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 1jfz_1_C DATA FIRST_RESID 400 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGRH 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 400 G HA2 0.000 nan 3.960 nan 0.000 0.244 400 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 400 G C 0.000 174.900 174.900 -0.000 0.000 0.946 400 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 401 M N -1.041 118.566 119.600 0.011 0.000 2.073 401 M HA 0.549 5.029 4.480 -0.000 0.000 0.423 401 M C 0.821 177.132 176.300 0.019 0.000 2.145 401 M CA -0.201 55.108 55.300 0.016 0.000 1.350 401 M CB -0.140 32.472 32.600 0.021 0.000 3.110 401 M HN -0.217 nan 8.290 nan 0.000 0.885 402 K N -0.062 120.354 120.400 0.027 0.000 2.476 402 K HA 0.267 4.587 4.320 -0.000 0.000 0.196 402 K C 1.132 177.770 176.600 0.064 0.000 1.025 402 K CA 0.137 56.443 56.287 0.032 0.000 1.138 402 K CB -0.005 32.510 32.500 0.025 0.000 0.860 402 K HN 0.357 nan 8.250 nan 0.000 0.515 403 M N 0.122 119.776 119.600 0.089 0.000 2.248 403 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 403 M C 1.733 178.187 176.300 0.257 0.000 1.079 403 M CA 1.227 56.651 55.300 0.206 0.000 1.150 403 M CB -0.439 32.268 32.600 0.179 0.000 1.366 403 M HN 0.149 nan 8.290 nan 0.000 0.433 404 L N 0.248 121.516 121.223 0.076 0.000 1.971 404 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 404 L C 2.379 179.187 176.870 -0.103 0.000 1.072 404 L CA 1.392 56.185 54.840 -0.079 0.000 0.758 404 L CB -1.219 40.780 42.059 -0.100 0.000 0.889 404 L HN 0.275 nan 8.230 nan 0.000 0.433 405 E N 0.374 120.554 120.200 -0.033 0.000 2.169 405 E HA -0.353 3.997 4.350 -0.000 0.000 0.202 405 E C 1.977 178.566 176.600 -0.017 0.000 1.016 405 E CA 1.968 58.355 56.400 -0.023 0.000 0.817 405 E CB -0.546 29.154 29.700 0.000 0.000 0.736 405 E HN 0.661 nan 8.360 nan 0.000 0.462 406 Q N 0.511 120.332 119.800 0.035 0.000 2.046 406 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 406 Q C 2.293 178.250 176.000 -0.071 0.000 0.975 406 Q CA 1.045 56.897 55.803 0.082 0.000 0.836 406 Q CB -0.150 28.766 28.738 0.297 0.000 0.896 406 Q HN 0.247 nan 8.270 nan 0.000 0.428 407 L N 1.265 122.251 121.223 -0.395 0.000 2.017 407 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 407 L C 1.833 178.532 176.870 -0.285 0.000 1.073 407 L CA 2.076 56.501 54.840 -0.691 0.000 0.745 407 L CB -0.557 40.857 42.059 -1.075 0.000 0.894 407 L HN 0.295 nan 8.230 nan 0.000 0.432 408 E N -0.309 119.788 120.200 -0.171 0.000 2.058 408 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 408 E C 2.125 178.709 176.600 -0.026 0.000 0.997 408 E CA 1.667 58.044 56.400 -0.038 0.000 0.801 408 E CB -0.307 29.387 29.700 -0.009 0.000 0.746 408 E HN 0.549 nan 8.360 nan 0.000 0.450 409 K N 1.651 122.030 120.400 -0.035 0.000 2.097 409 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 409 K C 1.766 178.357 176.600 -0.016 0.000 1.049 409 K CA 1.386 57.664 56.287 -0.015 0.000 0.933 409 K CB 0.037 32.535 32.500 -0.004 0.000 0.717 409 K HN -0.055 nan 8.250 nan 0.000 0.442 410 K N 0.343 120.722 120.400 -0.034 0.000 2.283 410 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 410 K C 1.946 178.525 176.600 -0.036 0.000 1.048 410 K CA 0.788 57.060 56.287 -0.026 0.000 0.948 410 K CB -0.019 32.469 32.500 -0.019 0.000 0.742 410 K HN 0.141 nan 8.250 nan 0.000 0.458 411 L N -0.170 121.027 121.223 -0.044 0.000 2.375 411 L HA 0.179 4.519 4.340 -0.000 0.000 0.215 411 L C 0.833 177.710 176.870 0.013 0.000 1.108 411 L CA 1.263 56.080 54.840 -0.037 0.000 0.830 411 L CB 0.139 42.165 42.059 -0.055 0.000 0.959 411 L HN 0.339 nan 8.230 nan 0.000 0.457 412 G N -1.029 107.791 108.800 0.035 0.000 2.160 412 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 412 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 412 G C -0.141 174.868 174.900 0.183 0.000 1.022 412 G CA 0.401 45.539 45.100 0.063 0.000 0.741 412 G HN 0.474 nan 8.290 nan 0.000 0.508 413 Y N -0.123 120.188 120.300 0.018 0.000 2.436 413 Y HA 0.530 5.081 4.550 0.000 0.000 0.327 413 Y C -0.499 175.439 175.900 0.064 0.000 1.138 413 Y CA -0.395 57.734 58.100 0.048 0.000 1.042 413 Y CB 1.438 39.926 38.460 0.046 0.000 1.302 413 Y HN 0.177 nan 8.280 nan 0.000 0.439 414 T N 7.016 121.229 114.554 -0.568 0.000 2.772 414 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 414 T C -0.830 173.510 174.700 -0.599 0.000 0.994 414 T CA -0.310 61.572 62.100 -0.365 0.000 0.951 414 T CB 0.051 68.774 68.868 -0.241 0.000 0.933 414 T HN 0.346 nan 8.240 nan 0.000 0.447 415 F N 2.543 122.283 119.950 -0.350 0.000 2.484 415 F HA 0.259 4.786 4.527 -0.000 0.000 0.360 415 F C 1.718 177.441 175.800 -0.130 0.000 1.101 415 F CA -0.476 57.431 58.000 -0.155 0.000 1.251 415 F CB 0.877 39.874 39.000 -0.005 0.000 1.132 415 F HN 0.530 nan 8.300 nan 0.000 0.570 416 K N 0.542 120.940 120.400 -0.004 0.000 2.057 416 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 416 K C 0.273 176.917 176.600 0.074 0.000 1.050 416 K CA 1.249 57.538 56.287 0.002 0.000 0.935 416 K CB 0.024 32.508 32.500 -0.027 0.000 0.715 416 K HN 0.413 nan 8.250 nan 0.000 0.439 417 D N 0.336 120.833 120.400 0.161 0.000 2.460 417 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 417 D C 0.295 176.707 176.300 0.187 0.000 1.079 417 D CA -0.133 53.957 54.000 0.150 0.000 0.864 417 D CB 0.918 41.795 40.800 0.128 0.000 1.048 417 D HN -0.206 nan 8.370 nan 0.000 0.523 418 K N 1.193 121.645 120.400 0.086 0.000 2.001 418 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 418 K C 1.922 178.484 176.600 -0.063 0.000 1.050 418 K CA 1.455 57.739 56.287 -0.005 0.000 0.934 418 K CB -0.956 31.537 32.500 -0.012 0.000 0.718 418 K HN 0.514 nan 8.250 nan 0.000 0.443 419 S N 1.099 116.790 115.700 -0.014 0.000 2.440 419 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 419 S C 1.988 176.577 174.600 -0.018 0.000 1.010 419 S CA 0.953 59.144 58.200 -0.015 0.000 0.972 419 S CB -0.420 62.787 63.200 0.013 0.000 0.774 419 S HN 0.146 nan 8.310 nan 0.000 0.501 420 L N 1.074 122.305 121.223 0.014 0.000 2.046 420 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 420 L C 2.395 179.219 176.870 -0.078 0.000 1.077 420 L CA 1.479 56.350 54.840 0.051 0.000 0.747 420 L CB -0.605 41.581 42.059 0.212 0.000 0.896 420 L HN 0.390 nan 8.230 nan 0.000 0.432 421 L N -0.890 120.111 121.223 -0.370 0.000 2.027 421 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 421 L C 2.486 179.169 176.870 -0.312 0.000 1.074 421 L CA 1.626 56.063 54.840 -0.670 0.000 0.745 421 L CB -0.328 41.059 42.059 -1.120 0.000 0.898 421 L HN 0.401 nan 8.230 nan 0.000 0.433 422 E N -0.166 119.907 120.200 -0.211 0.000 2.130 422 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 422 E C 2.047 178.617 176.600 -0.050 0.000 0.998 422 E CA 1.553 57.883 56.400 -0.117 0.000 0.806 422 E CB -0.139 29.515 29.700 -0.076 0.000 0.738 422 E HN 0.440 nan 8.360 nan 0.000 0.459 423 K N 1.089 121.476 120.400 -0.022 0.000 2.025 423 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 423 K C 2.144 178.808 176.600 0.106 0.000 1.049 423 K CA 1.224 57.537 56.287 0.044 0.000 0.933 423 K CB -0.135 32.387 32.500 0.036 0.000 0.714 423 K HN 0.077 nan 8.250 nan 0.000 0.438 424 A N 0.752 123.610 122.820 0.064 0.000 2.121 424 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 424 A C 1.736 179.387 177.584 0.113 0.000 1.154 424 A CA 0.816 52.920 52.037 0.111 0.000 0.679 424 A CB -0.184 18.828 19.000 0.020 0.000 0.795 424 A HN 0.292 nan 8.150 nan 0.000 0.458 425 L N -0.507 120.759 121.223 0.073 0.000 2.477 425 L HA 0.106 4.446 4.340 -0.000 0.000 0.220 425 L C 0.422 177.405 176.870 0.189 0.000 1.106 425 L CA 1.125 56.009 54.840 0.073 0.000 0.851 425 L CB -0.784 41.267 42.059 -0.012 0.000 0.994 425 L HN 0.145 nan 8.230 nan 0.000 0.462 426 T N 0.358 115.057 114.554 0.242 0.000 2.738 426 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 426 T C 0.159 175.036 174.700 0.296 0.000 0.962 426 T CA -0.365 61.861 62.100 0.210 0.000 0.972 426 T CB 0.696 69.630 68.868 0.110 0.000 0.928 426 T HN 0.086 nan 8.240 nan 0.000 0.474 427 H N 2.704 121.896 119.070 0.204 0.000 2.771 427 H HA 0.074 4.630 4.556 -0.000 0.000 0.364 427 H C 1.303 176.571 175.328 -0.099 0.000 1.133 427 H CA -0.067 55.969 56.048 -0.021 0.000 1.423 427 H CB 1.124 30.971 29.762 0.143 0.000 1.425 427 H HN 0.460 nan 8.280 nan 0.000 0.606 428 V N 3.871 123.296 119.914 -0.815 0.000 2.720 428 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 428 V C 2.229 178.142 176.094 -0.302 0.000 1.082 428 V CA 2.380 64.209 62.300 -0.784 0.000 1.101 428 V CB -0.735 30.337 31.823 -1.251 0.000 0.693 428 V HN 0.863 nan 8.190 nan 0.000 0.479 429 S N -0.914 114.786 115.700 -0.001 0.000 2.382 429 S HA -0.282 4.188 4.470 -0.000 0.000 0.228 429 S C 1.998 176.667 174.600 0.114 0.000 1.027 429 S CA 1.808 60.092 58.200 0.139 0.000 0.991 429 S CB -0.911 62.472 63.200 0.305 0.000 0.823 429 S HN 0.759 nan 8.310 nan 0.000 0.469 430 Y N 2.321 122.663 120.300 0.070 0.000 2.163 430 Y HA 0.195 4.745 4.550 -0.000 0.000 0.288 430 Y C 1.282 177.200 175.900 0.029 0.000 1.136 430 Y CA 1.307 59.441 58.100 0.056 0.000 1.147 430 Y CB -0.108 38.403 38.460 0.085 0.000 0.987 430 Y HN 0.432 nan 8.280 nan 0.000 0.509 431 S N 0.024 115.843 115.700 0.199 0.000 2.677 431 S HA 0.247 4.716 4.470 -0.000 0.000 0.283 431 S C 0.183 174.833 174.600 0.085 0.000 1.159 431 S CA -0.807 57.467 58.200 0.124 0.000 1.001 431 S CB 0.935 64.266 63.200 0.218 0.000 1.032 431 S HN 0.421 nan 8.310 nan 0.000 0.487 432 K N 3.409 123.827 120.400 0.030 0.000 2.400 432 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 432 K C 0.769 177.467 176.600 0.163 0.000 1.033 432 K CA 0.420 56.707 56.287 -0.001 0.000 1.021 432 K CB -0.001 32.472 32.500 -0.046 0.000 0.808 432 K HN 0.426 nan 8.250 nan 0.000 0.505 433 K N 0.668 121.152 120.400 0.140 0.000 2.354 433 K HA 0.131 4.450 4.320 -0.000 0.000 0.194 433 K C -0.384 176.262 176.600 0.077 0.000 1.038 433 K CA 0.313 56.659 56.287 0.098 0.000 1.052 433 K CB 0.837 33.367 32.500 0.050 0.000 0.861 433 K HN 0.106 nan 8.250 nan 0.000 0.535 434 E N 1.118 121.398 120.200 0.133 0.000 3.011 434 E HA 0.074 4.424 4.350 -0.000 0.000 0.315 434 E C -1.165 175.498 176.600 0.105 0.000 1.176 434 E CA -0.369 56.064 56.400 0.056 0.000 0.819 434 E CB 0.503 30.239 29.700 0.061 0.000 1.508 434 E HN 0.255 nan 8.360 nan 0.000 0.381 435 H N -0.853 118.203 119.070 -0.023 0.000 2.824 435 H HA 0.196 4.752 4.556 -0.000 0.000 0.345 435 H C 0.335 175.641 175.328 -0.036 0.000 1.252 435 H CA -0.935 55.065 56.048 -0.079 0.000 1.246 435 H CB 0.252 29.870 29.762 -0.241 0.000 1.908 435 H HN 0.322 nan 8.280 nan 0.000 0.601 436 Y N -1.003 119.372 120.300 0.125 0.000 2.516 436 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 436 Y C 2.127 178.069 175.900 0.071 0.000 1.131 436 Y CA 0.618 58.764 58.100 0.076 0.000 1.281 436 Y CB -0.444 38.084 38.460 0.114 0.000 1.013 436 Y HN 0.765 nan 8.280 nan 0.000 0.554 437 E N 0.977 121.235 120.200 0.097 0.000 2.136 437 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 437 E C 1.306 178.010 176.600 0.174 0.000 1.019 437 E CA 2.449 58.958 56.400 0.182 0.000 0.819 437 E CB -0.079 29.690 29.700 0.115 0.000 0.739 437 E HN 0.608 nan 8.360 nan 0.000 0.458 438 T N 0.777 115.365 114.554 0.056 0.000 2.896 438 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 438 T C 1.862 176.665 174.700 0.172 0.000 1.050 438 T CA 0.770 62.919 62.100 0.082 0.000 1.140 438 T CB -0.072 68.784 68.868 -0.019 0.000 0.877 438 T HN 0.141 nan 8.240 nan 0.000 0.457 439 L N 1.169 122.488 121.223 0.160 0.000 2.275 439 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 439 L C 2.679 179.673 176.870 0.206 0.000 1.119 439 L CA 1.116 56.064 54.840 0.179 0.000 0.790 439 L CB -0.507 41.648 42.059 0.159 0.000 0.919 439 L HN 0.336 nan 8.230 nan 0.000 0.443 440 E N 0.347 120.702 120.200 0.258 0.000 2.107 440 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 440 E C 2.167 178.907 176.600 0.233 0.000 0.982 440 E CA 0.818 57.369 56.400 0.250 0.000 0.809 440 E CB -0.089 29.806 29.700 0.325 0.000 0.756 440 E HN 0.403 nan 8.360 nan 0.000 0.459 441 F N 1.077 121.094 119.950 0.112 0.000 2.161 441 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 441 F C 2.011 177.844 175.800 0.054 0.000 1.089 441 F CA 1.295 59.341 58.000 0.077 0.000 1.282 441 F CB -0.102 38.934 39.000 0.060 0.000 1.010 441 F HN 0.169 nan 8.300 nan 0.000 0.485 442 L N 0.060 121.398 121.223 0.192 0.000 2.068 442 L HA 0.196 4.536 4.340 -0.000 0.000 0.204 442 L C 2.497 179.362 176.870 -0.009 0.000 1.076 442 L CA 2.060 56.947 54.840 0.079 0.000 0.753 442 L CB -1.601 40.553 42.059 0.158 0.000 0.910 442 L HN 0.109 nan 8.230 nan 0.000 0.439 443 G N -0.649 108.185 108.800 0.056 0.000 2.475 443 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 443 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 443 G C 1.418 176.314 174.900 -0.007 0.000 1.125 443 G CA 0.933 46.056 45.100 0.038 0.000 0.755 443 G HN 0.524 nan 8.290 nan 0.000 0.565 444 D N 1.043 121.441 120.400 -0.003 0.000 2.092 444 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 444 D C 2.782 179.022 176.300 -0.100 0.000 0.994 444 D CA 1.447 55.437 54.000 -0.017 0.000 0.828 444 D CB -0.249 40.490 40.800 -0.101 0.000 0.963 444 D HN 0.252 nan 8.370 nan 0.000 0.450 445 A N 0.910 123.618 122.820 -0.187 0.000 1.855 445 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 445 A C 2.417 179.854 177.584 -0.245 0.000 1.191 445 A CA 1.458 53.371 52.037 -0.207 0.000 0.613 445 A CB -1.030 17.835 19.000 -0.226 0.000 0.829 445 A HN 0.373 nan 8.150 nan 0.000 0.442 446 L N 0.123 121.141 121.223 -0.343 0.000 1.990 446 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 446 L C 2.359 178.675 176.870 -0.923 0.000 1.072 446 L CA 2.332 56.798 54.840 -0.622 0.000 0.755 446 L CB -0.427 41.235 42.059 -0.663 0.000 0.889 446 L HN 0.174 nan 8.230 nan 0.000 0.432 447 V N 0.227 119.741 119.914 -0.668 0.000 2.343 447 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 447 V C 2.397 178.284 176.094 -0.344 0.000 1.051 447 V CA 1.954 63.859 62.300 -0.658 0.000 1.036 447 V CB -1.208 30.423 31.823 -0.320 0.000 0.654 447 V HN 0.647 nan 8.190 nan 0.000 0.451 448 N N 0.376 118.995 118.700 -0.135 0.000 2.137 448 N HA -0.249 4.491 4.740 -0.000 0.000 0.190 448 N C 1.658 177.156 175.510 -0.019 0.000 1.017 448 N CA 1.874 54.911 53.050 -0.022 0.000 0.859 448 N CB -0.350 38.125 38.487 -0.019 0.000 1.002 448 N HN 0.482 nan 8.380 nan 0.000 0.428 449 F N 0.204 120.001 119.950 -0.254 0.000 2.113 449 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 449 F C 1.649 177.418 175.800 -0.051 0.000 1.103 449 F CA 1.031 58.920 58.000 -0.185 0.000 1.248 449 F CB -0.802 38.035 39.000 -0.272 0.000 0.999 449 F HN -0.063 nan 8.300 nan 0.000 0.475 450 F N 0.937 120.496 119.950 -0.652 0.000 2.091 450 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 450 F C 2.554 178.228 175.800 -0.209 0.000 1.103 450 F CA 1.335 58.892 58.000 -0.738 0.000 1.228 450 F CB -1.428 36.904 39.000 -1.113 0.000 0.984 450 F HN 0.065 nan 8.300 nan 0.000 0.477 451 I N -1.302 119.310 120.570 0.071 0.000 2.716 451 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 451 I C 2.109 178.282 176.117 0.094 0.000 1.172 451 I CA 0.318 61.709 61.300 0.153 0.000 1.478 451 I CB -0.115 37.987 38.000 0.171 0.000 1.104 451 I HN -0.138 nan 8.210 nan 0.000 0.439 452 V N 0.436 120.392 119.914 0.069 0.000 2.548 452 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 452 V C 2.094 178.247 176.094 0.098 0.000 1.055 452 V CA 1.836 64.183 62.300 0.077 0.000 1.065 452 V CB -0.470 31.406 31.823 0.088 0.000 0.681 452 V HN 0.406 nan 8.190 nan 0.000 0.462 453 D N -0.131 120.329 120.400 0.100 0.000 2.117 453 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 453 D C 1.924 178.300 176.300 0.126 0.000 0.982 453 D CA 1.014 55.084 54.000 0.117 0.000 0.828 453 D CB -0.012 40.816 40.800 0.046 0.000 0.967 453 D HN 0.284 nan 8.370 nan 0.000 0.464 454 L N 0.167 121.464 121.223 0.124 0.000 2.072 454 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 454 L C 2.154 179.123 176.870 0.165 0.000 1.079 454 L CA 0.966 55.848 54.840 0.071 0.000 0.752 454 L CB -0.780 41.205 42.059 -0.124 0.000 0.906 454 L HN 0.106 nan 8.230 nan 0.000 0.436 455 L N -0.949 120.341 121.223 0.112 0.000 1.970 455 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 455 L C 2.635 179.572 176.870 0.111 0.000 1.071 455 L CA 2.122 57.023 54.840 0.103 0.000 0.751 455 L CB -1.200 40.892 42.059 0.054 0.000 0.889 455 L HN 0.198 nan 8.230 nan 0.000 0.432 456 V N -0.756 119.211 119.914 0.087 0.000 2.490 456 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 456 V C 2.447 178.558 176.094 0.029 0.000 1.061 456 V CA 2.025 64.365 62.300 0.067 0.000 1.064 456 V CB -0.158 31.702 31.823 0.062 0.000 0.670 456 V HN 0.689 nan 8.190 nan 0.000 0.461 457 Q N -1.134 118.671 119.800 0.009 0.000 1.994 457 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 457 Q C 1.959 177.810 176.000 -0.247 0.000 0.976 457 Q CA 2.288 57.992 55.803 -0.164 0.000 0.828 457 Q CB -0.179 28.409 28.738 -0.251 0.000 0.894 457 Q HN 0.791 nan 8.270 nan 0.000 0.432 458 Y N 0.079 120.380 120.300 0.001 0.000 2.482 458 Y HA 0.155 4.705 4.550 0.000 0.000 0.270 458 Y C 1.020 176.946 175.900 0.043 0.000 1.152 458 Y CA -0.272 57.832 58.100 0.006 0.000 1.292 458 Y CB 0.536 38.983 38.460 -0.022 0.000 1.070 458 Y HN -0.058 nan 8.280 nan 0.000 0.528 459 S N 2.097 117.906 115.700 0.182 0.000 2.558 459 S HA -0.043 4.427 4.470 -0.000 0.000 0.287 459 S C -1.083 173.592 174.600 0.125 0.000 1.321 459 S CA -1.072 57.256 58.200 0.214 0.000 1.048 459 S CB 0.627 63.988 63.200 0.268 0.000 0.844 459 S HN 0.118 nan 8.310 nan 0.000 0.512 460 P HA -0.083 nan 4.420 nan 0.000 0.214 460 P C -0.150 177.119 177.300 -0.053 0.000 1.162 460 P CA 1.198 64.296 63.100 -0.004 0.000 0.879 460 P CB -0.383 31.285 31.700 -0.054 0.000 0.786 461 N N -1.472 117.150 118.700 -0.130 0.000 2.335 461 N HA 0.405 5.145 4.740 -0.000 0.000 0.304 461 N C -0.574 174.936 175.510 -0.000 0.000 1.135 461 N CA -0.931 52.049 53.050 -0.116 0.000 0.817 461 N CB 1.426 39.782 38.487 -0.218 0.000 1.294 461 N HN -0.369 nan 8.380 nan 0.000 0.497 462 K N 0.607 121.021 120.400 0.025 0.000 3.095 462 K HA 0.240 4.560 4.320 -0.000 0.000 0.220 462 K C -0.685 175.961 176.600 0.076 0.000 1.216 462 K CA -0.235 56.097 56.287 0.075 0.000 1.167 462 K CB 0.336 32.861 32.500 0.042 0.000 1.199 462 K HN 0.383 nan 8.250 nan 0.000 0.458 463 R N 0.723 121.286 120.500 0.105 0.000 2.254 463 R HA 0.062 4.402 4.340 -0.000 0.000 0.318 463 R C 0.958 177.335 176.300 0.128 0.000 1.031 463 R CA -0.195 55.960 56.100 0.092 0.000 0.905 463 R CB 0.838 31.174 30.300 0.060 0.000 1.050 463 R HN 0.133 nan 8.270 nan 0.000 0.456 464 E N 2.808 123.051 120.200 0.072 0.000 2.065 464 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 464 E C 1.650 178.275 176.600 0.042 0.000 1.016 464 E CA 2.283 58.713 56.400 0.049 0.000 0.818 464 E CB -0.370 29.346 29.700 0.026 0.000 0.749 464 E HN 0.880 nan 8.360 nan 0.000 0.453 465 G N -1.061 107.767 108.800 0.046 0.000 2.479 465 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 465 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 465 G C 1.495 176.424 174.900 0.048 0.000 1.115 465 G CA 0.885 46.004 45.100 0.031 0.000 0.757 465 G HN 0.382 nan 8.290 nan 0.000 0.560 466 F N 0.483 120.387 119.950 -0.075 0.000 2.274 466 F HA 0.294 4.821 4.527 -0.000 0.000 0.288 466 F C 2.356 178.119 175.800 -0.062 0.000 1.069 466 F CA 0.241 58.179 58.000 -0.104 0.000 1.343 466 F CB -0.173 38.752 39.000 -0.126 0.000 1.089 466 F HN 0.005 nan 8.300 nan 0.000 0.517 467 L N -0.170 121.039 121.223 -0.023 0.000 2.043 467 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 467 L C 2.644 179.403 176.870 -0.185 0.000 1.075 467 L CA 1.736 56.509 54.840 -0.111 0.000 0.752 467 L CB -1.174 40.901 42.059 0.028 0.000 0.891 467 L HN 0.155 nan 8.230 nan 0.000 0.432 468 S N -0.730 114.895 115.700 -0.125 0.000 2.348 468 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 468 S C -0.284 174.226 174.600 -0.151 0.000 1.033 468 S CA 1.518 59.653 58.200 -0.109 0.000 1.010 468 S CB -0.884 62.276 63.200 -0.067 0.000 0.891 468 S HN 0.216 nan 8.310 nan 0.000 0.442 469 P HA -0.117 nan 4.420 nan 0.000 0.215 469 P C 1.490 178.658 177.300 -0.221 0.000 1.163 469 P CA 1.048 64.031 63.100 -0.195 0.000 0.894 469 P CB -0.097 31.461 31.700 -0.236 0.000 0.791 470 L N -0.825 120.173 121.223 -0.375 0.000 2.083 470 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 470 L C 2.577 179.341 176.870 -0.176 0.000 1.083 470 L CA 1.618 56.278 54.840 -0.300 0.000 0.752 470 L CB -0.590 41.199 42.059 -0.450 0.000 0.899 470 L HN 0.021 nan 8.230 nan 0.000 0.433 471 K N 0.114 120.413 120.400 -0.169 0.000 2.026 471 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 471 K C 2.090 178.620 176.600 -0.116 0.000 1.048 471 K CA 1.351 57.567 56.287 -0.118 0.000 0.929 471 K CB -0.046 32.402 32.500 -0.088 0.000 0.713 471 K HN 0.271 nan 8.250 nan 0.000 0.439 472 A N 0.845 123.604 122.820 -0.101 0.000 1.859 472 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 472 A C 2.129 179.663 177.584 -0.082 0.000 1.198 472 A CA 1.884 53.870 52.037 -0.086 0.000 0.629 472 A CB -1.152 17.811 19.000 -0.060 0.000 0.830 472 A HN 0.584 nan 8.150 nan 0.000 0.446 473 Y N 0.579 120.775 120.300 -0.172 0.000 2.097 473 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 473 Y C 1.993 177.744 175.900 -0.247 0.000 1.152 473 Y CA 1.918 59.914 58.100 -0.173 0.000 1.136 473 Y CB -0.464 37.893 38.460 -0.171 0.000 0.975 473 Y HN 0.208 nan 8.280 nan 0.000 0.498 474 L N 0.494 121.429 121.223 -0.480 0.000 2.261 474 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 474 L C 1.880 178.588 176.870 -0.270 0.000 1.114 474 L CA 1.726 56.107 54.840 -0.765 0.000 0.777 474 L CB -0.632 41.158 42.059 -0.447 0.000 0.910 474 L HN 0.512 nan 8.230 nan 0.000 0.440 475 I N -3.917 116.505 120.570 -0.246 0.000 3.974 475 I HA 0.201 4.371 4.170 -0.000 0.000 0.334 475 I C 1.071 176.717 176.117 -0.786 0.000 1.437 475 I CA -0.533 60.536 61.300 -0.384 0.000 1.113 475 I CB 0.234 38.139 38.000 -0.159 0.000 1.063 475 I HN 0.034 nan 8.210 nan 0.000 0.400 476 S N 0.421 115.806 115.700 -0.524 0.000 2.585 476 S HA 0.104 4.574 4.470 -0.000 0.000 0.273 476 S C 1.139 175.485 174.600 -0.423 0.000 1.339 476 S CA 0.055 58.019 58.200 -0.394 0.000 1.028 476 S CB 1.435 64.499 63.200 -0.226 0.000 0.906 476 S HN 0.542 nan 8.310 nan 0.000 0.528 477 E N 1.026 121.066 120.200 -0.267 0.000 2.118 477 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 477 E C 1.799 178.349 176.600 -0.085 0.000 0.992 477 E CA 1.528 57.835 56.400 -0.156 0.000 0.804 477 E CB -0.228 29.427 29.700 -0.074 0.000 0.741 477 E HN 0.910 nan 8.360 nan 0.000 0.458 478 E N -0.589 119.574 120.200 -0.061 0.000 2.085 478 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 478 E C 1.854 178.428 176.600 -0.043 0.000 0.994 478 E CA 1.157 57.551 56.400 -0.009 0.000 0.801 478 E CB -0.194 29.556 29.700 0.083 0.000 0.743 478 E HN 0.331 nan 8.360 nan 0.000 0.453 479 F N 0.087 119.861 119.950 -0.294 0.000 2.128 479 F HA -0.112 4.415 4.527 0.000 0.000 0.295 479 F C 1.830 177.542 175.800 -0.148 0.000 1.100 479 F CA 0.986 58.782 58.000 -0.339 0.000 1.260 479 F CB -0.244 38.354 39.000 -0.670 0.000 1.009 479 F HN 0.017 nan 8.300 nan 0.000 0.476 480 F N 1.006 120.753 119.950 -0.338 0.000 2.250 480 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 480 F C 2.341 177.709 175.800 -0.721 0.000 1.077 480 F CA 0.916 58.545 58.000 -0.617 0.000 1.348 480 F CB -1.465 37.336 39.000 -0.332 0.000 1.040 480 F HN 0.132 nan 8.300 nan 0.000 0.509 481 N N -0.027 118.536 118.700 -0.229 0.000 2.216 481 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 481 N C 2.133 177.486 175.510 -0.261 0.000 1.017 481 N CA 0.474 53.406 53.050 -0.197 0.000 0.861 481 N CB -0.197 38.240 38.487 -0.084 0.000 0.986 481 N HN 0.181 nan 8.380 nan 0.000 0.428 482 L N 1.656 122.672 121.223 -0.346 0.000 1.990 482 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 482 L C 2.291 178.917 176.870 -0.408 0.000 1.072 482 L CA 1.411 56.036 54.840 -0.358 0.000 0.755 482 L CB -0.972 40.796 42.059 -0.484 0.000 0.889 482 L HN 0.187 nan 8.230 nan 0.000 0.432 483 L N -0.839 119.959 121.223 -0.708 0.000 2.005 483 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 483 L C 2.796 179.460 176.870 -0.343 0.000 1.072 483 L CA 1.172 55.560 54.840 -0.753 0.000 0.744 483 L CB -0.897 40.226 42.059 -1.560 0.000 0.895 483 L HN 0.215 nan 8.230 nan 0.000 0.433 484 A N -0.522 122.014 122.820 -0.473 0.000 1.986 484 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 484 A C 2.260 179.899 177.584 0.091 0.000 1.171 484 A CA 1.763 53.790 52.037 -0.017 0.000 0.640 484 A CB -0.576 18.400 19.000 -0.040 0.000 0.811 484 A HN 0.494 nan 8.150 nan 0.000 0.451 485 Q N -0.309 119.503 119.800 0.021 0.000 2.045 485 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 485 Q C 1.997 178.068 176.000 0.118 0.000 0.991 485 Q CA 2.008 57.863 55.803 0.086 0.000 0.851 485 Q CB -0.209 28.542 28.738 0.022 0.000 0.911 485 Q HN 0.683 nan 8.270 nan 0.000 0.418 486 K N -0.050 120.419 120.400 0.114 0.000 2.173 486 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 486 K C 1.602 178.294 176.600 0.153 0.000 1.046 486 K CA 0.985 57.360 56.287 0.146 0.000 0.929 486 K CB -0.085 32.552 32.500 0.229 0.000 0.720 486 K HN 0.157 nan 8.250 nan 0.000 0.453 487 L N 1.250 122.586 121.223 0.188 0.000 2.607 487 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 487 L C 0.038 177.002 176.870 0.157 0.000 1.123 487 L CA 0.430 55.361 54.840 0.152 0.000 0.890 487 L CB -0.840 41.319 42.059 0.167 0.000 1.103 487 L HN 0.293 nan 8.230 nan 0.000 0.468 488 E N -1.177 119.098 120.200 0.126 0.000 2.183 488 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 488 E C 0.917 177.452 176.600 -0.109 0.000 1.364 488 E CA 0.224 56.604 56.400 -0.034 0.000 0.700 488 E CB -1.568 28.066 29.700 -0.110 0.000 1.106 488 E HN 0.243 nan 8.360 nan 0.000 0.347 489 L N 1.615 122.887 121.223 0.081 0.000 2.191 489 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 489 L C 2.402 179.332 176.870 0.101 0.000 1.103 489 L CA 2.611 57.555 54.840 0.173 0.000 0.769 489 L CB -0.720 41.448 42.059 0.182 0.000 0.908 489 L HN 0.698 nan 8.230 nan 0.000 0.438 490 H N -2.293 116.847 119.070 0.117 0.000 2.541 490 H HA -0.095 4.461 4.556 -0.000 0.000 0.289 490 H C 1.676 176.985 175.328 -0.030 0.000 1.054 490 H CA 1.296 57.369 56.048 0.042 0.000 1.250 490 H CB -0.462 29.308 29.762 0.014 0.000 1.369 490 H HN 0.278 nan 8.280 nan 0.000 0.578 491 K N -0.186 119.945 120.400 -0.448 0.000 2.314 491 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 491 K C 0.429 176.698 176.600 -0.552 0.000 1.045 491 K CA 0.580 56.528 56.287 -0.565 0.000 0.988 491 K CB 0.279 32.154 32.500 -1.042 0.000 0.783 491 K HN 0.403 nan 8.250 nan 0.000 0.484 492 F N 0.792 120.686 119.950 -0.093 0.000 2.704 492 F HA 0.268 4.795 4.527 -0.000 0.000 0.304 492 F C 0.907 176.666 175.800 -0.068 0.000 1.094 492 F CA -0.477 57.474 58.000 -0.081 0.000 1.275 492 F CB 0.063 39.005 39.000 -0.096 0.000 1.073 492 F HN -0.232 nan 8.300 nan 0.000 0.586 493 I N 2.231 122.866 120.570 0.107 0.000 2.556 493 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 493 I C 0.367 176.498 176.117 0.024 0.000 1.114 493 I CA 0.047 61.395 61.300 0.080 0.000 1.418 493 I CB 0.458 38.521 38.000 0.104 0.000 1.394 493 I HN -0.030 nan 8.210 nan 0.000 0.552 494 R N 7.198 127.681 120.500 -0.027 0.000 2.204 494 R HA 0.608 4.948 4.340 -0.000 0.000 0.341 494 R C -0.587 175.731 176.300 0.029 0.000 1.035 494 R CA -0.385 55.609 56.100 -0.177 0.000 0.887 494 R CB 1.249 31.183 30.300 -0.610 0.000 1.114 494 R HN 0.608 nan 8.270 nan 0.000 0.473 495 I N 1.451 122.107 120.570 0.144 0.000 3.174 495 I HA 0.460 4.630 4.170 -0.000 0.000 0.313 495 I C -1.282 174.978 176.117 0.238 0.000 1.155 495 I CA -1.026 60.398 61.300 0.207 0.000 0.977 495 I CB 2.537 40.575 38.000 0.063 0.000 1.248 495 I HN 0.427 nan 8.210 nan 0.000 0.453 496 K N 2.790 123.294 120.400 0.174 0.000 2.469 496 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 496 K C -1.126 175.507 176.600 0.055 0.000 0.939 496 K CA -0.838 55.516 56.287 0.112 0.000 0.812 496 K CB 1.917 34.465 32.500 0.079 0.000 1.301 496 K HN 0.481 nan 8.250 nan 0.000 0.433 497 R N 0.481 121.001 120.500 0.033 0.000 3.146 497 R HA -0.173 4.167 4.340 -0.000 0.000 0.250 497 R C -0.189 176.115 176.300 0.006 0.000 0.912 497 R CA 1.246 57.357 56.100 0.017 0.000 0.633 497 R CB -1.733 28.577 30.300 0.017 0.000 1.180 497 R HN 1.029 nan 8.270 nan 0.000 0.464 498 G N -1.070 107.731 108.800 0.001 0.000 2.357 498 G HA2 0.159 4.119 3.960 -0.000 0.000 0.289 498 G HA3 0.159 4.119 3.960 -0.000 0.000 0.289 498 G C -1.597 173.291 174.900 -0.019 0.000 1.302 498 G CA -0.477 44.615 45.100 -0.013 0.000 0.936 498 G HN 0.311 nan 8.290 nan 0.000 0.513 499 K N -0.214 120.171 120.400 -0.026 0.000 2.123 499 K HA 0.723 5.043 4.320 -0.000 0.000 0.259 499 K C -0.669 175.912 176.600 -0.032 0.000 0.960 499 K CA -0.714 55.560 56.287 -0.020 0.000 0.872 499 K CB 2.040 34.532 32.500 -0.012 0.000 1.079 499 K HN 0.421 nan 8.250 nan 0.000 0.440 500 I N 2.855 123.417 120.570 -0.012 0.000 2.662 500 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 500 I C 0.344 176.468 176.117 0.011 0.000 1.046 500 I CA 0.104 61.406 61.300 0.003 0.000 1.361 500 I CB 0.878 38.899 38.000 0.035 0.000 1.429 500 I HN 0.897 nan 8.210 nan 0.000 0.558 501 N N 2.528 121.244 118.700 0.026 0.000 2.902 501 N HA 0.230 4.970 4.740 -0.000 0.000 0.268 501 N C 0.140 175.675 175.510 0.041 0.000 1.450 501 N CA -0.636 52.430 53.050 0.027 0.000 0.819 501 N CB 1.023 39.525 38.487 0.025 0.000 1.540 501 N HN 0.381 nan 8.380 nan 0.000 0.545 502 E N -0.122 120.097 120.200 0.032 0.000 2.160 502 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 502 E C 1.846 178.473 176.600 0.046 0.000 0.991 502 E CA 2.401 58.819 56.400 0.030 0.000 0.810 502 E CB -0.083 29.626 29.700 0.016 0.000 0.742 502 E HN 0.721 nan 8.360 nan 0.000 0.466 503 T N -1.724 112.865 114.554 0.058 0.000 3.035 503 T HA 0.043 4.393 4.350 -0.000 0.000 0.259 503 T C 1.882 176.649 174.700 0.110 0.000 1.078 503 T CA 0.449 62.596 62.100 0.077 0.000 1.132 503 T CB -0.162 68.752 68.868 0.077 0.000 0.900 503 T HN 0.097 nan 8.240 nan 0.000 0.480 504 I N 0.521 121.161 120.570 0.117 0.000 2.252 504 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 504 I C 2.428 178.589 176.117 0.073 0.000 1.102 504 I CA 1.251 62.640 61.300 0.148 0.000 1.385 504 I CB -0.312 37.783 38.000 0.158 0.000 1.064 504 I HN 0.251 nan 8.210 nan 0.000 0.414 505 I N 0.814 121.432 120.570 0.080 0.000 2.226 505 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 505 I C 2.655 178.842 176.117 0.117 0.000 1.100 505 I CA 1.648 63.000 61.300 0.086 0.000 1.374 505 I CB -0.721 37.331 38.000 0.086 0.000 1.057 505 I HN 0.237 nan 8.210 nan 0.000 0.413 506 G N 0.253 109.127 108.800 0.124 0.000 2.418 506 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 506 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 506 G C 1.282 176.338 174.900 0.260 0.000 1.158 506 G CA 1.023 46.252 45.100 0.215 0.000 0.771 506 G HN 0.284 nan 8.290 nan 0.000 0.545 507 D N 0.115 120.591 120.400 0.126 0.000 2.144 507 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 507 D C 2.715 178.919 176.300 -0.161 0.000 0.978 507 D CA 0.491 54.524 54.000 0.056 0.000 0.833 507 D CB -0.330 40.532 40.800 0.103 0.000 0.961 507 D HN 0.203 nan 8.370 nan 0.000 0.470 508 V N 0.847 120.574 119.914 -0.312 0.000 2.759 508 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 508 V C 2.002 178.068 176.094 -0.047 0.000 1.080 508 V CA 0.842 62.928 62.300 -0.357 0.000 1.101 508 V CB -0.513 31.160 31.823 -0.249 0.000 0.698 508 V HN 0.076 nan 8.190 nan 0.000 0.477 509 F N 1.491 121.421 119.950 -0.033 0.000 2.113 509 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 509 F C 2.309 178.202 175.800 0.156 0.000 1.103 509 F CA 1.983 60.015 58.000 0.054 0.000 1.248 509 F CB -0.095 38.941 39.000 0.061 0.000 0.999 509 F HN 0.172 nan 8.300 nan 0.000 0.475 510 E N 0.306 120.653 120.200 0.244 0.000 2.085 510 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 510 E C 2.311 178.979 176.600 0.112 0.000 0.994 510 E CA 1.307 57.820 56.400 0.187 0.000 0.801 510 E CB -0.465 29.383 29.700 0.248 0.000 0.743 510 E HN 0.489 nan 8.360 nan 0.000 0.453 511 A N 0.913 123.775 122.820 0.070 0.000 1.969 511 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 511 A C 2.137 179.734 177.584 0.021 0.000 1.169 511 A CA 0.880 52.962 52.037 0.076 0.000 0.635 511 A CB -0.452 18.598 19.000 0.083 0.000 0.810 511 A HN 0.243 nan 8.150 nan 0.000 0.445 512 L N -1.508 119.649 121.223 -0.109 0.000 2.083 512 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 512 L C 2.054 178.752 176.870 -0.287 0.000 1.083 512 L CA 1.796 56.483 54.840 -0.256 0.000 0.752 512 L CB -0.694 41.081 42.059 -0.473 0.000 0.899 512 L HN 0.588 nan 8.230 nan 0.000 0.433 513 W N -0.849 120.409 121.300 -0.069 0.000 2.453 513 W HA 0.039 4.699 4.660 0.000 0.000 0.289 513 W C 2.536 179.106 176.519 0.085 0.000 1.215 513 W CA 0.974 58.322 57.345 0.005 0.000 1.297 513 W CB -0.455 28.975 29.460 -0.050 0.000 1.113 513 W HN 0.216 nan 8.180 nan 0.000 0.551 514 A N 0.582 123.559 122.820 0.260 0.000 1.940 514 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 514 A C 2.034 179.781 177.584 0.272 0.000 1.176 514 A CA 2.304 54.496 52.037 0.259 0.000 0.631 514 A CB -1.132 17.984 19.000 0.193 0.000 0.814 514 A HN 0.211 nan 8.150 nan 0.000 0.446 515 A N -0.675 122.273 122.820 0.214 0.000 1.872 515 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 515 A C 2.213 179.947 177.584 0.249 0.000 1.187 515 A CA 1.572 53.772 52.037 0.271 0.000 0.614 515 A CB -0.911 18.265 19.000 0.293 0.000 0.826 515 A HN 0.373 nan 8.150 nan 0.000 0.442 516 V N -0.985 119.014 119.914 0.141 0.000 2.287 516 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 516 V C 2.352 178.410 176.094 -0.059 0.000 1.053 516 V CA 2.218 64.385 62.300 -0.223 0.000 1.027 516 V CB -1.119 30.520 31.823 -0.306 0.000 0.646 516 V HN 0.693 nan 8.190 nan 0.000 0.447 517 Y N 0.810 121.152 120.300 0.069 0.000 2.053 517 Y HA -0.286 4.264 4.550 0.000 0.000 0.277 517 Y C 2.284 178.212 175.900 0.046 0.000 1.159 517 Y CA 1.935 60.097 58.100 0.102 0.000 1.125 517 Y CB -0.444 38.100 38.460 0.140 0.000 0.969 517 Y HN 0.180 nan 8.280 nan 0.000 0.492 518 I N -0.126 120.385 120.570 -0.098 0.000 2.202 518 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 518 I C 2.215 178.240 176.117 -0.155 0.000 1.091 518 I CA 1.893 63.063 61.300 -0.216 0.000 1.368 518 I CB -0.636 37.348 38.000 -0.027 0.000 1.058 518 I HN 0.221 nan 8.210 nan 0.000 0.410 519 D N 1.095 121.451 120.400 -0.074 0.000 2.133 519 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 519 D C 1.977 178.212 176.300 -0.109 0.000 0.997 519 D CA 1.669 55.624 54.000 -0.075 0.000 0.840 519 D CB 0.052 40.733 40.800 -0.198 0.000 0.947 519 D HN 0.321 nan 8.370 nan 0.000 0.452 520 S N -1.399 114.203 115.700 -0.164 0.000 2.754 520 S HA 0.280 4.750 4.470 -0.000 0.000 0.223 520 S C 1.390 175.889 174.600 -0.169 0.000 0.951 520 S CA 0.307 58.407 58.200 -0.167 0.000 0.954 520 S CB -0.103 62.962 63.200 -0.226 0.000 0.780 520 S HN 0.479 nan 8.310 nan 0.000 0.509 521 G N 2.084 110.785 108.800 -0.166 0.000 2.204 521 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 521 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 521 G C 0.192 174.964 174.900 -0.213 0.000 1.062 521 G CA -0.299 44.708 45.100 -0.155 0.000 0.798 521 G HN 0.540 nan 8.290 nan 0.000 0.496 522 R N -1.148 119.102 120.500 -0.416 0.000 3.333 522 R HA -0.197 4.143 4.340 -0.000 0.000 0.256 522 R C -0.128 176.020 176.300 -0.253 0.000 1.010 522 R CA 1.124 56.751 56.100 -0.788 0.000 0.680 522 R CB -1.160 28.802 30.300 -0.562 0.000 1.102 522 R HN 0.503 nan 8.270 nan 0.000 0.440 523 D N -0.066 120.298 120.400 -0.061 0.000 2.441 523 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 523 D C 1.014 177.552 176.300 0.397 0.000 1.156 523 D CA 0.449 54.549 54.000 0.167 0.000 0.896 523 D CB 0.878 41.737 40.800 0.097 0.000 1.028 523 D HN 0.333 nan 8.370 nan 0.000 0.509 524 A N 4.470 127.571 122.820 0.469 0.000 2.014 524 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 524 A C 1.893 179.656 177.584 0.299 0.000 1.163 524 A CA 0.680 52.991 52.037 0.456 0.000 0.652 524 A CB -0.075 19.142 19.000 0.363 0.000 0.808 524 A HN 0.496 nan 8.150 nan 0.000 0.449 525 N N -0.588 118.245 118.700 0.222 0.000 2.106 525 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 525 N C 1.509 177.049 175.510 0.050 0.000 1.029 525 N CA 1.507 54.622 53.050 0.109 0.000 0.848 525 N CB -0.693 37.865 38.487 0.119 0.000 1.007 525 N HN 0.526 nan 8.380 nan 0.000 0.423 526 F N 2.349 122.302 119.950 0.005 0.000 2.069 526 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 526 F C 2.251 178.006 175.800 -0.074 0.000 1.113 526 F CA 1.589 59.573 58.000 -0.026 0.000 1.214 526 F CB -0.772 38.227 39.000 -0.002 0.000 0.978 526 F HN -0.057 nan 8.300 nan 0.000 0.474 527 T N 0.783 115.374 114.554 0.063 0.000 2.746 527 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 527 T C 2.102 176.493 174.700 -0.515 0.000 1.039 527 T CA 1.613 63.712 62.100 -0.002 0.000 1.142 527 T CB -0.417 68.697 68.868 0.409 0.000 0.866 527 T HN 0.269 nan 8.240 nan 0.000 0.444 528 R N 0.801 120.802 120.500 -0.832 0.000 2.083 528 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 528 R C 2.265 177.822 176.300 -1.239 0.000 1.137 528 R CA 1.369 56.436 56.100 -1.722 0.000 0.951 528 R CB -0.058 29.546 30.300 -1.160 0.000 0.851 528 R HN 0.241 nan 8.270 nan 0.000 0.434 529 E N 0.599 120.381 120.200 -0.696 0.000 2.150 529 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 529 E C 1.867 178.216 176.600 -0.420 0.000 0.985 529 E CA 0.543 56.675 56.400 -0.447 0.000 0.814 529 E CB -0.231 29.314 29.700 -0.257 0.000 0.752 529 E HN 0.216 nan 8.360 nan 0.000 0.466 530 L N 0.120 121.020 121.223 -0.539 0.000 1.994 530 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 530 L C 2.209 178.931 176.870 -0.246 0.000 1.071 530 L CA 1.444 56.058 54.840 -0.377 0.000 0.745 530 L CB -0.919 40.913 42.059 -0.378 0.000 0.892 530 L HN 0.055 nan 8.230 nan 0.000 0.431 531 F N -1.257 118.315 119.950 -0.629 0.000 2.120 531 F HA -0.347 4.180 4.527 0.000 0.000 0.300 531 F C 2.175 177.788 175.800 -0.313 0.000 1.095 531 F CA 1.770 59.312 58.000 -0.764 0.000 1.249 531 F CB -0.280 37.927 39.000 -1.323 0.000 0.995 531 F HN 0.167 nan 8.300 nan 0.000 0.480 532 Y N 0.559 120.728 120.300 -0.218 0.000 2.220 532 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 532 Y C 2.509 178.267 175.900 -0.236 0.000 1.129 532 Y CA 1.191 59.189 58.100 -0.169 0.000 1.161 532 Y CB -1.391 36.978 38.460 -0.152 0.000 0.997 532 Y HN 0.092 nan 8.280 nan 0.000 0.522 533 K N 0.438 120.784 120.400 -0.090 0.000 2.044 533 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 533 K C 1.891 178.339 176.600 -0.253 0.000 1.049 533 K CA 1.755 57.953 56.287 -0.148 0.000 0.927 533 K CB -0.392 32.016 32.500 -0.153 0.000 0.713 533 K HN 0.283 nan 8.250 nan 0.000 0.443 534 L N -0.935 120.006 121.223 -0.471 0.000 2.095 534 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 534 L C 1.439 177.831 176.870 -0.797 0.000 1.080 534 L CA 0.828 55.188 54.840 -0.799 0.000 0.759 534 L CB -0.043 41.173 42.059 -1.405 0.000 0.914 534 L HN 0.130 nan 8.230 nan 0.000 0.439 535 F N -1.531 118.299 119.950 -0.201 0.000 2.746 535 F HA 0.201 4.728 4.527 -0.000 0.000 0.320 535 F C 1.962 177.702 175.800 -0.100 0.000 1.097 535 F CA -0.647 57.236 58.000 -0.196 0.000 1.195 535 F CB -0.262 38.494 39.000 -0.406 0.000 1.056 535 F HN -0.173 nan 8.300 nan 0.000 0.562 536 K N 1.655 122.064 120.400 0.015 0.000 2.001 536 K HA -0.275 4.045 4.320 -0.000 0.000 0.214 536 K C 2.133 178.677 176.600 -0.094 0.000 1.050 536 K CA 2.268 58.498 56.287 -0.095 0.000 0.934 536 K CB -0.212 32.161 32.500 -0.211 0.000 0.718 536 K HN 0.365 nan 8.250 nan 0.000 0.443 537 E N 0.127 120.282 120.200 -0.075 0.000 2.130 537 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 537 E C 1.248 177.856 176.600 0.013 0.000 0.998 537 E CA 1.959 58.327 56.400 -0.054 0.000 0.806 537 E CB -0.056 29.620 29.700 -0.040 0.000 0.738 537 E HN 0.348 nan 8.360 nan 0.000 0.459 538 D N 0.057 120.501 120.400 0.073 0.000 2.144 538 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 538 D C 1.913 178.352 176.300 0.232 0.000 0.978 538 D CA 1.004 55.089 54.000 0.141 0.000 0.833 538 D CB -0.024 40.865 40.800 0.149 0.000 0.961 538 D HN 0.337 nan 8.370 nan 0.000 0.470 539 I N 0.126 120.833 120.570 0.228 0.000 2.406 539 I HA -0.131 4.039 4.170 -0.000 0.000 0.249 539 I C 2.189 178.351 176.117 0.076 0.000 1.122 539 I CA 0.478 61.912 61.300 0.223 0.000 1.431 539 I CB -0.065 38.054 38.000 0.197 0.000 1.087 539 I HN -0.034 nan 8.210 nan 0.000 0.424 540 L N 0.508 121.724 121.223 -0.013 0.000 2.131 540 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 540 L C 2.851 179.733 176.870 0.020 0.000 1.092 540 L CA 1.645 56.455 54.840 -0.050 0.000 0.759 540 L CB -0.794 41.158 42.059 -0.179 0.000 0.903 540 L HN 0.417 nan 8.230 nan 0.000 0.435 541 S N 0.581 116.307 115.700 0.044 0.000 2.356 541 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 541 S C 2.207 176.856 174.600 0.081 0.000 1.032 541 S CA 1.039 59.276 58.200 0.061 0.000 1.005 541 S CB -0.331 62.911 63.200 0.071 0.000 0.867 541 S HN 0.350 nan 8.310 nan 0.000 0.449 542 A N 1.518 124.410 122.820 0.120 0.000 1.933 542 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 542 A C 2.193 179.815 177.584 0.063 0.000 1.175 542 A CA 1.479 53.584 52.037 0.114 0.000 0.628 542 A CB -0.842 18.279 19.000 0.203 0.000 0.814 542 A HN 0.622 nan 8.150 nan 0.000 0.444 543 I N -0.351 120.260 120.570 0.067 0.000 2.614 543 I HA -0.209 3.961 4.170 -0.000 0.000 0.258 543 I C 2.145 178.339 176.117 0.129 0.000 1.189 543 I CA 1.062 62.420 61.300 0.097 0.000 1.462 543 I CB 0.011 38.077 38.000 0.110 0.000 1.092 543 I HN 0.226 nan 8.210 nan 0.000 0.442 544 K N 0.312 120.767 120.400 0.091 0.000 2.128 544 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 544 K C 1.782 178.425 176.600 0.071 0.000 1.050 544 K CA 1.004 57.340 56.287 0.082 0.000 0.966 544 K CB -0.062 32.472 32.500 0.056 0.000 0.759 544 K HN 0.278 nan 8.250 nan 0.000 0.454 545 E N 0.569 120.803 120.200 0.055 0.000 2.045 545 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 545 E C 2.142 178.758 176.600 0.027 0.000 0.968 545 E CA 0.827 57.248 56.400 0.035 0.000 0.813 545 E CB -0.350 29.362 29.700 0.021 0.000 0.780 545 E HN 0.356 nan 8.360 nan 0.000 0.455 546 G N 2.029 110.825 108.800 -0.006 0.000 2.469 546 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 546 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 546 G C 0.562 175.473 174.900 0.018 0.000 1.136 546 G CA 0.796 45.858 45.100 -0.063 0.000 0.759 546 G HN 0.221 nan 8.290 nan 0.000 0.562 547 R N -0.031 120.546 120.500 0.127 0.000 2.538 547 R HA 0.111 4.451 4.340 -0.000 0.000 0.273 547 R C 0.375 176.929 176.300 0.424 0.000 0.967 547 R CA 0.263 56.577 56.100 0.357 0.000 1.101 547 R CB -0.604 29.998 30.300 0.504 0.000 0.908 547 R HN 0.537 nan 8.270 nan 0.000 0.411 548 H N 0.000 119.301 119.070 0.386 0.000 2.539 548 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 548 H CA 0.000 56.185 56.048 0.228 0.000 1.023 548 H CB 0.000 29.839 29.762 0.129 0.000 1.292 548 H HN 0.000 nan 8.280 nan 0.000 0.496