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 3fjt_1_B DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLYITR EPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLS 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 236 G C 0.000 174.905 174.900 0.009 0.000 0.946 236 G CA 0.000 45.106 45.100 0.011 0.000 0.502 237 G N 1.368 110.167 108.800 -0.003 0.000 2.525 237 G HA2 0.536 4.497 3.960 0.001 0.000 0.276 237 G HA3 0.536 4.497 3.960 0.001 0.000 0.276 237 G C -2.191 172.702 174.900 -0.011 0.000 1.388 237 G CA -0.411 44.684 45.100 -0.009 0.000 1.050 237 G HN 0.389 nan 8.290 nan 0.000 0.520 238 P HA 0.282 nan 4.420 nan 0.000 0.279 238 P C -0.808 176.444 177.300 -0.079 0.000 1.239 238 P CA -0.176 62.907 63.100 -0.030 0.000 0.789 238 P CB 1.519 33.198 31.700 -0.035 0.000 0.933 239 S N 1.138 116.780 115.700 -0.097 0.000 2.473 239 S HA 0.417 4.888 4.470 0.001 0.000 0.307 239 S C 0.044 174.412 174.600 -0.387 0.000 1.094 239 S CA -0.638 57.407 58.200 -0.258 0.000 1.070 239 S CB 1.053 64.100 63.200 -0.254 0.000 1.019 239 S HN 0.178 nan 8.310 nan 0.000 0.480 240 V N 3.414 123.029 119.914 -0.498 0.000 2.743 240 V HA 0.600 4.720 4.120 0.001 0.000 0.301 240 V C -0.863 174.764 176.094 -0.778 0.000 1.057 240 V CA -0.377 61.679 62.300 -0.407 0.000 1.006 240 V CB 0.728 32.400 31.823 -0.251 0.000 1.024 240 V HN 0.823 nan 8.190 nan 0.000 0.473 241 F N 2.981 122.930 119.950 -0.002 0.000 2.588 241 F HA 0.544 5.071 4.527 -0.000 0.000 0.318 241 F C -0.716 174.932 175.800 -0.254 0.000 1.155 241 F CA -0.576 57.334 58.000 -0.150 0.000 0.967 241 F CB 1.861 40.806 39.000 -0.091 0.000 1.236 241 F HN 0.255 nan 8.300 nan 0.000 0.455 242 L N 4.958 126.041 121.223 -0.233 0.000 2.316 242 L HA 0.618 4.959 4.340 0.001 0.000 0.280 242 L C -1.452 175.240 176.870 -0.297 0.000 1.006 242 L CA -0.540 54.217 54.840 -0.139 0.000 0.836 242 L CB 0.252 42.285 42.059 -0.043 0.000 1.221 242 L HN 0.347 nan 8.230 nan 0.000 0.418 243 F N 6.270 126.300 119.950 0.133 0.000 2.425 243 F HA 0.678 5.205 4.527 0.000 0.000 0.331 243 F C -1.794 174.015 175.800 0.015 0.000 1.085 243 F CA -1.818 56.224 58.000 0.070 0.000 1.028 243 F CB 0.841 39.862 39.000 0.034 0.000 1.177 243 F HN 0.411 nan 8.300 nan 0.000 0.487 244 P HA 0.238 nan 4.420 nan 0.000 0.278 244 P C -2.714 174.423 177.300 -0.272 0.000 1.266 244 P CA -1.635 61.389 63.100 -0.127 0.000 0.807 244 P CB 0.431 32.135 31.700 0.006 0.000 1.094 245 P HA 0.147 nan 4.420 nan 0.000 0.274 245 P C -0.307 176.769 177.300 -0.373 0.000 1.246 245 P CA -0.147 62.648 63.100 -0.508 0.000 0.795 245 P CB 0.348 31.598 31.700 -0.749 0.000 1.006 246 K N 1.920 122.166 120.400 -0.256 0.000 2.350 246 K HA 0.118 4.439 4.320 0.001 0.000 0.279 246 K C -1.610 174.890 176.600 -0.167 0.000 1.027 246 K CA -1.763 54.426 56.287 -0.164 0.000 0.969 246 K CB -0.627 31.808 32.500 -0.107 0.000 0.954 246 K HN 0.239 nan 8.250 nan 0.000 0.474 247 P HA -0.250 nan 4.420 nan 0.000 0.217 247 P C 1.196 178.447 177.300 -0.082 0.000 1.158 247 P CA 1.679 64.723 63.100 -0.093 0.000 0.887 247 P CB 0.264 31.925 31.700 -0.065 0.000 0.792 248 K N -0.781 119.606 120.400 -0.021 0.000 2.097 248 K HA -0.167 4.154 4.320 0.001 0.000 0.206 248 K C 1.486 178.136 176.600 0.085 0.000 1.049 248 K CA 1.678 58.014 56.287 0.082 0.000 0.933 248 K CB -0.386 32.182 32.500 0.113 0.000 0.717 248 K HN 0.034 nan 8.250 nan 0.000 0.442 249 D N -0.521 119.870 120.400 -0.016 0.000 2.269 249 D HA -0.104 4.537 4.640 0.001 0.000 0.208 249 D C 1.715 177.965 176.300 -0.085 0.000 0.963 249 D CA 1.469 55.449 54.000 -0.035 0.000 0.864 249 D CB -0.062 40.658 40.800 -0.133 0.000 0.936 249 D HN 0.426 nan 8.370 nan 0.000 0.505 250 T N -2.136 112.332 114.554 -0.143 0.000 3.081 250 T HA 0.087 4.438 4.350 0.001 0.000 0.255 250 T C 1.754 176.490 174.700 0.060 0.000 1.113 250 T CA 0.131 62.155 62.100 -0.126 0.000 1.082 250 T CB -0.137 68.654 68.868 -0.129 0.000 0.939 250 T HN 0.102 nan 8.240 nan 0.000 0.506 251 L N -0.515 120.645 121.223 -0.106 0.000 2.607 251 L HA 0.416 4.757 4.340 0.001 0.000 0.228 251 L C -0.541 175.973 176.870 -0.595 0.000 1.123 251 L CA -0.217 54.395 54.840 -0.381 0.000 0.890 251 L CB 0.019 41.613 42.059 -0.775 0.000 1.103 251 L HN 0.285 nan 8.230 nan 0.000 0.468 252 Y N -1.877 118.563 120.300 0.233 0.000 2.479 252 Y HA 0.213 4.764 4.550 0.001 0.000 0.338 252 Y C 0.749 176.629 175.900 -0.032 0.000 1.055 252 Y CA -1.207 56.937 58.100 0.074 0.000 1.023 252 Y CB 1.059 39.550 38.460 0.051 0.000 1.287 252 Y HN -0.175 nan 8.280 nan 0.000 0.447 253 I N -1.245 119.280 120.570 -0.075 0.000 2.286 253 I HA -0.192 3.978 4.170 0.001 0.000 0.248 253 I C 1.912 178.035 176.117 0.010 0.000 1.115 253 I CA 1.502 62.668 61.300 -0.223 0.000 1.392 253 I CB -1.588 36.303 38.000 -0.182 0.000 1.065 253 I HN 0.726 nan 8.210 nan 0.000 0.418 254 T N 1.025 115.611 114.554 0.052 0.000 2.668 254 T HA -0.241 4.110 4.350 0.001 0.000 0.265 254 T C 1.132 175.887 174.700 0.091 0.000 1.041 254 T CA 1.744 63.875 62.100 0.051 0.000 1.160 254 T CB -0.376 68.505 68.868 0.021 0.000 0.857 254 T HN 0.393 nan 8.240 nan 0.000 0.455 255 R N 0.876 121.487 120.500 0.185 0.000 2.573 255 R HA 0.454 4.795 4.340 0.001 0.000 0.272 255 R C -0.364 176.025 176.300 0.148 0.000 1.009 255 R CA -0.387 55.805 56.100 0.154 0.000 1.059 255 R CB 0.834 31.236 30.300 0.170 0.000 1.112 255 R HN 0.303 nan 8.270 nan 0.000 0.517 256 E N 2.502 122.715 120.200 0.021 0.000 2.546 256 E HA 0.205 4.556 4.350 0.001 0.000 0.227 256 E C -2.270 174.237 176.600 -0.155 0.000 1.009 256 E CA -1.773 54.595 56.400 -0.053 0.000 0.813 256 E CB 1.156 30.829 29.700 -0.045 0.000 1.269 256 E HN 0.285 nan 8.360 nan 0.000 0.432 257 P HA 0.073 nan 4.420 nan 0.000 0.275 257 P C -0.675 176.426 177.300 -0.332 0.000 1.228 257 P CA -0.103 62.794 63.100 -0.338 0.000 0.786 257 P CB 1.099 32.512 31.700 -0.478 0.000 0.927 258 E N 0.298 120.296 120.200 -0.337 0.000 2.356 258 E HA 0.451 4.802 4.350 0.001 0.000 0.275 258 E C -0.975 175.425 176.600 -0.333 0.000 0.904 258 E CA -1.151 55.058 56.400 -0.319 0.000 0.757 258 E CB 1.907 31.460 29.700 -0.245 0.000 1.232 258 E HN 0.038 nan 8.360 nan 0.000 0.442 259 V N 1.338 121.062 119.914 -0.317 0.000 2.716 259 V HA 0.484 4.605 4.120 0.001 0.000 0.304 259 V C -0.212 175.902 176.094 0.034 0.000 1.053 259 V CA -0.258 61.963 62.300 -0.132 0.000 0.984 259 V CB 1.804 33.606 31.823 -0.034 0.000 1.021 259 V HN 0.758 nan 8.190 nan 0.000 0.467 260 T N 2.028 116.734 114.554 0.252 0.000 2.949 260 T HA 0.212 4.563 4.350 0.001 0.000 0.300 260 T C -0.800 174.194 174.700 0.489 0.000 0.988 260 T CA -0.256 62.029 62.100 0.309 0.000 0.993 260 T CB 1.059 70.034 68.868 0.179 0.000 0.984 260 T HN 0.758 nan 8.240 nan 0.000 0.442 261 c N 5.106 124.033 118.600 0.546 0.000 2.246 261 c HA 0.646 5.217 4.570 0.001 0.000 0.329 261 c C 0.143 174.500 174.090 0.446 0.000 1.221 261 c CA -0.236 56.366 56.329 0.454 0.000 1.697 261 c CB -1.554 41.234 42.510 0.463 0.000 2.312 261 c HN 0.727 nan 8.230 nan 0.000 0.509 262 V N 7.813 127.995 119.914 0.447 0.000 2.347 262 V HA 0.378 4.499 4.120 0.001 0.000 0.280 262 V C 0.047 176.357 176.094 0.361 0.000 1.021 262 V CA -0.315 62.238 62.300 0.421 0.000 0.847 262 V CB 1.432 33.559 31.823 0.507 0.000 0.990 262 V HN 0.674 nan 8.190 nan 0.000 0.444 263 V N 6.384 126.483 119.914 0.310 0.000 2.427 263 V HA 0.607 4.728 4.120 0.001 0.000 0.286 263 V C 0.166 176.374 176.094 0.190 0.000 1.034 263 V CA -0.382 62.024 62.300 0.177 0.000 0.893 263 V CB 1.643 33.523 31.823 0.094 0.000 0.982 263 V HN 0.748 nan 8.190 nan 0.000 0.452 264 V N 0.493 120.509 119.914 0.170 0.000 3.204 264 V HA 0.707 4.828 4.120 0.001 0.000 0.316 264 V C 0.011 176.169 176.094 0.105 0.000 1.160 264 V CA -1.005 61.394 62.300 0.166 0.000 1.044 264 V CB 1.489 33.451 31.823 0.231 0.000 1.136 264 V HN 0.734 nan 8.190 nan 0.000 0.455 265 D N -0.447 120.010 120.400 0.096 0.000 2.701 265 D HA -0.138 4.503 4.640 0.001 0.000 0.235 265 D C -0.006 176.332 176.300 0.063 0.000 1.155 265 D CA 0.920 54.961 54.000 0.069 0.000 0.649 265 D CB -1.447 39.389 40.800 0.060 0.000 1.050 265 D HN 0.629 nan 8.370 nan 0.000 0.425 266 V N 0.736 120.703 119.914 0.088 0.000 2.521 266 V HA 0.129 4.250 4.120 0.001 0.000 0.286 266 V C 1.269 177.440 176.094 0.129 0.000 1.034 266 V CA -0.083 62.277 62.300 0.099 0.000 1.045 266 V CB 1.277 33.182 31.823 0.137 0.000 0.974 266 V HN 0.449 nan 8.190 nan 0.000 0.480 267 S N 2.949 118.711 115.700 0.103 0.000 2.572 267 S HA 0.066 4.536 4.470 0.001 0.000 0.279 267 S C 0.931 175.647 174.600 0.192 0.000 1.341 267 S CA 0.021 58.295 58.200 0.122 0.000 1.043 267 S CB 0.468 63.719 63.200 0.086 0.000 0.887 267 S HN 0.766 nan 8.310 nan 0.000 0.516 268 H N 1.360 120.514 119.070 0.140 0.000 2.363 268 H HA 0.025 4.582 4.556 0.002 0.000 0.301 268 H C 1.967 177.397 175.328 0.170 0.000 1.074 268 H CA 2.162 58.338 56.048 0.213 0.000 1.354 268 H CB 0.127 29.948 29.762 0.097 0.000 1.397 268 H HN 0.859 nan 8.280 nan 0.000 0.516 269 E N -0.347 119.992 120.200 0.232 0.000 2.106 269 E HA -0.081 4.270 4.350 0.001 0.000 0.192 269 E C -0.049 176.604 176.600 0.089 0.000 0.984 269 E CA 0.716 57.202 56.400 0.144 0.000 0.806 269 E CB 0.347 30.106 29.700 0.099 0.000 0.750 269 E HN 0.349 nan 8.360 nan 0.000 0.458 270 D N -0.258 120.186 120.400 0.073 0.000 2.453 270 D HA 0.098 4.739 4.640 0.001 0.000 0.238 270 D C -1.904 174.406 176.300 0.016 0.000 1.088 270 D CA -1.629 52.390 54.000 0.033 0.000 0.854 270 D CB 1.779 42.592 40.800 0.022 0.000 1.076 270 D HN -0.022 nan 8.370 nan 0.000 0.533 271 P HA 0.055 nan 4.420 nan 0.000 0.259 271 P C -0.130 177.122 177.300 -0.081 0.000 1.233 271 P CA 0.141 63.182 63.100 -0.099 0.000 0.827 271 P CB 0.435 32.008 31.700 -0.212 0.000 1.154 272 E N 0.962 121.133 120.200 -0.048 0.000 2.129 272 E HA 0.363 4.713 4.350 0.001 0.000 0.283 272 E C -0.737 175.842 176.600 -0.034 0.000 1.080 272 E CA -0.788 55.592 56.400 -0.033 0.000 0.867 272 E CB 0.766 30.453 29.700 -0.022 0.000 1.056 272 E HN -0.159 nan 8.360 nan 0.000 0.404 273 V N 3.836 123.737 119.914 -0.022 0.000 2.417 273 V HA 0.302 4.423 4.120 0.001 0.000 0.291 273 V C -0.038 176.022 176.094 -0.057 0.000 1.024 273 V CA -0.837 61.408 62.300 -0.092 0.000 0.861 273 V CB 1.351 33.097 31.823 -0.129 0.000 0.985 273 V HN 0.650 nan 8.190 nan 0.000 0.436 274 K N 3.972 124.290 120.400 -0.136 0.000 2.307 274 K HA 0.608 4.929 4.320 0.001 0.000 0.263 274 K C -1.529 174.989 176.600 -0.136 0.000 0.973 274 K CA -0.478 55.794 56.287 -0.025 0.000 0.846 274 K CB 0.946 33.452 32.500 0.011 0.000 1.100 274 K HN 0.467 nan 8.250 nan 0.000 0.438 275 F N 2.606 122.591 119.950 0.058 0.000 2.404 275 F HA 0.378 4.906 4.527 0.001 0.000 0.339 275 F C 0.553 176.386 175.800 0.055 0.000 1.105 275 F CA -0.583 57.453 58.000 0.060 0.000 1.087 275 F CB 1.279 40.407 39.000 0.214 0.000 1.143 275 F HN 0.395 nan 8.300 nan 0.000 0.491 276 N N 2.489 121.231 118.700 0.070 0.000 2.284 276 N HA 0.294 5.035 4.740 0.001 0.000 0.300 276 N C -1.747 173.560 175.510 -0.339 0.000 1.047 276 N CA -0.562 52.443 53.050 -0.074 0.000 0.821 276 N CB 2.063 40.487 38.487 -0.105 0.000 1.337 276 N HN 0.513 nan 8.380 nan 0.000 0.482 277 W N 1.653 122.671 121.300 -0.470 0.000 2.656 277 W HA 0.448 5.109 4.660 0.001 0.000 0.327 277 W C -0.842 175.290 176.519 -0.645 0.000 1.041 277 W CA -0.441 56.687 57.345 -0.361 0.000 1.229 277 W CB 0.910 30.291 29.460 -0.133 0.000 1.397 277 W HN 0.384 nan 8.180 nan 0.000 0.479 278 Y N 1.630 122.046 120.300 0.194 0.000 2.406 278 Y HA 0.557 5.107 4.550 0.001 0.000 0.340 278 Y C -0.269 175.670 175.900 0.065 0.000 0.975 278 Y CA -1.541 56.609 58.100 0.084 0.000 1.056 278 Y CB 1.520 39.985 38.460 0.009 0.000 1.210 278 Y HN -0.044 nan 8.280 nan 0.000 0.448 279 V N 3.248 123.236 119.914 0.123 0.000 2.318 279 V HA 0.207 4.328 4.120 0.001 0.000 0.271 279 V C -0.570 175.483 176.094 -0.068 0.000 1.030 279 V CA -0.865 61.374 62.300 -0.103 0.000 0.844 279 V CB 0.622 32.374 31.823 -0.119 0.000 1.015 279 V HN 0.917 nan 8.190 nan 0.000 0.460 280 D N 4.564 124.900 120.400 -0.106 0.000 2.723 280 D HA -0.193 4.447 4.640 0.001 0.000 0.236 280 D C 1.367 177.650 176.300 -0.029 0.000 1.138 280 D CA 1.794 55.754 54.000 -0.067 0.000 0.676 280 D CB -1.225 39.534 40.800 -0.069 0.000 1.069 280 D HN 1.250 nan 8.370 nan 0.000 0.430 281 G N -2.254 106.541 108.800 -0.008 0.000 2.458 281 G HA2 -0.386 3.575 3.960 0.001 0.000 0.237 281 G HA3 -0.386 3.575 3.960 0.001 0.000 0.237 281 G C 0.479 175.408 174.900 0.048 0.000 1.113 281 G CA 0.163 45.229 45.100 -0.057 0.000 0.655 281 G HN 0.801 nan 8.290 nan 0.000 0.513 282 V N 2.484 122.448 119.914 0.083 0.000 2.450 282 V HA 0.334 4.455 4.120 0.001 0.000 0.281 282 V C 0.914 177.133 176.094 0.210 0.000 1.019 282 V CA 0.456 62.830 62.300 0.122 0.000 1.062 282 V CB 1.180 33.042 31.823 0.065 0.000 0.979 282 V HN 0.542 nan 8.190 nan 0.000 0.477 283 E N 3.924 124.285 120.200 0.269 0.000 2.414 283 E HA 0.310 4.661 4.350 0.001 0.000 0.263 283 E C -0.151 176.374 176.600 -0.125 0.000 1.000 283 E CA -0.335 56.094 56.400 0.048 0.000 0.914 283 E CB 1.026 30.707 29.700 -0.030 0.000 0.948 283 E HN 0.661 nan 8.360 nan 0.000 0.444 284 V N 1.947 121.729 119.914 -0.219 0.000 3.204 284 V HA 0.419 4.540 4.120 0.001 0.000 0.316 284 V C 0.195 176.025 176.094 -0.440 0.000 1.160 284 V CA -0.488 61.697 62.300 -0.190 0.000 1.044 284 V CB 1.824 33.640 31.823 -0.012 0.000 1.136 284 V HN 0.856 nan 8.190 nan 0.000 0.455 285 H N 0.425 119.496 119.070 0.001 0.000 3.398 285 H HA 0.183 4.740 4.556 0.001 0.000 0.260 285 H C 0.903 176.199 175.328 -0.053 0.000 1.189 285 H CA 0.656 56.697 56.048 -0.012 0.000 1.145 285 H CB 0.423 30.184 29.762 -0.002 0.000 1.599 285 H HN 0.878 nan 8.280 nan 0.000 0.615 286 N N 1.389 120.082 118.700 -0.012 0.000 2.370 286 N HA 0.055 4.796 4.740 0.001 0.000 0.198 286 N C 0.572 175.963 175.510 -0.198 0.000 1.156 286 N CA 0.012 53.017 53.050 -0.076 0.000 0.839 286 N CB 0.285 38.732 38.487 -0.067 0.000 0.989 286 N HN 0.027 nan 8.380 nan 0.000 0.468 287 A N 1.256 123.892 122.820 -0.307 0.000 2.531 287 A HA 0.107 4.428 4.320 0.001 0.000 0.236 287 A C 0.070 177.494 177.584 -0.268 0.000 1.062 287 A CA 0.116 51.862 52.037 -0.485 0.000 0.760 287 A CB 0.153 18.758 19.000 -0.658 0.000 0.995 287 A HN 0.371 nan 8.150 nan 0.000 0.501 288 K N 2.430 122.660 120.400 -0.283 0.000 2.530 288 K HA 0.278 4.599 4.320 0.001 0.000 0.230 288 K C -0.755 175.720 176.600 -0.208 0.000 1.002 288 K CA -0.198 55.974 56.287 -0.191 0.000 1.014 288 K CB 1.280 33.682 32.500 -0.163 0.000 1.286 288 K HN 0.694 nan 8.250 nan 0.000 0.480 289 T N 2.524 116.963 114.554 -0.192 0.000 2.916 289 T HA 0.082 4.433 4.350 0.001 0.000 0.303 289 T C 0.028 174.651 174.700 -0.129 0.000 1.025 289 T CA 0.107 62.071 62.100 -0.228 0.000 1.142 289 T CB 0.380 69.161 68.868 -0.145 0.000 0.947 289 T HN 0.225 nan 8.240 nan 0.000 0.544 290 K N 4.485 124.810 120.400 -0.126 0.000 2.244 290 K HA 0.392 4.713 4.320 0.001 0.000 0.260 290 K C -1.593 174.987 176.600 -0.034 0.000 0.951 290 K CA -1.964 54.279 56.287 -0.073 0.000 0.826 290 K CB 1.364 33.818 32.500 -0.076 0.000 1.108 290 K HN 0.248 nan 8.250 nan 0.000 0.433 291 P HA -0.317 nan 4.420 nan 0.000 0.257 291 P C -0.966 176.326 177.300 -0.014 0.000 0.804 291 P CA 1.290 64.377 63.100 -0.021 0.000 1.101 291 P CB 0.093 31.782 31.700 -0.018 0.000 0.807 292 R N -1.238 119.261 120.500 -0.002 0.000 4.167 292 R HA 0.239 4.580 4.340 0.001 0.000 0.253 292 R C -1.078 175.260 176.300 0.064 0.000 1.057 292 R CA -0.437 55.675 56.100 0.020 0.000 1.305 292 R CB 0.843 31.095 30.300 -0.079 0.000 1.245 292 R HN 0.264 nan 8.270 nan 0.000 0.550 293 E N 2.997 123.249 120.200 0.088 0.000 2.073 293 E HA 0.083 4.434 4.350 0.001 0.000 0.269 293 E C -0.521 176.134 176.600 0.091 0.000 0.917 293 E CA -0.711 55.725 56.400 0.061 0.000 0.757 293 E CB 1.385 31.090 29.700 0.008 0.000 1.111 293 E HN 0.414 nan 8.360 nan 0.000 0.410 294 E N 4.130 124.402 120.200 0.120 0.000 2.366 294 E HA 0.009 4.360 4.350 0.001 0.000 0.266 294 E C -0.394 176.085 176.600 -0.200 0.000 1.015 294 E CA -0.263 56.129 56.400 -0.012 0.000 0.906 294 E CB 0.670 30.381 29.700 0.020 0.000 0.979 294 E HN 0.283 nan 8.360 nan 0.000 0.443 295 Q N 2.753 122.419 119.800 -0.224 0.000 2.222 295 Q HA 0.137 4.478 4.340 0.001 0.000 0.252 295 Q C -0.406 175.485 176.000 -0.182 0.000 0.926 295 Q CA -0.602 55.052 55.803 -0.249 0.000 0.899 295 Q CB 0.859 29.529 28.738 -0.113 0.000 1.250 295 Q HN 0.659 nan 8.270 nan 0.000 0.441 296 Y N 1.976 122.268 120.300 -0.013 0.000 3.127 296 Y HA -0.039 4.511 4.550 0.000 0.000 0.387 296 Y C 0.509 176.400 175.900 -0.015 0.000 1.029 296 Y CA -0.259 57.833 58.100 -0.014 0.000 1.905 296 Y CB -0.569 37.887 38.460 -0.006 0.000 2.007 296 Y HN 0.578 nan 8.280 nan 0.000 0.435 297 N N -3.203 115.547 118.700 0.083 0.000 2.261 297 N HA 0.085 4.826 4.740 0.001 0.000 0.241 297 N C 0.158 175.677 175.510 0.015 0.000 1.374 297 N CA 0.227 53.306 53.050 0.048 0.000 0.802 297 N CB 0.326 38.840 38.487 0.045 0.000 1.339 297 N HN 0.047 nan 8.380 nan 0.000 0.498 298 S N -1.831 113.867 115.700 -0.003 0.000 1.895 298 S HA -0.170 4.301 4.470 0.001 0.000 0.245 298 S C 0.315 174.910 174.600 -0.007 0.000 1.057 298 S CA 1.439 59.637 58.200 -0.004 0.000 1.369 298 S CB -1.686 61.511 63.200 -0.004 0.000 1.690 298 S HN 0.863 nan 8.310 nan 0.000 0.555 299 T N 0.006 114.511 114.554 -0.081 0.000 2.952 299 T HA 0.772 5.123 4.350 0.001 0.000 0.286 299 T C -0.246 174.294 174.700 -0.265 0.000 1.024 299 T CA -0.651 61.374 62.100 -0.125 0.000 1.029 299 T CB 1.192 70.061 68.868 0.001 0.000 1.094 299 T HN 0.211 nan 8.240 nan 0.000 0.515 300 Y N -0.161 120.130 120.300 -0.015 0.000 2.458 300 Y HA 0.634 5.187 4.550 0.004 0.000 0.322 300 Y C 0.979 176.886 175.900 0.010 0.000 1.259 300 Y CA -1.196 56.885 58.100 -0.031 0.000 1.302 300 Y CB 1.232 39.650 38.460 -0.070 0.000 1.314 300 Y HN 0.537 nan 8.280 nan 0.000 0.509 301 R N 1.174 121.796 120.500 0.203 0.000 2.507 301 R HA 0.554 4.895 4.340 0.001 0.000 0.298 301 R C -2.386 174.008 176.300 0.156 0.000 1.087 301 R CA -0.411 55.781 56.100 0.153 0.000 0.917 301 R CB 0.821 31.182 30.300 0.103 0.000 1.173 301 R HN 0.554 nan 8.270 nan 0.000 0.472 302 V N 4.905 124.938 119.914 0.199 0.000 2.370 302 V HA 0.387 4.508 4.120 0.001 0.000 0.279 302 V C -0.117 176.155 176.094 0.296 0.000 1.029 302 V CA -0.750 61.697 62.300 0.244 0.000 0.870 302 V CB 1.557 33.591 31.823 0.352 0.000 0.984 302 V HN 0.399 nan 8.190 nan 0.000 0.451 303 V N 3.951 123.937 119.914 0.120 0.000 2.409 303 V HA 0.496 4.617 4.120 0.001 0.000 0.291 303 V C 0.175 176.147 176.094 -0.204 0.000 1.020 303 V CA -0.175 62.148 62.300 0.038 0.000 0.848 303 V CB 1.792 33.629 31.823 0.024 0.000 0.990 303 V HN 0.885 nan 8.190 nan 0.000 0.430 304 S N 4.253 119.732 115.700 -0.369 0.000 2.475 304 S HA 0.730 5.201 4.470 0.001 0.000 0.298 304 S C -0.808 173.703 174.600 -0.148 0.000 1.119 304 S CA -0.465 57.454 58.200 -0.468 0.000 1.085 304 S CB 1.557 64.201 63.200 -0.928 0.000 1.028 304 S HN 0.470 nan 8.310 nan 0.000 0.489 305 V N 5.970 125.713 119.914 -0.284 0.000 2.350 305 V HA 0.454 4.575 4.120 0.001 0.000 0.285 305 V C -0.470 175.281 176.094 -0.571 0.000 1.014 305 V CA -0.738 61.368 62.300 -0.322 0.000 0.831 305 V CB 1.131 32.818 31.823 -0.227 0.000 1.000 305 V HN 0.826 nan 8.190 nan 0.000 0.433 306 L N 5.320 126.008 121.223 -0.891 0.000 2.264 306 L HA 0.562 4.903 4.340 0.001 0.000 0.289 306 L C 0.575 177.141 176.870 -0.507 0.000 1.044 306 L CA 0.844 55.121 54.840 -0.938 0.000 0.807 306 L CB 1.576 42.708 42.059 -1.545 0.000 1.192 306 L HN 0.633 nan 8.230 nan 0.000 0.425 307 T N 4.441 118.784 114.554 -0.351 0.000 2.898 307 T HA 0.546 4.896 4.350 0.001 0.000 0.301 307 T C -0.522 174.068 174.700 -0.184 0.000 1.049 307 T CA 0.193 62.149 62.100 -0.240 0.000 1.095 307 T CB 0.773 69.543 68.868 -0.163 0.000 0.976 307 T HN 0.638 nan 8.240 nan 0.000 0.539 308 V N 1.210 121.026 119.914 -0.162 0.000 3.087 308 V HA 0.590 4.711 4.120 0.001 0.000 0.306 308 V C -0.745 175.333 176.094 -0.025 0.000 1.187 308 V CA -1.305 60.964 62.300 -0.052 0.000 0.999 308 V CB 1.616 33.338 31.823 -0.168 0.000 1.049 308 V HN 0.700 nan 8.190 nan 0.000 0.431 309 L N 2.575 123.862 121.223 0.107 0.000 2.380 309 L HA 0.351 4.692 4.340 0.001 0.000 0.273 309 L C 1.704 178.674 176.870 0.165 0.000 1.138 309 L CA -0.168 54.763 54.840 0.153 0.000 0.832 309 L CB 0.761 42.923 42.059 0.173 0.000 1.124 309 L HN 0.923 nan 8.230 nan 0.000 0.454 310 H N 0.818 119.941 119.070 0.089 0.000 2.289 310 H HA -0.194 4.363 4.556 0.002 0.000 0.294 310 H C 1.755 177.175 175.328 0.154 0.000 1.095 310 H CA 1.744 57.852 56.048 0.100 0.000 1.256 310 H CB 0.124 29.923 29.762 0.063 0.000 1.359 310 H HN 0.499 nan 8.280 nan 0.000 0.487 311 Q N 0.301 120.258 119.800 0.263 0.000 2.297 311 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 311 Q C 1.428 177.530 176.000 0.171 0.000 0.962 311 Q CA 0.863 56.775 55.803 0.182 0.000 0.879 311 Q CB 0.039 28.852 28.738 0.126 0.000 0.947 311 Q HN 0.571 nan 8.270 nan 0.000 0.462 312 D N -0.358 120.168 120.400 0.210 0.000 2.117 312 D HA -0.171 4.470 4.640 0.001 0.000 0.198 312 D C 1.464 177.939 176.300 0.292 0.000 0.982 312 D CA 0.624 54.757 54.000 0.222 0.000 0.828 312 D CB -0.350 40.618 40.800 0.280 0.000 0.967 312 D HN 0.377 nan 8.370 nan 0.000 0.464 313 W N 1.417 122.829 121.300 0.186 0.000 2.379 313 W HA -0.085 4.576 4.660 0.001 0.000 0.307 313 W C 1.725 178.290 176.519 0.077 0.000 1.200 313 W CA 0.637 58.075 57.345 0.155 0.000 1.297 313 W CB -0.385 29.088 29.460 0.021 0.000 1.140 313 W HN -0.038 nan 8.180 nan 0.000 0.507 314 L N 1.197 122.503 121.223 0.139 0.000 2.131 314 L HA -0.241 4.100 4.340 0.001 0.000 0.210 314 L C 1.753 178.591 176.870 -0.053 0.000 1.092 314 L CA 1.187 56.033 54.840 0.010 0.000 0.759 314 L CB -0.895 41.218 42.059 0.091 0.000 0.903 314 L HN -0.046 nan 8.230 nan 0.000 0.435 315 N N 0.062 118.757 118.700 -0.008 0.000 2.461 315 N HA 0.013 4.754 4.740 0.001 0.000 0.188 315 N C 1.317 176.787 175.510 -0.067 0.000 1.134 315 N CA 0.978 54.017 53.050 -0.019 0.000 0.878 315 N CB 0.646 39.144 38.487 0.018 0.000 0.972 315 N HN 0.403 nan 8.380 nan 0.000 0.456 316 G N 0.843 109.556 108.800 -0.145 0.000 2.141 316 G HA2 -0.284 3.677 3.960 0.001 0.000 0.242 316 G HA3 -0.284 3.677 3.960 0.001 0.000 0.242 316 G C 0.025 174.843 174.900 -0.137 0.000 0.982 316 G CA -0.231 44.738 45.100 -0.218 0.000 0.662 316 G HN 0.271 nan 8.290 nan 0.000 0.527 317 K N 0.352 120.710 120.400 -0.070 0.000 2.518 317 K HA 0.196 4.517 4.320 0.001 0.000 0.276 317 K C 0.361 176.857 176.600 -0.173 0.000 0.974 317 K CA 0.300 56.516 56.287 -0.118 0.000 0.986 317 K CB 0.673 33.090 32.500 -0.138 0.000 0.901 317 K HN 0.434 nan 8.250 nan 0.000 0.497 318 E N 1.950 122.022 120.200 -0.214 0.000 2.200 318 E HA 0.132 4.483 4.350 0.001 0.000 0.283 318 E C -1.460 175.024 176.600 -0.193 0.000 1.015 318 E CA -0.395 55.942 56.400 -0.105 0.000 0.819 318 E CB 0.526 30.192 29.700 -0.057 0.000 1.081 318 E HN 0.261 nan 8.360 nan 0.000 0.397 319 Y N 3.186 123.585 120.300 0.165 0.000 2.328 319 Y HA 0.304 4.855 4.550 0.001 0.000 0.337 319 Y C 0.044 176.034 175.900 0.150 0.000 0.966 319 Y CA -0.751 57.487 58.100 0.231 0.000 1.136 319 Y CB 1.458 40.127 38.460 0.348 0.000 1.170 319 Y HN 0.336 nan 8.280 nan 0.000 0.470 320 K N 2.868 123.411 120.400 0.237 0.000 2.206 320 K HA 0.614 4.935 4.320 0.001 0.000 0.264 320 K C -1.385 175.108 176.600 -0.179 0.000 0.967 320 K CA -0.593 55.742 56.287 0.080 0.000 0.844 320 K CB 1.106 33.692 32.500 0.144 0.000 1.099 320 K HN 0.780 nan 8.250 nan 0.000 0.441 321 c N 5.353 123.723 118.600 -0.382 0.000 2.264 321 c HA 0.428 4.999 4.570 0.001 0.000 0.324 321 c C -0.628 173.281 174.090 -0.302 0.000 1.267 321 c CA -0.719 55.194 56.329 -0.693 0.000 1.618 321 c CB -0.404 41.657 42.510 -0.749 0.000 2.278 321 c HN 0.914 nan 8.230 nan 0.000 0.499 322 K N 5.471 125.749 120.400 -0.203 0.000 2.253 322 K HA 0.607 4.928 4.320 0.001 0.000 0.277 322 K C -1.067 175.431 176.600 -0.171 0.000 1.053 322 K CA -0.335 55.895 56.287 -0.095 0.000 0.892 322 K CB 1.034 33.581 32.500 0.078 0.000 1.102 322 K HN 0.636 nan 8.250 nan 0.000 0.469 323 V N 3.051 122.833 119.914 -0.220 0.000 2.483 323 V HA 0.316 4.437 4.120 0.001 0.000 0.295 323 V C -0.426 175.520 176.094 -0.246 0.000 1.035 323 V CA -0.527 61.562 62.300 -0.352 0.000 0.896 323 V CB 1.872 33.441 31.823 -0.423 0.000 0.986 323 V HN 0.808 nan 8.190 nan 0.000 0.447 324 S N 4.092 119.641 115.700 -0.251 0.000 2.536 324 S HA 0.757 5.228 4.470 0.001 0.000 0.298 324 S C -0.746 173.765 174.600 -0.147 0.000 1.083 324 S CA -0.683 57.426 58.200 -0.152 0.000 0.995 324 S CB 1.612 64.757 63.200 -0.091 0.000 1.058 324 S HN 0.830 nan 8.310 nan 0.000 0.488 325 N N 0.467 119.109 118.700 -0.097 0.000 3.217 325 N HA 0.135 4.876 4.740 0.001 0.000 0.236 325 N C -0.386 175.096 175.510 -0.045 0.000 1.136 325 N CA -0.473 52.534 53.050 -0.071 0.000 0.997 325 N CB 0.860 39.299 38.487 -0.079 0.000 1.658 325 N HN 0.409 nan 8.380 nan 0.000 0.527 326 K N 0.921 121.304 120.400 -0.028 0.000 2.283 326 K HA 0.083 4.404 4.320 0.001 0.000 0.202 326 K C 1.249 177.842 176.600 -0.013 0.000 1.048 326 K CA 1.209 57.486 56.287 -0.017 0.000 0.948 326 K CB 0.037 32.533 32.500 -0.007 0.000 0.742 326 K HN 0.548 nan 8.250 nan 0.000 0.458 327 A N 0.875 123.688 122.820 -0.012 0.000 2.239 327 A HA 0.061 4.382 4.320 0.001 0.000 0.209 327 A C 0.612 178.185 177.584 -0.018 0.000 1.171 327 A CA 0.503 52.536 52.037 -0.006 0.000 0.768 327 A CB -0.173 18.830 19.000 0.005 0.000 0.790 327 A HN 0.095 nan 8.150 nan 0.000 0.478 328 L N -0.616 120.589 121.223 -0.029 0.000 2.342 328 L HA 0.358 4.699 4.340 0.001 0.000 0.271 328 L C -1.254 175.598 176.870 -0.030 0.000 1.008 328 L CA -1.978 52.841 54.840 -0.036 0.000 0.818 328 L CB 1.862 43.889 42.059 -0.053 0.000 1.296 328 L HN -0.000 nan 8.230 nan 0.000 0.427 329 P HA 0.032 nan 4.420 nan 0.000 0.217 329 P C 0.009 177.292 177.300 -0.028 0.000 1.154 329 P CA 0.598 63.683 63.100 -0.024 0.000 0.841 329 P CB 0.494 32.181 31.700 -0.021 0.000 0.790 330 A N 0.236 123.035 122.820 -0.035 0.000 2.354 330 A HA 0.690 5.011 4.320 0.001 0.000 0.321 330 A C -2.725 174.828 177.584 -0.051 0.000 1.125 330 A CA -1.932 50.081 52.037 -0.039 0.000 0.799 330 A CB 0.201 19.178 19.000 -0.039 0.000 1.293 330 A HN -0.072 nan 8.150 nan 0.000 0.452 331 P HA 0.349 nan 4.420 nan 0.000 0.271 331 P C -0.771 176.481 177.300 -0.080 0.000 1.216 331 P CA 0.161 63.220 63.100 -0.070 0.000 0.771 331 P CB 0.316 31.983 31.700 -0.055 0.000 0.864 332 I N 2.449 122.956 120.570 -0.105 0.000 2.474 332 I HA 0.187 4.358 4.170 0.001 0.000 0.287 332 I C 0.945 176.990 176.117 -0.119 0.000 1.048 332 I CA -0.051 61.181 61.300 -0.114 0.000 1.383 332 I CB 0.532 38.448 38.000 -0.141 0.000 1.412 332 I HN 0.267 nan 8.210 nan 0.000 0.531 333 E N 5.840 125.977 120.200 -0.105 0.000 2.244 333 E HA 0.573 4.924 4.350 0.001 0.000 0.266 333 E C -1.064 175.473 176.600 -0.105 0.000 0.914 333 E CA -1.134 55.206 56.400 -0.100 0.000 0.794 333 E CB 2.174 31.828 29.700 -0.075 0.000 1.210 333 E HN 0.289 nan 8.360 nan 0.000 0.414 334 K N 1.300 121.635 120.400 -0.108 0.000 2.498 334 K HA 0.464 4.785 4.320 0.001 0.000 0.254 334 K C -1.190 175.379 176.600 -0.053 0.000 0.933 334 K CA -0.634 55.602 56.287 -0.086 0.000 0.806 334 K CB 2.307 34.745 32.500 -0.105 0.000 1.301 334 K HN 0.522 nan 8.250 nan 0.000 0.432 335 T N 1.847 116.395 114.554 -0.010 0.000 2.863 335 T HA 0.660 5.011 4.350 0.001 0.000 0.285 335 T C -0.214 174.535 174.700 0.080 0.000 1.009 335 T CA -0.695 61.429 62.100 0.041 0.000 0.989 335 T CB 1.618 70.501 68.868 0.025 0.000 1.004 335 T HN 0.478 nan 8.240 nan 0.000 0.455 336 I N 1.899 122.568 120.570 0.166 0.000 2.913 336 I HA 0.691 4.861 4.170 0.001 0.000 0.302 336 I C -1.190 175.097 176.117 0.284 0.000 1.246 336 I CA -0.401 61.029 61.300 0.216 0.000 1.010 336 I CB 2.170 40.331 38.000 0.267 0.000 1.259 336 I HN 0.917 nan 8.210 nan 0.000 0.434 337 S N 5.260 121.066 115.700 0.177 0.000 2.578 337 S HA 0.344 4.815 4.470 0.001 0.000 0.272 337 S C -1.145 173.228 174.600 -0.379 0.000 1.145 337 S CA -0.954 57.197 58.200 -0.082 0.000 0.835 337 S CB 1.709 64.865 63.200 -0.073 0.000 1.104 337 S HN 0.723 nan 8.310 nan 0.000 0.458 338 K N 1.319 121.084 120.400 -1.057 0.000 2.527 338 K HA 0.369 4.689 4.320 0.001 0.000 0.278 338 K C 0.683 177.107 176.600 -0.293 0.000 0.981 338 K CA 0.402 56.216 56.287 -0.788 0.000 1.009 338 K CB 0.081 31.967 32.500 -1.023 0.000 0.895 338 K HN 0.962 nan 8.250 nan 0.000 0.493 339 A N 4.440 127.170 122.820 -0.149 0.000 2.587 339 A HA -0.021 4.300 4.320 0.001 0.000 0.235 339 A C -0.373 177.220 177.584 0.016 0.000 1.044 339 A CA 0.503 52.516 52.037 -0.041 0.000 0.754 339 A CB 0.074 19.027 19.000 -0.078 0.000 0.968 339 A HN 0.737 nan 8.150 nan 0.000 0.509 340 K N 0.895 121.359 120.400 0.106 0.000 2.144 340 K HA 0.601 4.922 4.320 0.001 0.000 0.270 340 K C 0.301 177.048 176.600 0.244 0.000 1.005 340 K CA 0.580 56.934 56.287 0.113 0.000 0.932 340 K CB 1.366 33.902 32.500 0.060 0.000 1.021 340 K HN 1.419 nan 8.250 nan 0.000 0.462 341 G N 1.244 110.153 108.800 0.182 0.000 2.453 341 G HA2 -0.105 3.856 3.960 0.001 0.000 0.665 341 G HA3 -0.105 3.856 3.960 0.001 0.000 0.665 341 G C -1.376 173.623 174.900 0.165 0.000 1.411 341 G CA -1.163 44.016 45.100 0.132 0.000 0.889 341 G HN 0.466 nan 8.290 nan 0.000 0.651 342 Q N 1.057 120.895 119.800 0.063 0.000 2.751 342 Q HA 0.254 4.595 4.340 0.001 0.000 0.338 342 Q C -1.888 174.229 176.000 0.195 0.000 1.085 342 Q CA 0.201 56.057 55.803 0.088 0.000 1.123 342 Q CB 0.170 28.926 28.738 0.031 0.000 0.975 342 Q HN 0.427 nan 8.270 nan 0.000 0.399 343 P HA 0.128 nan 4.420 nan 0.000 0.269 343 P C -1.040 176.430 177.300 0.283 0.000 1.209 343 P CA 0.084 63.382 63.100 0.330 0.000 0.776 343 P CB 0.754 32.591 31.700 0.229 0.000 0.876 344 R N 1.739 122.451 120.500 0.353 0.000 2.621 344 R HA 0.305 4.646 4.340 0.001 0.000 0.292 344 R C -0.209 176.214 176.300 0.206 0.000 0.969 344 R CA -0.874 55.368 56.100 0.237 0.000 0.887 344 R CB 1.373 31.796 30.300 0.205 0.000 1.180 344 R HN 0.537 nan 8.270 nan 0.000 0.450 345 E N 4.840 125.129 120.200 0.148 0.000 2.366 345 E HA 0.105 4.456 4.350 0.001 0.000 0.266 345 E C -1.852 174.774 176.600 0.042 0.000 1.015 345 E CA -1.491 54.972 56.400 0.105 0.000 0.906 345 E CB 0.718 30.474 29.700 0.092 0.000 0.979 345 E HN 0.167 nan 8.360 nan 0.000 0.443 346 P HA 0.022 nan 4.420 nan 0.000 0.275 346 P C -1.335 175.924 177.300 -0.068 0.000 1.228 346 P CA -0.029 63.060 63.100 -0.017 0.000 0.786 346 P CB 0.755 32.350 31.700 -0.176 0.000 0.927 347 Q N 0.572 120.316 119.800 -0.093 0.000 2.322 347 Q HA 0.518 4.859 4.340 0.001 0.000 0.265 347 Q C -0.864 174.821 176.000 -0.525 0.000 0.985 347 Q CA -0.840 54.778 55.803 -0.308 0.000 0.849 347 Q CB 1.974 30.564 28.738 -0.246 0.000 1.274 347 Q HN 0.165 nan 8.270 nan 0.000 0.449 348 V N 3.796 123.322 119.914 -0.647 0.000 2.378 348 V HA 0.451 4.572 4.120 0.001 0.000 0.288 348 V C -1.282 174.452 176.094 -0.599 0.000 1.016 348 V CA -0.719 61.286 62.300 -0.491 0.000 0.840 348 V CB 0.274 31.904 31.823 -0.321 0.000 0.994 348 V HN 0.630 nan 8.190 nan 0.000 0.431 349 Y N 1.906 122.192 120.300 -0.023 0.000 2.442 349 Y HA 0.658 5.208 4.550 0.001 0.000 0.344 349 Y C 0.538 176.461 175.900 0.039 0.000 0.976 349 Y CA -1.008 57.099 58.100 0.011 0.000 1.040 349 Y CB 2.174 40.648 38.460 0.023 0.000 1.228 349 Y HN 0.647 nan 8.280 nan 0.000 0.451 350 T N 1.308 115.991 114.554 0.215 0.000 2.895 350 T HA 0.868 5.219 4.350 0.001 0.000 0.283 350 T C -0.919 173.911 174.700 0.216 0.000 1.014 350 T CA -0.817 61.406 62.100 0.206 0.000 1.037 350 T CB 1.054 70.036 68.868 0.189 0.000 1.006 350 T HN 0.537 nan 8.240 nan 0.000 0.468 351 L N 3.459 124.805 121.223 0.205 0.000 2.406 351 L HA 0.514 4.855 4.340 0.001 0.000 0.272 351 L C -2.325 174.593 176.870 0.080 0.000 0.980 351 L CA -2.382 52.548 54.840 0.150 0.000 0.831 351 L CB 2.486 44.636 42.059 0.151 0.000 1.253 351 L HN 0.502 nan 8.230 nan 0.000 0.406 352 P HA 0.284 nan 4.420 nan 0.000 0.275 352 P C -2.674 174.508 177.300 -0.196 0.000 1.266 352 P CA -1.449 61.610 63.100 -0.069 0.000 0.793 352 P CB -0.348 31.488 31.700 0.226 0.000 1.074 353 P HA 0.065 nan 4.420 nan 0.000 0.271 353 P C 0.203 177.427 177.300 -0.127 0.000 1.218 353 P CA 0.055 62.965 63.100 -0.318 0.000 0.780 353 P CB 0.156 31.567 31.700 -0.481 0.000 0.901 354 S N 1.745 117.389 115.700 -0.094 0.000 2.558 354 S HA -0.012 4.459 4.470 0.001 0.000 0.288 354 S C 1.538 176.124 174.600 -0.024 0.000 1.318 354 S CA -0.262 57.913 58.200 -0.043 0.000 1.056 354 S CB 0.254 63.426 63.200 -0.047 0.000 0.853 354 S HN 0.412 nan 8.310 nan 0.000 0.505 355 R N 3.429 123.932 120.500 0.004 0.000 2.091 355 R HA -0.101 4.240 4.340 0.001 0.000 0.238 355 R C 1.340 177.643 176.300 0.004 0.000 1.136 355 R CA 2.553 58.663 56.100 0.018 0.000 0.959 355 R CB -1.082 29.234 30.300 0.026 0.000 0.856 355 R HN 0.777 nan 8.270 nan 0.000 0.437 356 D N 0.459 120.855 120.400 -0.006 0.000 2.154 356 D HA -0.237 4.404 4.640 0.001 0.000 0.190 356 D C 1.615 177.904 176.300 -0.019 0.000 1.003 356 D CA 1.956 55.949 54.000 -0.012 0.000 0.849 356 D CB -0.351 40.437 40.800 -0.019 0.000 0.942 356 D HN 0.567 nan 8.370 nan 0.000 0.446 357 E N -0.211 119.969 120.200 -0.034 0.000 2.274 357 E HA -0.052 4.299 4.350 0.001 0.000 0.194 357 E C 1.931 178.508 176.600 -0.039 0.000 0.996 357 E CA 0.009 56.380 56.400 -0.049 0.000 0.840 357 E CB -0.051 29.599 29.700 -0.084 0.000 0.772 357 E HN 0.257 nan 8.360 nan 0.000 0.491 358 L N 0.685 121.897 121.223 -0.018 0.000 2.642 358 L HA -0.084 4.257 4.340 0.001 0.000 0.236 358 L C 1.599 178.479 176.870 0.017 0.000 1.169 358 L CA 0.743 55.591 54.840 0.013 0.000 0.851 358 L CB -0.138 41.954 42.059 0.055 0.000 0.968 358 L HN 0.132 nan 8.230 nan 0.000 0.453 359 T N -1.531 113.025 114.554 0.004 0.000 3.148 359 T HA 0.045 4.396 4.350 0.001 0.000 0.253 359 T C 0.724 175.423 174.700 -0.002 0.000 1.134 359 T CA 0.439 62.541 62.100 0.004 0.000 1.051 359 T CB -0.054 68.813 68.868 -0.000 0.000 0.959 359 T HN 0.145 nan 8.240 nan 0.000 0.525 360 K N 2.082 122.476 120.400 -0.009 0.000 2.258 360 K HA 0.344 4.665 4.320 0.001 0.000 0.236 360 K C 0.545 177.140 176.600 -0.009 0.000 1.008 360 K CA -0.667 55.611 56.287 -0.014 0.000 0.869 360 K CB 0.820 33.302 32.500 -0.029 0.000 1.171 360 K HN 0.062 nan 8.250 nan 0.000 0.447 361 N N -0.312 118.383 118.700 -0.010 0.000 2.461 361 N HA -0.080 4.660 4.740 0.001 0.000 0.188 361 N C -0.273 175.230 175.510 -0.013 0.000 1.134 361 N CA 0.475 53.523 53.050 -0.003 0.000 0.878 361 N CB 0.447 38.933 38.487 -0.001 0.000 0.972 361 N HN 0.306 nan 8.380 nan 0.000 0.456 362 Q N 0.078 119.858 119.800 -0.033 0.000 2.421 362 Q HA 0.527 4.868 4.340 0.001 0.000 0.280 362 Q C -1.112 174.832 176.000 -0.093 0.000 1.085 362 Q CA -1.063 54.704 55.803 -0.060 0.000 0.807 362 Q CB 3.120 31.819 28.738 -0.066 0.000 1.405 362 Q HN 0.098 nan 8.270 nan 0.000 0.419 363 V N -1.987 117.837 119.914 -0.149 0.000 3.040 363 V HA 0.721 4.842 4.120 0.001 0.000 0.312 363 V C -0.434 175.484 176.094 -0.294 0.000 1.115 363 V CA -0.865 61.298 62.300 -0.227 0.000 0.998 363 V CB 2.111 33.747 31.823 -0.312 0.000 1.042 363 V HN 0.668 nan 8.190 nan 0.000 0.433 364 S N 3.084 118.601 115.700 -0.306 0.000 2.438 364 S HA 0.675 5.146 4.470 0.001 0.000 0.316 364 S C -0.380 173.988 174.600 -0.387 0.000 1.084 364 S CA -0.491 57.529 58.200 -0.301 0.000 1.107 364 S CB 0.549 63.632 63.200 -0.196 0.000 0.981 364 S HN 0.620 nan 8.310 nan 0.000 0.466 365 L N 3.330 124.270 121.223 -0.471 0.000 2.292 365 L HA 0.468 4.808 4.340 0.001 0.000 0.284 365 L C 0.260 177.026 176.870 -0.173 0.000 1.065 365 L CA -0.344 54.244 54.840 -0.420 0.000 0.806 365 L CB 0.973 42.696 42.059 -0.560 0.000 1.175 365 L HN 0.456 nan 8.230 nan 0.000 0.431 366 T N 1.703 116.302 114.554 0.075 0.000 2.829 366 T HA 0.309 4.660 4.350 0.001 0.000 0.280 366 T C -0.822 174.129 174.700 0.417 0.000 0.999 366 T CA -0.351 61.901 62.100 0.253 0.000 0.983 366 T CB 1.644 70.625 68.868 0.189 0.000 0.968 366 T HN 0.639 nan 8.240 nan 0.000 0.446 367 c N 5.125 124.013 118.600 0.480 0.000 2.369 367 c HA 0.799 5.370 4.570 0.001 0.000 0.322 367 c C -0.715 173.487 174.090 0.187 0.000 1.258 367 c CA -0.894 55.592 56.329 0.261 0.000 1.487 367 c CB -0.587 41.944 42.510 0.035 0.000 2.165 367 c HN 0.864 nan 8.230 nan 0.000 0.483 368 L N 7.380 128.661 121.223 0.096 0.000 2.296 368 L HA 0.796 5.137 4.340 0.001 0.000 0.286 368 L C -0.840 175.997 176.870 -0.056 0.000 1.023 368 L CA 0.093 54.877 54.840 -0.093 0.000 0.812 368 L CB 1.633 43.639 42.059 -0.089 0.000 1.223 368 L HN 0.526 nan 8.230 nan 0.000 0.421 369 V N 5.746 125.642 119.914 -0.030 0.000 2.376 369 V HA 0.571 4.692 4.120 0.001 0.000 0.287 369 V C -0.325 175.941 176.094 0.288 0.000 1.015 369 V CA -0.637 61.696 62.300 0.056 0.000 0.834 369 V CB 1.131 32.941 31.823 -0.022 0.000 1.001 369 V HN 0.880 nan 8.190 nan 0.000 0.428 370 K N 2.305 122.845 120.400 0.234 0.000 2.433 370 K HA 0.895 5.216 4.320 0.001 0.000 0.252 370 K C 0.626 177.334 176.600 0.181 0.000 1.015 370 K CA -0.316 56.107 56.287 0.227 0.000 0.860 370 K CB 2.121 34.688 32.500 0.112 0.000 1.359 370 K HN 0.924 nan 8.250 nan 0.000 0.452 371 G N 0.147 108.991 108.800 0.073 0.000 2.179 371 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 371 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 371 G C -0.266 174.689 174.900 0.093 0.000 0.977 371 G CA 0.541 45.678 45.100 0.061 0.000 0.641 371 G HN 0.692 nan 8.290 nan 0.000 0.533 372 F N -0.824 119.166 119.950 0.067 0.000 2.399 372 F HA 0.870 5.397 4.527 0.001 0.000 0.328 372 F C -0.268 175.665 175.800 0.222 0.000 1.084 372 F CA -2.402 55.578 58.000 -0.034 0.000 1.053 372 F CB 1.119 39.891 39.000 -0.380 0.000 1.209 372 F HN 0.192 nan 8.300 nan 0.000 0.502 373 Y N 2.275 122.772 120.300 0.328 0.000 2.474 373 Y HA 0.429 4.980 4.550 0.001 0.000 0.326 373 Y C -2.906 173.275 175.900 0.468 0.000 1.160 373 Y CA -2.269 56.064 58.100 0.389 0.000 1.056 373 Y CB 2.085 40.704 38.460 0.265 0.000 1.330 373 Y HN 0.463 nan 8.280 nan 0.000 0.447 374 P HA 0.074 nan 4.420 nan 0.000 0.288 374 P C 0.357 177.508 177.300 -0.247 0.000 1.291 374 P CA 0.512 63.183 63.100 -0.716 0.000 0.766 374 P CB 0.598 32.024 31.700 -0.456 0.000 1.242 375 S N -2.653 112.705 115.700 -0.571 0.000 2.561 375 S HA -0.012 4.458 4.470 0.001 0.000 0.225 375 S C 0.312 174.837 174.600 -0.125 0.000 0.977 375 S CA 0.198 58.032 58.200 -0.608 0.000 0.926 375 S CB -0.923 61.572 63.200 -1.174 0.000 0.769 375 S HN 0.257 nan 8.310 nan 0.000 0.533 376 D N 1.844 122.197 120.400 -0.079 0.000 2.346 376 D HA 0.435 5.076 4.640 0.001 0.000 0.260 376 D C -0.411 175.869 176.300 -0.032 0.000 1.252 376 D CA 0.364 54.338 54.000 -0.044 0.000 0.895 376 D CB 0.850 41.641 40.800 -0.015 0.000 1.097 376 D HN 0.420 nan 8.370 nan 0.000 0.489 377 I N 0.449 120.969 120.570 -0.083 0.000 3.004 377 I HA 0.546 4.717 4.170 0.001 0.000 0.305 377 I C -1.709 174.340 176.117 -0.112 0.000 1.312 377 I CA -0.707 60.505 61.300 -0.147 0.000 0.992 377 I CB 1.942 39.684 38.000 -0.429 0.000 1.282 377 I HN 0.356 nan 8.210 nan 0.000 0.449 378 A N 5.141 127.900 122.820 -0.102 0.000 2.414 378 A HA 0.872 5.193 4.320 0.001 0.000 0.306 378 A C -1.767 175.759 177.584 -0.098 0.000 1.054 378 A CA -0.480 51.525 52.037 -0.053 0.000 0.724 378 A CB 1.829 20.836 19.000 0.012 0.000 1.267 378 A HN 0.408 nan 8.150 nan 0.000 0.418 379 V N 1.229 121.092 119.914 -0.084 0.000 2.876 379 V HA 0.727 4.848 4.120 0.001 0.000 0.312 379 V C -0.309 175.680 176.094 -0.176 0.000 1.085 379 V CA -0.503 61.693 62.300 -0.173 0.000 0.945 379 V CB 1.841 33.561 31.823 -0.172 0.000 1.017 379 V HN 1.056 nan 8.190 nan 0.000 0.428 380 E N 1.166 121.170 120.200 -0.328 0.000 2.445 380 E HA 0.561 4.912 4.350 0.001 0.000 0.279 380 E C -2.052 174.298 176.600 -0.417 0.000 1.018 380 E CA -0.657 55.558 56.400 -0.309 0.000 0.816 380 E CB 2.692 32.367 29.700 -0.041 0.000 1.356 380 E HN 0.582 nan 8.360 nan 0.000 0.462 381 W N 0.882 121.982 121.300 -0.333 0.000 2.962 381 W HA 0.430 5.091 4.660 0.001 0.000 0.341 381 W C -0.674 175.871 176.519 0.043 0.000 1.155 381 W CA -0.230 57.030 57.345 -0.141 0.000 1.165 381 W CB 1.844 31.196 29.460 -0.180 0.000 1.435 381 W HN 0.490 nan 8.180 nan 0.000 0.546 382 E N 0.095 120.526 120.200 0.385 0.000 2.416 382 E HA 0.687 5.038 4.350 0.001 0.000 0.280 382 E C -1.695 175.046 176.600 0.236 0.000 1.055 382 E CA -1.087 55.477 56.400 0.272 0.000 0.825 382 E CB 1.994 31.788 29.700 0.157 0.000 1.312 382 E HN 0.108 nan 8.360 nan 0.000 0.452 383 S N 0.817 116.572 115.700 0.093 0.000 2.541 383 S HA 0.344 4.815 4.470 0.001 0.000 0.280 383 S C -0.278 174.277 174.600 -0.075 0.000 1.112 383 S CA -0.376 57.754 58.200 -0.117 0.000 0.925 383 S CB 0.938 63.850 63.200 -0.478 0.000 1.067 383 S HN 0.782 nan 8.310 nan 0.000 0.479 384 N N 2.053 120.698 118.700 -0.091 0.000 2.707 384 N HA -0.247 4.494 4.740 0.001 0.000 0.253 384 N C 0.880 176.379 175.510 -0.019 0.000 0.998 384 N CA 1.211 54.229 53.050 -0.054 0.000 0.751 384 N CB -1.149 37.299 38.487 -0.064 0.000 0.920 384 N HN 1.444 nan 8.380 nan 0.000 0.539 385 G N -0.717 108.082 108.800 -0.001 0.000 2.284 385 G HA2 -0.370 3.591 3.960 0.001 0.000 0.261 385 G HA3 -0.370 3.591 3.960 0.001 0.000 0.261 385 G C -0.014 174.902 174.900 0.026 0.000 0.997 385 G CA 0.908 46.015 45.100 0.011 0.000 0.621 385 G HN 0.644 nan 8.290 nan 0.000 0.534 386 Q N 1.536 121.356 119.800 0.033 0.000 2.257 386 Q HA 0.593 4.934 4.340 0.001 0.000 0.255 386 Q C -2.416 173.641 176.000 0.095 0.000 0.920 386 Q CA -2.180 53.654 55.803 0.052 0.000 0.927 386 Q CB 1.404 30.168 28.738 0.043 0.000 1.229 386 Q HN 0.202 nan 8.270 nan 0.000 0.433 387 P HA -0.066 nan 4.420 nan 0.000 0.262 387 P C -0.925 176.494 177.300 0.197 0.000 1.182 387 P CA 0.386 63.584 63.100 0.163 0.000 0.761 387 P CB 0.520 32.304 31.700 0.140 0.000 0.795 388 E N 3.153 123.526 120.200 0.288 0.000 2.200 388 E HA 0.096 4.447 4.350 0.001 0.000 0.283 388 E C 0.759 177.549 176.600 0.316 0.000 1.015 388 E CA -0.322 56.261 56.400 0.305 0.000 0.819 388 E CB 0.786 30.713 29.700 0.378 0.000 1.081 388 E HN 0.304 nan 8.360 nan 0.000 0.397 389 N N 2.114 120.917 118.700 0.172 0.000 2.058 389 N HA -0.161 4.580 4.740 0.001 0.000 0.191 389 N C 0.633 176.114 175.510 -0.048 0.000 1.037 389 N CA 1.047 54.133 53.050 0.060 0.000 0.848 389 N CB -0.022 38.481 38.487 0.027 0.000 1.021 389 N HN 0.440 nan 8.380 nan 0.000 0.422 390 N N 0.034 118.729 118.700 -0.008 0.000 3.091 390 N HA 0.086 4.827 4.740 0.001 0.000 0.255 390 N C -1.485 173.979 175.510 -0.076 0.000 1.204 390 N CA -0.282 52.714 53.050 -0.091 0.000 0.990 390 N CB 0.055 38.503 38.487 -0.066 0.000 1.260 390 N HN 0.207 nan 8.380 nan 0.000 0.502 391 Y N -0.022 120.222 120.300 -0.094 0.000 2.588 391 Y HA 0.630 5.181 4.550 0.002 0.000 0.343 391 Y C -1.514 174.379 175.900 -0.012 0.000 1.065 391 Y CA -1.138 56.890 58.100 -0.119 0.000 1.038 391 Y CB 1.193 39.551 38.460 -0.170 0.000 1.297 391 Y HN -0.143 nan 8.280 nan 0.000 0.467 392 K N 1.517 122.054 120.400 0.227 0.000 2.469 392 K HA 0.615 4.936 4.320 0.001 0.000 0.254 392 K C -1.507 175.268 176.600 0.293 0.000 0.939 392 K CA -0.864 55.537 56.287 0.190 0.000 0.812 392 K CB 2.398 34.940 32.500 0.070 0.000 1.301 392 K HN 0.919 nan 8.250 nan 0.000 0.433 393 T N 1.043 115.757 114.554 0.266 0.000 2.861 393 T HA 0.295 4.646 4.350 0.001 0.000 0.287 393 T C -0.080 174.717 174.700 0.162 0.000 1.003 393 T CA -0.681 61.562 62.100 0.239 0.000 0.977 393 T CB 1.512 70.525 68.868 0.242 0.000 0.996 393 T HN 0.678 nan 8.240 nan 0.000 0.448 394 T N 1.845 116.496 114.554 0.162 0.000 2.860 394 T HA 0.429 4.780 4.350 0.001 0.000 0.299 394 T C -2.432 172.320 174.700 0.086 0.000 1.045 394 T CA -1.383 60.788 62.100 0.118 0.000 1.071 394 T CB -0.067 68.882 68.868 0.135 0.000 0.985 394 T HN 0.218 nan 8.240 nan 0.000 0.537 395 P HA 0.320 nan 4.420 nan 0.000 0.272 395 P C -2.658 174.661 177.300 0.032 0.000 1.240 395 P CA -1.671 61.456 63.100 0.044 0.000 0.791 395 P CB -0.988 30.733 31.700 0.036 0.000 0.978 396 P HA 0.091 nan 4.420 nan 0.000 0.271 396 P C -0.832 176.511 177.300 0.072 0.000 1.216 396 P CA 0.279 63.439 63.100 0.101 0.000 0.771 396 P CB 0.310 32.061 31.700 0.084 0.000 0.864 397 V N 4.726 124.556 119.914 -0.141 0.000 2.459 397 V HA 0.203 4.324 4.120 0.001 0.000 0.295 397 V C 0.205 176.217 176.094 -0.136 0.000 1.029 397 V CA -0.945 61.223 62.300 -0.221 0.000 0.874 397 V CB 1.617 33.053 31.823 -0.646 0.000 0.985 397 V HN 0.395 nan 8.190 nan 0.000 0.438 398 L N 4.569 125.718 121.223 -0.124 0.000 2.477 398 L HA 0.282 4.623 4.340 0.001 0.000 0.272 398 L C 0.183 176.949 176.870 -0.174 0.000 1.157 398 L CA 0.901 55.446 54.840 -0.492 0.000 0.889 398 L CB 0.209 42.051 42.059 -0.362 0.000 1.158 398 L HN 0.689 nan 8.230 nan 0.000 0.473 399 D N 1.529 121.825 120.400 -0.174 0.000 2.388 399 D HA 0.162 4.802 4.640 0.001 0.000 0.254 399 D C 1.108 177.365 176.300 -0.073 0.000 1.111 399 D CA 0.450 54.459 54.000 0.015 0.000 0.993 399 D CB 1.921 42.750 40.800 0.048 0.000 1.118 399 D HN 0.685 nan 8.370 nan 0.000 0.502 400 S N 0.658 116.332 115.700 -0.044 0.000 2.420 400 S HA -0.247 4.224 4.470 0.001 0.000 0.237 400 S C 0.999 175.558 174.600 -0.068 0.000 1.023 400 S CA 1.501 59.670 58.200 -0.051 0.000 0.991 400 S CB -0.188 62.987 63.200 -0.041 0.000 0.792 400 S HN 0.627 nan 8.310 nan 0.000 0.488 401 D N 0.275 120.628 120.400 -0.079 0.000 2.336 401 D HA 0.254 4.894 4.640 0.001 0.000 0.228 401 D C 1.355 177.589 176.300 -0.110 0.000 1.120 401 D CA 0.474 54.426 54.000 -0.080 0.000 0.839 401 D CB -0.515 40.247 40.800 -0.063 0.000 0.932 401 D HN 0.572 nan 8.370 nan 0.000 0.509 402 G N 0.392 109.101 108.800 -0.152 0.000 2.212 402 G HA2 -0.332 3.629 3.960 0.001 0.000 0.266 402 G HA3 -0.332 3.629 3.960 0.001 0.000 0.266 402 G C 0.530 175.293 174.900 -0.229 0.000 0.978 402 G CA 0.750 45.732 45.100 -0.196 0.000 0.632 402 G HN 0.842 nan 8.290 nan 0.000 0.537 403 S N -0.633 114.957 115.700 -0.184 0.000 2.686 403 S HA 0.826 5.297 4.470 0.001 0.000 0.270 403 S C -0.083 174.299 174.600 -0.362 0.000 1.194 403 S CA -0.505 57.636 58.200 -0.098 0.000 0.990 403 S CB 1.379 64.558 63.200 -0.034 0.000 1.029 403 S HN 0.489 nan 8.310 nan 0.000 0.560 404 F N 0.206 119.930 119.950 -0.376 0.000 2.579 404 F HA 0.756 5.284 4.527 0.001 0.000 0.324 404 F C -0.254 175.024 175.800 -0.870 0.000 1.058 404 F CA -0.989 56.588 58.000 -0.705 0.000 0.944 404 F CB 2.027 40.400 39.000 -1.046 0.000 1.245 404 F HN 0.769 nan 8.300 nan 0.000 0.477 405 F N 1.558 121.291 119.950 -0.361 0.000 2.645 405 F HA 0.879 5.407 4.527 0.002 0.000 0.310 405 F C -2.170 173.732 175.800 0.170 0.000 1.102 405 F CA -1.404 56.547 58.000 -0.082 0.000 0.952 405 F CB 1.421 40.377 39.000 -0.073 0.000 1.326 405 F HN 0.369 nan 8.300 nan 0.000 0.456 406 L N 0.280 121.653 121.223 0.249 0.000 2.491 406 L HA 0.739 5.080 4.340 0.001 0.000 0.254 406 L C -2.243 174.702 176.870 0.126 0.000 1.048 406 L CA -1.693 53.221 54.840 0.123 0.000 0.855 406 L CB 1.473 43.636 42.059 0.173 0.000 1.466 406 L HN 0.751 nan 8.230 nan 0.000 0.409 407 Y N -0.598 119.836 120.300 0.224 0.000 2.425 407 Y HA 0.751 5.302 4.550 0.001 0.000 0.344 407 Y C 0.056 176.068 175.900 0.188 0.000 0.969 407 Y CA -0.390 57.841 58.100 0.219 0.000 1.052 407 Y CB 2.532 41.121 38.460 0.216 0.000 1.215 407 Y HN 0.799 nan 8.280 nan 0.000 0.451 408 S N 3.158 119.082 115.700 0.375 0.000 2.482 408 S HA 0.505 4.976 4.470 0.001 0.000 0.303 408 S C -1.159 173.699 174.600 0.429 0.000 1.091 408 S CA -0.819 57.616 58.200 0.392 0.000 1.057 408 S CB 0.687 64.133 63.200 0.410 0.000 1.031 408 S HN 0.627 nan 8.310 nan 0.000 0.485 409 K N 4.187 124.745 120.400 0.264 0.000 2.307 409 K HA 0.543 4.864 4.320 0.001 0.000 0.263 409 K C -1.454 175.040 176.600 -0.177 0.000 0.973 409 K CA -0.763 55.552 56.287 0.046 0.000 0.846 409 K CB 0.993 33.506 32.500 0.021 0.000 1.100 409 K HN 0.522 nan 8.250 nan 0.000 0.438 410 L N 3.815 124.674 121.223 -0.607 0.000 2.282 410 L HA 0.415 4.756 4.340 0.001 0.000 0.288 410 L C -0.922 175.631 176.870 -0.529 0.000 1.033 410 L CA 0.237 54.601 54.840 -0.793 0.000 0.807 410 L CB 1.808 42.889 42.059 -1.629 0.000 1.209 410 L HN 0.599 nan 8.230 nan 0.000 0.423 411 T N 5.348 119.704 114.554 -0.330 0.000 2.767 411 T HA 0.640 4.991 4.350 0.001 0.000 0.288 411 T C -0.487 174.070 174.700 -0.238 0.000 0.963 411 T CA -0.257 61.688 62.100 -0.259 0.000 1.019 411 T CB 1.001 69.772 68.868 -0.163 0.000 0.923 411 T HN 0.585 nan 8.240 nan 0.000 0.468 412 V N 0.352 120.115 119.914 -0.250 0.000 3.078 412 V HA 0.614 4.735 4.120 0.001 0.000 0.311 412 V C -0.655 175.389 176.094 -0.083 0.000 1.138 412 V CA -1.310 60.888 62.300 -0.170 0.000 1.007 412 V CB 2.052 33.697 31.823 -0.297 0.000 1.045 412 V HN 0.605 nan 8.190 nan 0.000 0.432 413 D N 1.881 122.280 120.400 -0.002 0.000 2.458 413 D HA 0.065 4.706 4.640 0.001 0.000 0.243 413 D C 0.928 177.266 176.300 0.063 0.000 1.146 413 D CA 0.510 54.528 54.000 0.029 0.000 0.877 413 D CB 1.766 42.601 40.800 0.058 0.000 1.176 413 D HN 0.847 nan 8.370 nan 0.000 0.461 414 K N 1.785 122.218 120.400 0.055 0.000 2.089 414 K HA -0.246 4.075 4.320 0.001 0.000 0.210 414 K C 1.922 178.624 176.600 0.170 0.000 1.048 414 K CA 1.852 58.206 56.287 0.112 0.000 0.926 414 K CB 0.033 32.579 32.500 0.077 0.000 0.714 414 K HN 0.424 nan 8.250 nan 0.000 0.448 415 S N 0.537 116.308 115.700 0.118 0.000 2.359 415 S HA -0.190 4.281 4.470 0.001 0.000 0.224 415 S C 1.986 176.669 174.600 0.138 0.000 1.035 415 S CA 0.945 59.209 58.200 0.107 0.000 1.018 415 S CB -0.481 62.764 63.200 0.075 0.000 0.876 415 S HN 0.345 nan 8.310 nan 0.000 0.448 416 R N -0.142 120.464 120.500 0.176 0.000 2.103 416 R HA -0.124 4.217 4.340 0.001 0.000 0.242 416 R C 2.204 178.711 176.300 0.345 0.000 1.142 416 R CA 1.690 57.943 56.100 0.254 0.000 0.960 416 R CB -0.638 29.863 30.300 0.335 0.000 0.858 416 R HN 0.766 nan 8.270 nan 0.000 0.439 417 W N 1.919 123.298 121.300 0.133 0.000 2.379 417 W HA -0.188 4.473 4.660 0.002 0.000 0.307 417 W C 1.689 178.268 176.519 0.099 0.000 1.200 417 W CA 1.151 58.569 57.345 0.121 0.000 1.297 417 W CB -0.106 29.361 29.460 0.012 0.000 1.140 417 W HN 0.190 nan 8.180 nan 0.000 0.507 418 Q N 0.314 120.174 119.800 0.099 0.000 2.061 418 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 418 Q C 2.099 178.054 176.000 -0.074 0.000 0.984 418 Q CA 1.756 57.548 55.803 -0.018 0.000 0.846 418 Q CB -0.579 28.197 28.738 0.064 0.000 0.902 418 Q HN 0.419 nan 8.270 nan 0.000 0.421 419 Q N -0.798 118.993 119.800 -0.016 0.000 2.557 419 Q HA -0.031 4.310 4.340 0.001 0.000 0.217 419 Q C 0.825 176.788 176.000 -0.062 0.000 0.978 419 Q CA 0.464 56.252 55.803 -0.024 0.000 0.950 419 Q CB 0.117 28.864 28.738 0.016 0.000 0.991 419 Q HN 0.604 nan 8.270 nan 0.000 0.533 420 G N 0.855 109.573 108.800 -0.136 0.000 2.179 420 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 420 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 420 G C -0.122 174.715 174.900 -0.106 0.000 0.977 420 G CA 0.142 45.143 45.100 -0.166 0.000 0.641 420 G HN 0.464 nan 8.290 nan 0.000 0.533 421 N N -0.279 118.395 118.700 -0.043 0.000 2.294 421 N HA 0.287 5.027 4.740 0.001 0.000 0.248 421 N C 0.210 175.661 175.510 -0.098 0.000 1.242 421 N CA 0.626 53.622 53.050 -0.090 0.000 0.848 421 N CB 0.865 39.286 38.487 -0.109 0.000 1.084 421 N HN 0.172 nan 8.380 nan 0.000 0.457 422 V N 3.672 123.471 119.914 -0.191 0.000 2.383 422 V HA 0.338 4.459 4.120 0.001 0.000 0.275 422 V C -0.392 175.593 176.094 -0.182 0.000 1.036 422 V CA -0.273 61.991 62.300 -0.061 0.000 0.889 422 V CB -0.116 31.691 31.823 -0.026 0.000 0.985 422 V HN 0.449 nan 8.190 nan 0.000 0.459 423 F N 2.121 122.213 119.950 0.237 0.000 2.492 423 F HA 0.665 5.193 4.527 0.002 0.000 0.327 423 F C 0.635 176.621 175.800 0.311 0.000 1.079 423 F CA -0.305 57.883 58.000 0.313 0.000 0.967 423 F CB 2.145 41.387 39.000 0.402 0.000 1.169 423 F HN 0.341 nan 8.300 nan 0.000 0.472 424 S N 0.959 116.932 115.700 0.455 0.000 2.538 424 S HA 0.380 4.851 4.470 0.001 0.000 0.288 424 S C -1.450 173.057 174.600 -0.155 0.000 1.108 424 S CA -0.644 57.644 58.200 0.147 0.000 0.971 424 S CB 1.716 64.960 63.200 0.074 0.000 1.041 424 S HN 0.767 nan 8.310 nan 0.000 0.483 425 c N 3.931 122.209 118.600 -0.536 0.000 2.255 425 c HA 0.670 5.241 4.570 0.001 0.000 0.326 425 c C 0.143 173.874 174.090 -0.599 0.000 1.258 425 c CA -0.372 55.349 56.329 -1.012 0.000 1.676 425 c CB -1.094 40.763 42.510 -1.088 0.000 2.314 425 c HN 0.815 nan 8.230 nan 0.000 0.509 426 S N 4.825 120.191 115.700 -0.557 0.000 2.422 426 S HA 0.537 5.008 4.470 0.001 0.000 0.308 426 S C -0.458 173.859 174.600 -0.472 0.000 1.097 426 S CA -0.510 57.398 58.200 -0.487 0.000 1.099 426 S CB 1.109 64.151 63.200 -0.263 0.000 0.976 426 S HN 0.656 nan 8.310 nan 0.000 0.471 427 V N 4.763 124.370 119.914 -0.511 0.000 2.417 427 V HA 0.476 4.597 4.120 0.001 0.000 0.291 427 V C -0.362 175.563 176.094 -0.281 0.000 1.024 427 V CA -0.572 61.509 62.300 -0.364 0.000 0.861 427 V CB 1.301 32.921 31.823 -0.338 0.000 0.985 427 V HN 0.869 nan 8.190 nan 0.000 0.436 428 M N 5.137 124.657 119.600 -0.133 0.000 2.043 428 M HA 0.535 5.016 4.480 0.001 0.000 0.322 428 M C -0.922 175.368 176.300 -0.016 0.000 0.962 428 M CA -0.179 55.137 55.300 0.026 0.000 0.927 428 M CB 1.144 33.853 32.600 0.182 0.000 1.466 428 M HN 0.830 nan 8.290 nan 0.000 0.412 429 H N 0.059 119.048 119.070 -0.136 0.000 2.974 429 H HA 0.199 4.755 4.556 0.001 0.000 0.366 429 H C 0.460 175.662 175.328 -0.211 0.000 1.155 429 H CA -0.412 55.523 56.048 -0.189 0.000 1.186 429 H CB 1.779 31.427 29.762 -0.191 0.000 1.799 429 H HN 0.773 nan 8.280 nan 0.000 0.541 430 E N 3.057 122.777 120.200 -0.801 0.000 2.136 430 E HA -0.302 4.049 4.350 0.001 0.000 0.208 430 E C 0.958 177.476 176.600 -0.137 0.000 1.035 430 E CA 2.084 58.091 56.400 -0.655 0.000 0.838 430 E CB -0.148 29.218 29.700 -0.555 0.000 0.748 430 E HN 0.626 nan 8.360 nan 0.000 0.459 431 A N 0.165 123.046 122.820 0.103 0.000 2.307 431 A HA 0.243 4.564 4.320 0.001 0.000 0.218 431 A C 0.517 178.248 177.584 0.246 0.000 1.228 431 A CA -0.232 51.954 52.037 0.248 0.000 0.857 431 A CB 0.061 19.272 19.000 0.352 0.000 0.897 431 A HN 0.144 nan 8.150 nan 0.000 0.495 432 L N -0.160 121.209 121.223 0.243 0.000 2.357 432 L HA 0.287 4.628 4.340 0.001 0.000 0.273 432 L C 0.521 177.532 176.870 0.235 0.000 1.080 432 L CA -1.043 53.922 54.840 0.209 0.000 0.803 432 L CB 0.746 42.905 42.059 0.167 0.000 1.174 432 L HN 0.417 nan 8.230 nan 0.000 0.443 433 H N 2.645 121.785 119.070 0.117 0.000 3.004 433 H HA -0.016 4.541 4.556 0.002 0.000 0.316 433 H C 0.411 175.802 175.328 0.104 0.000 1.014 433 H CA 0.513 56.614 56.048 0.087 0.000 1.454 433 H CB -0.019 29.780 29.762 0.062 0.000 1.472 433 H HN 0.612 nan 8.280 nan 0.000 0.571 434 N N 3.452 121.878 118.700 -0.458 0.000 2.693 434 N HA -0.297 4.444 4.740 0.001 0.000 0.249 434 N C -0.658 174.878 175.510 0.044 0.000 1.119 434 N CA 0.853 53.724 53.050 -0.297 0.000 0.717 434 N CB -1.453 36.887 38.487 -0.245 0.000 1.071 434 N HN 0.924 nan 8.380 nan 0.000 0.555 435 H N -3.531 115.546 119.070 0.012 0.000 2.822 435 H HA -0.261 4.296 4.556 0.002 0.000 0.295 435 H C -0.649 174.806 175.328 0.212 0.000 1.151 435 H CA 1.195 57.255 56.048 0.019 0.000 1.151 435 H CB -1.140 28.494 29.762 -0.213 0.000 1.343 435 H HN 0.592 nan 8.280 nan 0.000 0.382 436 Y N -0.547 119.855 120.300 0.169 0.000 2.480 436 Y HA 0.427 4.978 4.550 0.001 0.000 0.329 436 Y C -0.738 175.202 175.900 0.067 0.000 1.127 436 Y CA -0.264 57.916 58.100 0.133 0.000 1.037 436 Y CB 2.351 40.900 38.460 0.148 0.000 1.320 436 Y HN 0.114 nan 8.280 nan 0.000 0.446 437 T N 4.503 118.798 114.554 -0.432 0.000 2.853 437 T HA 0.404 4.755 4.350 0.001 0.000 0.311 437 T C -2.182 172.185 174.700 -0.554 0.000 1.307 437 T CA -0.540 61.379 62.100 -0.302 0.000 1.019 437 T CB 1.906 70.683 68.868 -0.151 0.000 1.264 437 T HN 0.714 nan 8.240 nan 0.000 0.497 438 Q N 2.394 122.023 119.800 -0.286 0.000 2.271 438 Q HA 0.515 4.856 4.340 0.001 0.000 0.268 438 Q C -1.622 174.293 176.000 -0.141 0.000 1.021 438 Q CA -0.857 54.801 55.803 -0.242 0.000 0.802 438 Q CB 1.126 29.835 28.738 -0.048 0.000 1.282 438 Q HN 0.351 nan 8.270 nan 0.000 0.431 439 K N 1.875 122.173 120.400 -0.170 0.000 2.324 439 K HA 0.554 4.875 4.320 0.001 0.000 0.253 439 K C -1.204 175.371 176.600 -0.042 0.000 0.932 439 K CA -0.612 55.619 56.287 -0.094 0.000 0.799 439 K CB 2.296 34.730 32.500 -0.111 0.000 1.154 439 K HN 0.599 nan 8.250 nan 0.000 0.425 440 S N 1.797 117.520 115.700 0.038 0.000 2.578 440 S HA 0.667 5.138 4.470 0.001 0.000 0.301 440 S C -0.878 173.828 174.600 0.176 0.000 1.091 440 S CA -0.794 57.473 58.200 0.111 0.000 1.032 440 S CB 1.388 64.642 63.200 0.090 0.000 1.064 440 S HN 0.497 nan 8.310 nan 0.000 0.508 441 L N 2.012 123.406 121.223 0.284 0.000 2.455 441 L HA 0.839 5.180 4.340 0.001 0.000 0.264 441 L C -0.731 176.398 176.870 0.432 0.000 0.968 441 L CA 0.163 55.229 54.840 0.378 0.000 0.827 441 L CB 1.962 44.304 42.059 0.472 0.000 1.317 441 L HN 0.829 nan 8.230 nan 0.000 0.407 442 S N 3.715 119.587 115.700 0.287 0.000 2.615 442 S HA 0.612 5.083 4.470 0.001 0.000 0.269 442 S C -1.301 173.071 174.600 -0.380 0.000 1.161 442 S CA -0.858 57.326 58.200 -0.026 0.000 0.817 442 S CB 0.906 64.093 63.200 -0.021 0.000 1.131 442 S HN 0.891 nan 8.310 nan 0.000 0.467 443 L N 2.374 123.104 121.223 -0.821 0.000 2.485 443 L HA 0.463 4.804 4.340 0.001 0.000 0.275 443 L C 0.785 177.505 176.870 -0.250 0.000 1.207 443 L CA 0.957 55.359 54.840 -0.730 0.000 0.855 443 L CB 0.685 42.275 42.059 -0.781 0.000 1.114 443 L HN 0.879 nan 8.230 nan 0.000 0.485 444 S N 0.000 115.639 115.700 -0.102 0.000 2.498 444 S HA 0.000 4.471 4.470 0.001 0.000 0.327 444 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 444 S CB 0.000 63.224 63.200 0.040 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517