -0.866 173.800 174.600 0.111 0.000 1.148 542 S CA -0.755 57.518 58.200 0.121 0.000 0.837 542 S CB 1.010 64.278 63.200 0.114 0.000 1.138 542 S HN 0.776 nan 8.310 nan 0.000 0.478 543 D N 0.631 121.079 120.400 0.080 0.000 2.488 543 D HA 0.250 4.893 4.640 0.005 0.000 0.238 543 D C 1.386 177.723 176.300 0.062 0.000 1.138 543 D CA 0.709 54.746 54.000 0.061 0.000 0.873 543 D CB 1.039 41.864 40.800 0.042 0.000 1.183 543 D HN 0.689 nan 8.370 nan 0.000 0.458 544 T N 0.625 115.213 114.554 0.057 0.000 3.015 544 T HA 0.425 4.778 4.350 0.005 0.000 0.250 544 T C 1.195 175.920 174.700 0.041 0.000 1.057 544 T CA 0.347 62.481 62.100 0.058 0.000 1.066 544 T CB -0.373 68.537 68.868 0.070 0.000 0.959 544 T HN 0.829 nan 8.240 nan 0.000 0.488 553 T N -0.044 114.523 114.554 0.022 0.000 2.893 553 T HA 0.743 5.096 4.350 0.005 0.000 0.293 553 T C -0.683 174.028 174.700 0.018 0.000 1.027 553 T CA -0.761 61.356 62.100 0.028 0.000 0.988 553 T CB 1.551 70.428 68.868 0.015 0.000 1.043 553 T HN 0.747 nan 8.240 nan 0.000 0.461 554 L N 3.662 124.912 121.223 0.046 0.000 2.485 554 L HA 0.182 4.525 4.340 0.005 0.000 0.275 554 L C 1.668 178.501 176.870 -0.063 0.000 1.207 554 L CA -0.618 54.248 54.840 0.043 0.000 0.855 554 L CB 0.281 42.413 42.059 0.121 0.000 1.114 554 L HN 0.741 nan 8.230 nan 0.000 0.485 555 N N 1.318 119.919 118.700 -0.163 0.000 2.142 555 N HA -0.107 4.636 4.740 0.005 0.000 0.186 555 N C -0.564 174.494 175.510 -0.754 0.000 1.023 555 N CA 1.364 54.086 53.050 -0.546 0.000 0.852 555 N CB 0.030 38.075 38.487 -0.737 0.000 0.998 555 N HN 0.381 nan 8.380 nan 0.000 0.424 556 Y N -0.290 120.075 120.300 0.109 0.000 2.581 556 Y HA 0.360 4.913 4.550 0.005 0.000 0.345 556 Y C 0.172 176.148 175.900 0.127 0.000 1.036 556 Y CA -1.340 56.833 58.100 0.121 0.000 1.042 556 Y CB 0.583 39.129 38.460 0.143 0.000 1.289 556 Y HN -0.223 nan 8.280 nan 0.000 0.471 557 N N 2.300 121.157 118.700 0.262 0.000 2.344 557 N HA 0.098 4.841 4.740 0.005 0.000 0.236 557 N C -0.512 175.065 175.510 0.112 0.000 1.279 557 N CA 0.132 53.229 53.050 0.078 0.000 0.882 557 N CB 0.309 38.777 38.487 -0.033 0.000 1.110 557 N HN 0.783 nan 8.380 nan 0.000 0.436 558 E N -0.116 120.045 120.200 -0.064 0.000 2.390 558 E HA 0.404 4.757 4.350 0.005 0.000 0.277 558 E C -1.582 174.906 176.600 -0.187 0.000 0.939 558 E CA -0.776 55.671 56.400 0.078 0.000 0.769 558 E CB 1.133 31.014 29.700 0.301 0.000 1.251 558 E HN 0.418 nan 8.360 nan 0.000 0.450 559 Y N 1.066 121.445 120.300 0.133 0.000 2.391 559 Y HA 0.529 5.082 4.550 0.005 0.000 0.341 559 Y C -0.673 175.227 175.900 -0.001 0.000 0.965 559 Y CA -1.032 57.102 58.100 0.056 0.000 1.067 559 Y CB 1.870 40.402 38.460 0.121 0.000 1.199 559 Y HN 0.420 nan 8.280 nan 0.000 0.450 560 I N 4.007 124.553 120.570 -0.040 0.000 2.466 560 I HA 0.501 4.674 4.170 0.005 0.000 0.289 560 I C -0.679 175.233 176.117 -0.342 0.000 1.026 560 I CA -0.863 60.229 61.300 -0.346 0.000 1.078 560 I CB 1.875 39.438 38.000 -0.728 0.000 1.249 560 I HN 0.371 nan 8.210 nan 0.000 0.429 561 V N 2.841 122.589 119.914 -0.277 0.000 2.667 561 V HA 0.514 4.636 4.120 0.005 0.000 0.308 561 V C -0.563 175.311 176.094 -0.366 0.000 1.048 561 V CA -0.300 61.887 62.300 -0.188 0.000 0.928 561 V CB 1.519 33.365 31.823 0.037 0.000 1.004 561 V HN 0.681 nan 8.190 nan 0.000 0.444 562 Y N 1.623 121.941 120.300 0.030 0.000 2.555 562 Y HA 0.478 5.031 4.550 0.005 0.000 0.259 562 Y C 0.853 176.762 175.900 0.015 0.000 1.179 562 Y CA -0.326 57.782 58.100 0.014 0.000 1.230 562 Y CB 0.500 38.960 38.460 -0.000 0.000 1.146 562 Y HN 0.738 nan 8.280 nan 0.000 0.526 563 N N 0.818 119.593 118.700 0.124 0.000 2.371 563 N HA 0.202 4.945 4.740 0.005 0.000 0.291 563 N C -2.428 173.124 175.510 0.070 0.000 1.053 563 N CA -2.195 50.904 53.050 0.081 0.000 0.870 563 N CB 2.416 40.943 38.487 0.067 0.000 1.503 563 N HN -0.214 nan 8.380 nan 0.000 0.485 564 P HA -0.095 nan 4.420 nan 0.000 0.223 564 P C 0.673 178.031 177.300 0.098 0.000 1.144 564 P CA 0.922 64.070 63.100 0.080 0.000 0.783 564 P CB 0.136 31.872 31.700 0.060 0.000 0.771 565 N N 0.092 118.833 118.700 0.070 0.000 2.571 565 N HA -0.141 4.602 4.740 0.005 0.000 0.189 565 N C 1.226 176.754 175.510 0.031 0.000 1.154 565 N CA 0.758 53.849 53.050 0.067 0.000 0.907 565 N CB -0.997 37.502 38.487 0.020 0.000 0.977 565 N HN 0.237 nan 8.380 nan 0.000 0.449 566 Q N -0.217 119.605 119.800 0.037 0.000 2.246 566 Q HA 0.262 4.605 4.340 0.005 0.000 0.202 566 Q C -0.736 175.401 176.000 0.228 0.000 0.883 566 Q CA -0.067 55.724 55.803 -0.019 0.000 0.952 566 Q CB 0.877 29.595 28.738 -0.033 0.000 1.078 566 Q HN 0.149 nan 8.270 nan 0.000 0.493 567 V N 0.836 120.945 119.914 0.324 0.000 2.531 567 V HA 0.432 4.555 4.120 0.005 0.000 0.301 567 V C -0.583 175.606 176.094 0.158 0.000 1.034 567 V CA -0.850 61.599 62.300 0.247 0.000 0.865 567 V CB 2.040 33.995 31.823 0.220 0.000 0.995 567 V HN 0.072 nan 8.190 nan 0.000 0.424 568 R N 4.864 125.267 120.500 -0.162 0.000 2.435 568 R HA 0.603 4.946 4.340 0.005 0.000 0.308 568 R C -0.655 175.506 176.300 -0.232 0.000 0.975 568 R CA -0.621 55.283 56.100 -0.328 0.000 0.867 568 R CB 1.233 31.032 30.300 -0.834 0.000 1.171 568 R HN 0.754 nan 8.270 nan 0.000 0.470 569 M N 3.789 123.325 119.600 -0.106 0.000 2.239 569 M HA 0.138 4.621 4.480 0.005 0.000 0.348 569 M C 0.908 177.111 176.300 -0.162 0.000 1.239 569 M CA 0.297 55.562 55.300 -0.058 0.000 1.114 569 M CB 0.877 33.491 32.600 0.024 0.000 1.641 569 M HN 0.499 nan 8.290 nan 0.000 0.453 570 R N 1.603 121.977 120.500 -0.210 0.000 2.551 570 R HA 0.253 4.596 4.340 0.005 0.000 0.202 570 R C -0.768 175.130 176.300 -0.670 0.000 0.861 570 R CA 0.680 56.488 56.100 -0.487 0.000 1.018 570 R CB 0.693 30.612 30.300 -0.635 0.000 1.435 570 R HN 0.609 nan 8.270 nan 0.000 0.659 571 Y N -0.264 120.036 120.300 0.000 0.000 2.492 571 Y HA 0.552 5.105 4.550 0.005 0.000 0.346 571 Y C -0.798 175.135 175.900 0.056 0.000 0.997 571 Y CA -1.160 56.956 58.100 0.027 0.000 1.025 571 Y CB 2.020 40.467 38.460 -0.021 0.000 1.263 571 Y HN -0.206 nan 8.280 nan 0.000 0.454 572 L N 3.680 125.058 121.223 0.258 0.000 2.349 572 L HA 0.674 5.017 4.340 0.005 0.000 0.278 572 L C -1.857 175.137 176.870 0.207 0.000 0.996 572 L CA -0.643 54.288 54.840 0.152 0.000 0.825 572 L CB 1.123 43.213 42.059 0.051 0.000 1.243 572 L HN 0.531 nan 8.230 nan 0.000 0.412 573 L N 5.036 126.326 121.223 0.112 0.000 2.282 573 L HA 0.485 4.828 4.340 0.005 0.000 0.288 573 L C 0.011 176.917 176.870 0.060 0.000 1.033 573 L CA -0.087 54.803 54.840 0.084 0.000 0.807 573 L CB 1.287 43.381 42.059 0.059 0.000 1.209 573 L HN 0.516 nan 8.230 nan 0.000 0.423 574 K N 3.187 123.660 120.400 0.120 0.000 2.262 574 K HA 0.580 4.903 4.320 0.005 0.000 0.282 574 K C -1.271 175.368 176.600 0.065 0.000 1.066 574 K CA -0.388 55.964 56.287 0.108 0.000 0.901 574 K CB 0.840 33.465 32.500 0.208 0.000 1.089 574 K HN 0.414 nan 8.250 nan 0.000 0.476 575 V N 4.394 124.340 119.914 0.053 0.000 2.628 575 V HA 0.223 4.346 4.120 0.005 0.000 0.306 575 V C -0.420 175.701 176.094 0.046 0.000 1.045 575 V CA -0.870 61.411 62.300 -0.031 0.000 0.905 575 V CB 1.615 33.321 31.823 -0.196 0.000 0.997 575 V HN 0.793 nan 8.190 nan 0.000 0.436 576 Q N 3.305 123.097 119.800 -0.012 0.000 2.303 576 Q HA 0.477 4.820 4.340 0.005 0.000 0.257 576 Q C -1.631 174.353 176.000 -0.027 0.000 0.941 576 Q CA -0.416 55.428 55.803 0.067 0.000 0.931 576 Q CB 0.931 29.705 28.738 0.061 0.000 1.215 576 Q HN 0.641 nan 8.270 nan 0.000 0.437 577 F N 3.193 123.105 119.950 -0.063 0.000 2.411 577 F HA 0.310 4.840 4.527 0.005 0.000 0.350 577 F C 0.337 175.999 175.800 -0.229 0.000 1.114 577 F CA -0.730 57.131 58.000 -0.231 0.000 1.135 577 F CB 1.021 39.782 39.000 -0.399 0.000 1.120 577 F HN 0.484 nan 8.300 nan 0.000 0.495 578 N N 5.463 124.083 118.700 -0.133 0.000 2.609 578 N HA 0.249 4.992 4.740 0.005 0.000 0.234 578 N C -0.776 174.671 175.510 -0.106 0.000 1.001 578 N CA -0.179 52.840 53.050 -0.051 0.000 0.926 578 N CB 0.735 39.209 38.487 -0.021 0.000 1.130 578 N HN 0.352 nan 8.380 nan 0.000 0.510 579 F N 0.000 120.047 119.950 0.161 0.000 2.286 579 F HA 0.000 4.530 4.527 0.005 0.000 0.279 579 F CA 0.000 58.090 58.000 0.150 0.000 1.383 579 F CB 0.000 39.069 39.000 0.114 0.000 1.145 579 F HN 0.000 nan 8.300 nan 0.000 0.574