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 2wc9_1_A DATA FIRST_RESID 237 DATA SEQUENCE VVPFENLQIE EGIITDAEVA RFDNIRQGLD FGYGPDPLAF VRWHYDKRKN DATA SEQUENCE RIYAIDELVD HKVSLKRTAD FVRKNKYESA RIIADSSEPR SIDALKLEHG DATA SEQUENCE INRIEGAKKG PDSVEHGERW LDELDAIVID PLRTPNIARE FENIDYQTDK DATA SEQUENCE NGDPIPRLED KDNHTIDATR YAFERD 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 237 V HA 0.000 nan 4.120 nan 0.000 0.244 237 V C 0.000 176.213 176.094 0.198 0.000 1.182 237 V CA 0.000 62.366 62.300 0.109 0.000 1.235 237 V CB 0.000 31.848 31.823 0.041 0.000 1.184 238 V N 4.240 124.243 119.914 0.149 0.000 2.483 238 V HA 0.581 4.704 4.120 0.003 0.000 0.297 238 V C -2.424 173.652 176.094 -0.031 0.000 1.027 238 V CA -1.264 61.060 62.300 0.040 0.000 0.855 238 V CB 2.380 34.213 31.823 0.017 0.000 0.995 238 V HN 0.290 nan 8.190 nan 0.000 0.424 239 P HA 0.474 nan 4.420 nan 0.000 0.278 239 P C -0.024 177.148 177.300 -0.213 0.000 1.266 239 P CA -0.557 62.255 63.100 -0.480 0.000 0.807 239 P CB 0.506 31.559 31.700 -1.077 0.000 1.094 240 F N -1.488 118.410 119.950 -0.086 0.000 3.004 240 F HA -0.201 4.328 4.527 0.003 0.000 0.264 240 F C 1.331 177.111 175.800 -0.034 0.000 0.979 240 F CA 0.332 58.307 58.000 -0.041 0.000 0.896 240 F CB -1.854 37.157 39.000 0.018 0.000 0.813 240 F HN 0.404 nan 8.300 nan 0.000 0.804 241 E N 0.537 120.785 120.200 0.081 0.000 2.265 241 E HA -0.224 4.128 4.350 0.003 0.000 0.196 241 E C 1.749 178.372 176.600 0.039 0.000 0.996 241 E CA 1.133 57.561 56.400 0.046 0.000 0.832 241 E CB -0.172 29.535 29.700 0.013 0.000 0.756 241 E HN 0.696 nan 8.360 nan 0.000 0.491 242 N N 0.951 119.679 118.700 0.047 0.000 2.571 242 N HA -0.091 4.651 4.740 0.003 0.000 0.189 242 N C 0.250 175.747 175.510 -0.022 0.000 1.154 242 N CA 0.331 53.379 53.050 -0.002 0.000 0.907 242 N CB -0.352 38.117 38.487 -0.030 0.000 0.977 242 N HN 0.111 nan 8.380 nan 0.000 0.449 243 L N 0.792 122.023 121.223 0.014 0.000 2.416 243 L HA 0.116 4.458 4.340 0.003 0.000 0.272 243 L C 0.226 177.075 176.870 -0.035 0.000 1.161 243 L CA 0.063 54.887 54.840 -0.027 0.000 0.845 243 L CB 0.508 42.575 42.059 0.014 0.000 1.119 243 L HN 0.107 nan 8.230 nan 0.000 0.464 244 Q N 5.526 125.289 119.800 -0.062 0.000 2.357 244 Q HA 0.563 4.905 4.340 0.003 0.000 0.266 244 Q C -0.816 175.164 176.000 -0.033 0.000 1.021 244 Q CA -0.148 55.630 55.803 -0.041 0.000 0.784 244 Q CB 2.579 31.286 28.738 -0.052 0.000 1.243 244 Q HN 0.533 nan 8.270 nan 0.000 0.465 245 I N 1.538 122.100 120.570 -0.013 0.000 2.478 245 I HA 0.432 4.604 4.170 0.003 0.000 0.287 245 I C -0.361 175.759 176.117 0.005 0.000 1.042 245 I CA -0.406 60.890 61.300 -0.007 0.000 1.067 245 I CB 1.985 39.983 38.000 -0.002 0.000 1.233 245 I HN 0.493 nan 8.210 nan 0.000 0.431 246 E N 5.066 125.272 120.200 0.009 0.000 2.381 246 E HA 0.229 4.581 4.350 0.003 0.000 0.286 246 E C -1.353 175.258 176.600 0.017 0.000 0.960 246 E CA -0.675 55.734 56.400 0.015 0.000 0.793 246 E CB 1.885 31.596 29.700 0.018 0.000 1.225 246 E HN 0.542 nan 8.360 nan 0.000 0.420 247 E N 1.225 121.435 120.200 0.016 0.000 2.366 247 E HA 0.269 4.621 4.350 0.003 0.000 0.266 247 E C 0.647 177.259 176.600 0.020 0.000 1.015 247 E CA 1.251 57.661 56.400 0.017 0.000 0.906 247 E CB 0.678 30.387 29.700 0.015 0.000 0.979 247 E HN 0.820 nan 8.360 nan 0.000 0.443 248 G N 3.434 112.248 108.800 0.023 0.000 2.176 248 G HA2 -0.323 3.639 3.960 0.003 0.000 0.253 248 G HA3 -0.323 3.639 3.960 0.003 0.000 0.253 248 G C 0.762 175.683 174.900 0.037 0.000 0.979 248 G CA 0.213 45.328 45.100 0.025 0.000 0.641 248 G HN 0.667 nan 8.290 nan 0.000 0.530 249 I N 0.587 121.185 120.570 0.046 0.000 2.567 249 I HA 0.139 4.311 4.170 0.003 0.000 0.257 249 I C 0.695 176.877 176.117 0.107 0.000 1.184 249 I CA 1.049 62.390 61.300 0.069 0.000 1.451 249 I CB -0.018 38.021 38.000 0.064 0.000 1.089 249 I HN 0.282 nan 8.210 nan 0.000 0.441 250 I N 1.280 121.911 120.570 0.102 0.000 2.390 250 I HA 0.133 4.305 4.170 0.003 0.000 0.283 250 I C 0.553 176.691 176.117 0.035 0.000 1.016 250 I CA -0.622 60.749 61.300 0.119 0.000 1.151 250 I CB 1.209 39.323 38.000 0.191 0.000 1.293 250 I HN 0.061 nan 8.210 nan 0.000 0.458 251 T N 0.099 114.646 114.554 -0.011 0.000 2.813 251 T HA 0.118 4.470 4.350 0.003 0.000 0.297 251 T C 0.875 175.518 174.700 -0.094 0.000 1.036 251 T CA -0.527 61.546 62.100 -0.045 0.000 1.044 251 T CB 1.300 70.138 68.868 -0.051 0.000 0.993 251 T HN 0.432 nan 8.240 nan 0.000 0.535 252 D N 0.865 121.219 120.400 -0.077 0.000 2.144 252 D HA -0.064 4.578 4.640 0.003 0.000 0.199 252 D C 2.376 178.588 176.300 -0.147 0.000 0.984 252 D CA 1.517 55.462 54.000 -0.091 0.000 0.834 252 D CB -0.703 40.064 40.800 -0.056 0.000 0.955 252 D HN 0.746 nan 8.370 nan 0.000 0.465 253 A N 1.429 124.164 122.820 -0.142 0.000 1.883 253 A HA -0.256 4.067 4.320 0.003 0.000 0.217 253 A C 2.117 179.524 177.584 -0.295 0.000 1.186 253 A CA 1.737 53.672 52.037 -0.170 0.000 0.624 253 A CB -0.636 18.288 19.000 -0.127 0.000 0.822 253 A HN 0.217 nan 8.150 nan 0.000 0.444 254 E N -0.542 119.437 120.200 -0.369 0.000 2.058 254 E HA -0.139 4.213 4.350 0.003 0.000 0.194 254 E C 1.994 177.835 176.600 -1.266 0.000 0.997 254 E CA 1.315 57.287 56.400 -0.713 0.000 0.801 254 E CB -0.370 28.998 29.700 -0.554 0.000 0.746 254 E HN 0.355 nan 8.360 nan 0.000 0.450 255 V N 1.486 120.911 119.914 -0.816 0.000 2.324 255 V HA -0.346 3.776 4.120 0.003 0.000 0.250 255 V C 2.330 178.177 176.094 -0.412 0.000 1.060 255 V CA 2.020 63.978 62.300 -0.569 0.000 1.042 255 V CB -0.785 30.943 31.823 -0.158 0.000 0.650 255 V HN 0.371 nan 8.190 nan 0.000 0.450 256 A N -0.377 122.253 122.820 -0.316 0.000 1.902 256 A HA -0.230 4.092 4.320 0.003 0.000 0.217 256 A C 2.348 179.808 177.584 -0.205 0.000 1.181 256 A CA 1.814 53.736 52.037 -0.191 0.000 0.623 256 A CB -0.499 18.415 19.000 -0.144 0.000 0.818 256 A HN 0.529 nan 8.150 nan 0.000 0.443 257 R N -1.602 118.701 120.500 -0.328 0.000 2.189 257 R HA 0.002 4.344 4.340 0.003 0.000 0.223 257 R C -0.424 175.767 176.300 -0.181 0.000 1.092 257 R CA 0.091 56.042 56.100 -0.247 0.000 0.989 257 R CB -0.243 29.890 30.300 -0.278 0.000 0.876 257 R HN 0.424 nan 8.270 nan 0.000 0.457 258 F N 2.360 122.120 119.950 -0.316 0.000 2.538 258 F HA -0.026 4.502 4.527 0.003 0.000 0.382 258 F C 0.803 176.491 175.800 -0.185 0.000 1.069 258 F CA -0.744 56.925 58.000 -0.551 0.000 1.138 258 F CB 0.239 38.929 39.000 -0.517 0.000 1.068 258 F HN 0.115 nan 8.300 nan 0.000 0.556 259 D N -0.113 120.371 120.400 0.141 0.000 2.571 259 D HA 0.084 4.726 4.640 0.003 0.000 0.239 259 D C -0.063 176.388 176.300 0.252 0.000 1.267 259 D CA -0.173 53.935 54.000 0.180 0.000 0.823 259 D CB -0.414 40.453 40.800 0.112 0.000 1.056 259 D HN 0.281 nan 8.370 nan 0.000 0.494 260 N N 0.934 119.889 118.700 0.424 0.000 2.752 260 N HA 0.166 4.909 4.740 0.003 0.000 0.260 260 N C -1.165 174.468 175.510 0.206 0.000 1.562 260 N CA -0.400 52.796 53.050 0.244 0.000 0.788 260 N CB 0.315 38.868 38.487 0.110 0.000 1.192 260 N HN -0.054 nan 8.380 nan 0.000 0.503 261 I N 1.190 121.862 120.570 0.170 0.000 2.638 261 I HA 0.338 4.510 4.170 0.003 0.000 0.286 261 I C 0.489 176.603 176.117 -0.005 0.000 1.088 261 I CA -0.103 61.261 61.300 0.107 0.000 1.397 261 I CB 0.485 38.533 38.000 0.080 0.000 1.414 261 I HN 0.199 nan 8.210 nan 0.000 0.566 262 R N 5.230 125.672 120.500 -0.096 0.000 2.538 262 R HA 0.502 4.844 4.340 0.003 0.000 0.292 262 R C -0.878 175.301 176.300 -0.201 0.000 1.008 262 R CA -0.768 55.152 56.100 -0.300 0.000 0.896 262 R CB 2.141 31.898 30.300 -0.905 0.000 1.187 262 R HN 0.619 nan 8.270 nan 0.000 0.440 263 Q N 0.386 120.091 119.800 -0.159 0.000 2.377 263 Q HA 0.777 5.119 4.340 0.003 0.000 0.271 263 Q C -0.230 175.711 176.000 -0.097 0.000 1.077 263 Q CA -1.048 54.659 55.803 -0.159 0.000 0.820 263 Q CB 3.112 31.800 28.738 -0.084 0.000 1.347 263 Q HN 0.771 nan 8.270 nan 0.000 0.444 264 G N 0.663 109.397 108.800 -0.111 0.000 2.672 264 G HA2 0.699 4.661 3.960 0.003 0.000 0.292 264 G HA3 0.699 4.661 3.960 0.003 0.000 0.292 264 G C -2.114 172.812 174.900 0.044 0.000 1.375 264 G CA -0.433 44.684 45.100 0.028 0.000 0.890 264 G HN 0.323 nan 8.290 nan 0.000 0.476 265 L N 0.959 122.240 121.223 0.097 0.000 2.476 265 L HA 0.506 4.848 4.340 0.003 0.000 0.269 265 L C -1.234 175.609 176.870 -0.045 0.000 0.965 265 L CA -0.789 54.043 54.840 -0.013 0.000 0.845 265 L CB 2.017 43.971 42.059 -0.174 0.000 1.259 265 L HN 0.559 nan 8.230 nan 0.000 0.403 266 D N 3.185 123.603 120.400 0.029 0.000 2.177 266 D HA 0.195 4.837 4.640 0.003 0.000 0.247 266 D C 0.427 176.693 176.300 -0.056 0.000 1.063 266 D CA -0.151 53.898 54.000 0.081 0.000 0.867 266 D CB 1.209 42.132 40.800 0.204 0.000 1.168 266 D HN 0.541 nan 8.370 nan 0.000 0.445 267 F N 1.570 121.599 119.950 0.132 0.000 2.569 267 F HA 0.161 4.690 4.527 0.003 0.000 0.295 267 F C 1.671 177.509 175.800 0.062 0.000 1.115 267 F CA 0.831 58.881 58.000 0.084 0.000 1.450 267 F CB 0.302 39.343 39.000 0.068 0.000 1.107 267 F HN 0.634 nan 8.300 nan 0.000 0.563 268 G N 0.181 109.120 108.800 0.232 0.000 2.787 268 G HA2 -0.198 3.764 3.960 0.003 0.000 0.685 268 G HA3 -0.198 3.764 3.960 0.003 0.000 0.685 268 G C -1.509 173.546 174.900 0.260 0.000 1.437 268 G CA -0.365 44.822 45.100 0.146 0.000 0.872 268 G HN 0.347 nan 8.290 nan 0.000 0.566 269 Y N 0.212 120.531 120.300 0.033 0.000 2.452 269 Y HA 0.512 5.064 4.550 0.003 0.000 0.323 269 Y C 0.998 176.920 175.900 0.037 0.000 1.244 269 Y CA 1.457 59.584 58.100 0.044 0.000 1.158 269 Y CB 0.746 39.244 38.460 0.063 0.000 1.332 269 Y HN 2.693 nan 8.280 nan 0.000 0.456 270 G N 5.432 114.038 108.800 -0.322 0.000 2.660 270 G HA2 -0.337 3.626 3.960 0.003 0.000 0.321 270 G HA3 -0.337 3.626 3.960 0.003 0.000 0.321 270 G C -1.235 173.636 174.900 -0.048 0.000 1.246 270 G CA 0.373 45.337 45.100 -0.226 0.000 1.000 270 G HN 0.812 nan 8.290 nan 0.000 0.550 271 P HA 0.195 nan 4.420 nan 0.000 0.242 271 P C -0.243 177.130 177.300 0.120 0.000 1.197 271 P CA 0.900 64.041 63.100 0.067 0.000 0.765 271 P CB 0.100 31.841 31.700 0.068 0.000 0.936 272 D N 2.046 122.480 120.400 0.056 0.000 2.198 272 D HA 0.258 4.900 4.640 0.003 0.000 0.245 272 D C -2.219 173.947 176.300 -0.223 0.000 1.079 272 D CA -1.537 52.405 54.000 -0.097 0.000 0.854 272 D CB 1.817 42.626 40.800 0.015 0.000 1.148 272 D HN 0.188 nan 8.370 nan 0.000 0.456 273 P HA 0.252 nan 4.420 nan 0.000 0.281 273 P C -0.347 176.774 177.300 -0.298 0.000 1.264 273 P CA -0.788 61.984 63.100 -0.547 0.000 0.824 273 P CB 1.370 32.436 31.700 -1.055 0.000 1.092 274 L N 1.080 122.213 121.223 -0.150 0.000 2.380 274 L HA 0.503 4.845 4.340 0.003 0.000 0.273 274 L C -0.378 176.462 176.870 -0.050 0.000 1.138 274 L CA -0.113 54.706 54.840 -0.034 0.000 0.832 274 L CB 0.093 42.171 42.059 0.031 0.000 1.124 274 L HN 0.450 nan 8.230 nan 0.000 0.454 275 A N 5.750 128.577 122.820 0.011 0.000 2.410 275 A HA 0.433 4.755 4.320 0.003 0.000 0.289 275 A C -1.123 176.527 177.584 0.110 0.000 1.200 275 A CA -0.456 51.615 52.037 0.057 0.000 0.751 275 A CB 0.456 19.512 19.000 0.093 0.000 1.161 275 A HN 0.666 nan 8.150 nan 0.000 0.459 276 F N 4.084 124.021 119.950 -0.022 0.000 2.394 276 F HA 0.647 5.175 4.527 0.003 0.000 0.340 276 F C -0.057 175.766 175.800 0.039 0.000 1.105 276 F CA -0.377 57.632 58.000 0.016 0.000 1.124 276 F CB 1.611 40.636 39.000 0.043 0.000 1.145 276 F HN 0.582 nan 8.300 nan 0.000 0.505 277 V N 4.166 123.667 119.914 -0.689 0.000 2.789 277 V HA 0.675 4.797 4.120 0.003 0.000 0.311 277 V C -1.213 174.389 176.094 -0.820 0.000 1.073 277 V CA -1.058 60.910 62.300 -0.553 0.000 0.921 277 V CB 1.767 33.559 31.823 -0.051 0.000 1.009 277 V HN 0.976 nan 8.190 nan 0.000 0.426 278 R N 2.800 122.897 120.500 -0.671 0.000 2.502 278 R HA 0.639 4.982 4.340 0.003 0.000 0.300 278 R C -2.130 173.945 176.300 -0.374 0.000 0.984 278 R CA -0.377 55.437 56.100 -0.478 0.000 0.882 278 R CB 1.586 31.575 30.300 -0.518 0.000 1.180 278 R HN 0.851 nan 8.270 nan 0.000 0.444 279 W N 1.685 122.900 121.300 -0.141 0.000 2.799 279 W HA 0.328 4.990 4.660 0.002 0.000 0.349 279 W C -0.324 176.215 176.519 0.034 0.000 1.100 279 W CA -0.713 56.631 57.345 -0.003 0.000 1.174 279 W CB 1.249 30.796 29.460 0.144 0.000 1.427 279 W HN 0.546 nan 8.180 nan 0.000 0.547 280 H N 0.909 120.110 119.070 0.218 0.000 2.457 280 H HA 0.377 4.935 4.556 0.003 0.000 0.335 280 H C -1.630 173.867 175.328 0.282 0.000 1.115 280 H CA -0.838 55.236 56.048 0.043 0.000 1.219 280 H CB 0.962 30.366 29.762 -0.596 0.000 1.471 280 H HN 0.341 nan 8.280 nan 0.000 0.491 281 Y N 4.183 124.138 120.300 -0.576 0.000 2.328 281 Y HA 0.275 4.826 4.550 0.003 0.000 0.336 281 Y C -1.124 174.471 175.900 -0.508 0.000 0.960 281 Y CA -1.619 56.331 58.100 -0.250 0.000 1.134 281 Y CB 1.198 39.749 38.460 0.152 0.000 1.166 281 Y HN 0.746 nan 8.280 nan 0.000 0.464 282 D N 5.767 126.008 120.400 -0.265 0.000 2.485 282 D HA 0.151 4.794 4.640 0.003 0.000 0.221 282 D C 0.736 176.821 176.300 -0.358 0.000 1.112 282 D CA -0.064 53.805 54.000 -0.218 0.000 0.911 282 D CB 0.875 41.761 40.800 0.144 0.000 1.019 282 D HN 0.776 nan 8.370 nan 0.000 0.516 283 K N 2.656 122.673 120.400 -0.638 0.000 2.155 283 K HA 0.003 4.325 4.320 0.003 0.000 0.203 283 K C 1.610 178.090 176.600 -0.200 0.000 1.052 283 K CA 0.630 56.560 56.287 -0.596 0.000 0.948 283 K CB 0.332 32.490 32.500 -0.569 0.000 0.728 283 K HN 0.209 nan 8.250 nan 0.000 0.448 284 R N 0.077 120.497 120.500 -0.133 0.000 2.236 284 R HA 0.006 4.348 4.340 0.003 0.000 0.208 284 R C 1.144 177.429 176.300 -0.024 0.000 1.036 284 R CA 0.850 56.919 56.100 -0.052 0.000 1.001 284 R CB 0.220 30.505 30.300 -0.027 0.000 0.896 284 R HN 0.118 nan 8.270 nan 0.000 0.464 285 K N -0.437 119.953 120.400 -0.018 0.000 2.402 285 K HA 0.079 4.401 4.320 0.003 0.000 0.204 285 K C -0.053 176.535 176.600 -0.020 0.000 1.056 285 K CA -0.179 56.110 56.287 0.003 0.000 1.069 285 K CB 0.503 33.032 32.500 0.049 0.000 0.888 285 K HN -0.062 nan 8.250 nan 0.000 0.546 286 N N 2.111 120.792 118.700 -0.032 0.000 2.758 286 N HA -0.172 4.570 4.740 0.003 0.000 0.248 286 N C -1.386 174.077 175.510 -0.078 0.000 1.076 286 N CA 0.671 53.698 53.050 -0.038 0.000 0.696 286 N CB -0.672 37.767 38.487 -0.080 0.000 0.979 286 N HN 0.244 nan 8.380 nan 0.000 0.550 287 R N 0.100 120.581 120.500 -0.031 0.000 2.807 287 R HA 0.734 5.076 4.340 0.003 0.000 0.276 287 R C 0.167 176.435 176.300 -0.053 0.000 0.979 287 R CA -0.935 55.089 56.100 -0.127 0.000 0.928 287 R CB 1.484 31.681 30.300 -0.172 0.000 1.191 287 R HN 0.342 nan 8.270 nan 0.000 0.471 288 I N -1.641 118.797 120.570 -0.220 0.000 2.646 288 I HA 0.559 4.731 4.170 0.003 0.000 0.299 288 I C -1.404 174.696 176.117 -0.028 0.000 1.036 288 I CA -1.100 60.176 61.300 -0.040 0.000 1.074 288 I CB 1.807 39.617 38.000 -0.318 0.000 1.258 288 I HN 0.459 nan 8.210 nan 0.000 0.430 289 Y N 3.463 123.921 120.300 0.264 0.000 2.338 289 Y HA 0.654 5.206 4.550 0.004 0.000 0.333 289 Y C 0.337 176.323 175.900 0.144 0.000 0.968 289 Y CA -0.888 57.308 58.100 0.159 0.000 1.123 289 Y CB 2.161 40.534 38.460 -0.144 0.000 1.165 289 Y HN 0.779 nan 8.280 nan 0.000 0.452 290 A N 4.246 126.997 122.820 -0.114 0.000 2.444 290 A HA 0.340 4.662 4.320 0.003 0.000 0.273 290 A C 0.642 178.045 177.584 -0.302 0.000 1.136 290 A CA 0.076 51.626 52.037 -0.813 0.000 0.799 290 A CB -0.206 18.154 19.000 -1.066 0.000 1.081 290 A HN 0.992 nan 8.150 nan 0.000 0.509 291 I N 0.767 121.182 120.570 -0.257 0.000 2.556 291 I HA 0.105 4.277 4.170 0.003 0.000 0.251 291 I C 0.580 176.662 176.117 -0.058 0.000 1.105 291 I CA 0.766 62.042 61.300 -0.039 0.000 1.436 291 I CB 0.224 38.237 38.000 0.020 0.000 1.139 291 I HN 0.611 nan 8.210 nan 0.000 0.438 292 D N -0.543 119.769 120.400 -0.147 0.000 2.665 292 D HA 0.318 4.960 4.640 0.003 0.000 0.287 292 D C -1.543 174.739 176.300 -0.031 0.000 1.266 292 D CA -0.412 53.603 54.000 0.026 0.000 0.830 292 D CB 1.705 42.666 40.800 0.268 0.000 1.356 292 D HN 0.244 nan 8.370 nan 0.000 0.437 293 E N 0.044 120.332 120.200 0.147 0.000 2.423 293 E HA 0.582 4.934 4.350 0.003 0.000 0.280 293 E C -1.857 174.812 176.600 0.116 0.000 1.030 293 E CA -0.950 55.510 56.400 0.100 0.000 0.812 293 E CB 1.945 31.632 29.700 -0.021 0.000 1.313 293 E HN 0.197 nan 8.360 nan 0.000 0.456 294 L N 1.743 123.023 121.223 0.096 0.000 2.441 294 L HA 0.471 4.813 4.340 0.003 0.000 0.270 294 L C -1.894 174.942 176.870 -0.056 0.000 0.973 294 L CA -0.565 54.171 54.840 -0.175 0.000 0.842 294 L CB 1.876 43.643 42.059 -0.487 0.000 1.239 294 L HN 0.556 nan 8.230 nan 0.000 0.406 295 V N 3.566 123.435 119.914 -0.075 0.000 2.495 295 V HA 0.664 4.786 4.120 0.003 0.000 0.298 295 V C -1.066 174.977 176.094 -0.084 0.000 1.031 295 V CA -0.463 61.799 62.300 -0.064 0.000 0.871 295 V CB 1.800 33.608 31.823 -0.025 0.000 0.988 295 V HN 0.729 nan 8.190 nan 0.000 0.432 296 D N 1.242 121.564 120.400 -0.130 0.000 2.616 296 D HA 0.314 4.956 4.640 0.003 0.000 0.238 296 D C 0.552 176.769 176.300 -0.139 0.000 1.354 296 D CA -0.396 53.554 54.000 -0.084 0.000 0.970 296 D CB 1.150 41.912 40.800 -0.063 0.000 1.369 296 D HN 0.579 nan 8.370 nan 0.000 0.585 297 H N 2.119 121.171 119.070 -0.029 0.000 2.502 297 H HA 0.088 4.646 4.556 0.004 0.000 0.283 297 H C 0.053 175.369 175.328 -0.020 0.000 1.015 297 H CA 0.663 56.692 56.048 -0.032 0.000 1.298 297 H CB 0.842 30.586 29.762 -0.029 0.000 1.411 297 H HN 0.150 nan 8.280 nan 0.000 0.556 298 K N 2.032 122.483 120.400 0.084 0.000 2.290 298 K HA 0.254 4.577 4.320 0.003 0.000 0.250 298 K C -0.627 175.988 176.600 0.023 0.000 1.092 298 K CA -0.319 55.995 56.287 0.045 0.000 1.006 298 K CB 1.748 34.270 32.500 0.037 0.000 1.549 298 K HN -0.139 nan 8.250 nan 0.000 0.436 299 V N 1.899 121.827 119.914 0.024 0.000 2.479 299 V HA 0.030 4.152 4.120 0.003 0.000 0.281 299 V C 0.370 176.479 176.094 0.024 0.000 1.031 299 V CA 0.021 62.338 62.300 0.030 0.000 1.038 299 V CB 1.053 32.911 31.823 0.059 0.000 0.981 299 V HN 0.595 nan 8.190 nan 0.000 0.478 300 S N 4.729 120.436 115.700 0.012 0.000 2.779 300 S HA 0.501 4.974 4.470 0.003 0.000 0.293 300 S C 0.604 175.180 174.600 -0.040 0.000 1.150 300 S CA -0.716 57.476 58.200 -0.012 0.000 1.057 300 S CB 0.952 64.140 63.200 -0.020 0.000 1.021 300 S HN 0.604 nan 8.310 nan 0.000 0.485 301 L N 4.346 125.532 121.223 -0.061 0.000 2.093 301 L HA -0.017 4.325 4.340 0.003 0.000 0.208 301 L C 2.707 179.344 176.870 -0.389 0.000 1.085 301 L CA 0.924 55.690 54.840 -0.123 0.000 0.755 301 L CB -0.355 41.672 42.059 -0.053 0.000 0.904 301 L HN 0.649 nan 8.230 nan 0.000 0.435 302 K N 1.122 121.225 120.400 -0.494 0.000 2.020 302 K HA -0.277 4.045 4.320 0.003 0.000 0.212 302 K C 2.338 178.819 176.600 -0.199 0.000 1.050 302 K CA 1.975 57.979 56.287 -0.471 0.000 0.929 302 K CB -0.117 32.296 32.500 -0.145 0.000 0.714 302 K HN 0.134 nan 8.250 nan 0.000 0.443 303 R N 0.083 120.518 120.500 -0.109 0.000 2.081 303 R HA -0.098 4.244 4.340 0.003 0.000 0.235 303 R C 1.990 178.271 176.300 -0.031 0.000 1.131 303 R CA 2.127 58.199 56.100 -0.046 0.000 0.960 303 R CB -0.381 29.900 30.300 -0.032 0.000 0.856 303 R HN 0.232 nan 8.270 nan 0.000 0.436 304 T N 0.546 115.063 114.554 -0.062 0.000 2.746 304 T HA -0.104 4.248 4.350 0.003 0.000 0.267 304 T C 1.854 176.527 174.700 -0.045 0.000 1.039 304 T CA 1.341 63.409 62.100 -0.053 0.000 1.142 304 T CB -0.323 68.517 68.868 -0.046 0.000 0.866 304 T HN 0.476 nan 8.240 nan 0.000 0.444 305 A N 2.050 124.820 122.820 -0.082 0.000 1.902 305 A HA -0.153 4.169 4.320 0.003 0.000 0.217 305 A C 2.118 179.683 177.584 -0.031 0.000 1.181 305 A CA 1.697 53.701 52.037 -0.055 0.000 0.623 305 A CB -0.644 18.320 19.000 -0.061 0.000 0.818 305 A HN 0.333 nan 8.150 nan 0.000 0.443 306 D N -1.231 119.158 120.400 -0.019 0.000 2.144 306 D HA -0.115 4.527 4.640 0.003 0.000 0.199 306 D C 1.570 177.863 176.300 -0.012 0.000 0.984 306 D CA 1.166 55.161 54.000 -0.007 0.000 0.834 306 D CB -0.369 40.436 40.800 0.008 0.000 0.955 306 D HN 0.511 nan 8.370 nan 0.000 0.465 307 F N 1.195 121.068 119.950 -0.129 0.000 2.128 307 F HA -0.156 4.373 4.527 0.004 0.000 0.295 307 F C 2.154 177.828 175.800 -0.210 0.000 1.100 307 F CA 0.906 58.816 58.000 -0.149 0.000 1.260 307 F CB -0.335 38.584 39.000 -0.135 0.000 1.009 307 F HN -0.235 nan 8.300 nan 0.000 0.476 308 V N 1.243 121.019 119.914 -0.230 0.000 2.287 308 V HA -0.308 3.814 4.120 0.003 0.000 0.248 308 V C 2.614 178.536 176.094 -0.287 0.000 1.053 308 V CA 2.346 64.470 62.300 -0.293 0.000 1.027 308 V CB -0.677 31.040 31.823 -0.177 0.000 0.646 308 V HN 0.292 nan 8.190 nan 0.000 0.447 309 R N -0.402 119.987 120.500 -0.185 0.000 2.075 309 R HA -0.142 4.200 4.340 0.003 0.000 0.232 309 R C 2.510 178.679 176.300 -0.217 0.000 1.126 309 R CA 1.364 57.375 56.100 -0.148 0.000 0.963 309 R CB -0.323 29.932 30.300 -0.074 0.000 0.858 309 R HN 0.415 nan 8.270 nan 0.000 0.435 310 K N 0.622 120.868 120.400 -0.257 0.000 2.063 310 K HA -0.118 4.204 4.320 0.003 0.000 0.208 310 K C 1.303 177.682 176.600 -0.367 0.000 1.048 310 K CA 1.316 57.450 56.287 -0.255 0.000 0.928 310 K CB -0.004 32.367 32.500 -0.215 0.000 0.713 310 K HN 0.216 nan 8.250 nan 0.000 0.442 311 N N 0.955 119.270 118.700 -0.642 0.000 2.461 311 N HA -0.034 4.708 4.740 0.003 0.000 0.188 311 N C -0.470 174.602 175.510 -0.730 0.000 1.134 311 N CA 0.373 52.902 53.050 -0.869 0.000 0.878 311 N CB 0.363 37.858 38.487 -1.653 0.000 0.972 311 N HN 0.140 nan 8.380 nan 0.000 0.456 312 K N -0.018 120.122 120.400 -0.433 0.000 3.161 312 K HA -0.175 4.147 4.320 0.003 0.000 0.270 312 K C -0.632 175.977 176.600 0.015 0.000 1.115 312 K CA 0.250 56.435 56.287 -0.169 0.000 0.789 312 K CB -1.464 30.976 32.500 -0.099 0.000 1.256 312 K HN 0.232 nan 8.250 nan 0.000 0.492 313 Y N 0.128 120.397 120.300 -0.051 0.000 2.457 313 Y HA 0.012 4.563 4.550 0.002 0.000 0.263 313 Y C 2.120 178.055 175.900 0.058 0.000 1.164 313 Y CA 0.387 58.505 58.100 0.031 0.000 1.274 313 Y CB 0.174 38.683 38.460 0.082 0.000 1.097 313 Y HN 0.284 nan 8.280 nan 0.000 0.523 314 E N -0.196 120.096 120.200 0.153 0.000 2.481 314 E HA -0.067 4.285 4.350 0.003 0.000 0.195 314 E C 1.430 178.087 176.600 0.095 0.000 1.047 314 E CA 0.965 57.430 56.400 0.109 0.000 0.867 314 E CB -0.377 29.358 29.700 0.057 0.000 0.858 314 E HN 0.365 nan 8.360 nan 0.000 0.513 315 S N 0.564 116.322 115.700 0.096 0.000 2.423 315 S HA 0.137 4.609 4.470 0.003 0.000 0.231 315 S C 1.212 175.862 174.600 0.083 0.000 1.014 315 S CA 0.349 58.596 58.200 0.078 0.000 0.965 315 S CB -0.220 63.024 63.200 0.073 0.000 0.785 315 S HN 0.441 nan 8.310 nan 0.000 0.495 316 A N 1.607 124.490 122.820 0.106 0.000 2.304 316 A HA 0.655 4.977 4.320 0.003 0.000 0.301 316 A C 0.267 177.906 177.584 0.091 0.000 1.132 316 A CA -0.882 51.209 52.037 0.090 0.000 0.819 316 A CB 0.400 19.454 19.000 0.090 0.000 1.094 316 A HN 0.502 nan 8.150 nan 0.000 0.492 317 R N 0.916 121.453 120.500 0.062 0.000 2.679 317 R HA 0.324 4.666 4.340 0.003 0.000 0.268 317 R C -0.978 175.364 176.300 0.070 0.000 1.044 317 R CA 0.402 56.535 56.100 0.055 0.000 1.105 317 R CB 0.067 30.382 30.300 0.024 0.000 0.989 317 R HN 0.604 nan 8.270 nan 0.000 0.447 318 I N 5.994 126.617 120.570 0.088 0.000 2.410 318 I HA 0.256 4.428 4.170 0.003 0.000 0.286 318 I C -0.360 175.792 176.117 0.060 0.000 1.009 318 I CA -0.692 60.672 61.300 0.107 0.000 1.111 318 I CB 1.700 39.814 38.000 0.190 0.000 1.262 318 I HN 0.537 nan 8.210 nan 0.000 0.443 319 I N 5.881 126.468 120.570 0.030 0.000 2.325 319 I HA 0.466 4.638 4.170 0.003 0.000 0.291 319 I C 0.435 176.549 176.117 -0.004 0.000 1.019 319 I CA -0.022 61.283 61.300 0.008 0.000 1.302 319 I CB 1.257 39.257 38.000 0.000 0.000 1.401 319 I HN 0.614 nan 8.210 nan 0.000 0.485 320 A N 4.552 127.331 122.820 -0.069 0.000 2.337 320 A HA 0.378 4.700 4.320 0.003 0.000 0.329 320 A C -0.465 176.923 177.584 -0.325 0.000 1.146 320 A CA -0.697 51.244 52.037 -0.160 0.000 0.800 320 A CB 0.918 19.883 19.000 -0.059 0.000 1.220 320 A HN 0.716 nan 8.150 nan 0.000 0.472 321 D N 1.851 121.938 120.400 -0.521 0.000 3.061 321 D HA -0.080 4.562 4.640 0.003 0.000 0.226 321 D C 1.327 177.586 176.300 -0.068 0.000 1.168 321 D CA 1.348 55.073 54.000 -0.458 0.000 0.822 321 D CB 0.490 41.275 40.800 -0.025 0.000 1.152 321 D HN 0.542 nan 8.370 nan 0.000 0.555 322 S N 1.409 117.012 115.700 -0.163 0.000 2.671 322 S HA -0.031 4.441 4.470 0.003 0.000 0.220 322 S C 1.519 176.106 174.600 -0.021 0.000 0.951 322 S CA 0.320 58.488 58.200 -0.053 0.000 0.932 322 S CB -0.236 62.913 63.200 -0.084 0.000 0.777 322 S HN 0.374 nan 8.310 nan 0.000 0.508 323 S N 0.818 116.517 115.700 -0.002 0.000 2.527 323 S HA 0.149 4.621 4.470 0.003 0.000 0.222 323 S C 0.496 175.076 174.600 -0.032 0.000 0.985 323 S CA -0.183 58.006 58.200 -0.018 0.000 0.921 323 S CB -0.356 62.827 63.200 -0.029 0.000 0.772 323 S HN 0.661 nan 8.310 nan 0.000 0.529 324 E N 2.198 122.380 120.200 -0.030 0.000 3.167 324 E HA 0.204 4.556 4.350 0.003 0.000 0.212 324 E C -2.094 174.409 176.600 -0.163 0.000 1.143 324 E CA -2.054 54.254 56.400 -0.154 0.000 1.002 324 E CB 1.162 30.642 29.700 -0.367 0.000 1.315 324 E HN 0.343 nan 8.360 nan 0.000 0.422 325 P HA -0.167 nan 4.420 nan 0.000 0.219 325 P C 1.075 178.336 177.300 -0.066 0.000 1.146 325 P CA 0.890 63.959 63.100 -0.050 0.000 0.808 325 P CB 0.395 32.075 31.700 -0.033 0.000 0.779 326 R N -0.428 120.014 120.500 -0.097 0.000 2.161 326 R HA 0.140 4.482 4.340 0.003 0.000 0.213 326 R C 2.423 178.650 176.300 -0.122 0.000 1.055 326 R CA 0.622 56.670 56.100 -0.085 0.000 0.996 326 R CB -1.353 28.905 30.300 -0.070 0.000 0.901 326 R HN 0.208 nan 8.270 nan 0.000 0.456 327 S N 1.417 116.958 115.700 -0.264 0.000 2.368 327 S HA -0.035 4.437 4.470 0.003 0.000 0.225 327 S C 2.065 176.567 174.600 -0.163 0.000 1.030 327 S CA 0.928 58.892 58.200 -0.393 0.000 0.999 327 S CB -0.158 62.368 63.200 -1.123 0.000 0.844 327 S HN 0.189 nan 8.310 nan 0.000 0.459 328 I N 1.745 122.269 120.570 -0.076 0.000 2.226 328 I HA -0.211 3.961 4.170 0.003 0.000 0.245 328 I C 2.086 178.250 176.117 0.079 0.000 1.100 328 I CA 1.173 62.552 61.300 0.131 0.000 1.374 328 I CB -0.429 37.651 38.000 0.133 0.000 1.057 328 I HN 0.166 nan 8.210 nan 0.000 0.413 329 D N 1.018 121.432 120.400 0.023 0.000 2.123 329 D HA -0.173 4.469 4.640 0.003 0.000 0.196 329 D C 2.239 178.557 176.300 0.031 0.000 0.992 329 D CA 1.691 55.702 54.000 0.018 0.000 0.833 329 D CB -0.166 40.631 40.800 -0.006 0.000 0.954 329 D HN 0.368 nan 8.370 nan 0.000 0.455 330 A N 0.480 123.322 122.820 0.037 0.000 1.898 330 A HA -0.091 4.231 4.320 0.003 0.000 0.216 330 A C 2.429 180.119 177.584 0.176 0.000 1.181 330 A CA 0.783 52.863 52.037 0.071 0.000 0.620 330 A CB -0.786 18.269 19.000 0.091 0.000 0.819 330 A HN 0.196 nan 8.150 nan 0.000 0.442 331 L N -0.693 120.658 121.223 0.213 0.000 2.042 331 L HA -0.233 4.109 4.340 0.003 0.000 0.210 331 L C 2.647 179.621 176.870 0.173 0.000 1.076 331 L CA 2.081 57.072 54.840 0.251 0.000 0.749 331 L CB -0.347 41.843 42.059 0.218 0.000 0.893 331 L HN 0.459 nan 8.230 nan 0.000 0.432 332 K N 0.268 120.736 120.400 0.113 0.000 1.980 332 K HA -0.126 4.196 4.320 0.003 0.000 0.208 332 K C 2.068 178.691 176.600 0.038 0.000 1.043 332 K CA 1.275 57.606 56.287 0.072 0.000 0.938 332 K CB -0.075 32.460 32.500 0.059 0.000 0.724 332 K HN 0.152 nan 8.250 nan 0.000 0.438 333 L N 0.131 121.362 121.223 0.013 0.000 2.240 333 L HA -0.042 4.300 4.340 0.003 0.000 0.211 333 L C 2.402 179.232 176.870 -0.067 0.000 1.106 333 L CA 0.939 55.767 54.840 -0.019 0.000 0.793 333 L CB -0.148 41.899 42.059 -0.020 0.000 0.927 333 L HN 0.364 nan 8.230 nan 0.000 0.446 334 E N -1.029 119.098 120.200 -0.123 0.000 2.127 334 E HA -0.072 4.280 4.350 0.003 0.000 0.191 334 E C 1.444 177.780 176.600 -0.440 0.000 0.964 334 E CA 0.407 56.608 56.400 -0.331 0.000 0.832 334 E CB 0.415 29.825 29.700 -0.483 0.000 0.790 334 E HN 0.483 nan 8.360 nan 0.000 0.465 335 H N -1.719 117.362 119.070 0.018 0.000 2.784 335 H HA 0.258 4.816 4.556 0.003 0.000 0.273 335 H C 0.811 176.149 175.328 0.017 0.000 1.112 335 H CA 0.652 56.711 56.048 0.018 0.000 1.162 335 H CB 1.590 31.368 29.762 0.026 0.000 1.586 335 H HN 0.354 nan 8.280 nan 0.000 0.548 336 G N 1.849 110.701 108.800 0.086 0.000 2.143 336 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 336 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 336 G C 0.208 175.148 174.900 0.065 0.000 0.991 336 G CA -0.012 45.123 45.100 0.058 0.000 0.689 336 G HN 0.230 nan 8.290 nan 0.000 0.522 337 I N 1.802 122.425 120.570 0.088 0.000 2.278 337 I HA 0.151 4.324 4.170 0.003 0.000 0.300 337 I C 1.144 177.305 176.117 0.073 0.000 1.174 337 I CA -0.592 60.757 61.300 0.081 0.000 1.347 337 I CB -0.092 37.966 38.000 0.095 0.000 1.473 337 I HN -0.010 nan 8.210 nan 0.000 0.595 338 N N 4.246 122.981 118.700 0.058 0.000 2.309 338 N HA -0.091 4.652 4.740 0.003 0.000 0.182 338 N C 1.109 176.650 175.510 0.051 0.000 1.018 338 N CA 1.002 54.081 53.050 0.048 0.000 0.876 338 N CB 0.100 38.610 38.487 0.038 0.000 0.972 338 N HN 0.476 nan 8.380 nan 0.000 0.434 339 R N 0.176 120.712 120.500 0.060 0.000 2.694 339 R HA 0.325 4.668 4.340 0.003 0.000 0.334 339 R C -0.080 176.262 176.300 0.069 0.000 1.143 339 R CA -0.234 55.902 56.100 0.059 0.000 1.073 339 R CB 0.356 30.691 30.300 0.060 0.000 1.366 339 R HN 0.149 nan 8.270 nan 0.000 0.577 340 I N 1.692 122.308 120.570 0.077 0.000 2.440 340 I HA 0.149 4.321 4.170 0.003 0.000 0.294 340 I C -0.335 175.823 176.117 0.068 0.000 0.995 340 I CA -0.166 61.187 61.300 0.088 0.000 1.306 340 I CB 0.692 38.764 38.000 0.119 0.000 1.407 340 I HN 0.293 nan 8.210 nan 0.000 0.501 341 E N 5.087 125.321 120.200 0.056 0.000 2.412 341 E HA 0.509 4.861 4.350 0.003 0.000 0.279 341 E C -1.013 175.597 176.600 0.016 0.000 0.984 341 E CA -1.175 55.246 56.400 0.035 0.000 0.788 341 E CB 1.130 30.842 29.700 0.020 0.000 1.277 341 E HN 0.633 nan 8.360 nan 0.000 0.455 342 G N 0.448 109.251 108.800 0.005 0.000 2.442 342 G HA2 0.430 4.392 3.960 0.003 0.000 0.249 342 G HA3 0.430 4.392 3.960 0.003 0.000 0.249 342 G C 0.141 175.001 174.900 -0.068 0.000 1.263 342 G CA -0.196 44.888 45.100 -0.028 0.000 0.846 342 G HN 0.656 nan 8.290 nan 0.000 0.555 343 A N 2.186 124.919 122.820 -0.144 0.000 2.545 343 A HA 0.202 4.524 4.320 0.003 0.000 0.253 343 A C 1.434 178.969 177.584 -0.081 0.000 1.074 343 A CA 0.194 52.144 52.037 -0.146 0.000 0.760 343 A CB 0.218 19.026 19.000 -0.319 0.000 1.005 343 A HN 0.812 nan 8.150 nan 0.000 0.506 344 K N 1.665 122.036 120.400 -0.048 0.000 2.155 344 K HA -0.045 4.277 4.320 0.003 0.000 0.203 344 K C 0.414 176.996 176.600 -0.030 0.000 1.052 344 K CA 0.908 57.174 56.287 -0.035 0.000 0.948 344 K CB 0.004 32.486 32.500 -0.029 0.000 0.728 344 K HN 0.669 nan 8.250 nan 0.000 0.448 345 K N 0.761 121.148 120.400 -0.021 0.000 2.237 345 K HA 0.136 4.458 4.320 0.003 0.000 0.270 345 K C 0.426 177.025 176.600 -0.001 0.000 1.015 345 K CA -0.404 55.876 56.287 -0.012 0.000 0.949 345 K CB 1.330 33.830 32.500 -0.000 0.000 0.976 345 K HN 0.071 nan 8.250 nan 0.000 0.472 346 G N 1.320 110.115 108.800 -0.008 0.000 2.557 346 G HA2 0.232 4.194 3.960 0.003 0.000 0.302 346 G HA3 0.232 4.194 3.960 0.003 0.000 0.302 346 G C -1.940 172.968 174.900 0.014 0.000 1.311 346 G CA -1.176 43.922 45.100 -0.002 0.000 1.030 346 G HN 0.332 nan 8.290 nan 0.000 0.509 347 P HA 0.072 nan 4.420 nan 0.000 0.239 347 P C -0.146 177.159 177.300 0.008 0.000 1.184 347 P CA 0.720 63.834 63.100 0.023 0.000 0.760 347 P CB 0.124 31.834 31.700 0.017 0.000 0.884 348 D N -1.344 119.047 120.400 -0.015 0.000 2.427 348 D HA 0.038 4.680 4.640 0.003 0.000 0.224 348 D C 1.055 177.303 176.300 -0.087 0.000 1.157 348 D CA 0.135 54.109 54.000 -0.042 0.000 0.828 348 D CB -0.271 40.495 40.800 -0.058 0.000 0.974 348 D HN 0.164 nan 8.370 nan 0.000 0.498 349 S N -1.670 114.007 115.700 -0.039 0.000 2.728 349 S HA 0.065 4.537 4.470 0.003 0.000 0.257 349 S C 1.533 176.167 174.600 0.056 0.000 1.060 349 S CA -0.262 57.915 58.200 -0.039 0.000 1.126 349 S CB -0.028 63.152 63.200 -0.034 0.000 1.099 349 S HN 0.062 nan 8.310 nan 0.000 0.617 350 V N 2.541 122.489 119.914 0.058 0.000 2.252 350 V HA -0.210 3.912 4.120 0.003 0.000 0.249 350 V C 2.771 178.918 176.094 0.089 0.000 1.056 350 V CA 2.576 64.914 62.300 0.062 0.000 1.022 350 V CB -0.816 31.035 31.823 0.046 0.000 0.641 350 V HN 0.631 nan 8.190 nan 0.000 0.445 351 E N -0.849 119.422 120.200 0.118 0.000 2.070 351 E HA -0.279 4.073 4.350 0.003 0.000 0.197 351 E C 2.198 178.904 176.600 0.177 0.000 1.004 351 E CA 1.906 58.392 56.400 0.143 0.000 0.805 351 E CB -0.077 29.726 29.700 0.172 0.000 0.744 351 E HN 0.752 nan 8.360 nan 0.000 0.451 352 H N -1.244 117.844 119.070 0.030 0.000 2.363 352 H HA 0.042 4.600 4.556 0.003 0.000 0.301 352 H C 1.925 177.301 175.328 0.080 0.000 1.074 352 H CA 1.257 57.334 56.048 0.047 0.000 1.354 352 H CB -0.685 29.096 29.762 0.032 0.000 1.397 352 H HN 0.283 nan 8.280 nan 0.000 0.516 353 G N 0.487 109.397 108.800 0.183 0.000 2.442 353 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 353 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 353 G C 1.477 176.477 174.900 0.167 0.000 1.141 353 G CA 0.902 46.078 45.100 0.126 0.000 0.763 353 G HN 0.438 nan 8.290 nan 0.000 0.554 354 E N -0.375 119.898 120.200 0.121 0.000 2.106 354 E HA -0.050 4.302 4.350 0.003 0.000 0.192 354 E C 2.503 179.145 176.600 0.071 0.000 0.984 354 E CA 0.391 56.852 56.400 0.101 0.000 0.806 354 E CB -0.087 29.638 29.700 0.042 0.000 0.750 354 E HN 0.359 nan 8.360 nan 0.000 0.458 355 R N -0.029 120.508 120.500 0.061 0.000 2.092 355 R HA -0.163 4.179 4.340 0.003 0.000 0.231 355 R C 1.955 178.287 176.300 0.053 0.000 1.119 355 R CA 1.319 57.424 56.100 0.009 0.000 0.970 355 R CB -0.204 30.063 30.300 -0.054 0.000 0.864 355 R HN 0.270 nan 8.270 nan 0.000 0.440 356 W N 1.087 122.353 121.300 -0.056 0.000 2.379 356 W HA -0.134 4.529 4.660 0.004 0.000 0.307 356 W C 1.614 178.074 176.519 -0.099 0.000 1.200 356 W CA 1.295 58.597 57.345 -0.072 0.000 1.297 356 W CB -0.306 29.115 29.460 -0.065 0.000 1.140 356 W HN 0.014 nan 8.180 nan 0.000 0.507 357 L N 0.323 121.671 121.223 0.208 0.000 2.042 357 L HA -0.260 4.082 4.340 0.003 0.000 0.210 357 L C 2.166 179.047 176.870 0.019 0.000 1.076 357 L CA 2.056 56.911 54.840 0.025 0.000 0.749 357 L CB -1.064 41.148 42.059 0.256 0.000 0.893 357 L HN -0.021 nan 8.230 nan 0.000 0.432 358 D N -0.052 120.396 120.400 0.081 0.000 2.218 358 D HA -0.194 4.448 4.640 0.003 0.000 0.204 358 D C 1.781 178.023 176.300 -0.095 0.000 0.976 358 D CA 1.067 55.052 54.000 -0.025 0.000 0.853 358 D CB 0.162 40.834 40.800 -0.214 0.000 0.939 358 D HN 0.342 nan 8.370 nan 0.000 0.481 359 E N -0.721 119.364 120.200 -0.193 0.000 2.479 359 E HA 0.116 4.468 4.350 0.003 0.000 0.193 359 E C 0.222 176.626 176.600 -0.327 0.000 1.049 359 E CA -0.330 55.930 56.400 -0.233 0.000 0.870 359 E CB 0.461 30.025 29.700 -0.227 0.000 0.944 359 E HN 0.355 nan 8.360 nan 0.000 0.492 360 L N 1.259 122.230 121.223 -0.421 0.000 2.483 360 L HA -0.065 4.277 4.340 0.003 0.000 0.275 360 L C 1.439 178.156 176.870 -0.254 0.000 1.220 360 L CA 0.076 54.657 54.840 -0.432 0.000 0.833 360 L CB 0.361 42.111 42.059 -0.514 0.000 1.102 360 L HN 0.025 nan 8.230 nan 0.000 0.490 361 D N 0.748 121.020 120.400 -0.212 0.000 2.144 361 D HA 0.003 4.645 4.640 0.003 0.000 0.199 361 D C 0.111 176.328 176.300 -0.137 0.000 0.984 361 D CA 1.298 55.213 54.000 -0.143 0.000 0.834 361 D CB 0.366 41.101 40.800 -0.108 0.000 0.955 361 D HN 0.593 nan 8.370 nan 0.000 0.465 362 A N -0.705 122.006 122.820 -0.182 0.000 2.577 362 A HA 0.552 4.874 4.320 0.003 0.000 0.297 362 A C -1.429 175.994 177.584 -0.269 0.000 1.060 362 A CA -0.657 51.265 52.037 -0.192 0.000 0.697 362 A CB 1.045 19.934 19.000 -0.186 0.000 1.281 362 A HN 0.134 nan 8.150 nan 0.000 0.402 363 I N 2.483 122.906 120.570 -0.246 0.000 2.390 363 I HA 0.366 4.538 4.170 0.003 0.000 0.283 363 I C -0.748 175.244 176.117 -0.208 0.000 1.016 363 I CA -0.805 60.326 61.300 -0.281 0.000 1.151 363 I CB 1.752 39.538 38.000 -0.356 0.000 1.293 363 I HN 0.354 nan 8.210 nan 0.000 0.458 364 V N 7.881 127.665 119.914 -0.217 0.000 2.370 364 V HA 0.483 4.605 4.120 0.003 0.000 0.279 364 V C 0.042 176.106 176.094 -0.049 0.000 1.029 364 V CA -0.316 61.886 62.300 -0.163 0.000 0.870 364 V CB 1.506 33.146 31.823 -0.305 0.000 0.984 364 V HN 0.471 nan 8.190 nan 0.000 0.451 365 I N 3.706 124.242 120.570 -0.057 0.000 2.499 365 I HA 0.398 4.570 4.170 0.003 0.000 0.288 365 I C -0.986 175.110 176.117 -0.036 0.000 1.048 365 I CA -0.465 60.783 61.300 -0.087 0.000 1.062 365 I CB 2.308 40.223 38.000 -0.141 0.000 1.238 365 I HN 0.467 nan 8.210 nan 0.000 0.426 366 D N 8.376 128.761 120.400 -0.026 0.000 2.373 366 D HA 0.305 4.947 4.640 0.003 0.000 0.227 366 D C -1.987 174.305 176.300 -0.014 0.000 1.091 366 D CA -2.093 51.907 54.000 0.001 0.000 0.840 366 D CB 2.233 43.050 40.800 0.028 0.000 1.060 366 D HN 0.162 nan 8.370 nan 0.000 0.502 367 P HA 0.027 nan 4.420 nan 0.000 0.230 367 P C 1.564 178.867 177.300 0.006 0.000 1.158 367 P CA 0.456 63.554 63.100 -0.002 0.000 0.769 367 P CB 0.342 32.046 31.700 0.007 0.000 0.807 368 L N -1.296 119.934 121.223 0.011 0.000 2.275 368 L HA -0.067 4.275 4.340 0.003 0.000 0.215 368 L C 2.429 179.311 176.870 0.021 0.000 1.119 368 L CA 1.306 56.156 54.840 0.017 0.000 0.790 368 L CB -0.365 41.706 42.059 0.019 0.000 0.919 368 L HN -0.023 nan 8.230 nan 0.000 0.443 369 R N -0.822 119.687 120.500 0.014 0.000 2.142 369 R HA 0.056 4.398 4.340 0.003 0.000 0.204 369 R C 0.568 176.872 176.300 0.006 0.000 1.059 369 R CA 1.127 57.240 56.100 0.021 0.000 1.055 369 R CB 0.360 30.670 30.300 0.018 0.000 0.976 369 R HN 0.266 nan 8.270 nan 0.000 0.483 370 T N -1.305 113.230 114.554 -0.033 0.000 3.305 370 T HA 0.272 4.624 4.350 0.003 0.000 0.348 370 T C -2.386 172.291 174.700 -0.038 0.000 1.394 370 T CA -1.640 60.424 62.100 -0.060 0.000 1.549 370 T CB 1.722 70.487 68.868 -0.172 0.000 0.962 370 T HN -0.118 nan 8.240 nan 0.000 0.609 371 P HA 0.011 nan 4.420 nan 0.000 0.222 371 P C 1.082 178.401 177.300 0.032 0.000 1.153 371 P CA 0.579 63.688 63.100 0.014 0.000 0.798 371 P CB 0.320 32.033 31.700 0.021 0.000 0.796 372 N N 0.284 119.006 118.700 0.038 0.000 2.135 372 N HA -0.016 4.726 4.740 0.003 0.000 0.186 372 N C 2.056 177.627 175.510 0.103 0.000 1.027 372 N CA 0.839 53.930 53.050 0.069 0.000 0.849 372 N CB -0.511 38.017 38.487 0.070 0.000 1.002 372 N HN 0.174 nan 8.380 nan 0.000 0.425 373 I N 1.655 122.278 120.570 0.089 0.000 2.151 373 I HA -0.291 3.881 4.170 0.003 0.000 0.243 373 I C 2.436 178.668 176.117 0.191 0.000 1.080 373 I CA 1.088 62.493 61.300 0.175 0.000 1.339 373 I CB -0.340 37.632 38.000 -0.045 0.000 1.039 373 I HN 0.072 nan 8.210 nan 0.000 0.409 374 A N 0.653 123.508 122.820 0.058 0.000 1.865 374 A HA -0.277 4.045 4.320 0.003 0.000 0.217 374 A C 2.430 180.071 177.584 0.096 0.000 1.191 374 A CA 2.014 54.082 52.037 0.052 0.000 0.623 374 A CB -0.725 18.283 19.000 0.014 0.000 0.826 374 A HN 0.345 nan 8.150 nan 0.000 0.444 375 R N -0.298 120.253 120.500 0.085 0.000 2.083 375 R HA -0.172 4.170 4.340 0.003 0.000 0.237 375 R C 2.173 178.522 176.300 0.083 0.000 1.137 375 R CA 1.906 58.051 56.100 0.075 0.000 0.951 375 R CB -0.275 30.065 30.300 0.066 0.000 0.851 375 R HN 0.721 nan 8.270 nan 0.000 0.434 376 E N -0.607 119.654 120.200 0.103 0.000 2.028 376 E HA -0.182 4.170 4.350 0.003 0.000 0.191 376 E C 1.923 178.517 176.600 -0.009 0.000 0.988 376 E CA 1.408 57.823 56.400 0.025 0.000 0.799 376 E CB -0.197 29.493 29.700 -0.018 0.000 0.755 376 E HN 0.290 nan 8.360 nan 0.000 0.447 377 F N 1.384 121.304 119.950 -0.051 0.000 2.161 377 F HA -0.176 4.352 4.527 0.003 0.000 0.300 377 F C 2.457 178.244 175.800 -0.021 0.000 1.089 377 F CA 1.481 59.416 58.000 -0.108 0.000 1.282 377 F CB -0.151 38.709 39.000 -0.234 0.000 1.010 377 F HN 0.068 nan 8.300 nan 0.000 0.485 378 E N -0.131 120.166 120.200 0.162 0.000 2.152 378 E HA -0.164 4.188 4.350 0.003 0.000 0.192 378 E C 1.575 178.214 176.600 0.066 0.000 0.983 378 E CA 1.259 57.720 56.400 0.101 0.000 0.818 378 E CB -0.018 29.725 29.700 0.072 0.000 0.758 378 E HN 0.323 nan 8.360 nan 0.000 0.467 379 N N 0.115 118.842 118.700 0.045 0.000 2.250 379 N HA 0.037 4.779 4.740 0.003 0.000 0.190 379 N C -0.087 175.416 175.510 -0.011 0.000 1.116 379 N CA -0.127 52.933 53.050 0.017 0.000 0.881 379 N CB 0.615 39.112 38.487 0.016 0.000 1.006 379 N HN 0.156 nan 8.380 nan 0.000 0.491 380 I N 2.378 122.933 120.570 -0.024 0.000 2.598 380 I HA -0.032 4.140 4.170 0.003 0.000 0.284 380 I C -0.131 175.919 176.117 -0.111 0.000 1.140 380 I CA 0.171 61.427 61.300 -0.073 0.000 1.420 380 I CB 0.221 38.163 38.000 -0.096 0.000 1.387 380 I HN -0.064 nan 8.210 nan 0.000 0.553 381 D N 6.020 126.349 120.400 -0.118 0.000 2.392 381 D HA 0.222 4.864 4.640 0.003 0.000 0.246 381 D C -0.852 175.345 176.300 -0.171 0.000 1.013 381 D CA -0.169 53.745 54.000 -0.143 0.000 0.993 381 D CB 0.845 41.617 40.800 -0.048 0.000 1.219 381 D HN 0.263 nan 8.370 nan 0.000 0.538 382 Y N 0.931 121.193 120.300 -0.064 0.000 2.397 382 Y HA 0.071 4.623 4.550 0.003 0.000 0.335 382 Y C 1.269 177.140 175.900 -0.047 0.000 1.213 382 Y CA 0.090 58.148 58.100 -0.070 0.000 1.391 382 Y CB 0.425 38.838 38.460 -0.077 0.000 1.293 382 Y HN 0.003 nan 8.280 nan 0.000 0.557 383 Q N 1.136 121.020 119.800 0.140 0.000 2.395 383 Q HA 0.198 4.540 4.340 0.003 0.000 0.271 383 Q C 0.024 176.057 176.000 0.055 0.000 1.026 383 Q CA 0.038 55.881 55.803 0.067 0.000 0.900 383 Q CB 0.499 29.264 28.738 0.045 0.000 1.266 383 Q HN 0.735 nan 8.270 nan 0.000 0.430 384 T N -1.632 112.941 114.554 0.032 0.000 2.888 384 T HA 0.357 4.709 4.350 0.003 0.000 0.284 384 T C -0.274 174.431 174.700 0.007 0.000 1.017 384 T CA -1.089 61.021 62.100 0.016 0.000 1.022 384 T CB 1.353 70.231 68.868 0.016 0.000 1.013 384 T HN 0.594 nan 8.240 nan 0.000 0.465 385 D N 1.661 122.060 120.400 -0.003 0.000 2.453 385 D HA 0.274 4.916 4.640 0.003 0.000 0.282 385 D C 1.269 177.568 176.300 -0.002 0.000 1.222 385 D CA -0.672 53.325 54.000 -0.005 0.000 1.079 385 D CB 0.387 41.180 40.800 -0.013 0.000 1.128 385 D HN 0.593 nan 8.370 nan 0.000 0.568 386 K N -0.691 119.707 120.400 -0.003 0.000 2.009 386 K HA -0.163 4.159 4.320 0.003 0.000 0.210 386 K C 1.816 178.415 176.600 -0.002 0.000 1.049 386 K CA 1.687 57.973 56.287 -0.002 0.000 0.929 386 K CB -0.369 32.130 32.500 -0.003 0.000 0.714 386 K HN 0.286 nan 8.250 nan 0.000 0.440 387 N N -0.599 118.098 118.700 -0.005 0.000 2.069 387 N HA -0.119 4.623 4.740 0.003 0.000 0.191 387 N C 1.337 176.845 175.510 -0.004 0.000 1.031 387 N CA 1.825 54.872 53.050 -0.005 0.000 0.852 387 N CB -0.178 38.304 38.487 -0.009 0.000 1.018 387 N HN 0.489 nan 8.380 nan 0.000 0.423 388 G N -1.059 107.739 108.800 -0.004 0.000 2.198 388 G HA2 -0.159 3.803 3.960 0.003 0.000 0.156 388 G HA3 -0.159 3.803 3.960 0.003 0.000 0.156 388 G C -0.831 174.067 174.900 -0.004 0.000 1.012 388 G CA -0.187 44.912 45.100 -0.001 0.000 0.692 388 G HN 0.227 nan 8.290 nan 0.000 0.492 389 D N 1.671 122.065 120.400 -0.010 0.000 2.329 389 D HA 0.523 5.165 4.640 0.003 0.000 0.246 389 D C -2.031 174.256 176.300 -0.022 0.000 1.111 389 D CA -1.126 52.863 54.000 -0.018 0.000 0.941 389 D CB 1.428 42.213 40.800 -0.026 0.000 1.169 389 D HN 0.172 nan 8.370 nan 0.000 0.441 390 P HA 0.319 nan 4.420 nan 0.000 0.276 390 P C -0.491 176.748 177.300 -0.102 0.000 1.244 390 P CA -0.543 62.530 63.100 -0.045 0.000 0.801 390 P CB 0.780 32.453 31.700 -0.045 0.000 1.006 391 I N -2.257 118.243 120.570 -0.116 0.000 3.002 391 I HA 0.620 4.792 4.170 0.003 0.000 0.310 391 I C -2.510 173.449 176.117 -0.264 0.000 1.087 391 I CA -3.141 58.070 61.300 -0.150 0.000 1.017 391 I CB 1.596 39.556 38.000 -0.068 0.000 1.226 391 I HN -0.001 nan 8.210 nan 0.000 0.443 392 P HA 0.174 nan 4.420 nan 0.000 0.258 392 P C -0.645 176.619 177.300 -0.061 0.000 1.403 392 P CA 0.298 63.225 63.100 -0.287 0.000 0.826 392 P CB -0.179 31.408 31.700 -0.188 0.000 1.414 393 R N 0.199 120.722 120.500 0.037 0.000 2.534 393 R HA 0.415 4.758 4.340 0.003 0.000 0.301 393 R C -0.673 175.742 176.300 0.192 0.000 0.961 393 R CA -0.851 55.312 56.100 0.104 0.000 0.871 393 R CB 0.394 30.723 30.300 0.049 0.000 1.170 393 R HN -0.174 nan 8.270 nan 0.000 0.446 394 L N 2.817 124.109 121.223 0.114 0.000 2.467 394 L HA 0.191 4.533 4.340 0.003 0.000 0.270 394 L C 0.400 177.267 176.870 -0.004 0.000 1.205 394 L CA 0.354 55.193 54.840 -0.003 0.000 0.828 394 L CB 0.415 42.412 42.059 -0.103 0.000 1.101 394 L HN 0.694 nan 8.230 nan 0.000 0.479 395 E N 0.986 121.169 120.200 -0.028 0.000 2.442 395 E HA -0.111 4.241 4.350 0.003 0.000 0.262 395 E C -0.347 176.226 176.600 -0.044 0.000 1.004 395 E CA 0.194 56.580 56.400 -0.024 0.000 0.928 395 E CB 0.367 30.048 29.700 -0.031 0.000 0.937 395 E HN 0.335 nan 8.360 nan 0.000 0.446 396 D N 3.358 123.744 120.400 -0.024 0.000 3.057 396 D HA 0.082 4.724 4.640 0.003 0.000 0.246 396 D C -0.904 175.378 176.300 -0.031 0.000 1.238 396 D CA 0.177 54.160 54.000 -0.028 0.000 0.949 396 D CB -0.284 40.519 40.800 0.005 0.000 1.086 396 D HN 0.196 nan 8.370 nan 0.000 0.487 397 K N 0.788 121.142 120.400 -0.077 0.000 2.557 397 K HA 0.178 4.500 4.320 0.003 0.000 0.261 397 K C -1.058 175.450 176.600 -0.154 0.000 0.932 397 K CA -0.548 55.699 56.287 -0.066 0.000 0.829 397 K CB 1.050 33.543 32.500 -0.012 0.000 1.358 397 K HN -0.191 nan 8.250 nan 0.000 0.430 398 D N 2.541 122.833 120.400 -0.181 0.000 2.686 398 D HA -0.186 4.456 4.640 0.003 0.000 0.235 398 D C -0.451 175.633 176.300 -0.361 0.000 1.160 398 D CA 1.381 55.263 54.000 -0.197 0.000 0.645 398 D CB -0.873 39.907 40.800 -0.033 0.000 1.039 398 D HN 0.730 nan 8.370 nan 0.000 0.423 399 N N -0.810 117.463 118.700 -0.712 0.000 2.466 399 N HA -0.017 4.725 4.740 0.003 0.000 0.272 399 N C 0.629 175.890 175.510 -0.415 0.000 1.455 399 N CA -0.376 52.395 53.050 -0.464 0.000 0.875 399 N CB 0.084 38.381 38.487 -0.317 0.000 1.372 399 N HN 0.172 nan 8.380 nan 0.000 0.492 400 H N 0.329 119.375 119.070 -0.041 0.000 2.384 400 H HA 0.017 4.575 4.556 0.003 0.000 0.300 400 H C 1.661 176.982 175.328 -0.013 0.000 1.057 400 H CA 2.082 58.119 56.048 -0.019 0.000 1.370 400 H CB -0.213 29.544 29.762 -0.008 0.000 1.417 400 H HN 0.493 nan 8.280 nan 0.000 0.527 401 T N -0.509 114.112 114.554 0.111 0.000 2.951 401 T HA -0.006 4.347 4.350 0.003 0.000 0.268 401 T C 2.221 177.022 174.700 0.168 0.000 1.073 401 T CA 0.537 62.735 62.100 0.163 0.000 1.134 401 T CB -0.484 68.529 68.868 0.241 0.000 0.884 401 T HN 0.157 nan 8.240 nan 0.000 0.479 402 I N 1.770 122.283 120.570 -0.096 0.000 2.113 402 I HA -0.137 4.036 4.170 0.003 0.000 0.238 402 I C 2.557 178.573 176.117 -0.169 0.000 1.070 402 I CA 1.629 62.749 61.300 -0.299 0.000 1.332 402 I CB -0.516 37.140 38.000 -0.574 0.000 1.044 402 I HN 0.134 nan 8.210 nan 0.000 0.402 403 D N 1.269 121.529 120.400 -0.233 0.000 2.126 403 D HA -0.228 4.414 4.640 0.003 0.000 0.190 403 D C 2.220 178.116 176.300 -0.674 0.000 1.001 403 D CA 1.911 55.650 54.000 -0.435 0.000 0.841 403 D CB -0.341 40.278 40.800 -0.303 0.000 0.949 403 D HN 0.374 nan 8.370 nan 0.000 0.446 404 A N 0.005 122.663 122.820 -0.270 0.000 1.940 404 A HA -0.203 4.119 4.320 0.003 0.000 0.219 404 A C 2.365 179.959 177.584 0.017 0.000 1.176 404 A CA 2.376 54.376 52.037 -0.061 0.000 0.631 404 A CB -0.904 18.141 19.000 0.074 0.000 0.814 404 A HN 0.281 nan 8.150 nan 0.000 0.446 405 T N -1.013 113.609 114.554 0.113 0.000 2.821 405 T HA -0.115 4.237 4.350 0.003 0.000 0.267 405 T C 2.043 176.788 174.700 0.074 0.000 1.046 405 T CA 1.338 63.551 62.100 0.187 0.000 1.139 405 T CB -0.204 68.814 68.868 0.249 0.000 0.871 405 T HN 0.533 nan 8.240 nan 0.000 0.454 406 R N -0.326 120.131 120.500 -0.072 0.000 2.091 406 R HA -0.124 4.218 4.340 0.003 0.000 0.238 406 R C 2.140 178.420 176.300 -0.033 0.000 1.136 406 R CA 1.438 57.483 56.100 -0.092 0.000 0.959 406 R CB -0.250 29.933 30.300 -0.194 0.000 0.856 406 R HN 0.415 nan 8.270 nan 0.000 0.437 407 Y N -0.290 120.015 120.300 0.008 0.000 2.200 407 Y HA -0.030 4.522 4.550 0.004 0.000 0.290 407 Y C 2.382 178.238 175.900 -0.074 0.000 1.137 407 Y CA 0.559 58.641 58.100 -0.031 0.000 1.163 407 Y CB -1.019 37.426 38.460 -0.024 0.000 0.988 407 Y HN 0.138 nan 8.280 nan 0.000 0.518 408 A N -0.555 122.302 122.820 0.061 0.000 1.978 408 A HA -0.183 4.139 4.320 0.003 0.000 0.220 408 A C 1.606 178.961 177.584 -0.382 0.000 1.170 408 A CA 1.658 53.606 52.037 -0.149 0.000 0.636 408 A CB -1.174 17.718 19.000 -0.181 0.000 0.810 408 A HN 0.432 nan 8.150 nan 0.000 0.448 409 F N -0.302 119.513 119.950 -0.224 0.000 2.653 409 F HA 0.144 4.674 4.527 0.005 0.000 0.304 409 F C 1.880 177.393 175.800 -0.478 0.000 1.092 409 F CA 0.407 58.162 58.000 -0.408 0.000 1.279 409 F CB 0.189 38.858 39.000 -0.552 0.000 1.044 409 F HN 0.495 nan 8.300 nan 0.000 0.564 410 E N 0.303 120.405 120.200 -0.164 0.000 2.265 410 E HA -0.169 4.183 4.350 0.003 0.000 0.196 410 E C 1.583 178.068 176.600 -0.191 0.000 0.996 410 E CA 0.890 57.184 56.400 -0.178 0.000 0.832 410 E CB -0.053 29.616 29.700 -0.051 0.000 0.756 410 E HN 0.155 nan 8.360 nan 0.000 0.491 411 R N 1.058 121.460 120.500 -0.162 0.000 2.297 411 R HA 0.178 4.520 4.340 0.003 0.000 0.197 411 R C 0.016 176.243 176.300 -0.121 0.000 0.943 411 R CA 0.312 56.343 56.100 -0.116 0.000 1.038 411 R CB -0.151 30.105 30.300 -0.072 0.000 0.957 411 R HN 0.353 nan 8.270 nan 0.000 0.484 412 D N 0.000 120.276 120.400 -0.207 0.000 6.856 412 D HA 0.000 4.642 4.640 0.003 0.000 0.175 412 D CA 0.000 53.920 54.000 -0.134 0.000 0.868 412 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 412 D HN 0.000 nan 8.370 nan 0.000 0.683