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 2ehb_1_D DATA FIRST_RESID 305 DATA SEQUENCE EGPLMMNAFE MITLSQGLNL SALFDRRQDF VKRQTRFVSR REPSEIIANI DATA SEQUENCE EAVANSMGFK SHTRNFKTRL EGLSSIKAGQ LAVVIEIYEV APSLFMVDVR DATA SEQUENCE KAAGETLEYH KFYKKLCSKL ENIIWR 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.683 176.600 0.138 0.000 1.382 305 E CA 0.000 56.466 56.400 0.111 0.000 0.976 305 E CB 0.000 29.783 29.700 0.138 0.000 0.812 306 G N 2.618 111.443 108.800 0.042 0.000 2.687 306 G HA2 0.664 4.628 3.960 0.006 0.000 0.291 306 G HA3 0.664 4.628 3.960 0.006 0.000 0.291 306 G C -3.010 171.550 174.900 -0.567 0.000 1.420 306 G CA -0.959 43.927 45.100 -0.357 0.000 0.796 306 G HN 0.307 nan 8.290 nan 0.000 0.485 307 P HA 0.322 nan 4.420 nan 0.000 0.272 307 P C 0.147 177.362 177.300 -0.141 0.000 1.230 307 P CA -0.471 62.306 63.100 -0.538 0.000 0.788 307 P CB 0.628 32.039 31.700 -0.482 0.000 0.949 308 L N 1.715 122.932 121.223 -0.010 0.000 2.483 308 L HA 0.058 4.402 4.340 0.006 0.000 0.276 308 L C 0.972 177.918 176.870 0.127 0.000 1.213 308 L CA 0.099 54.991 54.840 0.086 0.000 0.843 308 L CB -0.047 42.107 42.059 0.159 0.000 1.107 308 L HN 0.252 nan 8.230 nan 0.000 0.487 309 M N 4.716 124.369 119.600 0.088 0.000 2.200 309 M HA 0.232 4.715 4.480 0.006 0.000 0.355 309 M C -0.272 176.069 176.300 0.068 0.000 1.283 309 M CA 0.424 55.765 55.300 0.068 0.000 1.124 309 M CB 0.840 33.463 32.600 0.037 0.000 1.625 309 M HN 0.561 nan 8.290 nan 0.000 0.463 310 M N 5.372 124.998 119.600 0.043 0.000 2.022 310 M HA 0.280 4.764 4.480 0.006 0.000 0.298 310 M C -0.600 175.685 176.300 -0.025 0.000 0.909 310 M CA -0.745 54.542 55.300 -0.021 0.000 0.914 310 M CB 0.765 33.299 32.600 -0.111 0.000 1.486 310 M HN 0.734 nan 8.290 nan 0.000 0.415 311 N N 3.949 122.646 118.700 -0.005 0.000 2.347 311 N HA 0.394 5.138 4.740 0.006 0.000 0.253 311 N C 0.825 176.322 175.510 -0.022 0.000 1.274 311 N CA 0.205 53.255 53.050 0.000 0.000 0.941 311 N CB 0.534 39.048 38.487 0.045 0.000 1.200 311 N HN 0.618 nan 8.380 nan 0.000 0.514 312 A N 0.057 122.835 122.820 -0.070 0.000 1.908 312 A HA -0.105 4.219 4.320 0.006 0.000 0.218 312 A C 1.903 179.386 177.584 -0.169 0.000 1.181 312 A CA 1.133 53.073 52.037 -0.162 0.000 0.627 312 A CB -1.260 17.576 19.000 -0.274 0.000 0.818 312 A HN 0.665 nan 8.150 nan 0.000 0.445 313 F N 0.128 120.058 119.950 -0.032 0.000 2.216 313 F HA -0.148 4.377 4.527 -0.004 0.000 0.300 313 F C 2.476 178.251 175.800 -0.042 0.000 1.085 313 F CA 1.596 59.578 58.000 -0.031 0.000 1.326 313 F CB -0.094 38.892 39.000 -0.024 0.000 1.027 313 F HN 0.336 nan 8.300 nan 0.000 0.497 314 E N -0.195 120.070 120.200 0.109 0.000 2.076 314 E HA -0.210 4.144 4.350 0.006 0.000 0.190 314 E C 2.167 178.737 176.600 -0.050 0.000 0.979 314 E CA 0.986 57.394 56.400 0.014 0.000 0.807 314 E CB -0.221 29.463 29.700 -0.026 0.000 0.761 314 E HN 0.404 nan 8.360 nan 0.000 0.454 315 M N 1.534 121.093 119.600 -0.067 0.000 2.108 315 M HA -0.154 4.330 4.480 0.006 0.000 0.261 315 M C 2.392 178.658 176.300 -0.058 0.000 1.066 315 M CA 1.541 56.786 55.300 -0.090 0.000 1.107 315 M CB -0.216 32.334 32.600 -0.082 0.000 1.356 315 M HN 0.183 nan 8.290 nan 0.000 0.406 316 I N -1.773 118.777 120.570 -0.034 0.000 2.567 316 I HA -0.164 4.010 4.170 0.006 0.000 0.257 316 I C 1.994 178.113 176.117 0.003 0.000 1.184 316 I CA 1.692 62.984 61.300 -0.014 0.000 1.451 316 I CB -1.421 36.576 38.000 -0.005 0.000 1.089 316 I HN 0.365 nan 8.210 nan 0.000 0.441 317 T N -0.373 114.183 114.554 0.005 0.000 3.098 317 T HA 0.045 4.399 4.350 0.006 0.000 0.266 317 T C 1.688 176.382 174.700 -0.010 0.000 1.145 317 T CA 0.726 62.829 62.100 0.004 0.000 1.092 317 T CB -0.633 68.236 68.868 0.001 0.000 0.908 317 T HN 0.506 nan 8.240 nan 0.000 0.526 318 L N 1.243 122.451 121.223 -0.025 0.000 2.291 318 L HA 0.120 4.464 4.340 0.006 0.000 0.214 318 L C 1.854 178.725 176.870 0.002 0.000 1.120 318 L CA 0.088 54.915 54.840 -0.020 0.000 0.799 318 L CB -0.538 41.499 42.059 -0.036 0.000 0.925 318 L HN 0.282 nan 8.230 nan 0.000 0.446 319 S N 0.099 115.802 115.700 0.005 0.000 2.552 319 S HA -0.120 4.354 4.470 0.006 0.000 0.289 319 S C 0.972 175.584 174.600 0.021 0.000 1.304 319 S CA -0.343 57.865 58.200 0.013 0.000 1.063 319 S CB 0.999 64.207 63.200 0.013 0.000 0.848 319 S HN 0.273 nan 8.310 nan 0.000 0.499 320 Q N 4.365 124.180 119.800 0.025 0.000 2.437 320 Q HA 0.088 4.431 4.340 0.006 0.000 0.210 320 Q C 1.731 177.748 176.000 0.028 0.000 0.972 320 Q CA 1.948 57.769 55.803 0.030 0.000 0.903 320 Q CB -0.801 27.958 28.738 0.035 0.000 0.967 320 Q HN 0.880 nan 8.270 nan 0.000 0.486 321 G N -0.334 108.480 108.800 0.024 0.000 2.464 321 G HA2 -0.075 3.889 3.960 0.006 0.000 0.217 321 G HA3 -0.075 3.889 3.960 0.006 0.000 0.217 321 G C 1.151 176.066 174.900 0.025 0.000 1.138 321 G CA 0.359 45.472 45.100 0.022 0.000 0.793 321 G HN 0.404 nan 8.290 nan 0.000 0.539 322 L N -0.193 121.046 121.223 0.027 0.000 2.513 322 L HA 0.228 4.572 4.340 0.006 0.000 0.222 322 L C 0.498 177.389 176.870 0.035 0.000 1.096 322 L CA -0.109 54.749 54.840 0.030 0.000 0.857 322 L CB 0.198 42.273 42.059 0.028 0.000 1.026 322 L HN 0.085 nan 8.230 nan 0.000 0.469 323 N N 0.804 119.527 118.700 0.038 0.000 2.469 323 N HA 0.201 4.945 4.740 0.006 0.000 0.253 323 N C 0.207 175.757 175.510 0.067 0.000 0.970 323 N CA -0.157 52.921 53.050 0.047 0.000 0.940 323 N CB 1.485 39.996 38.487 0.040 0.000 1.128 323 N HN 0.092 nan 8.380 nan 0.000 0.503 324 L N 2.097 123.377 121.223 0.094 0.000 2.629 324 L HA 0.105 4.449 4.340 0.006 0.000 0.230 324 L C 1.702 178.720 176.870 0.247 0.000 1.151 324 L CA -0.057 54.867 54.840 0.141 0.000 0.924 324 L CB -0.129 42.030 42.059 0.166 0.000 1.137 324 L HN 0.409 nan 8.230 nan 0.000 0.457 325 S N 1.220 117.034 115.700 0.191 0.000 2.387 325 S HA -0.253 4.221 4.470 0.006 0.000 0.230 325 S C 2.314 177.068 174.600 0.256 0.000 1.035 325 S CA 1.488 59.823 58.200 0.225 0.000 1.014 325 S CB -0.184 63.077 63.200 0.102 0.000 0.836 325 S HN 0.586 nan 8.310 nan 0.000 0.466 326 A N 1.402 124.305 122.820 0.139 0.000 2.070 326 A HA 0.022 4.346 4.320 0.006 0.000 0.220 326 A C 1.970 179.569 177.584 0.024 0.000 1.159 326 A CA 0.951 53.035 52.037 0.079 0.000 0.656 326 A CB -0.723 18.305 19.000 0.048 0.000 0.800 326 A HN 0.505 nan 8.150 nan 0.000 0.453 327 L N -2.254 118.944 121.223 -0.042 0.000 2.362 327 L HA -0.079 4.265 4.340 0.006 0.000 0.219 327 L C 1.544 178.149 176.870 -0.442 0.000 1.134 327 L CA 0.815 55.479 54.840 -0.293 0.000 0.807 327 L CB -0.396 41.365 42.059 -0.497 0.000 0.927 327 L HN 0.421 nan 8.230 nan 0.000 0.447 328 F N -1.467 118.483 119.950 0.000 0.000 2.721 328 F HA 0.134 4.664 4.527 0.006 0.000 0.301 328 F C 0.805 176.603 175.800 -0.003 0.000 1.096 328 F CA -0.893 57.106 58.000 -0.002 0.000 1.308 328 F CB -0.072 38.927 39.000 -0.001 0.000 1.086 328 F HN -0.098 nan 8.300 nan 0.000 0.587 329 D N 0.666 121.138 120.400 0.120 0.000 2.506 329 D HA -0.033 4.611 4.640 0.006 0.000 0.234 329 D C 1.435 177.758 176.300 0.038 0.000 1.143 329 D CA 0.369 54.409 54.000 0.066 0.000 0.871 329 D CB 0.846 41.668 40.800 0.037 0.000 1.190 329 D HN -0.050 nan 8.370 nan 0.000 0.459 330 R N 1.855 122.374 120.500 0.032 0.000 2.051 330 R HA 0.156 4.500 4.340 0.006 0.000 0.218 330 R C 0.083 176.380 176.300 -0.005 0.000 1.188 330 R CA 0.941 57.049 56.100 0.014 0.000 0.992 330 R CB 0.135 30.446 30.300 0.018 0.000 0.883 330 R HN 0.224 nan 8.270 nan 0.000 0.444 331 R N 0.752 121.248 120.500 -0.006 0.000 2.229 331 R HA 0.346 4.690 4.340 0.006 0.000 0.328 331 R C -0.932 175.350 176.300 -0.030 0.000 1.009 331 R CA -0.029 56.055 56.100 -0.026 0.000 0.864 331 R CB 1.447 31.732 30.300 -0.025 0.000 1.085 331 R HN 0.189 nan 8.270 nan 0.000 0.453 332 Q N 2.308 122.075 119.800 -0.056 0.000 2.414 332 Q HA 0.151 4.495 4.340 0.006 0.000 0.256 332 Q C -0.666 175.239 176.000 -0.157 0.000 0.974 332 Q CA -0.304 55.459 55.803 -0.065 0.000 0.723 332 Q CB 1.295 30.024 28.738 -0.015 0.000 1.281 332 Q HN 0.683 nan 8.270 nan 0.000 0.470 333 D N 2.863 123.060 120.400 -0.339 0.000 2.305 333 D HA 0.060 4.704 4.640 0.006 0.000 0.206 333 D C -0.065 175.807 176.300 -0.713 0.000 0.974 333 D CA 0.962 54.560 54.000 -0.670 0.000 0.871 333 D CB 0.537 40.653 40.800 -1.141 0.000 0.947 333 D HN 0.309 nan 8.370 nan 0.000 0.516 334 F N 0.376 120.357 119.950 0.051 0.000 2.579 334 F HA 0.344 4.874 4.527 0.006 0.000 0.324 334 F C 0.176 176.035 175.800 0.099 0.000 1.058 334 F CA -1.373 56.676 58.000 0.081 0.000 0.944 334 F CB 1.713 40.772 39.000 0.099 0.000 1.245 334 F HN -0.428 nan 8.300 nan 0.000 0.477 335 V N 3.025 123.140 119.914 0.335 0.000 2.461 335 V HA 0.135 4.259 4.120 0.006 0.000 0.275 335 V C 0.016 176.280 176.094 0.285 0.000 1.047 335 V CA -1.076 61.359 62.300 0.226 0.000 0.955 335 V CB 0.883 32.796 31.823 0.150 0.000 0.988 335 V HN 0.609 nan 8.190 nan 0.000 0.471 336 K N 6.609 127.146 120.400 0.229 0.000 2.466 336 K HA 0.074 4.398 4.320 0.006 0.000 0.278 336 K C -0.077 176.594 176.600 0.118 0.000 1.048 336 K CA 0.383 56.815 56.287 0.241 0.000 1.088 336 K CB 0.303 32.895 32.500 0.153 0.000 0.884 336 K HN 0.572 nan 8.250 nan 0.000 0.478 337 R N 2.192 122.712 120.500 0.034 0.000 2.528 337 R HA 0.123 4.467 4.340 0.006 0.000 0.271 337 R C 0.126 176.394 176.300 -0.053 0.000 1.056 337 R CA -0.815 55.187 56.100 -0.164 0.000 1.117 337 R CB 0.594 30.583 30.300 -0.517 0.000 1.085 337 R HN 0.585 nan 8.270 nan 0.000 0.530 338 Q N 1.616 121.377 119.800 -0.065 0.000 2.323 338 Q HA 0.070 4.414 4.340 0.006 0.000 0.257 338 Q C -0.026 175.866 176.000 -0.180 0.000 1.022 338 Q CA 0.334 56.108 55.803 -0.049 0.000 0.919 338 Q CB 1.102 29.843 28.738 0.006 0.000 1.220 338 Q HN 0.622 nan 8.270 nan 0.000 0.427 339 T N 1.215 115.606 114.554 -0.272 0.000 3.368 339 T HA 0.624 4.978 4.350 0.006 0.000 0.321 339 T C 0.160 174.734 174.700 -0.210 0.000 1.830 339 T CA -0.653 60.984 62.100 -0.772 0.000 1.494 339 T CB 0.284 68.669 68.868 -0.805 0.000 1.045 339 T HN 0.327 nan 8.240 nan 0.000 0.729 340 R N 1.249 121.798 120.500 0.081 0.000 2.668 340 R HA 0.723 5.067 4.340 0.006 0.000 0.272 340 R C -1.508 175.000 176.300 0.346 0.000 1.019 340 R CA -0.917 55.284 56.100 0.169 0.000 0.894 340 R CB 2.008 32.365 30.300 0.096 0.000 1.228 340 R HN 0.561 nan 8.270 nan 0.000 0.460 341 F N -0.792 119.285 119.950 0.212 0.000 2.685 341 F HA 0.754 5.285 4.527 0.007 0.000 0.315 341 F C -1.025 174.883 175.800 0.179 0.000 1.126 341 F CA -1.235 56.872 58.000 0.179 0.000 0.950 341 F CB 0.681 39.777 39.000 0.160 0.000 1.360 341 F HN 0.200 nan 8.300 nan 0.000 0.469 342 V N -0.519 119.646 119.914 0.418 0.000 2.881 342 V HA 0.910 5.034 4.120 0.006 0.000 0.316 342 V C -0.461 175.943 176.094 0.517 0.000 1.070 342 V CA -0.461 62.046 62.300 0.345 0.000 0.976 342 V CB 1.002 33.010 31.823 0.309 0.000 1.038 342 V HN 1.146 nan 8.190 nan 0.000 0.446 343 S N 0.889 116.817 115.700 0.381 0.000 2.607 343 S HA 0.612 5.086 4.470 0.006 0.000 0.273 343 S C 0.025 174.748 174.600 0.205 0.000 1.148 343 S CA -0.840 57.584 58.200 0.374 0.000 0.833 343 S CB 2.232 65.674 63.200 0.404 0.000 1.130 343 S HN 0.814 nan 8.310 nan 0.000 0.470 344 R N 0.934 121.506 120.500 0.120 0.000 2.437 344 R HA 0.252 4.596 4.340 0.006 0.000 0.257 344 R C 0.044 176.434 176.300 0.150 0.000 0.927 344 R CA -0.249 55.855 56.100 0.007 0.000 1.078 344 R CB 0.212 30.336 30.300 -0.294 0.000 1.161 344 R HN 0.467 nan 8.270 nan 0.000 0.529 345 R N 1.648 122.249 120.500 0.169 0.000 2.615 345 R HA 0.115 4.459 4.340 0.006 0.000 0.270 345 R C 0.459 176.794 176.300 0.059 0.000 1.081 345 R CA -0.279 55.885 56.100 0.107 0.000 1.154 345 R CB 0.697 31.051 30.300 0.091 0.000 1.063 345 R HN 0.033 nan 8.270 nan 0.000 0.519 346 E N 2.418 122.622 120.200 0.007 0.000 2.465 346 E HA -0.036 4.318 4.350 0.006 0.000 0.260 346 E C -1.468 175.020 176.600 -0.187 0.000 0.980 346 E CA -1.316 55.032 56.400 -0.086 0.000 0.927 346 E CB 0.757 30.442 29.700 -0.025 0.000 0.934 346 E HN 0.219 nan 8.360 nan 0.000 0.459 347 P HA -0.228 nan 4.420 nan 0.000 0.216 347 P C 1.394 178.750 177.300 0.093 0.000 1.154 347 P CA 1.846 64.750 63.100 -0.327 0.000 0.865 347 P CB 0.102 31.420 31.700 -0.637 0.000 0.789 348 S N -0.865 114.929 115.700 0.156 0.000 2.423 348 S HA -0.188 4.286 4.470 0.006 0.000 0.231 348 S C 2.085 176.698 174.600 0.022 0.000 1.014 348 S CA 1.221 59.476 58.200 0.093 0.000 0.965 348 S CB -1.013 62.221 63.200 0.056 0.000 0.785 348 S HN 0.215 nan 8.310 nan 0.000 0.495 349 E N 1.141 121.350 120.200 0.016 0.000 2.072 349 E HA -0.014 4.340 4.350 0.006 0.000 0.190 349 E C 1.919 178.534 176.600 0.026 0.000 0.982 349 E CA 0.942 57.350 56.400 0.014 0.000 0.803 349 E CB -0.281 29.428 29.700 0.014 0.000 0.755 349 E HN 0.641 nan 8.360 nan 0.000 0.453 350 I N 1.247 121.833 120.570 0.027 0.000 2.118 350 I HA -0.320 3.854 4.170 0.006 0.000 0.241 350 I C 2.279 178.430 176.117 0.057 0.000 1.070 350 I CA 0.817 62.153 61.300 0.059 0.000 1.327 350 I CB -0.307 37.723 38.000 0.051 0.000 1.034 350 I HN 0.270 nan 8.210 nan 0.000 0.405 351 I N 1.020 121.613 120.570 0.038 0.000 2.163 351 I HA -0.309 3.865 4.170 0.006 0.000 0.243 351 I C 2.869 178.990 176.117 0.006 0.000 1.085 351 I CA 1.921 63.228 61.300 0.011 0.000 1.347 351 I CB -1.485 36.484 38.000 -0.052 0.000 1.044 351 I HN 0.228 nan 8.210 nan 0.000 0.408 352 A N 0.961 123.782 122.820 0.001 0.000 1.902 352 A HA -0.237 4.087 4.320 0.006 0.000 0.217 352 A C 2.095 179.690 177.584 0.018 0.000 1.181 352 A CA 2.147 54.186 52.037 0.004 0.000 0.623 352 A CB -0.854 18.146 19.000 0.000 0.000 0.818 352 A HN 0.428 nan 8.150 nan 0.000 0.443 353 N N -0.005 118.711 118.700 0.026 0.000 2.120 353 N HA -0.091 4.653 4.740 0.006 0.000 0.188 353 N C 1.498 177.029 175.510 0.035 0.000 1.024 353 N CA 1.567 54.634 53.050 0.029 0.000 0.852 353 N CB -0.418 38.090 38.487 0.035 0.000 1.003 353 N HN 0.556 nan 8.380 nan 0.000 0.424 354 I N 0.840 121.442 120.570 0.053 0.000 2.226 354 I HA -0.221 3.953 4.170 0.006 0.000 0.245 354 I C 2.056 178.207 176.117 0.057 0.000 1.100 354 I CA 1.123 62.462 61.300 0.064 0.000 1.374 354 I CB -0.157 37.897 38.000 0.090 0.000 1.057 354 I HN 0.208 nan 8.210 nan 0.000 0.413 355 E N 0.661 120.889 120.200 0.048 0.000 2.077 355 E HA -0.236 4.118 4.350 0.006 0.000 0.193 355 E C 2.316 178.951 176.600 0.059 0.000 0.989 355 E CA 1.324 57.756 56.400 0.053 0.000 0.800 355 E CB -0.136 29.585 29.700 0.035 0.000 0.746 355 E HN 0.522 nan 8.360 nan 0.000 0.452 356 A N 0.577 123.423 122.820 0.043 0.000 1.858 356 A HA -0.154 4.170 4.320 0.006 0.000 0.216 356 A C 2.469 180.081 177.584 0.046 0.000 1.190 356 A CA 1.289 53.349 52.037 0.039 0.000 0.617 356 A CB -0.747 18.267 19.000 0.025 0.000 0.827 356 A HN 0.135 nan 8.150 nan 0.000 0.443 357 V N -0.020 119.914 119.914 0.034 0.000 2.287 357 V HA -0.278 3.846 4.120 0.006 0.000 0.248 357 V C 3.069 179.208 176.094 0.075 0.000 1.053 357 V CA 2.082 64.397 62.300 0.026 0.000 1.027 357 V CB -1.289 30.522 31.823 -0.021 0.000 0.646 357 V HN 0.630 nan 8.190 nan 0.000 0.447 358 A N 0.360 123.242 122.820 0.103 0.000 1.902 358 A HA -0.234 4.090 4.320 0.006 0.000 0.217 358 A C 2.057 179.808 177.584 0.278 0.000 1.181 358 A CA 2.061 54.218 52.037 0.200 0.000 0.623 358 A CB -0.714 18.380 19.000 0.156 0.000 0.818 358 A HN 0.595 nan 8.150 nan 0.000 0.443 359 N N 0.738 119.544 118.700 0.178 0.000 2.069 359 N HA -0.161 4.583 4.740 0.006 0.000 0.191 359 N C 2.030 177.615 175.510 0.125 0.000 1.031 359 N CA 2.035 55.171 53.050 0.144 0.000 0.852 359 N CB -0.637 37.905 38.487 0.092 0.000 1.018 359 N HN 0.641 nan 8.380 nan 0.000 0.423 360 S N -0.174 115.588 115.700 0.104 0.000 2.474 360 S HA -0.000 4.474 4.470 0.006 0.000 0.235 360 S C 1.691 176.354 174.600 0.105 0.000 0.997 360 S CA 0.606 58.854 58.200 0.080 0.000 0.949 360 S CB -0.225 63.006 63.200 0.052 0.000 0.766 360 S HN 0.245 nan 8.310 nan 0.000 0.517 361 M N 0.820 120.531 119.600 0.184 0.000 2.495 361 M HA 0.279 4.763 4.480 0.006 0.000 0.237 361 M C 1.198 177.634 176.300 0.226 0.000 1.131 361 M CA 0.524 55.975 55.300 0.252 0.000 1.032 361 M CB 0.372 33.207 32.600 0.392 0.000 1.513 361 M HN 0.570 nan 8.290 nan 0.000 0.488 362 G N 1.127 110.013 108.800 0.144 0.000 2.203 362 G HA2 -0.228 3.736 3.960 0.006 0.000 0.231 362 G HA3 -0.228 3.736 3.960 0.006 0.000 0.231 362 G C -0.541 174.235 174.900 -0.208 0.000 1.058 362 G CA -0.573 44.504 45.100 -0.038 0.000 0.781 362 G HN 0.360 nan 8.290 nan 0.000 0.496 363 F N 0.077 120.071 119.950 0.073 0.000 2.495 363 F HA 0.577 5.109 4.527 0.007 0.000 0.327 363 F C 0.568 176.399 175.800 0.052 0.000 1.103 363 F CA -0.958 57.081 58.000 0.067 0.000 0.949 363 F CB 1.884 40.947 39.000 0.104 0.000 1.142 363 F HN 0.016 nan 8.300 nan 0.000 0.457 364 K N 2.279 122.790 120.400 0.185 0.000 2.276 364 K HA 0.455 4.779 4.320 0.006 0.000 0.283 364 K C -0.542 176.156 176.600 0.164 0.000 1.044 364 K CA -0.203 56.163 56.287 0.131 0.000 0.944 364 K CB 0.743 33.285 32.500 0.071 0.000 1.012 364 K HN 0.746 nan 8.250 nan 0.000 0.472 365 S N 2.960 118.742 115.700 0.138 0.000 2.500 365 S HA 0.286 4.760 4.470 0.006 0.000 0.301 365 S C -1.253 173.445 174.600 0.163 0.000 1.092 365 S CA -0.891 57.392 58.200 0.138 0.000 1.030 365 S CB 1.389 64.659 63.200 0.116 0.000 1.031 365 S HN 0.752 nan 8.310 nan 0.000 0.483 366 H N 1.512 120.596 119.070 0.023 0.000 2.727 366 H HA 0.564 5.125 4.556 0.007 0.000 0.330 366 H C -1.026 174.294 175.328 -0.013 0.000 0.986 366 H CA -0.153 55.896 56.048 0.003 0.000 1.251 366 H CB 1.364 31.128 29.762 0.004 0.000 1.493 366 H HN 0.723 nan 8.280 nan 0.000 0.515 367 T N 6.139 120.592 114.554 -0.168 0.000 2.794 367 T HA 0.418 4.772 4.350 0.006 0.000 0.280 367 T C 1.039 175.498 174.700 -0.402 0.000 0.987 367 T CA -0.811 61.130 62.100 -0.265 0.000 0.993 367 T CB 1.557 70.329 68.868 -0.159 0.000 0.939 367 T HN 0.563 nan 8.240 nan 0.000 0.449 368 R N 2.199 122.481 120.500 -0.362 0.000 1.864 368 R HA 0.271 4.614 4.340 0.006 0.000 0.174 368 R C 0.020 176.185 176.300 -0.224 0.000 1.773 368 R CA -0.141 55.801 56.100 -0.264 0.000 1.381 368 R CB 0.067 30.241 30.300 -0.211 0.000 1.066 368 R HN 0.411 nan 8.270 nan 0.000 0.482 369 N N 0.891 119.492 118.700 -0.164 0.000 2.804 369 N HA 0.191 4.935 4.740 0.006 0.000 0.251 369 N C -0.920 174.592 175.510 0.003 0.000 1.250 369 N CA -0.131 52.839 53.050 -0.132 0.000 0.820 369 N CB 0.855 39.346 38.487 0.007 0.000 1.156 369 N HN 0.262 nan 8.380 nan 0.000 0.512 370 F N -0.927 118.956 119.950 -0.112 0.000 3.048 370 F HA -0.303 4.229 4.527 0.009 0.000 0.287 370 F C 0.673 176.377 175.800 -0.161 0.000 0.796 370 F CA 0.879 58.795 58.000 -0.139 0.000 1.111 370 F CB -1.206 37.701 39.000 -0.156 0.000 1.320 370 F HN 0.291 nan 8.300 nan 0.000 0.430 371 K N 1.030 121.400 120.400 -0.051 0.000 2.358 371 K HA 0.579 4.903 4.320 0.006 0.000 0.260 371 K C -0.458 176.084 176.600 -0.097 0.000 0.956 371 K CA -0.332 55.910 56.287 -0.074 0.000 0.834 371 K CB 1.308 33.769 32.500 -0.065 0.000 1.102 371 K HN 0.011 nan 8.250 nan 0.000 0.431 372 T N 3.335 117.852 114.554 -0.063 0.000 2.823 372 T HA 0.378 4.732 4.350 0.006 0.000 0.279 372 T C -0.625 174.065 174.700 -0.016 0.000 0.998 372 T CA -0.848 61.223 62.100 -0.048 0.000 0.994 372 T CB 1.315 70.177 68.868 -0.011 0.000 0.960 372 T HN 0.362 nan 8.240 nan 0.000 0.448 373 R N 2.789 123.289 120.500 -0.001 0.000 2.343 373 R HA 0.475 4.819 4.340 0.006 0.000 0.320 373 R C -1.214 175.125 176.300 0.066 0.000 0.956 373 R CA -0.600 55.519 56.100 0.031 0.000 0.836 373 R CB 0.704 31.031 30.300 0.045 0.000 1.151 373 R HN 0.625 nan 8.270 nan 0.000 0.450 374 L N 4.410 125.662 121.223 0.048 0.000 2.296 374 L HA 0.431 4.775 4.340 0.006 0.000 0.286 374 L C 0.232 177.210 176.870 0.181 0.000 1.023 374 L CA -0.616 54.279 54.840 0.092 0.000 0.812 374 L CB 1.727 43.733 42.059 -0.088 0.000 1.223 374 L HN 0.575 nan 8.230 nan 0.000 0.421 375 E N 2.311 122.675 120.200 0.272 0.000 2.199 375 E HA 0.542 4.896 4.350 0.006 0.000 0.265 375 E C -0.243 176.459 176.600 0.169 0.000 0.882 375 E CA -0.908 55.623 56.400 0.218 0.000 0.759 375 E CB 1.937 31.693 29.700 0.094 0.000 1.148 375 E HN 0.616 nan 8.360 nan 0.000 0.412 376 G N 2.883 111.674 108.800 -0.015 0.000 2.365 376 G HA2 0.156 4.119 3.960 0.006 0.000 0.249 376 G HA3 0.156 4.119 3.960 0.006 0.000 0.249 376 G C 0.370 175.101 174.900 -0.282 0.000 1.288 376 G CA -0.512 44.270 45.100 -0.530 0.000 0.887 376 G HN 0.653 nan 8.290 nan 0.000 0.524 377 L N 2.011 123.048 121.223 -0.311 0.000 2.607 377 L HA 0.136 4.480 4.340 0.006 0.000 0.228 377 L C 1.858 178.647 176.870 -0.135 0.000 1.123 377 L CA -0.108 54.636 54.840 -0.159 0.000 0.890 377 L CB 0.065 42.057 42.059 -0.112 0.000 1.103 377 L HN 0.528 nan 8.230 nan 0.000 0.468 378 S N 0.008 115.605 115.700 -0.172 0.000 2.558 378 S HA -0.063 4.411 4.470 0.006 0.000 0.288 378 S C 1.465 176.022 174.600 -0.072 0.000 1.318 378 S CA 0.303 58.436 58.200 -0.111 0.000 1.056 378 S CB 0.826 63.960 63.200 -0.110 0.000 0.853 378 S HN 0.415 nan 8.310 nan 0.000 0.505 379 S N 4.127 119.797 115.700 -0.049 0.000 2.562 379 S HA 0.219 4.693 4.470 0.006 0.000 0.221 379 S C 0.414 174.998 174.600 -0.026 0.000 0.975 379 S CA -0.154 58.025 58.200 -0.034 0.000 0.918 379 S CB -0.377 62.808 63.200 -0.026 0.000 0.772 379 S HN 0.643 nan 8.310 nan 0.000 0.531 380 I N 1.761 122.315 120.570 -0.027 0.000 2.336 380 I HA 0.331 4.505 4.170 0.006 0.000 0.292 380 I C 1.139 177.247 176.117 -0.015 0.000 0.991 380 I CA -0.737 60.553 61.300 -0.016 0.000 1.227 380 I CB 1.698 39.691 38.000 -0.011 0.000 1.366 380 I HN 0.000 nan 8.210 nan 0.000 0.466 381 K N 4.202 124.598 120.400 -0.007 0.000 2.044 381 K HA -0.214 4.110 4.320 0.006 0.000 0.210 381 K C 2.039 178.641 176.600 0.002 0.000 1.049 381 K CA 1.988 58.273 56.287 -0.003 0.000 0.927 381 K CB -0.134 32.368 32.500 0.003 0.000 0.713 381 K HN 0.816 nan 8.250 nan 0.000 0.443 382 A N 0.291 123.117 122.820 0.010 0.000 2.032 382 A HA -0.119 4.205 4.320 0.006 0.000 0.221 382 A C 2.133 179.731 177.584 0.022 0.000 1.165 382 A CA 1.943 53.992 52.037 0.020 0.000 0.645 382 A CB -0.854 18.161 19.000 0.024 0.000 0.807 382 A HN 0.469 nan 8.150 nan 0.000 0.453 383 G N -1.542 107.261 108.800 0.004 0.000 2.985 383 G HA2 0.126 4.090 3.960 0.006 0.000 0.209 383 G HA3 0.126 4.090 3.960 0.006 0.000 0.209 383 G C 0.834 175.706 174.900 -0.046 0.000 1.165 383 G CA -0.015 45.077 45.100 -0.013 0.000 0.776 383 G HN 0.603 nan 8.290 nan 0.000 0.541 384 Q N 0.504 120.288 119.800 -0.027 0.000 3.179 384 Q HA 0.281 4.625 4.340 0.006 0.000 0.328 384 Q C -0.499 175.506 176.000 0.007 0.000 1.336 384 Q CA -0.509 55.276 55.803 -0.030 0.000 0.939 384 Q CB 0.231 28.955 28.738 -0.023 0.000 1.658 384 Q HN 0.196 nan 8.270 nan 0.000 0.486 385 L N 0.954 122.204 121.223 0.045 0.000 2.380 385 L HA 0.382 4.726 4.340 0.006 0.000 0.273 385 L C -0.374 176.560 176.870 0.106 0.000 1.138 385 L CA 0.131 55.028 54.840 0.095 0.000 0.832 385 L CB 0.855 43.029 42.059 0.191 0.000 1.124 385 L HN 0.268 nan 8.230 nan 0.000 0.454 386 A N 4.815 127.650 122.820 0.026 0.000 2.337 386 A HA 0.821 5.144 4.320 0.006 0.000 0.329 386 A C -1.296 176.246 177.584 -0.069 0.000 1.146 386 A CA -0.526 51.516 52.037 0.008 0.000 0.800 386 A CB 1.431 20.431 19.000 -0.000 0.000 1.220 386 A HN 0.491 nan 8.150 nan 0.000 0.472 387 V N 2.244 122.110 119.914 -0.080 0.000 2.733 387 V HA 0.583 4.707 4.120 0.006 0.000 0.306 387 V C -0.473 175.600 176.094 -0.034 0.000 1.084 387 V CA -0.591 61.647 62.300 -0.102 0.000 0.905 387 V CB 1.662 33.329 31.823 -0.259 0.000 1.010 387 V HN 1.184 nan 8.190 nan 0.000 0.424 388 V N 5.850 125.761 119.914 -0.005 0.000 2.581 388 V HA 0.748 4.871 4.120 0.006 0.000 0.303 388 V C -0.832 175.292 176.094 0.050 0.000 1.041 388 V CA -0.318 61.991 62.300 0.016 0.000 0.907 388 V CB 1.722 33.547 31.823 0.004 0.000 0.994 388 V HN 0.739 nan 8.190 nan 0.000 0.442 389 I N 4.946 125.539 120.570 0.038 0.000 2.466 389 I HA 0.605 4.779 4.170 0.006 0.000 0.289 389 I C -0.435 175.664 176.117 -0.030 0.000 1.026 389 I CA -0.468 60.856 61.300 0.041 0.000 1.078 389 I CB 2.097 40.141 38.000 0.073 0.000 1.249 389 I HN 0.708 nan 8.210 nan 0.000 0.429 390 E N 6.398 126.545 120.200 -0.089 0.000 2.288 390 E HA 0.620 4.973 4.350 0.006 0.000 0.268 390 E C -1.177 175.163 176.600 -0.433 0.000 0.885 390 E CA -0.819 55.419 56.400 -0.270 0.000 0.767 390 E CB 3.357 32.818 29.700 -0.398 0.000 1.220 390 E HN 0.422 nan 8.360 nan 0.000 0.427 391 I N 2.360 122.670 120.570 -0.433 0.000 2.412 391 I HA 0.364 4.538 4.170 0.006 0.000 0.296 391 I C -1.063 174.750 176.117 -0.506 0.000 0.987 391 I CA -0.773 60.324 61.300 -0.339 0.000 1.180 391 I CB 0.676 38.592 38.000 -0.139 0.000 1.340 391 I HN 0.432 nan 8.210 nan 0.000 0.455 392 Y N 2.950 123.274 120.300 0.040 0.000 2.477 392 Y HA 0.339 4.893 4.550 0.007 0.000 0.347 392 Y C -0.030 175.940 175.900 0.117 0.000 0.981 392 Y CA -0.983 57.144 58.100 0.045 0.000 1.033 392 Y CB 1.447 39.921 38.460 0.024 0.000 1.245 392 Y HN 0.463 nan 8.280 nan 0.000 0.455 393 E N 1.990 122.348 120.200 0.263 0.000 2.152 393 E HA 0.272 4.626 4.350 0.006 0.000 0.285 393 E C 0.306 176.918 176.600 0.020 0.000 1.043 393 E CA -0.245 56.242 56.400 0.146 0.000 0.839 393 E CB 0.935 30.711 29.700 0.128 0.000 1.069 393 E HN 0.703 nan 8.360 nan 0.000 0.399 394 V N 1.614 121.489 119.914 -0.066 0.000 3.471 394 V HA 0.527 4.650 4.120 0.006 0.000 0.258 394 V C 0.427 176.452 176.094 -0.114 0.000 1.192 394 V CA 0.543 62.803 62.300 -0.066 0.000 1.116 394 V CB -0.049 31.750 31.823 -0.040 0.000 0.792 394 V HN 0.529 nan 8.190 nan 0.000 0.459 395 A N -0.709 121.992 122.820 -0.200 0.000 2.608 395 A HA 0.738 5.062 4.320 0.006 0.000 0.292 395 A C -2.487 174.922 177.584 -0.291 0.000 1.066 395 A CA -0.665 51.253 52.037 -0.197 0.000 0.676 395 A CB 0.572 19.468 19.000 -0.173 0.000 1.277 395 A HN -0.020 nan 8.150 nan 0.000 0.413 396 P HA -0.187 nan 4.420 nan 0.000 0.218 396 P C 1.015 178.141 177.300 -0.290 0.000 1.150 396 P CA 2.476 65.457 63.100 -0.197 0.000 0.841 396 P CB 0.225 31.854 31.700 -0.118 0.000 0.784 397 S N -3.052 112.429 115.700 -0.364 0.000 2.754 397 S HA 0.333 4.807 4.470 0.006 0.000 0.247 397 S C -0.110 174.059 174.600 -0.719 0.000 1.031 397 S CA -0.519 57.416 58.200 -0.441 0.000 1.014 397 S CB -0.569 62.487 63.200 -0.240 0.000 0.918 397 S HN -0.067 nan 8.310 nan 0.000 0.519 398 L N 1.712 122.394 121.223 -0.902 0.000 2.349 398 L HA 0.766 5.109 4.340 0.006 0.000 0.278 398 L C -1.905 174.476 176.870 -0.815 0.000 0.996 398 L CA -0.744 53.682 54.840 -0.690 0.000 0.825 398 L CB 1.019 42.853 42.059 -0.375 0.000 1.243 398 L HN 0.225 nan 8.230 nan 0.000 0.412 399 F N 5.069 124.992 119.950 -0.046 0.000 2.507 399 F HA 0.555 5.087 4.527 0.009 0.000 0.325 399 F C 0.142 175.941 175.800 -0.001 0.000 1.116 399 F CA -0.607 57.376 58.000 -0.027 0.000 0.930 399 F CB 1.839 40.807 39.000 -0.053 0.000 1.146 399 F HN 0.345 nan 8.300 nan 0.000 0.447 400 M N 3.652 123.361 119.600 0.180 0.000 2.209 400 M HA 0.563 5.047 4.480 0.006 0.000 0.355 400 M C -1.459 174.860 176.300 0.032 0.000 1.171 400 M CA -0.640 54.725 55.300 0.108 0.000 1.069 400 M CB 1.062 33.749 32.600 0.145 0.000 1.622 400 M HN 0.381 nan 8.290 nan 0.000 0.459 401 V N 4.474 124.255 119.914 -0.221 0.000 2.328 401 V HA 0.231 4.355 4.120 0.006 0.000 0.278 401 V C -0.750 175.213 176.094 -0.219 0.000 1.021 401 V CA -0.570 61.522 62.300 -0.346 0.000 0.838 401 V CB 1.295 32.660 31.823 -0.763 0.000 0.999 401 V HN 0.743 nan 8.190 nan 0.000 0.447 402 D N 4.270 124.663 120.400 -0.012 0.000 2.329 402 D HA 0.472 5.116 4.640 0.006 0.000 0.232 402 D C -0.587 175.774 176.300 0.101 0.000 1.088 402 D CA -0.078 53.980 54.000 0.097 0.000 0.835 402 D CB 1.671 42.631 40.800 0.267 0.000 1.078 402 D HN 0.287 nan 8.370 nan 0.000 0.495 403 V N 5.310 125.313 119.914 0.148 0.000 2.394 403 V HA 0.559 4.683 4.120 0.006 0.000 0.282 403 V C 0.357 176.593 176.094 0.237 0.000 1.031 403 V CA -0.664 61.779 62.300 0.239 0.000 0.881 403 V CB 1.313 33.384 31.823 0.413 0.000 0.982 403 V HN 0.461 nan 8.190 nan 0.000 0.451 404 R N 2.874 123.480 120.500 0.177 0.000 2.744 404 R HA 0.507 4.851 4.340 0.006 0.000 0.279 404 R C -0.807 175.402 176.300 -0.153 0.000 0.977 404 R CA -0.998 55.122 56.100 0.033 0.000 0.906 404 R CB 2.687 32.993 30.300 0.010 0.000 1.197 404 R HN 0.562 nan 8.270 nan 0.000 0.463 405 K N 1.431 121.525 120.400 -0.511 0.000 2.285 405 K HA 0.250 4.574 4.320 0.006 0.000 0.286 405 K C 0.399 176.829 176.600 -0.283 0.000 1.072 405 K CA 0.028 55.933 56.287 -0.636 0.000 0.913 405 K CB 1.233 33.100 32.500 -1.055 0.000 1.067 405 K HN 0.789 nan 8.250 nan 0.000 0.479 406 A N 3.687 126.401 122.820 -0.176 0.000 1.984 406 A HA 0.290 4.614 4.320 0.006 0.000 0.214 406 A C 0.322 177.855 177.584 -0.085 0.000 1.173 406 A CA 1.020 52.998 52.037 -0.097 0.000 0.673 406 A CB 0.156 19.124 19.000 -0.055 0.000 0.830 406 A HN 0.709 nan 8.150 nan 0.000 0.453 407 A N -2.868 119.895 122.820 -0.094 0.000 2.605 407 A HA 0.652 4.976 4.320 0.006 0.000 0.294 407 A C 0.111 177.664 177.584 -0.052 0.000 1.062 407 A CA 0.152 52.154 52.037 -0.060 0.000 0.682 407 A CB 0.080 19.062 19.000 -0.029 0.000 1.278 407 A HN 2.129 nan 8.150 nan 0.000 0.410 408 G N 0.095 108.877 108.800 -0.029 0.000 2.384 408 G HA2 0.269 4.233 3.960 0.006 0.000 0.668 408 G HA3 0.269 4.233 3.960 0.006 0.000 0.668 408 G C -0.873 174.029 174.900 0.003 0.000 1.280 408 G CA -0.334 44.764 45.100 -0.003 0.000 0.992 408 G HN 0.969 nan 8.290 nan 0.000 0.512 409 E N -0.123 120.094 120.200 0.028 0.000 2.313 409 E HA 0.453 4.807 4.350 0.006 0.000 0.276 409 E C 1.275 177.884 176.600 0.015 0.000 1.031 409 E CA 0.131 56.551 56.400 0.033 0.000 0.857 409 E CB 1.112 30.835 29.700 0.038 0.000 1.040 409 E HN 0.469 nan 8.360 nan 0.000 0.408 410 T N 3.025 117.570 114.554 -0.015 0.000 2.684 410 T HA -0.178 4.176 4.350 0.006 0.000 0.267 410 T C 1.754 176.266 174.700 -0.313 0.000 1.036 410 T CA 1.168 63.189 62.100 -0.132 0.000 1.148 410 T CB -0.068 68.772 68.868 -0.047 0.000 0.863 410 T HN 0.387 nan 8.240 nan 0.000 0.436 411 L N 0.507 121.533 121.223 -0.328 0.000 2.131 411 L HA -0.073 4.271 4.340 0.006 0.000 0.210 411 L C 2.743 179.575 176.870 -0.063 0.000 1.092 411 L CA 1.165 55.836 54.840 -0.282 0.000 0.759 411 L CB -0.417 41.405 42.059 -0.394 0.000 0.903 411 L HN 0.239 nan 8.230 nan 0.000 0.435 412 E N -0.282 119.918 120.200 -0.001 0.000 2.072 412 E HA -0.245 4.108 4.350 0.006 0.000 0.190 412 E C 2.062 178.780 176.600 0.196 0.000 0.982 412 E CA 1.038 57.496 56.400 0.097 0.000 0.803 412 E CB -0.278 29.479 29.700 0.095 0.000 0.755 412 E HN 0.391 nan 8.360 nan 0.000 0.453 413 Y N 0.568 120.891 120.300 0.039 0.000 2.165 413 Y HA -0.243 4.310 4.550 0.006 0.000 0.286 413 Y C 1.956 178.026 175.900 0.284 0.000 1.155 413 Y CA 2.521 60.689 58.100 0.114 0.000 1.164 413 Y CB -0.581 37.865 38.460 -0.024 0.000 0.978 413 Y HN 0.278 nan 8.280 nan 0.000 0.513 414 H N -0.595 118.494 119.070 0.031 0.000 2.387 414 H HA -0.139 4.421 4.556 0.006 0.000 0.299 414 H C 2.322 177.654 175.328 0.008 0.000 1.090 414 H CA 1.226 57.249 56.048 -0.042 0.000 1.332 414 H CB 0.013 29.775 29.762 0.001 0.000 1.386 414 H HN 0.282 nan 8.280 nan 0.000 0.516 415 K N 0.986 121.490 120.400 0.173 0.000 2.026 415 K HA -0.193 4.131 4.320 0.006 0.000 0.208 415 K C 2.059 178.724 176.600 0.108 0.000 1.048 415 K CA 1.428 57.784 56.287 0.115 0.000 0.929 415 K CB -0.257 32.308 32.500 0.107 0.000 0.713 415 K HN 0.205 nan 8.250 nan 0.000 0.439 416 F N 0.917 120.892 119.950 0.041 0.000 2.065 416 F HA -0.314 4.216 4.527 0.006 0.000 0.298 416 F C 2.187 177.964 175.800 -0.039 0.000 1.112 416 F CA 2.022 60.042 58.000 0.033 0.000 1.212 416 F CB -0.814 38.232 39.000 0.077 0.000 0.975 416 F HN 0.176 nan 8.300 nan 0.000 0.476 417 Y N 1.518 121.639 120.300 -0.297 0.000 2.181 417 Y HA -0.224 4.330 4.550 0.006 0.000 0.288 417 Y C 2.699 178.407 175.900 -0.321 0.000 1.146 417 Y CA 2.403 60.260 58.100 -0.405 0.000 1.164 417 Y CB -0.684 37.614 38.460 -0.270 0.000 0.982 417 Y HN 0.134 nan 8.280 nan 0.000 0.515 418 K N 0.565 120.854 120.400 -0.184 0.000 2.032 418 K HA -0.302 4.022 4.320 0.006 0.000 0.209 418 K C 2.208 178.633 176.600 -0.293 0.000 1.048 418 K CA 2.125 58.284 56.287 -0.213 0.000 0.927 418 K CB -0.279 32.177 32.500 -0.075 0.000 0.712 418 K HN 0.231 nan 8.250 nan 0.000 0.441 419 K N 1.021 121.260 120.400 -0.268 0.000 2.026 419 K HA -0.143 4.181 4.320 0.006 0.000 0.208 419 K C 2.202 178.594 176.600 -0.347 0.000 1.048 419 K CA 1.159 57.299 56.287 -0.244 0.000 0.929 419 K CB -0.522 31.887 32.500 -0.153 0.000 0.713 419 K HN 0.156 nan 8.250 nan 0.000 0.439 420 L N 0.727 121.612 121.223 -0.563 0.000 1.978 420 L HA -0.293 4.051 4.340 0.006 0.000 0.218 420 L C 2.083 178.676 176.870 -0.461 0.000 1.075 420 L CA 2.101 56.598 54.840 -0.572 0.000 0.767 420 L CB -0.941 40.614 42.059 -0.839 0.000 0.890 420 L HN 0.376 nan 8.230 nan 0.000 0.434 421 C N -0.548 118.399 119.300 -0.589 0.000 2.411 421 C HA -0.134 4.330 4.460 0.006 0.000 0.279 421 C C 3.200 177.961 174.990 -0.381 0.000 1.288 421 C CA 1.091 59.772 59.018 -0.561 0.000 1.764 421 C CB -1.503 25.838 27.740 -0.664 0.000 1.974 421 C HN 0.843 nan 8.230 nan 0.000 0.498 422 S N 0.518 116.036 115.700 -0.302 0.000 2.428 422 S HA -0.102 4.372 4.470 0.006 0.000 0.230 422 S C 1.582 176.077 174.600 -0.174 0.000 1.014 422 S CA 1.221 59.296 58.200 -0.208 0.000 0.957 422 S CB -0.292 62.810 63.200 -0.164 0.000 0.784 422 S HN 0.554 nan 8.310 nan 0.000 0.499 423 K N 0.646 120.935 120.400 -0.185 0.000 2.366 423 K HA 0.356 4.680 4.320 0.006 0.000 0.198 423 K C 1.089 177.606 176.600 -0.137 0.000 1.044 423 K CA 0.557 56.761 56.287 -0.139 0.000 0.973 423 K CB -0.082 32.343 32.500 -0.125 0.000 0.767 423 K HN 0.402 nan 8.250 nan 0.000 0.475 424 L N 0.582 121.688 121.223 -0.195 0.000 3.014 424 L HA 0.143 4.487 4.340 0.006 0.000 0.263 424 L C 1.461 178.199 176.870 -0.221 0.000 1.207 424 L CA -0.139 54.586 54.840 -0.192 0.000 1.017 424 L CB 0.236 42.152 42.059 -0.238 0.000 1.360 424 L HN 0.225 nan 8.230 nan 0.000 0.560 425 E N 0.286 120.369 120.200 -0.195 0.000 2.267 425 E HA -0.246 4.108 4.350 0.006 0.000 0.197 425 E C 0.956 177.488 176.600 -0.113 0.000 0.998 425 E CA 1.176 57.469 56.400 -0.179 0.000 0.830 425 E CB 0.076 29.690 29.700 -0.144 0.000 0.751 425 E HN 0.468 nan 8.360 nan 0.000 0.491 426 N N 1.511 120.164 118.700 -0.078 0.000 2.106 426 N HA -0.135 4.609 4.740 0.006 0.000 0.188 426 N C 2.242 177.757 175.510 0.009 0.000 1.029 426 N CA 1.690 54.724 53.050 -0.027 0.000 0.848 426 N CB -0.355 38.123 38.487 -0.015 0.000 1.007 426 N HN 0.580 nan 8.380 nan 0.000 0.423 427 I N -1.638 118.931 120.570 -0.001 0.000 2.928 427 I HA 0.112 4.286 4.170 0.006 0.000 0.266 427 I C 0.293 176.487 176.117 0.130 0.000 1.234 427 I CA 0.310 61.655 61.300 0.075 0.000 1.483 427 I CB -0.096 37.965 38.000 0.102 0.000 1.097 427 I HN -0.144 nan 8.210 nan 0.000 0.455 428 I N 2.465 123.035 120.570 -0.000 0.000 2.496 428 I HA 0.012 4.186 4.170 0.006 0.000 0.285 428 I C -0.131 176.094 176.117 0.180 0.000 1.080 428 I CA -0.147 61.168 61.300 0.024 0.000 1.404 428 I CB 0.466 38.311 38.000 -0.258 0.000 1.403 428 I HN 0.358 nan 8.210 nan 0.000 0.539 429 W N 8.039 129.395 121.300 0.093 0.000 2.417 429 W HA 0.363 5.026 4.660 0.006 0.000 0.317 429 W C 0.499 177.048 176.519 0.051 0.000 1.121 429 W CA -1.043 56.344 57.345 0.071 0.000 1.208 429 W CB 0.995 30.511 29.460 0.092 0.000 1.253 429 W HN 0.691 nan 8.180 nan 0.000 0.533 430 R N 0.000 119.963 120.500 -0.894 0.000 2.786 430 R HA 0.000 4.344 4.340 0.006 0.000 0.208 430 R CA 0.000 55.638 56.100 -0.770 0.000 0.921 430 R CB 0.000 29.689 30.300 -1.019 0.000 0.687 430 R HN 0.000 nan 8.270 nan 0.000 0.535