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 2wbn_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 YAFERDXK 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 0.000 176.237 176.094 0.239 0.000 1.182 237 V CA 0.000 62.387 62.300 0.145 0.000 1.235 237 V CB 0.000 31.859 31.823 0.060 0.000 1.184 238 V N 4.629 124.633 119.914 0.151 0.000 2.384 238 V HA 0.568 4.690 4.120 0.003 0.000 0.287 238 V C -2.303 173.771 176.094 -0.034 0.000 1.020 238 V CA -1.370 60.949 62.300 0.033 0.000 0.850 238 V CB 1.686 33.519 31.823 0.017 0.000 0.987 238 V HN 0.378 nan 8.190 nan 0.000 0.436 239 P HA 0.423 nan 4.420 nan 0.000 0.278 239 P C -0.022 177.159 177.300 -0.198 0.000 1.258 239 P CA -0.448 62.344 63.100 -0.514 0.000 0.811 239 P CB 0.495 31.529 31.700 -1.109 0.000 1.063 240 F N -1.541 118.363 119.950 -0.077 0.000 3.074 240 F HA -0.207 4.322 4.527 0.003 0.000 0.287 240 F C 1.408 177.189 175.800 -0.031 0.000 0.932 240 F CA 0.359 58.337 58.000 -0.036 0.000 0.995 240 F CB -2.004 37.008 39.000 0.020 0.000 0.966 240 F HN 0.405 nan 8.300 nan 0.000 0.721 241 E N 0.775 121.028 120.200 0.087 0.000 2.219 241 E HA -0.256 4.096 4.350 0.003 0.000 0.198 241 E C 1.786 178.412 176.600 0.044 0.000 0.998 241 E CA 1.285 57.715 56.400 0.050 0.000 0.818 241 E CB -0.216 29.494 29.700 0.017 0.000 0.741 241 E HN 0.706 nan 8.360 nan 0.000 0.477 242 N N 1.039 119.770 118.700 0.053 0.000 2.609 242 N HA -0.110 4.632 4.740 0.003 0.000 0.190 242 N C 0.188 175.691 175.510 -0.011 0.000 1.157 242 N CA 0.388 53.443 53.050 0.008 0.000 0.918 242 N CB -0.347 38.130 38.487 -0.018 0.000 0.978 242 N HN 0.124 nan 8.380 nan 0.000 0.448 243 L N 0.397 121.632 121.223 0.020 0.000 2.367 243 L HA 0.155 4.497 4.340 0.003 0.000 0.275 243 L C 0.221 177.073 176.870 -0.030 0.000 1.129 243 L CA -0.193 54.634 54.840 -0.022 0.000 0.839 243 L CB 0.655 42.722 42.059 0.013 0.000 1.133 243 L HN 0.139 nan 8.230 nan 0.000 0.453 244 Q N 4.477 124.243 119.800 -0.057 0.000 2.413 244 Q HA 0.547 4.889 4.340 0.003 0.000 0.258 244 Q C -1.234 174.748 176.000 -0.030 0.000 1.037 244 Q CA 0.024 55.804 55.803 -0.038 0.000 0.764 244 Q CB 0.996 29.704 28.738 -0.049 0.000 1.217 244 Q HN 0.474 nan 8.270 nan 0.000 0.490 245 I N 2.830 123.393 120.570 -0.012 0.000 2.439 245 I HA 0.540 4.712 4.170 0.003 0.000 0.285 245 I C -0.724 175.396 176.117 0.005 0.000 1.021 245 I CA -0.632 60.664 61.300 -0.008 0.000 1.091 245 I CB 2.003 40.000 38.000 -0.005 0.000 1.242 245 I HN 0.547 nan 8.210 nan 0.000 0.439 246 E N 5.225 125.431 120.200 0.011 0.000 2.422 246 E HA 0.215 4.567 4.350 0.003 0.000 0.289 246 E C -1.323 175.289 176.600 0.019 0.000 0.985 246 E CA -0.659 55.751 56.400 0.016 0.000 0.812 246 E CB 1.800 31.512 29.700 0.019 0.000 1.226 246 E HN 0.543 nan 8.360 nan 0.000 0.419 247 E N 1.399 121.609 120.200 0.017 0.000 2.415 247 E HA 0.225 4.577 4.350 0.003 0.000 0.263 247 E C 0.711 177.324 176.600 0.021 0.000 0.995 247 E CA 1.209 57.619 56.400 0.018 0.000 0.915 247 E CB 0.632 30.341 29.700 0.015 0.000 0.951 247 E HN 0.845 nan 8.360 nan 0.000 0.449 248 G N 3.392 112.206 108.800 0.024 0.000 2.184 248 G HA2 -0.334 3.628 3.960 0.003 0.000 0.264 248 G HA3 -0.334 3.628 3.960 0.003 0.000 0.264 248 G C 0.733 175.656 174.900 0.038 0.000 0.975 248 G CA 0.362 45.478 45.100 0.026 0.000 0.642 248 G HN 0.672 nan 8.290 nan 0.000 0.536 249 I N 0.224 120.823 120.570 0.049 0.000 2.614 249 I HA 0.177 4.349 4.170 0.003 0.000 0.258 249 I C 0.795 176.977 176.117 0.109 0.000 1.189 249 I CA 0.889 62.232 61.300 0.071 0.000 1.462 249 I CB 0.007 38.050 38.000 0.070 0.000 1.092 249 I HN 0.275 nan 8.210 nan 0.000 0.442 250 I N 0.938 121.572 120.570 0.107 0.000 2.355 250 I HA 0.136 4.308 4.170 0.003 0.000 0.288 250 I C 0.465 176.608 176.117 0.043 0.000 0.999 250 I CA -0.576 60.801 61.300 0.127 0.000 1.163 250 I CB 1.539 39.661 38.000 0.204 0.000 1.316 250 I HN 0.043 nan 8.210 nan 0.000 0.454 251 T N -0.028 114.519 114.554 -0.011 0.000 2.874 251 T HA 0.191 4.543 4.350 0.003 0.000 0.281 251 T C 0.745 175.390 174.700 -0.091 0.000 0.994 251 T CA -0.649 61.423 62.100 -0.046 0.000 1.015 251 T CB 1.469 70.302 68.868 -0.058 0.000 1.028 251 T HN 0.426 nan 8.240 nan 0.000 0.523 252 D N 1.093 121.451 120.400 -0.070 0.000 2.149 252 D HA -0.070 4.572 4.640 0.003 0.000 0.198 252 D C 2.300 178.518 176.300 -0.136 0.000 0.990 252 D CA 1.757 55.708 54.000 -0.081 0.000 0.839 252 D CB -0.693 40.076 40.800 -0.051 0.000 0.948 252 D HN 0.758 nan 8.370 nan 0.000 0.460 253 A N 0.740 123.476 122.820 -0.140 0.000 1.902 253 A HA -0.205 4.117 4.320 0.003 0.000 0.217 253 A C 2.069 179.480 177.584 -0.287 0.000 1.181 253 A CA 1.488 53.424 52.037 -0.168 0.000 0.623 253 A CB -0.469 18.456 19.000 -0.125 0.000 0.818 253 A HN 0.220 nan 8.150 nan 0.000 0.443 254 E N -0.389 119.586 120.200 -0.375 0.000 2.051 254 E HA -0.125 4.227 4.350 0.003 0.000 0.192 254 E C 1.972 177.834 176.600 -1.231 0.000 0.991 254 E CA 1.310 57.269 56.400 -0.735 0.000 0.799 254 E CB -0.288 29.030 29.700 -0.636 0.000 0.748 254 E HN 0.379 nan 8.360 nan 0.000 0.449 255 V N 1.491 120.948 119.914 -0.762 0.000 2.392 255 V HA -0.287 3.835 4.120 0.003 0.000 0.249 255 V C 2.323 178.214 176.094 -0.337 0.000 1.059 255 V CA 1.771 63.782 62.300 -0.482 0.000 1.051 255 V CB -0.725 31.030 31.823 -0.113 0.000 0.658 255 V HN 0.319 nan 8.190 nan 0.000 0.455 256 A N 0.040 122.687 122.820 -0.289 0.000 1.933 256 A HA -0.216 4.106 4.320 0.003 0.000 0.218 256 A C 2.383 179.850 177.584 -0.195 0.000 1.175 256 A CA 1.795 53.723 52.037 -0.182 0.000 0.628 256 A CB -0.388 18.525 19.000 -0.144 0.000 0.814 256 A HN 0.564 nan 8.150 nan 0.000 0.444 257 R N -1.944 118.362 120.500 -0.322 0.000 2.173 257 R HA 0.123 4.465 4.340 0.003 0.000 0.208 257 R C -0.389 175.797 176.300 -0.190 0.000 1.035 257 R CA -0.220 55.734 56.100 -0.243 0.000 1.004 257 R CB -0.165 29.979 30.300 -0.260 0.000 0.917 257 R HN 0.410 nan 8.270 nan 0.000 0.462 258 F N 1.845 121.605 119.950 -0.317 0.000 2.612 258 F HA -0.082 4.446 4.527 0.002 0.000 0.389 258 F C 0.993 176.655 175.800 -0.231 0.000 1.055 258 F CA 0.198 57.851 58.000 -0.578 0.000 1.232 258 F CB 0.123 38.786 39.000 -0.562 0.000 1.044 258 F HN -0.063 nan 8.300 nan 0.000 0.560 259 D N 1.697 122.159 120.400 0.104 0.000 2.712 259 D HA 0.031 4.673 4.640 0.003 0.000 0.300 259 D C -0.403 176.057 176.300 0.266 0.000 1.521 259 D CA 0.037 54.145 54.000 0.180 0.000 0.790 259 D CB -0.163 40.702 40.800 0.107 0.000 1.155 259 D HN 0.378 nan 8.370 nan 0.000 0.456 260 N N 0.868 119.846 118.700 0.464 0.000 2.765 260 N HA 0.249 4.991 4.740 0.003 0.000 0.277 260 N C -1.102 174.566 175.510 0.263 0.000 1.750 260 N CA -0.274 52.951 53.050 0.293 0.000 0.827 260 N CB 0.063 38.653 38.487 0.171 0.000 1.200 260 N HN -0.035 nan 8.380 nan 0.000 0.494 261 I N 1.226 121.918 120.570 0.202 0.000 2.575 261 I HA 0.293 4.464 4.170 0.003 0.000 0.285 261 I C 0.531 176.652 176.117 0.007 0.000 1.085 261 I CA -0.044 61.333 61.300 0.128 0.000 1.403 261 I CB 0.532 38.589 38.000 0.095 0.000 1.409 261 I HN 0.010 nan 8.210 nan 0.000 0.557 262 R N 5.600 126.054 120.500 -0.077 0.000 2.575 262 R HA 0.538 4.880 4.340 0.003 0.000 0.293 262 R C -1.181 175.009 176.300 -0.183 0.000 0.983 262 R CA -0.904 55.028 56.100 -0.281 0.000 0.887 262 R CB 1.907 31.690 30.300 -0.862 0.000 1.184 262 R HN 0.602 nan 8.270 nan 0.000 0.445 263 Q N 0.430 120.134 119.800 -0.159 0.000 2.356 263 Q HA 0.709 5.051 4.340 0.003 0.000 0.270 263 Q C -0.327 175.608 176.000 -0.108 0.000 1.058 263 Q CA -0.977 54.734 55.803 -0.153 0.000 0.802 263 Q CB 3.134 31.841 28.738 -0.050 0.000 1.303 263 Q HN 0.783 nan 8.270 nan 0.000 0.444 264 G N 0.983 109.700 108.800 -0.139 0.000 2.574 264 G HA2 0.730 4.692 3.960 0.003 0.000 0.299 264 G HA3 0.730 4.692 3.960 0.003 0.000 0.299 264 G C -2.005 172.903 174.900 0.014 0.000 1.298 264 G CA -0.449 44.654 45.100 0.005 0.000 0.952 264 G HN 0.358 nan 8.290 nan 0.000 0.477 265 L N 0.853 122.152 121.223 0.126 0.000 2.516 265 L HA 0.565 4.907 4.340 0.003 0.000 0.267 265 L C -1.580 175.282 176.870 -0.014 0.000 0.957 265 L CA -0.745 54.107 54.840 0.020 0.000 0.860 265 L CB 2.262 44.272 42.059 -0.082 0.000 1.265 265 L HN 0.530 nan 8.230 nan 0.000 0.403 266 D N 3.562 123.976 120.400 0.022 0.000 2.217 266 D HA 0.243 4.885 4.640 0.003 0.000 0.243 266 D C 0.319 176.569 176.300 -0.084 0.000 1.054 266 D CA -0.251 53.801 54.000 0.087 0.000 0.838 266 D CB 1.250 42.197 40.800 0.245 0.000 1.162 266 D HN 0.564 nan 8.370 nan 0.000 0.472 267 F N 1.931 121.966 119.950 0.142 0.000 2.710 267 F HA 0.175 4.703 4.527 0.002 0.000 0.298 267 F C 1.742 177.590 175.800 0.080 0.000 1.137 267 F CA 0.823 58.880 58.000 0.096 0.000 1.444 267 F CB 0.148 39.192 39.000 0.073 0.000 1.111 267 F HN 0.628 nan 8.300 nan 0.000 0.580 268 G N 0.175 109.114 108.800 0.232 0.000 2.787 268 G HA2 -0.169 3.793 3.960 0.003 0.000 0.685 268 G HA3 -0.169 3.793 3.960 0.003 0.000 0.685 268 G C -1.590 173.477 174.900 0.278 0.000 1.437 268 G CA -0.471 44.724 45.100 0.158 0.000 0.872 268 G HN 0.307 nan 8.290 nan 0.000 0.566 269 Y N 0.270 120.603 120.300 0.055 0.000 2.393 269 Y HA 0.555 5.107 4.550 0.003 0.000 0.320 269 Y C 0.868 176.795 175.900 0.045 0.000 1.241 269 Y CA 1.423 59.559 58.100 0.060 0.000 1.122 269 Y CB 0.899 39.405 38.460 0.078 0.000 1.322 269 Y HN 2.756 nan 8.280 nan 0.000 0.441 270 G N 5.912 114.429 108.800 -0.472 0.000 2.583 270 G HA2 -0.299 3.663 3.960 0.003 0.000 0.292 270 G HA3 -0.299 3.663 3.960 0.003 0.000 0.292 270 G C -1.517 173.305 174.900 -0.129 0.000 1.203 270 G CA 0.182 45.062 45.100 -0.366 0.000 0.987 270 G HN 0.777 nan 8.290 nan 0.000 0.554 271 P HA 0.199 nan 4.420 nan 0.000 0.236 271 P C -0.116 177.213 177.300 0.049 0.000 1.177 271 P CA 0.787 63.891 63.100 0.005 0.000 0.773 271 P CB -0.036 31.670 31.700 0.010 0.000 0.878 272 D N 2.705 123.090 120.400 -0.026 0.000 2.389 272 D HA 0.145 4.787 4.640 0.003 0.000 0.247 272 D C -2.001 174.134 176.300 -0.275 0.000 1.128 272 D CA -1.389 52.496 54.000 -0.191 0.000 0.884 272 D CB 0.182 40.927 40.800 -0.091 0.000 1.194 272 D HN 0.235 nan 8.370 nan 0.000 0.441 273 P HA 0.165 nan 4.420 nan 0.000 0.279 273 P C -0.204 176.943 177.300 -0.254 0.000 1.252 273 P CA -0.738 62.033 63.100 -0.548 0.000 0.811 273 P CB 0.907 32.015 31.700 -0.987 0.000 1.035 274 L N 1.431 122.579 121.223 -0.125 0.000 2.453 274 L HA 0.416 4.758 4.340 0.003 0.000 0.272 274 L C -0.349 176.492 176.870 -0.048 0.000 1.182 274 L CA 0.032 54.857 54.840 -0.025 0.000 0.858 274 L CB -0.044 42.034 42.059 0.032 0.000 1.120 274 L HN 0.472 nan 8.230 nan 0.000 0.474 275 A N 5.742 128.566 122.820 0.007 0.000 2.411 275 A HA 0.451 4.773 4.320 0.003 0.000 0.285 275 A C -1.213 176.425 177.584 0.091 0.000 1.129 275 A CA -0.449 51.612 52.037 0.041 0.000 0.736 275 A CB 0.599 19.637 19.000 0.064 0.000 1.186 275 A HN 0.660 nan 8.150 nan 0.000 0.445 276 F N 4.201 124.132 119.950 -0.031 0.000 2.408 276 F HA 0.638 5.166 4.527 0.002 0.000 0.344 276 F C -0.057 175.765 175.800 0.036 0.000 1.112 276 F CA -0.493 57.513 58.000 0.010 0.000 1.096 276 F CB 1.639 40.660 39.000 0.034 0.000 1.129 276 F HN 0.603 nan 8.300 nan 0.000 0.486 277 V N 4.687 124.158 119.914 -0.738 0.000 2.823 277 V HA 0.684 4.805 4.120 0.003 0.000 0.312 277 V C -1.203 174.398 176.094 -0.821 0.000 1.072 277 V CA -0.998 60.960 62.300 -0.569 0.000 0.937 277 V CB 1.809 33.597 31.823 -0.058 0.000 1.013 277 V HN 0.966 nan 8.190 nan 0.000 0.430 278 R N 2.920 123.052 120.500 -0.613 0.000 2.513 278 R HA 0.620 4.962 4.340 0.003 0.000 0.301 278 R C -2.164 173.934 176.300 -0.337 0.000 0.968 278 R CA -0.406 55.450 56.100 -0.407 0.000 0.872 278 R CB 1.694 31.737 30.300 -0.428 0.000 1.177 278 R HN 0.862 nan 8.270 nan 0.000 0.444 279 W N 1.489 122.719 121.300 -0.116 0.000 2.882 279 W HA 0.330 4.992 4.660 0.002 0.000 0.345 279 W C -0.386 176.164 176.519 0.052 0.000 1.125 279 W CA -0.692 56.661 57.345 0.013 0.000 1.167 279 W CB 1.270 30.824 29.460 0.157 0.000 1.431 279 W HN 0.560 nan 8.180 nan 0.000 0.543 280 H N 0.689 119.896 119.070 0.227 0.000 2.492 280 H HA 0.386 4.944 4.556 0.003 0.000 0.345 280 H C -1.669 173.855 175.328 0.327 0.000 1.136 280 H CA -0.885 55.205 56.048 0.070 0.000 1.202 280 H CB 1.076 30.497 29.762 -0.568 0.000 1.524 280 H HN 0.339 nan 8.280 nan 0.000 0.506 281 Y N 4.302 124.254 120.300 -0.579 0.000 2.345 281 Y HA 0.239 4.791 4.550 0.002 0.000 0.331 281 Y C -0.964 174.656 175.900 -0.467 0.000 0.959 281 Y CA -1.542 56.409 58.100 -0.249 0.000 1.204 281 Y CB 0.903 39.444 38.460 0.136 0.000 1.135 281 Y HN 0.719 nan 8.280 nan 0.000 0.477 282 D N 5.964 126.204 120.400 -0.267 0.000 2.441 282 D HA 0.109 4.751 4.640 0.003 0.000 0.221 282 D C 0.919 176.965 176.300 -0.423 0.000 1.156 282 D CA 0.039 53.912 54.000 -0.212 0.000 0.896 282 D CB 0.880 41.764 40.800 0.139 0.000 1.028 282 D HN 0.781 nan 8.370 nan 0.000 0.509 283 K N 3.244 123.212 120.400 -0.721 0.000 2.057 283 K HA -0.122 4.200 4.320 0.003 0.000 0.207 283 K C 1.693 178.148 176.600 -0.241 0.000 1.049 283 K CA 0.898 56.767 56.287 -0.697 0.000 0.931 283 K CB 0.316 32.479 32.500 -0.561 0.000 0.714 283 K HN 0.265 nan 8.250 nan 0.000 0.440 284 R N 0.435 120.845 120.500 -0.149 0.000 2.096 284 R HA -0.083 4.259 4.340 0.003 0.000 0.235 284 R C 1.935 178.208 176.300 -0.046 0.000 1.127 284 R CA 1.550 57.611 56.100 -0.064 0.000 0.968 284 R CB -0.072 30.210 30.300 -0.031 0.000 0.861 284 R HN 0.158 nan 8.270 nan 0.000 0.440 285 K N 0.112 120.487 120.400 -0.042 0.000 2.393 285 K HA 0.070 4.392 4.320 0.003 0.000 0.193 285 K C -0.077 176.491 176.600 -0.054 0.000 1.026 285 K CA -0.003 56.269 56.287 -0.024 0.000 1.064 285 K CB 0.136 32.648 32.500 0.020 0.000 0.833 285 K HN 0.101 nan 8.250 nan 0.000 0.521 286 N N 1.688 120.345 118.700 -0.071 0.000 2.738 286 N HA -0.175 4.567 4.740 0.003 0.000 0.249 286 N C -1.278 174.162 175.510 -0.117 0.000 1.047 286 N CA 0.627 53.628 53.050 -0.081 0.000 0.707 286 N CB -0.546 37.870 38.487 -0.119 0.000 0.937 286 N HN 0.208 nan 8.380 nan 0.000 0.545 287 R N 0.232 120.685 120.500 -0.077 0.000 2.807 287 R HA 0.741 5.083 4.340 0.003 0.000 0.276 287 R C -0.138 176.097 176.300 -0.108 0.000 0.979 287 R CA -1.000 54.996 56.100 -0.174 0.000 0.928 287 R CB 1.675 31.826 30.300 -0.248 0.000 1.191 287 R HN 0.302 nan 8.270 nan 0.000 0.471 288 I N -1.551 118.862 120.570 -0.262 0.000 2.689 288 I HA 0.555 4.726 4.170 0.003 0.000 0.299 288 I C -1.435 174.635 176.117 -0.077 0.000 1.059 288 I CA -1.054 60.191 61.300 -0.091 0.000 1.055 288 I CB 1.888 39.669 38.000 -0.364 0.000 1.243 288 I HN 0.466 nan 8.210 nan 0.000 0.425 289 Y N 3.601 124.056 120.300 0.258 0.000 2.338 289 Y HA 0.678 5.230 4.550 0.003 0.000 0.333 289 Y C 0.328 176.293 175.900 0.108 0.000 0.968 289 Y CA -0.820 57.358 58.100 0.130 0.000 1.123 289 Y CB 2.203 40.548 38.460 -0.192 0.000 1.165 289 Y HN 0.800 nan 8.280 nan 0.000 0.452 290 A N 4.187 126.924 122.820 -0.139 0.000 2.409 290 A HA 0.412 4.734 4.320 0.003 0.000 0.267 290 A C 0.526 177.922 177.584 -0.315 0.000 1.127 290 A CA 0.037 51.578 52.037 -0.827 0.000 0.795 290 A CB -0.003 18.320 19.000 -1.129 0.000 1.061 290 A HN 0.988 nan 8.150 nan 0.000 0.502 291 I N 0.457 120.850 120.570 -0.296 0.000 2.947 291 I HA 0.165 4.337 4.170 0.003 0.000 0.263 291 I C 0.396 176.481 176.117 -0.054 0.000 1.130 291 I CA 0.507 61.772 61.300 -0.057 0.000 1.448 291 I CB 0.293 38.298 38.000 0.009 0.000 1.222 291 I HN 0.594 nan 8.210 nan 0.000 0.453 292 D N -0.097 120.225 120.400 -0.129 0.000 2.665 292 D HA 0.333 4.975 4.640 0.003 0.000 0.287 292 D C -1.612 174.689 176.300 0.001 0.000 1.266 292 D CA -0.316 53.716 54.000 0.054 0.000 0.830 292 D CB 1.927 42.914 40.800 0.312 0.000 1.356 292 D HN 0.277 nan 8.370 nan 0.000 0.437 293 E N -0.049 120.251 120.200 0.166 0.000 2.423 293 E HA 0.583 4.935 4.350 0.003 0.000 0.280 293 E C -1.849 174.794 176.600 0.071 0.000 1.030 293 E CA -0.970 55.493 56.400 0.105 0.000 0.812 293 E CB 1.930 31.616 29.700 -0.024 0.000 1.313 293 E HN 0.196 nan 8.360 nan 0.000 0.456 294 L N 1.499 122.738 121.223 0.025 0.000 2.476 294 L HA 0.499 4.841 4.340 0.003 0.000 0.269 294 L C -1.950 174.871 176.870 -0.082 0.000 0.965 294 L CA -0.562 54.138 54.840 -0.233 0.000 0.845 294 L CB 2.019 43.729 42.059 -0.582 0.000 1.259 294 L HN 0.555 nan 8.230 nan 0.000 0.403 295 V N 3.842 123.701 119.914 -0.090 0.000 2.409 295 V HA 0.606 4.728 4.120 0.003 0.000 0.291 295 V C -1.107 174.931 176.094 -0.094 0.000 1.020 295 V CA -0.439 61.815 62.300 -0.076 0.000 0.848 295 V CB 1.636 33.437 31.823 -0.036 0.000 0.990 295 V HN 0.725 nan 8.190 nan 0.000 0.430 296 D N 1.752 122.071 120.400 -0.134 0.000 2.736 296 D HA 0.377 5.019 4.640 0.003 0.000 0.243 296 D C 0.423 176.636 176.300 -0.146 0.000 1.304 296 D CA -0.429 53.519 54.000 -0.087 0.000 0.934 296 D CB 1.485 42.250 40.800 -0.059 0.000 1.382 296 D HN 0.572 nan 8.370 nan 0.000 0.571 297 H N 1.644 120.694 119.070 -0.032 0.000 2.495 297 H HA 0.136 4.694 4.556 0.004 0.000 0.287 297 H C 0.242 175.557 175.328 -0.021 0.000 1.033 297 H CA 0.893 56.918 56.048 -0.037 0.000 1.307 297 H CB 0.456 30.195 29.762 -0.039 0.000 1.401 297 H HN 0.037 nan 8.280 nan 0.000 0.555 298 K N 1.503 121.953 120.400 0.082 0.000 2.291 298 K HA 0.220 4.541 4.320 0.003 0.000 0.242 298 K C -0.933 175.684 176.600 0.029 0.000 1.098 298 K CA -0.337 55.979 56.287 0.049 0.000 1.036 298 K CB 1.587 34.112 32.500 0.041 0.000 1.655 298 K HN -0.054 nan 8.250 nan 0.000 0.432 299 V N 2.021 121.954 119.914 0.032 0.000 2.485 299 V HA 0.005 4.127 4.120 0.003 0.000 0.287 299 V C 0.385 176.501 176.094 0.037 0.000 1.022 299 V CA 0.116 62.440 62.300 0.039 0.000 1.067 299 V CB 0.984 32.848 31.823 0.068 0.000 0.967 299 V HN 0.597 nan 8.190 nan 0.000 0.479 300 S N 5.003 120.718 115.700 0.025 0.000 2.707 300 S HA 0.507 4.979 4.470 0.003 0.000 0.303 300 S C 0.605 175.197 174.600 -0.012 0.000 1.132 300 S CA -0.782 57.422 58.200 0.006 0.000 1.046 300 S CB 1.168 64.362 63.200 -0.010 0.000 1.004 300 S HN 0.579 nan 8.310 nan 0.000 0.483 301 L N 4.362 125.574 121.223 -0.018 0.000 2.093 301 L HA -0.022 4.320 4.340 0.003 0.000 0.208 301 L C 2.597 179.240 176.870 -0.378 0.000 1.085 301 L CA 1.124 55.913 54.840 -0.086 0.000 0.755 301 L CB -0.393 41.678 42.059 0.020 0.000 0.904 301 L HN 0.692 nan 8.230 nan 0.000 0.435 302 K N 0.882 121.037 120.400 -0.409 0.000 2.032 302 K HA -0.260 4.062 4.320 0.003 0.000 0.209 302 K C 2.349 178.831 176.600 -0.197 0.000 1.048 302 K CA 1.693 57.736 56.287 -0.408 0.000 0.927 302 K CB -0.111 32.312 32.500 -0.129 0.000 0.712 302 K HN 0.078 nan 8.250 nan 0.000 0.441 303 R N -0.187 120.250 120.500 -0.105 0.000 2.096 303 R HA -0.098 4.243 4.340 0.003 0.000 0.235 303 R C 1.757 178.039 176.300 -0.030 0.000 1.127 303 R CA 1.999 58.072 56.100 -0.045 0.000 0.968 303 R CB -0.249 30.034 30.300 -0.029 0.000 0.861 303 R HN 0.258 nan 8.270 nan 0.000 0.440 304 T N 0.424 114.943 114.554 -0.058 0.000 2.737 304 T HA -0.043 4.308 4.350 0.003 0.000 0.265 304 T C 1.840 176.516 174.700 -0.039 0.000 1.038 304 T CA 1.269 63.344 62.100 -0.042 0.000 1.144 304 T CB -0.277 68.577 68.868 -0.023 0.000 0.866 304 T HN 0.438 nan 8.240 nan 0.000 0.434 305 A N 2.088 124.858 122.820 -0.085 0.000 1.902 305 A HA -0.157 4.165 4.320 0.003 0.000 0.217 305 A C 2.082 179.639 177.584 -0.045 0.000 1.181 305 A CA 1.800 53.801 52.037 -0.060 0.000 0.623 305 A CB -0.749 18.214 19.000 -0.062 0.000 0.818 305 A HN 0.344 nan 8.150 nan 0.000 0.443 306 D N -1.001 119.375 120.400 -0.040 0.000 2.123 306 D HA -0.164 4.478 4.640 0.003 0.000 0.196 306 D C 1.575 177.859 176.300 -0.027 0.000 0.992 306 D CA 1.415 55.400 54.000 -0.025 0.000 0.833 306 D CB -0.480 40.315 40.800 -0.009 0.000 0.954 306 D HN 0.497 nan 8.370 nan 0.000 0.455 307 F N 1.117 120.985 119.950 -0.137 0.000 2.134 307 F HA -0.192 4.337 4.527 0.004 0.000 0.299 307 F C 2.163 177.829 175.800 -0.224 0.000 1.097 307 F CA 1.002 58.906 58.000 -0.160 0.000 1.264 307 F CB -0.271 38.642 39.000 -0.145 0.000 1.001 307 F HN -0.202 nan 8.300 nan 0.000 0.479 308 V N 1.036 120.821 119.914 -0.214 0.000 2.295 308 V HA -0.276 3.846 4.120 0.003 0.000 0.246 308 V C 2.587 178.516 176.094 -0.275 0.000 1.049 308 V CA 2.216 64.349 62.300 -0.278 0.000 1.024 308 V CB -0.644 31.077 31.823 -0.169 0.000 0.648 308 V HN 0.269 nan 8.190 nan 0.000 0.447 309 R N -0.149 120.244 120.500 -0.179 0.000 2.070 309 R HA -0.188 4.154 4.340 0.003 0.000 0.233 309 R C 2.505 178.672 176.300 -0.222 0.000 1.137 309 R CA 1.689 57.700 56.100 -0.148 0.000 0.945 309 R CB -0.423 29.830 30.300 -0.079 0.000 0.845 309 R HN 0.404 nan 8.270 nan 0.000 0.430 310 K N 0.588 120.833 120.400 -0.259 0.000 2.074 310 K HA -0.150 4.172 4.320 0.003 0.000 0.209 310 K C 1.255 177.619 176.600 -0.393 0.000 1.048 310 K CA 1.448 57.571 56.287 -0.274 0.000 0.926 310 K CB -0.043 32.311 32.500 -0.244 0.000 0.713 310 K HN 0.206 nan 8.250 nan 0.000 0.444 311 N N 0.988 119.283 118.700 -0.673 0.000 2.398 311 N HA -0.016 4.726 4.740 0.003 0.000 0.188 311 N C -0.596 174.488 175.510 -0.710 0.000 1.122 311 N CA 0.322 52.827 53.050 -0.909 0.000 0.866 311 N CB 0.398 37.793 38.487 -1.820 0.000 0.970 311 N HN 0.167 nan 8.380 nan 0.000 0.462 312 K N 0.163 120.326 120.400 -0.396 0.000 3.077 312 K HA -0.194 4.127 4.320 0.003 0.000 0.264 312 K C -0.559 176.057 176.600 0.026 0.000 1.008 312 K CA 0.424 56.621 56.287 -0.150 0.000 0.740 312 K CB -1.642 30.807 32.500 -0.085 0.000 1.273 312 K HN 0.260 nan 8.250 nan 0.000 0.477 313 Y N 0.150 120.413 120.300 -0.061 0.000 2.461 313 Y HA 0.042 4.593 4.550 0.002 0.000 0.277 313 Y C 1.556 177.477 175.900 0.035 0.000 1.182 313 Y CA 0.087 58.196 58.100 0.014 0.000 1.276 313 Y CB -0.036 38.453 38.460 0.047 0.000 1.087 313 Y HN 0.260 nan 8.280 nan 0.000 0.519 314 E N -0.537 119.742 120.200 0.132 0.000 2.274 314 E HA -0.108 4.244 4.350 0.003 0.000 0.194 314 E C 1.942 178.598 176.600 0.093 0.000 0.996 314 E CA 1.211 57.666 56.400 0.090 0.000 0.840 314 E CB -0.104 29.620 29.700 0.040 0.000 0.772 314 E HN 0.310 nan 8.360 nan 0.000 0.491 315 S N 0.319 116.077 115.700 0.097 0.000 2.527 315 S HA 0.247 4.719 4.470 0.003 0.000 0.222 315 S C 0.925 175.576 174.600 0.085 0.000 0.985 315 S CA -0.098 58.149 58.200 0.079 0.000 0.921 315 S CB 0.256 63.498 63.200 0.069 0.000 0.772 315 S HN 0.233 nan 8.310 nan 0.000 0.529 316 A N 1.710 124.595 122.820 0.108 0.000 2.312 316 A HA 0.681 5.003 4.320 0.003 0.000 0.328 316 A C 0.153 177.793 177.584 0.094 0.000 1.158 316 A CA -0.937 51.155 52.037 0.092 0.000 0.821 316 A CB 0.642 19.696 19.000 0.090 0.000 1.170 316 A HN 0.446 nan 8.150 nan 0.000 0.490 317 R N 1.197 121.736 120.500 0.064 0.000 2.590 317 R HA 0.349 4.691 4.340 0.003 0.000 0.274 317 R C -1.042 175.302 176.300 0.073 0.000 1.061 317 R CA 0.250 56.385 56.100 0.059 0.000 1.081 317 R CB 0.092 30.409 30.300 0.027 0.000 0.984 317 R HN 0.619 nan 8.270 nan 0.000 0.448 318 I N 6.015 126.644 120.570 0.099 0.000 2.362 318 I HA 0.261 4.433 4.170 0.003 0.000 0.289 318 I C -0.157 176.002 176.117 0.071 0.000 0.994 318 I CA -0.584 60.789 61.300 0.122 0.000 1.158 318 I CB 1.666 39.796 38.000 0.217 0.000 1.315 318 I HN 0.499 nan 8.210 nan 0.000 0.451 319 I N 5.954 126.548 120.570 0.039 0.000 2.325 319 I HA 0.513 4.685 4.170 0.003 0.000 0.291 319 I C 0.342 176.470 176.117 0.019 0.000 1.019 319 I CA -0.190 61.120 61.300 0.018 0.000 1.302 319 I CB 1.296 39.297 38.000 0.001 0.000 1.401 319 I HN 0.603 nan 8.210 nan 0.000 0.485 320 A N 4.571 127.367 122.820 -0.040 0.000 2.350 320 A HA 0.357 4.679 4.320 0.003 0.000 0.324 320 A C -0.442 176.975 177.584 -0.278 0.000 1.118 320 A CA -0.685 51.280 52.037 -0.121 0.000 0.783 320 A CB 1.073 20.068 19.000 -0.008 0.000 1.236 320 A HN 0.741 nan 8.150 nan 0.000 0.457 321 D N 2.049 122.155 120.400 -0.489 0.000 3.167 321 D HA -0.089 4.553 4.640 0.003 0.000 0.232 321 D C 1.383 177.658 176.300 -0.042 0.000 1.231 321 D CA 1.182 54.927 54.000 -0.425 0.000 0.845 321 D CB 0.364 41.133 40.800 -0.052 0.000 1.157 321 D HN 0.533 nan 8.370 nan 0.000 0.576 322 S N 1.484 117.092 115.700 -0.154 0.000 2.603 322 S HA -0.109 4.363 4.470 0.003 0.000 0.220 322 S C 1.773 176.354 174.600 -0.032 0.000 0.967 322 S CA 0.427 58.594 58.200 -0.056 0.000 0.920 322 S CB -0.263 62.886 63.200 -0.085 0.000 0.773 322 S HN 0.425 nan 8.310 nan 0.000 0.529 323 S N 1.164 116.850 115.700 -0.023 0.000 2.515 323 S HA 0.054 4.526 4.470 0.003 0.000 0.231 323 S C 0.573 175.135 174.600 -0.063 0.000 0.987 323 S CA 0.056 58.229 58.200 -0.045 0.000 0.936 323 S CB -0.404 62.760 63.200 -0.060 0.000 0.766 323 S HN 0.661 nan 8.310 nan 0.000 0.528 324 E N 2.032 122.201 120.200 -0.052 0.000 3.406 324 E HA 0.202 4.554 4.350 0.003 0.000 0.210 324 E C -2.084 174.392 176.600 -0.206 0.000 1.167 324 E CA -2.018 54.268 56.400 -0.191 0.000 1.132 324 E CB 1.235 30.690 29.700 -0.409 0.000 1.309 324 E HN 0.393 nan 8.360 nan 0.000 0.424 325 P HA -0.170 nan 4.420 nan 0.000 0.218 325 P C 1.054 178.295 177.300 -0.099 0.000 1.148 325 P CA 0.952 64.005 63.100 -0.078 0.000 0.822 325 P CB 0.359 32.026 31.700 -0.054 0.000 0.784 326 R N -0.458 119.966 120.500 -0.127 0.000 2.200 326 R HA 0.149 4.491 4.340 0.003 0.000 0.208 326 R C 2.342 178.549 176.300 -0.154 0.000 1.033 326 R CA 0.557 56.591 56.100 -0.110 0.000 1.000 326 R CB -1.515 28.733 30.300 -0.087 0.000 0.906 326 R HN 0.214 nan 8.270 nan 0.000 0.462 327 S N 1.353 116.871 115.700 -0.304 0.000 2.368 327 S HA 0.021 4.493 4.470 0.003 0.000 0.224 327 S C 2.060 176.512 174.600 -0.247 0.000 1.029 327 S CA 0.736 58.670 58.200 -0.444 0.000 0.988 327 S CB -0.121 62.391 63.200 -1.145 0.000 0.838 327 S HN 0.175 nan 8.310 nan 0.000 0.462 328 I N 1.919 122.388 120.570 -0.169 0.000 2.163 328 I HA -0.229 3.943 4.170 0.003 0.000 0.243 328 I C 2.107 178.254 176.117 0.051 0.000 1.085 328 I CA 1.257 62.607 61.300 0.084 0.000 1.347 328 I CB -0.504 37.559 38.000 0.105 0.000 1.044 328 I HN 0.177 nan 8.210 nan 0.000 0.408 329 D N 1.141 121.539 120.400 -0.003 0.000 2.104 329 D HA -0.192 4.450 4.640 0.003 0.000 0.194 329 D C 2.253 178.552 176.300 -0.001 0.000 0.994 329 D CA 1.732 55.729 54.000 -0.005 0.000 0.830 329 D CB -0.331 40.453 40.800 -0.026 0.000 0.959 329 D HN 0.366 nan 8.370 nan 0.000 0.452 330 A N 0.853 123.669 122.820 -0.008 0.000 1.873 330 A HA -0.183 4.139 4.320 0.003 0.000 0.218 330 A C 2.461 180.093 177.584 0.079 0.000 1.193 330 A CA 1.247 53.285 52.037 0.002 0.000 0.629 330 A CB -0.969 18.050 19.000 0.033 0.000 0.826 330 A HN 0.240 nan 8.150 nan 0.000 0.447 331 L N -1.128 120.208 121.223 0.188 0.000 2.083 331 L HA -0.214 4.128 4.340 0.003 0.000 0.209 331 L C 2.685 179.649 176.870 0.157 0.000 1.083 331 L CA 1.748 56.747 54.840 0.265 0.000 0.752 331 L CB -0.368 41.840 42.059 0.249 0.000 0.899 331 L HN 0.410 nan 8.230 nan 0.000 0.433 332 K N -0.043 120.414 120.400 0.094 0.000 1.991 332 K HA -0.090 4.232 4.320 0.003 0.000 0.207 332 K C 1.981 178.592 176.600 0.019 0.000 1.045 332 K CA 1.216 57.536 56.287 0.057 0.000 0.937 332 K CB -0.043 32.483 32.500 0.043 0.000 0.720 332 K HN 0.216 nan 8.250 nan 0.000 0.438 333 L N -0.153 121.062 121.223 -0.013 0.000 2.375 333 L HA 0.029 4.371 4.340 0.003 0.000 0.215 333 L C 2.262 179.078 176.870 -0.090 0.000 1.108 333 L CA 0.631 55.447 54.840 -0.039 0.000 0.830 333 L CB -0.035 42.002 42.059 -0.038 0.000 0.959 333 L HN 0.255 nan 8.230 nan 0.000 0.457 334 E N -0.778 119.317 120.200 -0.176 0.000 2.201 334 E HA -0.052 4.300 4.350 0.003 0.000 0.193 334 E C 1.370 177.720 176.600 -0.417 0.000 0.957 334 E CA 0.259 56.442 56.400 -0.361 0.000 0.858 334 E CB 0.482 29.830 29.700 -0.587 0.000 0.816 334 E HN 0.506 nan 8.360 nan 0.000 0.475 335 H N -1.301 117.780 119.070 0.018 0.000 2.755 335 H HA 0.244 4.802 4.556 0.003 0.000 0.273 335 H C 0.921 176.260 175.328 0.018 0.000 1.055 335 H CA 0.679 56.738 56.048 0.019 0.000 1.191 335 H CB 1.406 31.185 29.762 0.029 0.000 1.536 335 H HN 0.320 nan 8.280 nan 0.000 0.529 336 G N 1.929 110.779 108.800 0.083 0.000 2.179 336 G HA2 -0.250 3.712 3.960 0.003 0.000 0.257 336 G HA3 -0.250 3.712 3.960 0.003 0.000 0.257 336 G C 0.162 175.103 174.900 0.067 0.000 1.010 336 G CA 0.034 45.169 45.100 0.058 0.000 0.736 336 G HN 0.252 nan 8.290 nan 0.000 0.513 337 I N 1.514 122.138 120.570 0.091 0.000 2.256 337 I HA 0.155 4.327 4.170 0.003 0.000 0.294 337 I C 1.033 177.197 176.117 0.078 0.000 1.127 337 I CA -0.505 60.846 61.300 0.085 0.000 1.247 337 I CB 0.122 38.184 38.000 0.104 0.000 1.460 337 I HN 0.024 nan 8.210 nan 0.000 0.511 338 N N 4.720 123.457 118.700 0.061 0.000 2.216 338 N HA -0.047 4.695 4.740 0.003 0.000 0.183 338 N C 0.971 176.514 175.510 0.054 0.000 1.017 338 N CA 0.926 54.007 53.050 0.050 0.000 0.861 338 N CB 0.150 38.661 38.487 0.039 0.000 0.986 338 N HN 0.475 nan 8.380 nan 0.000 0.428 339 R N 0.733 121.270 120.500 0.062 0.000 3.732 339 R HA 0.278 4.620 4.340 0.003 0.000 0.258 339 R C -0.128 176.217 176.300 0.075 0.000 1.661 339 R CA -0.140 55.997 56.100 0.061 0.000 1.424 339 R CB -0.205 30.132 30.300 0.062 0.000 1.308 339 R HN 0.195 nan 8.270 nan 0.000 0.634 340 I N 1.148 121.766 120.570 0.080 0.000 2.377 340 I HA 0.174 4.346 4.170 0.003 0.000 0.293 340 I C -0.338 175.821 176.117 0.071 0.000 0.987 340 I CA -0.477 60.879 61.300 0.093 0.000 1.185 340 I CB 0.945 39.022 38.000 0.128 0.000 1.341 340 I HN 0.287 nan 8.210 nan 0.000 0.455 341 E N 5.687 125.922 120.200 0.058 0.000 2.367 341 E HA 0.567 4.919 4.350 0.003 0.000 0.273 341 E C -0.763 175.852 176.600 0.026 0.000 0.903 341 E CA -1.197 55.226 56.400 0.038 0.000 0.764 341 E CB 1.513 31.224 29.700 0.019 0.000 1.252 341 E HN 0.655 nan 8.360 nan 0.000 0.446 342 G N 0.718 109.527 108.800 0.015 0.000 2.432 342 G HA2 0.369 4.331 3.960 0.003 0.000 0.239 342 G HA3 0.369 4.331 3.960 0.003 0.000 0.239 342 G C 0.206 175.075 174.900 -0.051 0.000 1.291 342 G CA -0.077 45.016 45.100 -0.012 0.000 0.863 342 G HN 0.667 nan 8.290 nan 0.000 0.560 343 A N 2.265 125.017 122.820 -0.114 0.000 2.548 343 A HA 0.206 4.528 4.320 0.003 0.000 0.247 343 A C 1.454 178.988 177.584 -0.084 0.000 1.067 343 A CA 0.229 52.193 52.037 -0.122 0.000 0.757 343 A CB 0.280 19.134 19.000 -0.244 0.000 0.996 343 A HN 0.818 nan 8.150 nan 0.000 0.504 344 K N 1.634 121.998 120.400 -0.059 0.000 2.155 344 K HA -0.049 4.273 4.320 0.003 0.000 0.203 344 K C 0.508 177.078 176.600 -0.051 0.000 1.052 344 K CA 0.927 57.184 56.287 -0.050 0.000 0.948 344 K CB -0.024 32.448 32.500 -0.046 0.000 0.728 344 K HN 0.661 nan 8.250 nan 0.000 0.448 345 K N 0.633 121.002 120.400 -0.050 0.000 2.258 345 K HA 0.124 4.446 4.320 0.003 0.000 0.264 345 K C 0.460 177.043 176.600 -0.029 0.000 1.007 345 K CA -0.343 55.918 56.287 -0.044 0.000 0.941 345 K CB 1.229 33.702 32.500 -0.045 0.000 0.966 345 K HN 0.093 nan 8.250 nan 0.000 0.480 346 G N 1.125 109.912 108.800 -0.022 0.000 2.642 346 G HA2 0.240 4.202 3.960 0.003 0.000 0.291 346 G HA3 0.240 4.202 3.960 0.003 0.000 0.291 346 G C -1.916 172.992 174.900 0.012 0.000 1.345 346 G CA -1.039 44.054 45.100 -0.011 0.000 1.043 346 G HN 0.324 nan 8.290 nan 0.000 0.528 347 P HA 0.020 nan 4.420 nan 0.000 0.220 347 P C 0.773 178.093 177.300 0.033 0.000 1.148 347 P CA 0.799 63.919 63.100 0.032 0.000 0.803 347 P CB 0.273 31.987 31.700 0.022 0.000 0.782 348 D N -1.122 119.290 120.400 0.020 0.000 2.363 348 D HA -0.042 4.599 4.640 0.003 0.000 0.226 348 D C 1.491 177.807 176.300 0.027 0.000 1.020 348 D CA 0.788 54.800 54.000 0.021 0.000 0.892 348 D CB -0.258 40.548 40.800 0.011 0.000 0.900 348 D HN 0.276 nan 8.370 nan 0.000 0.531 349 S N -1.020 114.694 115.700 0.024 0.000 2.575 349 S HA 0.032 4.503 4.470 0.003 0.000 0.215 349 S C 1.933 176.579 174.600 0.077 0.000 0.966 349 S CA -0.187 58.026 58.200 0.022 0.000 0.911 349 S CB 0.122 63.309 63.200 -0.022 0.000 0.780 349 S HN -0.015 nan 8.310 nan 0.000 0.514 350 V N 2.486 122.445 119.914 0.076 0.000 2.233 350 V HA -0.220 3.902 4.120 0.003 0.000 0.247 350 V C 2.849 178.997 176.094 0.090 0.000 1.050 350 V CA 2.433 64.782 62.300 0.080 0.000 1.010 350 V CB -0.788 31.074 31.823 0.066 0.000 0.637 350 V HN 0.693 nan 8.190 nan 0.000 0.444 351 E N -0.400 119.851 120.200 0.085 0.000 2.051 351 E HA -0.326 4.025 4.350 0.003 0.000 0.192 351 E C 2.179 178.841 176.600 0.103 0.000 0.991 351 E CA 1.927 58.372 56.400 0.075 0.000 0.799 351 E CB -0.316 29.415 29.700 0.050 0.000 0.748 351 E HN 0.801 nan 8.360 nan 0.000 0.449 352 H N -0.755 118.336 119.070 0.036 0.000 2.289 352 H HA -0.128 4.430 4.556 0.003 0.000 0.294 352 H C 1.961 177.340 175.328 0.085 0.000 1.095 352 H CA 2.324 58.403 56.048 0.051 0.000 1.256 352 H CB -0.453 29.328 29.762 0.032 0.000 1.359 352 H HN 0.286 nan 8.280 nan 0.000 0.487 353 G N -0.439 108.531 108.800 0.284 0.000 2.408 353 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 353 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 353 G C 1.483 176.510 174.900 0.211 0.000 1.150 353 G CA 0.843 46.076 45.100 0.221 0.000 0.776 353 G HN 0.530 nan 8.290 nan 0.000 0.542 354 E N -0.228 120.060 120.200 0.148 0.000 2.072 354 E HA -0.050 4.302 4.350 0.003 0.000 0.190 354 E C 2.489 179.139 176.600 0.084 0.000 0.982 354 E CA 0.420 56.898 56.400 0.129 0.000 0.803 354 E CB -0.102 29.636 29.700 0.063 0.000 0.755 354 E HN 0.348 nan 8.360 nan 0.000 0.453 355 R N 0.218 120.748 120.500 0.050 0.000 2.081 355 R HA -0.190 4.152 4.340 0.003 0.000 0.235 355 R C 2.016 178.328 176.300 0.020 0.000 1.131 355 R CA 1.564 57.655 56.100 -0.014 0.000 0.960 355 R CB -0.296 29.964 30.300 -0.066 0.000 0.856 355 R HN 0.269 nan 8.270 nan 0.000 0.436 356 W N 1.172 122.417 121.300 -0.092 0.000 2.335 356 W HA -0.189 4.474 4.660 0.004 0.000 0.311 356 W C 1.659 178.126 176.519 -0.088 0.000 1.213 356 W CA 1.559 58.852 57.345 -0.086 0.000 1.274 356 W CB -0.319 29.120 29.460 -0.035 0.000 1.148 356 W HN 0.056 nan 8.180 nan 0.000 0.498 357 L N 0.107 121.454 121.223 0.207 0.000 2.042 357 L HA -0.238 4.104 4.340 0.003 0.000 0.210 357 L C 2.126 179.036 176.870 0.066 0.000 1.076 357 L CA 2.052 56.929 54.840 0.060 0.000 0.749 357 L CB -1.017 41.215 42.059 0.288 0.000 0.893 357 L HN -0.009 nan 8.230 nan 0.000 0.432 358 D N -0.110 120.342 120.400 0.088 0.000 2.264 358 D HA -0.195 4.447 4.640 0.003 0.000 0.208 358 D C 1.850 178.085 176.300 -0.110 0.000 0.966 358 D CA 0.888 54.862 54.000 -0.043 0.000 0.864 358 D CB 0.187 40.817 40.800 -0.284 0.000 0.933 358 D HN 0.271 nan 8.370 nan 0.000 0.499 359 E N -0.741 119.339 120.200 -0.201 0.000 2.489 359 E HA 0.108 4.460 4.350 0.003 0.000 0.193 359 E C 0.144 176.552 176.600 -0.320 0.000 1.057 359 E CA -0.288 55.968 56.400 -0.240 0.000 0.866 359 E CB 0.309 29.864 29.700 -0.242 0.000 0.916 359 E HN 0.375 nan 8.360 nan 0.000 0.500 360 L N 1.043 122.029 121.223 -0.395 0.000 2.473 360 L HA -0.033 4.308 4.340 0.003 0.000 0.268 360 L C 1.193 177.920 176.870 -0.239 0.000 1.215 360 L CA -0.268 54.328 54.840 -0.407 0.000 0.823 360 L CB 0.467 42.229 42.059 -0.496 0.000 1.099 360 L HN -0.029 nan 8.230 nan 0.000 0.483 361 D N 0.706 120.983 120.400 -0.205 0.000 2.117 361 D HA 0.063 4.705 4.640 0.003 0.000 0.198 361 D C 0.235 176.456 176.300 -0.133 0.000 0.982 361 D CA 1.180 55.097 54.000 -0.139 0.000 0.828 361 D CB 0.228 40.962 40.800 -0.110 0.000 0.967 361 D HN 0.550 nan 8.370 nan 0.000 0.464 362 A N -0.280 122.434 122.820 -0.176 0.000 2.517 362 A HA 0.601 4.923 4.320 0.003 0.000 0.297 362 A C -1.249 176.183 177.584 -0.254 0.000 1.050 362 A CA -0.596 51.331 52.037 -0.182 0.000 0.694 362 A CB 1.141 20.037 19.000 -0.172 0.000 1.277 362 A HN 0.019 nan 8.150 nan 0.000 0.400 363 I N 2.543 122.976 120.570 -0.229 0.000 2.354 363 I HA 0.384 4.555 4.170 0.003 0.000 0.286 363 I C -0.742 175.255 176.117 -0.200 0.000 1.007 363 I CA -0.798 60.339 61.300 -0.272 0.000 1.167 363 I CB 1.709 39.497 38.000 -0.354 0.000 1.320 363 I HN 0.322 nan 8.210 nan 0.000 0.458 364 V N 7.993 127.795 119.914 -0.187 0.000 2.347 364 V HA 0.502 4.623 4.120 0.003 0.000 0.280 364 V C -0.039 176.031 176.094 -0.040 0.000 1.021 364 V CA -0.361 61.857 62.300 -0.137 0.000 0.847 364 V CB 1.436 33.105 31.823 -0.256 0.000 0.990 364 V HN 0.484 nan 8.190 nan 0.000 0.444 365 I N 3.623 124.163 120.570 -0.051 0.000 2.534 365 I HA 0.430 4.601 4.170 0.003 0.000 0.288 365 I C -1.029 175.069 176.117 -0.032 0.000 1.077 365 I CA -0.449 60.802 61.300 -0.082 0.000 1.051 365 I CB 2.375 40.293 38.000 -0.137 0.000 1.234 365 I HN 0.444 nan 8.210 nan 0.000 0.425 366 D N 8.185 128.572 120.400 -0.022 0.000 2.392 366 D HA 0.320 4.962 4.640 0.003 0.000 0.228 366 D C -1.945 174.348 176.300 -0.012 0.000 1.074 366 D CA -2.207 51.795 54.000 0.004 0.000 0.838 366 D CB 2.224 43.043 40.800 0.031 0.000 1.067 366 D HN 0.147 nan 8.370 nan 0.000 0.511 367 P HA -0.039 nan 4.420 nan 0.000 0.225 367 P C 1.597 178.901 177.300 0.006 0.000 1.148 367 P CA 0.625 63.724 63.100 -0.001 0.000 0.779 367 P CB 0.321 32.025 31.700 0.007 0.000 0.780 368 L N -1.335 119.895 121.223 0.011 0.000 2.201 368 L HA -0.096 4.246 4.340 0.003 0.000 0.212 368 L C 2.453 179.336 176.870 0.022 0.000 1.105 368 L CA 1.426 56.277 54.840 0.017 0.000 0.775 368 L CB -0.439 41.632 42.059 0.019 0.000 0.913 368 L HN -0.009 nan 8.230 nan 0.000 0.440 369 R N -0.696 119.814 120.500 0.016 0.000 2.123 369 R HA 0.042 4.384 4.340 0.003 0.000 0.209 369 R C 0.688 176.993 176.300 0.008 0.000 1.078 369 R CA 1.173 57.287 56.100 0.023 0.000 1.028 369 R CB 0.138 30.450 30.300 0.020 0.000 0.939 369 R HN 0.272 nan 8.270 nan 0.000 0.463 370 T N -1.075 113.461 114.554 -0.030 0.000 3.410 370 T HA 0.276 4.628 4.350 0.003 0.000 0.328 370 T C -2.319 172.361 174.700 -0.034 0.000 1.567 370 T CA -1.735 60.331 62.100 -0.057 0.000 1.626 370 T CB 1.522 70.291 68.868 -0.165 0.000 0.939 370 T HN -0.123 nan 8.240 nan 0.000 0.656 371 P HA -0.057 nan 4.420 nan 0.000 0.219 371 P C 1.205 178.522 177.300 0.028 0.000 1.150 371 P CA 0.831 63.939 63.100 0.013 0.000 0.814 371 P CB 0.269 31.981 31.700 0.020 0.000 0.787 372 N N 0.177 118.896 118.700 0.033 0.000 2.135 372 N HA -0.044 4.698 4.740 0.003 0.000 0.186 372 N C 2.070 177.633 175.510 0.089 0.000 1.027 372 N CA 0.946 54.031 53.050 0.059 0.000 0.849 372 N CB -0.568 37.954 38.487 0.059 0.000 1.002 372 N HN 0.184 nan 8.380 nan 0.000 0.425 373 I N 1.747 122.365 120.570 0.079 0.000 2.151 373 I HA -0.296 3.876 4.170 0.003 0.000 0.243 373 I C 2.504 178.731 176.117 0.183 0.000 1.080 373 I CA 1.203 62.603 61.300 0.166 0.000 1.339 373 I CB -0.385 37.599 38.000 -0.027 0.000 1.039 373 I HN 0.071 nan 8.210 nan 0.000 0.409 374 A N 0.651 123.504 122.820 0.054 0.000 1.883 374 A HA -0.287 4.035 4.320 0.003 0.000 0.217 374 A C 2.456 180.091 177.584 0.086 0.000 1.186 374 A CA 2.146 54.211 52.037 0.046 0.000 0.624 374 A CB -0.738 18.268 19.000 0.010 0.000 0.822 374 A HN 0.385 nan 8.150 nan 0.000 0.444 375 R N -0.337 120.208 120.500 0.076 0.000 2.073 375 R HA -0.143 4.198 4.340 0.003 0.000 0.234 375 R C 2.114 178.456 176.300 0.069 0.000 1.134 375 R CA 1.748 57.887 56.100 0.065 0.000 0.952 375 R CB -0.275 30.059 30.300 0.055 0.000 0.850 375 R HN 0.700 nan 8.270 nan 0.000 0.433 376 E N -0.616 119.635 120.200 0.084 0.000 2.072 376 E HA -0.169 4.183 4.350 0.003 0.000 0.191 376 E C 1.886 178.467 176.600 -0.032 0.000 0.985 376 E CA 1.232 57.636 56.400 0.007 0.000 0.801 376 E CB -0.117 29.564 29.700 -0.032 0.000 0.750 376 E HN 0.303 nan 8.360 nan 0.000 0.452 377 F N 1.381 121.286 119.950 -0.075 0.000 2.146 377 F HA -0.127 4.402 4.527 0.003 0.000 0.298 377 F C 2.471 178.233 175.800 -0.062 0.000 1.096 377 F CA 1.286 59.196 58.000 -0.151 0.000 1.275 377 F CB -0.122 38.720 39.000 -0.265 0.000 1.008 377 F HN 0.014 nan 8.300 nan 0.000 0.480 378 E N 0.090 120.374 120.200 0.140 0.000 2.110 378 E HA -0.205 4.147 4.350 0.003 0.000 0.193 378 E C 1.610 178.244 176.600 0.057 0.000 0.988 378 E CA 1.445 57.897 56.400 0.087 0.000 0.804 378 E CB -0.054 29.683 29.700 0.061 0.000 0.745 378 E HN 0.356 nan 8.360 nan 0.000 0.458 379 N N 0.119 118.840 118.700 0.035 0.000 2.325 379 N HA 0.016 4.758 4.740 0.003 0.000 0.182 379 N C 0.243 175.745 175.510 -0.014 0.000 1.088 379 N CA -0.072 52.985 53.050 0.011 0.000 0.879 379 N CB 0.426 38.919 38.487 0.010 0.000 0.983 379 N HN 0.152 nan 8.380 nan 0.000 0.471 380 I N 1.910 122.464 120.570 -0.027 0.000 2.710 380 I HA -0.081 4.091 4.170 0.003 0.000 0.286 380 I C 0.004 176.062 176.117 -0.099 0.000 1.181 380 I CA 0.579 61.839 61.300 -0.066 0.000 1.430 380 I CB 0.378 38.326 38.000 -0.088 0.000 1.367 380 I HN -0.060 nan 8.210 nan 0.000 0.577 381 D N 5.081 125.405 120.400 -0.127 0.000 2.493 381 D HA 0.251 4.893 4.640 0.003 0.000 0.239 381 D C -1.045 175.139 176.300 -0.194 0.000 1.049 381 D CA -0.198 53.702 54.000 -0.167 0.000 1.008 381 D CB 1.109 41.873 40.800 -0.060 0.000 1.398 381 D HN 0.219 nan 8.370 nan 0.000 0.513 382 Y N 1.118 121.385 120.300 -0.054 0.000 2.397 382 Y HA 0.084 4.636 4.550 0.003 0.000 0.335 382 Y C 1.505 177.380 175.900 -0.042 0.000 1.213 382 Y CA 0.150 58.213 58.100 -0.062 0.000 1.391 382 Y CB 0.423 38.842 38.460 -0.069 0.000 1.293 382 Y HN 0.050 nan 8.280 nan 0.000 0.557 383 Q N 0.568 120.458 119.800 0.151 0.000 2.584 383 Q HA 0.324 4.666 4.340 0.003 0.000 0.218 383 Q C -0.087 175.950 176.000 0.062 0.000 1.079 383 Q CA 0.143 55.991 55.803 0.074 0.000 1.008 383 Q CB 0.559 29.326 28.738 0.049 0.000 1.267 383 Q HN 0.790 nan 8.270 nan 0.000 0.586 384 T N -2.518 112.055 114.554 0.032 0.000 2.864 384 T HA 0.417 4.769 4.350 0.003 0.000 0.299 384 T C -1.062 173.642 174.700 0.005 0.000 1.166 384 T CA -1.075 61.034 62.100 0.016 0.000 1.007 384 T CB 1.617 70.496 68.868 0.018 0.000 1.219 384 T HN 0.612 nan 8.240 nan 0.000 0.506 385 D N 0.317 120.715 120.400 -0.004 0.000 2.549 385 D HA 0.409 5.051 4.640 0.003 0.000 0.270 385 D C 1.147 177.446 176.300 -0.003 0.000 1.181 385 D CA -0.938 53.059 54.000 -0.006 0.000 1.070 385 D CB 0.753 41.544 40.800 -0.014 0.000 1.154 385 D HN 0.626 nan 8.370 nan 0.000 0.602 386 K N -0.591 119.807 120.400 -0.004 0.000 2.015 386 K HA -0.176 4.146 4.320 0.003 0.000 0.216 386 K C 1.427 178.025 176.600 -0.003 0.000 1.052 386 K CA 1.771 58.056 56.287 -0.002 0.000 0.937 386 K CB -0.406 32.092 32.500 -0.003 0.000 0.719 386 K HN 0.328 nan 8.250 nan 0.000 0.446 387 N N -0.172 118.524 118.700 -0.006 0.000 2.651 387 N HA -0.076 4.666 4.740 0.003 0.000 0.193 387 N C 0.909 176.415 175.510 -0.007 0.000 1.149 387 N CA 1.266 54.311 53.050 -0.007 0.000 0.933 387 N CB -0.049 38.431 38.487 -0.011 0.000 0.974 387 N HN 0.523 nan 8.380 nan 0.000 0.448 388 G N -0.253 108.545 108.800 -0.005 0.000 2.148 388 G HA2 -0.245 3.717 3.960 0.003 0.000 0.254 388 G HA3 -0.245 3.717 3.960 0.003 0.000 0.254 388 G C -0.592 174.307 174.900 -0.002 0.000 0.981 388 G CA 0.135 45.234 45.100 -0.001 0.000 0.670 388 G HN 0.298 nan 8.290 nan 0.000 0.528 389 D N 0.930 121.324 120.400 -0.010 0.000 2.253 389 D HA 0.510 5.152 4.640 0.003 0.000 0.249 389 D C -2.329 173.956 176.300 -0.025 0.000 1.049 389 D CA -1.487 52.502 54.000 -0.019 0.000 0.929 389 D CB 1.279 42.062 40.800 -0.030 0.000 1.176 389 D HN 0.069 nan 8.370 nan 0.000 0.437 390 P HA 0.189 nan 4.420 nan 0.000 0.276 390 P C -0.251 176.961 177.300 -0.146 0.000 1.235 390 P CA -0.265 62.804 63.100 -0.051 0.000 0.772 390 P CB 0.414 32.091 31.700 -0.039 0.000 0.871 391 I N 1.059 121.551 120.570 -0.131 0.000 2.676 391 I HA 0.588 4.760 4.170 0.003 0.000 0.309 391 I C -2.168 173.772 176.117 -0.295 0.000 0.990 391 I CA -3.386 57.811 61.300 -0.171 0.000 1.168 391 I CB 2.007 39.960 38.000 -0.077 0.000 1.343 391 I HN 0.059 nan 8.210 nan 0.000 0.482 392 P HA 0.229 nan 4.420 nan 0.000 0.243 392 P C -0.664 176.602 177.300 -0.057 0.000 1.668 392 P CA 0.200 63.109 63.100 -0.319 0.000 0.898 392 P CB -0.187 31.373 31.700 -0.233 0.000 1.637 393 R N 0.581 121.102 120.500 0.035 0.000 2.480 393 R HA 0.444 4.786 4.340 0.003 0.000 0.306 393 R C -0.305 176.097 176.300 0.170 0.000 0.958 393 R CA -0.902 55.249 56.100 0.085 0.000 0.861 393 R CB 1.072 31.395 30.300 0.038 0.000 1.171 393 R HN 0.090 nan 8.270 nan 0.000 0.445 394 L N 2.978 124.263 121.223 0.103 0.000 2.452 394 L HA 0.162 4.504 4.340 0.003 0.000 0.267 394 L C 0.526 177.400 176.870 0.007 0.000 1.188 394 L CA -0.066 54.784 54.840 0.017 0.000 0.821 394 L CB 0.620 42.639 42.059 -0.066 0.000 1.102 394 L HN 0.550 nan 8.230 nan 0.000 0.470 395 E N 0.760 120.950 120.200 -0.016 0.000 2.481 395 E HA -0.127 4.225 4.350 0.003 0.000 0.263 395 E C -0.535 176.044 176.600 -0.035 0.000 0.992 395 E CA 0.296 56.686 56.400 -0.018 0.000 0.938 395 E CB 0.357 30.040 29.700 -0.029 0.000 0.933 395 E HN 0.359 nan 8.360 nan 0.000 0.453 396 D N 2.872 123.262 120.400 -0.016 0.000 2.973 396 D HA 0.128 4.770 4.640 0.003 0.000 0.263 396 D C -0.991 175.297 176.300 -0.021 0.000 1.266 396 D CA -0.084 53.907 54.000 -0.016 0.000 0.975 396 D CB -0.277 40.535 40.800 0.019 0.000 1.032 396 D HN 0.294 nan 8.370 nan 0.000 0.510 397 K N 0.816 121.171 120.400 -0.074 0.000 2.583 397 K HA 0.222 4.544 4.320 0.003 0.000 0.260 397 K C -1.182 175.325 176.600 -0.155 0.000 0.931 397 K CA -0.525 55.723 56.287 -0.065 0.000 0.849 397 K CB 0.924 33.419 32.500 -0.008 0.000 1.347 397 K HN -0.188 nan 8.250 nan 0.000 0.425 398 D N 2.416 122.698 120.400 -0.196 0.000 2.708 398 D HA -0.173 4.469 4.640 0.003 0.000 0.236 398 D C -0.484 175.615 176.300 -0.335 0.000 1.146 398 D CA 1.627 55.518 54.000 -0.181 0.000 0.662 398 D CB -0.993 39.785 40.800 -0.037 0.000 1.059 398 D HN 0.763 nan 8.370 nan 0.000 0.428 399 N N -0.951 117.355 118.700 -0.656 0.000 2.307 399 N HA -0.025 4.717 4.740 0.003 0.000 0.248 399 N C 0.803 176.068 175.510 -0.408 0.000 1.322 399 N CA -0.330 52.457 53.050 -0.439 0.000 0.861 399 N CB 0.006 38.310 38.487 -0.305 0.000 1.303 399 N HN 0.170 nan 8.380 nan 0.000 0.498 400 H N 0.707 119.752 119.070 -0.041 0.000 2.389 400 H HA -0.032 4.526 4.556 0.003 0.000 0.299 400 H C 1.671 176.977 175.328 -0.037 0.000 1.081 400 H CA 2.128 58.159 56.048 -0.029 0.000 1.345 400 H CB -0.305 29.446 29.762 -0.018 0.000 1.393 400 H HN 0.507 nan 8.280 nan 0.000 0.520 401 T N -0.800 113.794 114.554 0.067 0.000 3.023 401 T HA 0.015 4.366 4.350 0.003 0.000 0.266 401 T C 2.197 176.964 174.700 0.112 0.000 1.093 401 T CA 0.468 62.635 62.100 0.112 0.000 1.129 401 T CB -0.458 68.528 68.868 0.195 0.000 0.899 401 T HN 0.205 nan 8.240 nan 0.000 0.491 402 I N 1.600 122.105 120.570 -0.109 0.000 2.233 402 I HA -0.085 4.087 4.170 0.003 0.000 0.243 402 I C 2.421 178.431 176.117 -0.178 0.000 1.093 402 I CA 1.272 62.419 61.300 -0.254 0.000 1.380 402 I CB -0.424 37.251 38.000 -0.541 0.000 1.067 402 I HN 0.127 nan 8.210 nan 0.000 0.413 403 D N 1.470 121.731 120.400 -0.232 0.000 2.104 403 D HA -0.191 4.451 4.640 0.003 0.000 0.194 403 D C 2.282 178.086 176.300 -0.825 0.000 0.994 403 D CA 1.809 55.549 54.000 -0.433 0.000 0.830 403 D CB -0.240 40.401 40.800 -0.264 0.000 0.959 403 D HN 0.346 nan 8.370 nan 0.000 0.452 404 A N 0.288 122.849 122.820 -0.432 0.000 1.908 404 A HA -0.183 4.138 4.320 0.003 0.000 0.218 404 A C 2.382 179.882 177.584 -0.141 0.000 1.181 404 A CA 2.265 54.138 52.037 -0.275 0.000 0.627 404 A CB -0.917 18.071 19.000 -0.019 0.000 0.818 404 A HN 0.245 nan 8.150 nan 0.000 0.445 405 T N -0.499 114.063 114.554 0.013 0.000 2.708 405 T HA -0.146 4.205 4.350 0.003 0.000 0.266 405 T C 2.057 176.776 174.700 0.032 0.000 1.037 405 T CA 1.372 63.537 62.100 0.108 0.000 1.146 405 T CB -0.262 68.730 68.868 0.206 0.000 0.865 405 T HN 0.473 nan 8.240 nan 0.000 0.435 406 R N -0.018 120.433 120.500 -0.081 0.000 2.112 406 R HA -0.156 4.186 4.340 0.003 0.000 0.242 406 R C 2.385 178.688 176.300 0.005 0.000 1.137 406 R CA 1.885 57.952 56.100 -0.055 0.000 0.944 406 R CB -0.597 29.635 30.300 -0.113 0.000 0.857 406 R HN 0.465 nan 8.270 nan 0.000 0.435 407 Y N 0.025 120.327 120.300 0.002 0.000 2.128 407 Y HA -0.165 4.387 4.550 0.003 0.000 0.284 407 Y C 2.517 178.362 175.900 -0.091 0.000 1.154 407 Y CA 0.590 58.666 58.100 -0.040 0.000 1.149 407 Y CB -1.209 37.231 38.460 -0.034 0.000 0.976 407 Y HN 0.127 nan 8.280 nan 0.000 0.505 408 A N -0.518 122.321 122.820 0.030 0.000 1.940 408 A HA -0.169 4.153 4.320 0.003 0.000 0.219 408 A C 1.619 178.935 177.584 -0.448 0.000 1.176 408 A CA 1.574 53.496 52.037 -0.192 0.000 0.631 408 A CB -1.213 17.649 19.000 -0.230 0.000 0.814 408 A HN 0.425 nan 8.150 nan 0.000 0.446 409 F N 0.094 119.902 119.950 -0.238 0.000 2.641 409 F HA 0.140 4.670 4.527 0.005 0.000 0.302 409 F C 1.892 177.409 175.800 -0.472 0.000 1.098 409 F CA 0.399 58.148 58.000 -0.419 0.000 1.318 409 F CB 0.083 38.747 39.000 -0.560 0.000 1.035 409 F HN 0.508 nan 8.300 nan 0.000 0.551 410 E N 0.315 120.416 120.200 -0.164 0.000 2.160 410 E HA -0.196 4.156 4.350 0.003 0.000 0.195 410 E C 1.592 178.062 176.600 -0.216 0.000 0.991 410 E CA 1.022 57.316 56.400 -0.176 0.000 0.810 410 E CB -0.173 29.484 29.700 -0.071 0.000 0.742 410 E HN 0.165 nan 8.360 nan 0.000 0.466 411 R N 1.141 121.530 120.500 -0.184 0.000 2.299 411 R HA 0.177 4.519 4.340 0.003 0.000 0.197 411 R C 0.009 176.222 176.300 -0.145 0.000 0.971 411 R CA 0.383 56.399 56.100 -0.140 0.000 1.030 411 R CB -0.265 29.979 30.300 -0.093 0.000 0.932 411 R HN 0.383 nan 8.270 nan 0.000 0.477 414 K N 0.000 120.495 120.400 0.158 0.000 2.780 414 K HA 0.000 4.322 4.320 0.003 0.000 0.191 414 K CA 0.000 56.405 56.287 0.196 0.000 0.838 414 K CB 0.000 32.557 32.500 0.096 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543