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 2p6n_1_A DATA FIRST_RESID 406 DATA SEQUENCE LDVIQEVEYV KEEAKMVYLL ECLQKTPPPV LIFAEKKADV DAIHEYLLLK DATA SEQUENCE GVEAVAIHGG KDQEERTKAI EAFREGKKDV LVATDVASKG LDFPAIQHVI DATA SEQUENCE NYDMPEEIEN YVHRIGRTGC XXXTGIATTF INKACDESVL MDLKALLLEA DATA SEQUENCE KQKVPPVLQV LHC 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 406 L HA 0.000 nan 4.340 nan 0.000 0.249 406 L C 0.000 176.885 176.870 0.025 0.000 1.165 406 L CA 0.000 54.854 54.840 0.023 0.000 0.813 406 L CB 0.000 42.070 42.059 0.019 0.000 0.961 407 D N 0.706 121.120 120.400 0.023 0.000 2.517 407 D HA 0.463 5.103 4.640 -0.000 0.000 0.301 407 D C -0.719 175.595 176.300 0.023 0.000 1.202 407 D CA 0.337 54.350 54.000 0.023 0.000 0.910 407 D CB 1.897 42.709 40.800 0.019 0.000 1.021 407 D HN -0.062 nan 8.370 nan 0.000 0.499 408 V N 0.890 120.820 119.914 0.027 0.000 3.049 408 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 408 V C -1.172 174.943 176.094 0.035 0.000 1.148 408 V CA -1.146 61.171 62.300 0.028 0.000 0.990 408 V CB 2.068 33.907 31.823 0.027 0.000 1.039 408 V HN 0.351 nan 8.190 nan 0.000 0.430 409 I N 2.742 123.330 120.570 0.030 0.000 2.291 409 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 409 I C -0.197 175.953 176.117 0.056 0.000 1.064 409 I CA -0.294 61.027 61.300 0.036 0.000 1.269 409 I CB 0.813 38.825 38.000 0.020 0.000 1.418 409 I HN 0.675 nan 8.210 nan 0.000 0.485 410 Q N 6.226 126.075 119.800 0.081 0.000 2.294 410 Q HA 0.350 4.690 4.340 -0.000 0.000 0.257 410 Q C -0.815 175.258 176.000 0.122 0.000 0.955 410 Q CA -0.111 55.766 55.803 0.125 0.000 0.936 410 Q CB 1.478 30.326 28.738 0.182 0.000 1.188 410 Q HN 0.631 nan 8.270 nan 0.000 0.420 411 E N 2.484 122.766 120.200 0.137 0.000 2.255 411 E HA 0.272 4.622 4.350 -0.000 0.000 0.245 411 E C -1.178 175.529 176.600 0.178 0.000 0.909 411 E CA -0.350 56.133 56.400 0.139 0.000 0.747 411 E CB 1.568 31.343 29.700 0.125 0.000 1.215 411 E HN 0.273 nan 8.360 nan 0.000 0.424 412 V N 2.682 122.694 119.914 0.164 0.000 2.472 412 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 412 V C -0.089 176.114 176.094 0.181 0.000 1.037 412 V CA -0.459 61.944 62.300 0.170 0.000 0.908 412 V CB 1.692 33.580 31.823 0.108 0.000 0.985 412 V HN 0.607 nan 8.190 nan 0.000 0.454 413 E N 2.439 122.776 120.200 0.228 0.000 2.331 413 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 413 E C -1.755 174.940 176.600 0.158 0.000 0.895 413 E CA -0.691 55.839 56.400 0.217 0.000 0.753 413 E CB 1.752 31.643 29.700 0.318 0.000 1.216 413 E HN 0.563 nan 8.360 nan 0.000 0.434 414 Y N 3.819 124.112 120.300 -0.012 0.000 2.393 414 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 414 Y C -1.090 174.702 175.900 -0.179 0.000 1.029 414 Y CA -0.013 58.047 58.100 -0.065 0.000 1.239 414 Y CB 0.626 39.046 38.460 -0.066 0.000 1.170 414 Y HN 0.283 nan 8.280 nan 0.000 0.515 415 V N 7.010 126.710 119.914 -0.356 0.000 2.569 415 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 415 V C -0.439 175.427 176.094 -0.380 0.000 1.044 415 V CA -1.607 60.456 62.300 -0.395 0.000 0.874 415 V CB 1.635 33.045 31.823 -0.689 0.000 1.002 415 V HN 0.643 nan 8.190 nan 0.000 0.424 416 K N 2.036 122.323 120.400 -0.189 0.000 2.436 416 K HA 0.033 4.353 4.320 -0.000 0.000 0.275 416 K C 1.155 177.643 176.600 -0.188 0.000 0.999 416 K CA 0.061 56.268 56.287 -0.133 0.000 0.980 416 K CB 0.831 33.317 32.500 -0.024 0.000 0.919 416 K HN 0.752 nan 8.250 nan 0.000 0.484 417 E N 2.570 122.677 120.200 -0.154 0.000 2.114 417 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 417 E C 0.558 177.098 176.600 -0.100 0.000 1.008 417 E CA 1.867 58.189 56.400 -0.130 0.000 0.810 417 E CB 0.109 29.768 29.700 -0.069 0.000 0.739 417 E HN 0.522 nan 8.360 nan 0.000 0.456 418 E N -1.191 118.964 120.200 -0.076 0.000 2.511 418 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 418 E C 0.802 177.357 176.600 -0.075 0.000 1.066 418 E CA 0.730 57.096 56.400 -0.057 0.000 0.871 418 E CB 0.312 29.989 29.700 -0.038 0.000 0.863 418 E HN 0.333 nan 8.360 nan 0.000 0.520 419 A N -0.040 122.710 122.820 -0.117 0.000 2.508 419 A HA 0.155 4.475 4.320 -0.000 0.000 0.250 419 A C 1.409 178.898 177.584 -0.157 0.000 1.208 419 A CA -0.253 51.709 52.037 -0.125 0.000 0.960 419 A CB 0.299 19.212 19.000 -0.145 0.000 1.099 419 A HN -0.004 nan 8.150 nan 0.000 0.542 420 K N -0.768 119.506 120.400 -0.211 0.000 2.097 420 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 420 K C 1.799 178.407 176.600 0.014 0.000 1.050 420 K CA 1.602 57.721 56.287 -0.279 0.000 0.938 420 K CB -0.207 32.010 32.500 -0.472 0.000 0.718 420 K HN 0.373 nan 8.250 nan 0.000 0.442 421 M N 0.532 120.144 119.600 0.019 0.000 2.086 421 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 421 M C 1.989 178.308 176.300 0.031 0.000 1.067 421 M CA 1.432 56.701 55.300 -0.051 0.000 1.116 421 M CB -0.096 32.214 32.600 -0.485 0.000 1.348 421 M HN -0.100 nan 8.290 nan 0.000 0.407 422 V N -1.172 118.762 119.914 0.032 0.000 2.295 422 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 422 V C 2.137 178.363 176.094 0.219 0.000 1.049 422 V CA 2.069 64.473 62.300 0.173 0.000 1.024 422 V CB -0.935 30.958 31.823 0.116 0.000 0.648 422 V HN 0.559 nan 8.190 nan 0.000 0.447 423 Y N -0.266 120.036 120.300 0.004 0.000 2.274 423 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 423 Y C 2.316 178.305 175.900 0.149 0.000 1.145 423 Y CA 1.400 59.500 58.100 0.001 0.000 1.203 423 Y CB 0.098 38.429 38.460 -0.216 0.000 0.984 423 Y HN 0.253 nan 8.280 nan 0.000 0.533 424 L N 0.232 121.592 121.223 0.228 0.000 2.017 424 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 424 L C 2.134 179.093 176.870 0.148 0.000 1.073 424 L CA 1.592 56.598 54.840 0.276 0.000 0.745 424 L CB -0.831 41.464 42.059 0.393 0.000 0.894 424 L HN 0.312 nan 8.230 nan 0.000 0.432 425 L N -0.600 120.737 121.223 0.190 0.000 1.971 425 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 425 L C 2.592 179.501 176.870 0.065 0.000 1.072 425 L CA 2.048 56.969 54.840 0.135 0.000 0.758 425 L CB -0.580 41.575 42.059 0.160 0.000 0.889 425 L HN 0.379 nan 8.230 nan 0.000 0.433 426 E N -0.929 119.298 120.200 0.045 0.000 2.097 426 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 426 E C 2.245 178.818 176.600 -0.044 0.000 1.000 426 E CA 1.832 58.233 56.400 0.001 0.000 0.804 426 E CB -0.241 29.468 29.700 0.014 0.000 0.740 426 E HN 0.575 nan 8.360 nan 0.000 0.454 427 C N 0.559 119.785 119.300 -0.123 0.000 2.413 427 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 427 C C 2.550 177.609 174.990 0.114 0.000 1.248 427 C CA 0.487 59.482 59.018 -0.037 0.000 1.742 427 C CB -1.006 26.707 27.740 -0.045 0.000 2.017 427 C HN 0.433 nan 8.230 nan 0.000 0.481 428 L N 0.474 121.741 121.223 0.073 0.000 2.197 428 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 428 L C 2.561 179.498 176.870 0.112 0.000 1.095 428 L CA 1.423 56.317 54.840 0.090 0.000 0.764 428 L CB -0.719 41.367 42.059 0.045 0.000 0.897 428 L HN 0.522 nan 8.230 nan 0.000 0.436 429 Q N 0.061 119.904 119.800 0.070 0.000 2.482 429 Q HA -0.083 4.257 4.340 -0.000 0.000 0.209 429 Q C 1.497 177.511 176.000 0.022 0.000 0.961 429 Q CA 0.453 56.282 55.803 0.043 0.000 0.945 429 Q CB 0.082 28.837 28.738 0.028 0.000 1.012 429 Q HN 0.553 nan 8.270 nan 0.000 0.515 430 K N 0.333 120.738 120.400 0.008 0.000 2.555 430 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 430 K C 0.111 176.649 176.600 -0.105 0.000 1.032 430 K CA 0.538 56.774 56.287 -0.085 0.000 1.004 430 K CB 0.378 32.747 32.500 -0.219 0.000 0.804 430 K HN -0.069 nan 8.250 nan 0.000 0.496 431 T N 1.121 115.653 114.554 -0.037 0.000 3.047 431 T HA 0.176 4.526 4.350 -0.000 0.000 0.340 431 T C -2.821 171.893 174.700 0.024 0.000 1.421 431 T CA -1.250 60.837 62.100 -0.023 0.000 1.090 431 T CB 2.267 71.123 68.868 -0.020 0.000 1.292 431 T HN -0.099 nan 8.240 nan 0.000 0.480 432 P HA 0.412 nan 4.420 nan 0.000 0.274 432 P C -2.790 174.528 177.300 0.030 0.000 1.246 432 P CA -1.397 61.714 63.100 0.018 0.000 0.795 432 P CB -0.486 31.217 31.700 0.004 0.000 1.006 433 P HA 0.249 nan 4.420 nan 0.000 0.274 433 P C -2.390 174.909 177.300 -0.002 0.000 1.260 433 P CA -1.178 61.938 63.100 0.028 0.000 0.793 433 P CB -1.337 30.378 31.700 0.025 0.000 1.048 434 P HA 0.249 nan 4.420 nan 0.000 0.284 434 P C -1.121 176.227 177.300 0.080 0.000 1.258 434 P CA -0.190 62.919 63.100 0.014 0.000 0.824 434 P CB 0.650 32.232 31.700 -0.197 0.000 1.038 435 V N 3.173 123.163 119.914 0.127 0.000 2.540 435 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 435 V C -0.294 175.726 176.094 -0.123 0.000 1.035 435 V CA -0.665 61.637 62.300 0.003 0.000 0.873 435 V CB 1.660 33.451 31.823 -0.053 0.000 0.992 435 V HN 0.377 nan 8.190 nan 0.000 0.428 436 L N 6.731 127.804 121.223 -0.251 0.000 2.298 436 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 436 L C -0.577 175.980 176.870 -0.522 0.000 1.013 436 L CA 0.160 54.687 54.840 -0.523 0.000 0.824 436 L CB 1.063 42.746 42.059 -0.627 0.000 1.221 436 L HN 0.541 nan 8.230 nan 0.000 0.418 437 I N 5.383 125.649 120.570 -0.507 0.000 2.339 437 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 437 I C -0.822 175.076 176.117 -0.366 0.000 0.994 437 I CA -0.321 60.774 61.300 -0.343 0.000 1.191 437 I CB 0.927 38.799 38.000 -0.213 0.000 1.343 437 I HN 0.398 nan 8.210 nan 0.000 0.458 438 F N 4.738 124.627 119.950 -0.102 0.000 2.421 438 F HA 0.748 5.275 4.527 -0.000 0.000 0.337 438 F C 0.428 176.224 175.800 -0.006 0.000 1.105 438 F CA -0.458 57.509 58.000 -0.056 0.000 1.049 438 F CB 1.791 40.769 39.000 -0.038 0.000 1.139 438 F HN 0.442 nan 8.300 nan 0.000 0.479 439 A N 2.725 125.672 122.820 0.212 0.000 2.520 439 A HA 0.479 4.799 4.320 -0.000 0.000 0.298 439 A C 0.533 178.184 177.584 0.112 0.000 1.051 439 A CA -0.644 51.481 52.037 0.148 0.000 0.690 439 A CB 1.148 20.161 19.000 0.021 0.000 1.281 439 A HN 0.711 nan 8.150 nan 0.000 0.402 440 E N 0.886 121.145 120.200 0.098 0.000 2.153 440 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 440 E C -0.036 176.582 176.600 0.030 0.000 0.988 440 E CA 1.150 57.586 56.400 0.061 0.000 0.811 440 E CB 0.005 29.736 29.700 0.051 0.000 0.746 440 E HN 0.580 nan 8.360 nan 0.000 0.466 441 K N 0.406 120.813 120.400 0.011 0.000 2.203 441 K HA 0.273 4.593 4.320 -0.000 0.000 0.251 441 K C 0.938 177.478 176.600 -0.101 0.000 0.944 441 K CA -0.481 55.785 56.287 -0.035 0.000 0.829 441 K CB 1.882 34.370 32.500 -0.021 0.000 1.125 441 K HN -0.222 nan 8.250 nan 0.000 0.430 442 K N 1.006 121.294 120.400 -0.186 0.000 2.001 442 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 442 K C 2.088 178.500 176.600 -0.314 0.000 1.048 442 K CA 1.479 57.505 56.287 -0.435 0.000 0.932 442 K CB -0.256 31.899 32.500 -0.576 0.000 0.715 442 K HN 0.712 nan 8.250 nan 0.000 0.437 443 A N 2.510 125.221 122.820 -0.183 0.000 1.915 443 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 443 A C 1.772 179.305 177.584 -0.085 0.000 1.198 443 A CA 2.420 54.398 52.037 -0.098 0.000 0.647 443 A CB -0.713 18.252 19.000 -0.058 0.000 0.825 443 A HN 0.263 nan 8.150 nan 0.000 0.456 444 D N -0.623 119.721 120.400 -0.095 0.000 2.084 444 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 444 D C 2.147 178.349 176.300 -0.164 0.000 0.985 444 D CA 1.488 55.405 54.000 -0.137 0.000 0.826 444 D CB -0.660 40.056 40.800 -0.140 0.000 0.978 444 D HN 0.205 nan 8.370 nan 0.000 0.456 445 V N 1.836 121.681 119.914 -0.115 0.000 2.282 445 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 445 V C 1.965 178.076 176.094 0.028 0.000 1.057 445 V CA 1.851 64.122 62.300 -0.049 0.000 1.032 445 V CB -0.431 31.420 31.823 0.046 0.000 0.645 445 V HN 0.099 nan 8.190 nan 0.000 0.447 446 D N 0.234 120.667 120.400 0.055 0.000 2.104 446 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 446 D C 2.254 178.595 176.300 0.069 0.000 0.994 446 D CA 1.804 55.874 54.000 0.116 0.000 0.830 446 D CB -0.445 40.414 40.800 0.098 0.000 0.959 446 D HN 0.448 nan 8.370 nan 0.000 0.452 447 A N 0.796 123.618 122.820 0.003 0.000 1.883 447 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 447 A C 2.438 180.033 177.584 0.018 0.000 1.186 447 A CA 1.274 53.308 52.037 -0.005 0.000 0.624 447 A CB -0.843 18.129 19.000 -0.048 0.000 0.822 447 A HN 0.232 nan 8.150 nan 0.000 0.444 448 I N -1.514 119.032 120.570 -0.041 0.000 2.252 448 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 448 I C 2.551 178.734 176.117 0.109 0.000 1.102 448 I CA 1.637 62.933 61.300 -0.007 0.000 1.385 448 I CB -0.531 37.380 38.000 -0.149 0.000 1.064 448 I HN 0.578 nan 8.210 nan 0.000 0.414 449 H N 1.195 120.255 119.070 -0.015 0.000 2.357 449 H HA -0.158 4.398 4.556 -0.000 0.000 0.301 449 H C 2.021 177.360 175.328 0.019 0.000 1.082 449 H CA 1.612 57.653 56.048 -0.012 0.000 1.342 449 H CB 0.252 29.999 29.762 -0.024 0.000 1.389 449 H HN 0.379 nan 8.280 nan 0.000 0.511 450 E N -0.361 119.797 120.200 -0.070 0.000 2.110 450 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 450 E C 1.953 178.547 176.600 -0.010 0.000 0.988 450 E CA 0.915 57.248 56.400 -0.111 0.000 0.804 450 E CB -0.115 29.568 29.700 -0.028 0.000 0.745 450 E HN 0.473 nan 8.360 nan 0.000 0.458 451 Y N 1.294 121.561 120.300 -0.055 0.000 2.133 451 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 451 Y C 1.987 177.873 175.900 -0.024 0.000 1.134 451 Y CA 1.291 59.377 58.100 -0.023 0.000 1.133 451 Y CB -0.286 38.179 38.460 0.008 0.000 0.987 451 Y HN -0.047 nan 8.280 nan 0.000 0.502 452 L N -0.633 120.607 121.223 0.028 0.000 2.079 452 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 452 L C 2.470 179.273 176.870 -0.111 0.000 1.081 452 L CA 1.282 56.093 54.840 -0.048 0.000 0.752 452 L CB -0.672 41.411 42.059 0.040 0.000 0.896 452 L HN 0.316 nan 8.230 nan 0.000 0.433 453 L N -0.814 120.333 121.223 -0.126 0.000 1.994 453 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 453 L C 2.572 179.360 176.870 -0.137 0.000 1.071 453 L CA 1.016 55.772 54.840 -0.140 0.000 0.745 453 L CB -0.505 41.425 42.059 -0.215 0.000 0.892 453 L HN 0.265 nan 8.230 nan 0.000 0.431 454 L N -0.057 121.073 121.223 -0.156 0.000 2.187 454 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 454 L C 2.242 178.995 176.870 -0.195 0.000 1.100 454 L CA 1.745 56.494 54.840 -0.153 0.000 0.765 454 L CB -0.392 41.586 42.059 -0.136 0.000 0.904 454 L HN 0.076 nan 8.230 nan 0.000 0.437 455 K N -0.161 120.078 120.400 -0.268 0.000 2.393 455 K HA 0.333 4.653 4.320 -0.000 0.000 0.193 455 K C 1.020 177.540 176.600 -0.133 0.000 1.026 455 K CA 0.709 56.855 56.287 -0.235 0.000 1.064 455 K CB 0.087 32.383 32.500 -0.340 0.000 0.833 455 K HN 0.379 nan 8.250 nan 0.000 0.521 456 G N 1.381 110.116 108.800 -0.108 0.000 2.270 456 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 456 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 456 G C -0.311 174.561 174.900 -0.045 0.000 1.079 456 G CA -0.124 44.937 45.100 -0.065 0.000 0.807 456 G HN 0.048 nan 8.290 nan 0.000 0.492 457 V N 0.592 120.479 119.914 -0.043 0.000 2.435 457 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 457 V C 0.436 176.532 176.094 0.002 0.000 1.030 457 V CA -1.147 61.144 62.300 -0.016 0.000 0.881 457 V CB 1.878 33.694 31.823 -0.012 0.000 0.983 457 V HN 0.332 nan 8.190 nan 0.000 0.445 458 E N 3.902 124.111 120.200 0.015 0.000 1.939 458 E HA 0.340 4.690 4.350 -0.000 0.000 0.259 458 E C 0.038 176.666 176.600 0.046 0.000 1.259 458 E CA 0.158 56.576 56.400 0.031 0.000 0.971 458 E CB 0.703 30.422 29.700 0.033 0.000 1.055 458 E HN 0.711 nan 8.360 nan 0.000 0.420 459 A N 2.470 125.332 122.820 0.069 0.000 2.393 459 A HA 0.640 4.960 4.320 -0.000 0.000 0.306 459 A C -0.223 177.436 177.584 0.124 0.000 1.050 459 A CA -0.756 51.333 52.037 0.087 0.000 0.724 459 A CB 1.391 20.470 19.000 0.132 0.000 1.248 459 A HN 0.281 nan 8.150 nan 0.000 0.424 460 V N -1.407 118.445 119.914 -0.102 0.000 3.074 460 V HA 1.028 5.148 4.120 -0.000 0.000 0.314 460 V C -0.079 175.680 176.094 -0.559 0.000 1.117 460 V CA -0.447 61.661 62.300 -0.321 0.000 1.014 460 V CB 1.382 33.104 31.823 -0.168 0.000 1.057 460 V HN 2.043 nan 8.190 nan 0.000 0.438 461 A N 2.619 125.029 122.820 -0.683 0.000 2.475 461 A HA 0.971 5.291 4.320 -0.000 0.000 0.301 461 A C -1.082 176.296 177.584 -0.343 0.000 1.059 461 A CA -0.732 50.993 52.037 -0.519 0.000 0.710 461 A CB 1.571 20.215 19.000 -0.594 0.000 1.288 461 A HN 1.069 nan 8.150 nan 0.000 0.408 462 I N 2.140 122.569 120.570 -0.236 0.000 2.534 462 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 462 I C -0.577 175.495 176.117 -0.075 0.000 1.077 462 I CA -0.451 60.741 61.300 -0.180 0.000 1.051 462 I CB 2.251 40.203 38.000 -0.079 0.000 1.234 462 I HN 0.980 nan 8.210 nan 0.000 0.425 463 H N 2.030 121.077 119.070 -0.038 0.000 2.981 463 H HA 0.532 5.088 4.556 -0.000 0.000 0.327 463 H C 0.750 176.074 175.328 -0.007 0.000 1.342 463 H CA -0.690 55.349 56.048 -0.014 0.000 1.123 463 H CB 0.735 30.488 29.762 -0.015 0.000 1.851 463 H HN 0.431 nan 8.280 nan 0.000 0.531 464 G N -0.607 108.330 108.800 0.228 0.000 2.532 464 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.222 464 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.222 464 G C 1.215 176.208 174.900 0.155 0.000 1.102 464 G CA 0.815 45.999 45.100 0.139 0.000 0.742 464 G HN 0.922 nan 8.290 nan 0.000 0.577 465 G N -0.364 108.641 108.800 0.341 0.000 2.838 465 G HA2 0.129 4.089 3.960 -0.000 0.000 0.210 465 G HA3 0.129 4.089 3.960 -0.000 0.000 0.210 465 G C 0.768 175.706 174.900 0.064 0.000 1.153 465 G CA -0.272 44.964 45.100 0.227 0.000 0.778 465 G HN 0.184 nan 8.290 nan 0.000 0.539 466 K N 2.108 122.428 120.400 -0.133 0.000 2.326 466 K HA 0.166 4.486 4.320 -0.000 0.000 0.275 466 K C 0.133 176.691 176.600 -0.071 0.000 1.018 466 K CA -0.340 55.846 56.287 -0.169 0.000 0.962 466 K CB 1.285 33.614 32.500 -0.285 0.000 0.953 466 K HN 0.389 nan 8.250 nan 0.000 0.475 467 D N 0.282 120.653 120.400 -0.048 0.000 2.380 467 D HA -0.070 4.570 4.640 -0.000 0.000 0.254 467 D C 0.948 177.228 176.300 -0.033 0.000 1.288 467 D CA 0.003 53.986 54.000 -0.027 0.000 1.008 467 D CB 0.491 41.282 40.800 -0.016 0.000 1.099 467 D HN 0.477 nan 8.370 nan 0.000 0.537 468 Q N -1.167 118.620 119.800 -0.022 0.000 2.123 468 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 468 Q C 1.676 177.663 176.000 -0.021 0.000 0.966 468 Q CA 0.797 56.588 55.803 -0.021 0.000 0.845 468 Q CB 0.083 28.813 28.738 -0.014 0.000 0.907 468 Q HN 0.467 nan 8.270 nan 0.000 0.439 469 E N 0.966 121.155 120.200 -0.018 0.000 2.033 469 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 469 E C 1.788 178.375 176.600 -0.022 0.000 1.011 469 E CA 1.826 58.216 56.400 -0.016 0.000 0.815 469 E CB -0.057 29.636 29.700 -0.012 0.000 0.755 469 E HN 0.525 nan 8.360 nan 0.000 0.451 470 E N 0.248 120.429 120.200 -0.033 0.000 2.051 470 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 470 E C 2.371 178.936 176.600 -0.059 0.000 0.991 470 E CA 0.604 56.976 56.400 -0.047 0.000 0.799 470 E CB -0.338 29.322 29.700 -0.068 0.000 0.748 470 E HN 0.108 nan 8.360 nan 0.000 0.449 471 R N 0.609 121.070 120.500 -0.064 0.000 2.096 471 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 471 R C 2.510 178.793 176.300 -0.029 0.000 1.139 471 R CA 2.019 58.083 56.100 -0.059 0.000 0.952 471 R CB -0.486 29.784 30.300 -0.050 0.000 0.854 471 R HN 0.149 nan 8.270 nan 0.000 0.436 472 T N 0.428 114.970 114.554 -0.020 0.000 2.708 472 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 472 T C 1.761 176.463 174.700 0.003 0.000 1.037 472 T CA 1.437 63.533 62.100 -0.006 0.000 1.146 472 T CB -0.058 68.805 68.868 -0.008 0.000 0.865 472 T HN 0.251 nan 8.240 nan 0.000 0.435 473 K N 0.029 120.427 120.400 -0.003 0.000 2.152 473 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 473 K C 2.239 178.847 176.600 0.014 0.000 1.048 473 K CA 1.261 57.551 56.287 0.004 0.000 0.933 473 K CB -0.199 32.299 32.500 -0.003 0.000 0.721 473 K HN 0.367 nan 8.250 nan 0.000 0.447 474 A N 0.691 123.510 122.820 -0.001 0.000 1.887 474 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 474 A C 1.917 179.542 177.584 0.068 0.000 1.198 474 A CA 0.421 52.457 52.037 -0.002 0.000 0.628 474 A CB -0.259 18.692 19.000 -0.081 0.000 0.847 474 A HN 0.173 nan 8.150 nan 0.000 0.449 475 I N -0.174 120.439 120.570 0.072 0.000 2.423 475 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 475 I C 2.289 178.518 176.117 0.187 0.000 1.151 475 I CA 1.563 62.959 61.300 0.159 0.000 1.421 475 I CB -0.171 37.882 38.000 0.088 0.000 1.079 475 I HN 0.449 nan 8.210 nan 0.000 0.431 476 E N 0.173 120.439 120.200 0.111 0.000 2.251 476 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 476 E C 2.321 178.973 176.600 0.086 0.000 0.964 476 E CA 0.652 57.105 56.400 0.087 0.000 0.868 476 E CB 0.025 29.751 29.700 0.044 0.000 0.828 476 E HN 0.413 nan 8.360 nan 0.000 0.481 477 A N 1.088 123.963 122.820 0.091 0.000 1.908 477 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 477 A C 1.917 179.580 177.584 0.131 0.000 1.181 477 A CA 1.130 53.218 52.037 0.085 0.000 0.627 477 A CB -0.633 18.411 19.000 0.074 0.000 0.818 477 A HN 0.311 nan 8.150 nan 0.000 0.445 478 F N 0.662 120.613 119.950 0.001 0.000 2.051 478 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 478 F C 2.368 178.183 175.800 0.026 0.000 1.122 478 F CA 1.827 59.824 58.000 -0.004 0.000 1.201 478 F CB -0.458 38.535 39.000 -0.012 0.000 0.978 478 F HN 0.113 nan 8.300 nan 0.000 0.472 479 R N 0.235 120.774 120.500 0.065 0.000 2.249 479 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 479 R C 1.806 178.064 176.300 -0.069 0.000 1.121 479 R CA 1.532 57.612 56.100 -0.034 0.000 0.997 479 R CB -0.406 29.934 30.300 0.066 0.000 0.867 479 R HN 0.523 nan 8.270 nan 0.000 0.465 480 E N -1.009 119.167 120.200 -0.040 0.000 2.400 480 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 480 E C 0.918 177.482 176.600 -0.062 0.000 1.012 480 E CA 0.544 56.920 56.400 -0.039 0.000 0.875 480 E CB 0.634 30.327 29.700 -0.011 0.000 0.859 480 E HN 0.465 nan 8.360 nan 0.000 0.498 481 G N 2.204 110.950 108.800 -0.090 0.000 2.130 481 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 481 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 481 G C 0.721 175.605 174.900 -0.026 0.000 0.999 481 G CA 0.356 45.404 45.100 -0.085 0.000 0.686 481 G HN 0.174 nan 8.290 nan 0.000 0.515 482 K N -0.760 119.642 120.400 0.003 0.000 2.426 482 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 482 K C 0.624 177.250 176.600 0.042 0.000 1.028 482 K CA 0.504 56.803 56.287 0.020 0.000 1.047 482 K CB 0.168 32.682 32.500 0.023 0.000 0.821 482 K HN 0.112 nan 8.250 nan 0.000 0.513 483 K N 0.332 120.777 120.400 0.075 0.000 2.468 483 K HA 0.133 4.453 4.320 -0.000 0.000 0.252 483 K C -0.645 176.049 176.600 0.156 0.000 0.932 483 K CA -0.400 55.953 56.287 0.110 0.000 0.794 483 K CB 1.969 34.551 32.500 0.136 0.000 1.241 483 K HN -0.199 nan 8.250 nan 0.000 0.428 484 D N 0.179 120.647 120.400 0.114 0.000 2.183 484 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 484 D C 0.383 176.786 176.300 0.172 0.000 0.962 484 D CA 0.979 55.044 54.000 0.108 0.000 0.849 484 D CB 0.554 41.387 40.800 0.055 0.000 0.978 484 D HN 0.132 nan 8.370 nan 0.000 0.488 485 V N 1.626 121.596 119.914 0.094 0.000 2.487 485 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 485 V C -0.658 175.282 176.094 -0.258 0.000 1.028 485 V CA -1.022 61.255 62.300 -0.037 0.000 0.860 485 V CB 2.374 34.164 31.823 -0.054 0.000 0.991 485 V HN -0.076 nan 8.190 nan 0.000 0.427 486 L N 6.232 127.041 121.223 -0.689 0.000 2.313 486 L HA 0.749 5.089 4.340 -0.000 0.000 0.283 486 L C -0.554 175.921 176.870 -0.659 0.000 1.013 486 L CA 0.014 54.291 54.840 -0.938 0.000 0.816 486 L CB 1.770 42.671 42.059 -1.930 0.000 1.236 486 L HN 0.465 nan 8.230 nan 0.000 0.419 487 V N 5.014 124.650 119.914 -0.464 0.000 2.398 487 V HA 0.930 5.050 4.120 -0.000 0.000 0.286 487 V C 0.136 176.049 176.094 -0.300 0.000 1.026 487 V CA -0.091 62.002 62.300 -0.345 0.000 0.868 487 V CB 0.883 32.583 31.823 -0.205 0.000 0.982 487 V HN 1.004 nan 8.190 nan 0.000 0.443 488 A N 3.145 125.804 122.820 -0.268 0.000 2.539 488 A HA 0.893 5.212 4.320 -0.000 0.000 0.296 488 A C -0.070 177.554 177.584 0.066 0.000 1.073 488 A CA -0.437 51.529 52.037 -0.118 0.000 0.700 488 A CB 1.878 20.778 19.000 -0.167 0.000 1.296 488 A HN 0.858 nan 8.150 nan 0.000 0.405 489 T N -0.911 113.728 114.554 0.142 0.000 2.849 489 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 489 T C 0.237 175.108 174.700 0.286 0.000 1.004 489 T CA -0.041 62.174 62.100 0.193 0.000 1.021 489 T CB 0.722 69.665 68.868 0.125 0.000 1.013 489 T HN 0.453 nan 8.240 nan 0.000 0.527 490 D N 0.438 120.967 120.400 0.216 0.000 2.087 490 D HA -0.125 4.515 4.640 -0.000 0.000 0.192 490 D C 2.187 178.559 176.300 0.119 0.000 0.993 490 D CA 0.895 54.962 54.000 0.111 0.000 0.828 490 D CB -0.613 40.156 40.800 -0.051 0.000 0.968 490 D HN 0.355 nan 8.370 nan 0.000 0.448 491 V N 0.821 120.782 119.914 0.079 0.000 2.407 491 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 491 V C 2.156 178.291 176.094 0.068 0.000 1.055 491 V CA 2.132 64.465 62.300 0.054 0.000 1.049 491 V CB -0.464 31.381 31.823 0.038 0.000 0.662 491 V HN 0.219 nan 8.190 nan 0.000 0.455 492 A N -0.249 122.630 122.820 0.097 0.000 2.014 492 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 492 A C 2.422 180.065 177.584 0.099 0.000 1.163 492 A CA 1.871 53.959 52.037 0.086 0.000 0.652 492 A CB -0.527 18.530 19.000 0.094 0.000 0.808 492 A HN 0.797 nan 8.150 nan 0.000 0.449 493 S N -0.898 114.907 115.700 0.175 0.000 2.503 493 S HA 0.141 4.611 4.470 -0.000 0.000 0.217 493 S C 0.736 175.413 174.600 0.129 0.000 0.999 493 S CA -0.149 58.202 58.200 0.252 0.000 0.914 493 S CB -0.259 63.244 63.200 0.505 0.000 0.782 493 S HN 0.418 nan 8.310 nan 0.000 0.520 494 K N 1.498 121.949 120.400 0.084 0.000 2.491 494 K HA 0.295 4.614 4.320 -0.000 0.000 0.279 494 K C 1.214 177.782 176.600 -0.052 0.000 1.026 494 K CA 0.893 57.186 56.287 0.010 0.000 1.070 494 K CB -0.090 32.404 32.500 -0.011 0.000 0.887 494 K HN 0.493 nan 8.250 nan 0.000 0.481 495 G N 2.625 111.373 108.800 -0.086 0.000 2.225 495 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 495 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 495 G C 0.266 175.053 174.900 -0.188 0.000 0.988 495 G CA -0.134 44.899 45.100 -0.112 0.000 0.625 495 G HN 0.490 nan 8.290 nan 0.000 0.527 496 L N 0.767 121.802 121.223 -0.313 0.000 2.483 496 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 496 L C 0.535 177.048 176.870 -0.596 0.000 1.220 496 L CA 0.181 54.710 54.840 -0.518 0.000 0.833 496 L CB 0.483 42.038 42.059 -0.840 0.000 1.102 496 L HN 0.296 nan 8.230 nan 0.000 0.490 497 D N 1.136 121.277 120.400 -0.430 0.000 2.412 497 D HA 0.362 5.002 4.640 -0.000 0.000 0.224 497 D C -0.838 175.363 176.300 -0.165 0.000 1.093 497 D CA -0.212 53.645 54.000 -0.238 0.000 0.850 497 D CB 0.418 41.153 40.800 -0.108 0.000 1.046 497 D HN 0.129 nan 8.370 nan 0.000 0.507 498 F N 3.042 123.017 119.950 0.042 0.000 2.440 498 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 498 F C -1.395 174.383 175.800 -0.037 0.000 1.070 498 F CA -2.084 55.940 58.000 0.039 0.000 1.011 498 F CB 1.226 40.300 39.000 0.123 0.000 1.226 498 F HN 0.285 nan 8.300 nan 0.000 0.491 499 P HA 0.249 nan 4.420 nan 0.000 0.302 499 P C -1.411 175.885 177.300 -0.007 0.000 1.307 499 P CA -0.693 62.394 63.100 -0.022 0.000 0.754 499 P CB 0.313 31.919 31.700 -0.156 0.000 1.298 500 A N 0.496 123.299 122.820 -0.028 0.000 2.507 500 A HA 0.148 4.468 4.320 -0.000 0.000 0.281 500 A C 0.351 177.918 177.584 -0.028 0.000 1.154 500 A CA 0.111 52.141 52.037 -0.012 0.000 0.828 500 A CB -1.779 17.211 19.000 -0.016 0.000 1.069 500 A HN 0.361 nan 8.150 nan 0.000 0.522 501 I N 2.619 123.191 120.570 0.004 0.000 2.416 501 I HA 0.050 4.219 4.170 -0.000 0.000 0.288 501 I C 1.263 177.399 176.117 0.033 0.000 1.051 501 I CA -0.170 61.136 61.300 0.009 0.000 1.375 501 I CB 1.241 39.257 38.000 0.027 0.000 1.407 501 I HN 0.680 nan 8.210 nan 0.000 0.516 502 Q N 4.442 124.267 119.800 0.041 0.000 2.389 502 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 502 Q C 0.121 176.186 176.000 0.108 0.000 0.944 502 Q CA 0.868 56.701 55.803 0.051 0.000 0.908 502 Q CB 0.328 29.087 28.738 0.034 0.000 1.002 502 Q HN 0.629 nan 8.270 nan 0.000 0.493 503 H N -0.816 118.248 119.070 -0.010 0.000 3.188 503 H HA 0.277 4.833 4.556 -0.000 0.000 0.325 503 H C -1.555 173.756 175.328 -0.029 0.000 1.033 503 H CA -0.496 55.543 56.048 -0.015 0.000 1.443 503 H CB 1.198 30.949 29.762 -0.018 0.000 1.968 503 H HN -0.187 nan 8.280 nan 0.000 0.449 504 V N 7.182 127.164 119.914 0.113 0.000 2.432 504 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 504 V C 0.425 176.435 176.094 -0.140 0.000 1.043 504 V CA -0.247 62.040 62.300 -0.022 0.000 0.925 504 V CB 1.159 33.032 31.823 0.083 0.000 0.985 504 V HN 0.554 nan 8.190 nan 0.000 0.466 505 I N 4.995 125.404 120.570 -0.270 0.000 2.359 505 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 505 I C -0.213 175.799 176.117 -0.175 0.000 1.018 505 I CA -0.482 60.627 61.300 -0.319 0.000 1.173 505 I CB 1.191 38.941 38.000 -0.417 0.000 1.326 505 I HN 0.532 nan 8.210 nan 0.000 0.462 506 N N 5.840 124.449 118.700 -0.152 0.000 2.482 506 N HA 0.024 4.764 4.740 -0.000 0.000 0.242 506 N C 0.596 176.010 175.510 -0.160 0.000 1.100 506 N CA -0.026 53.004 53.050 -0.033 0.000 0.946 506 N CB 0.638 39.144 38.487 0.032 0.000 1.227 506 N HN 0.550 nan 8.380 nan 0.000 0.508 507 Y N 1.242 121.449 120.300 -0.156 0.000 2.352 507 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 507 Y C -0.118 175.853 175.900 0.119 0.000 1.136 507 Y CA 0.966 59.051 58.100 -0.026 0.000 1.227 507 Y CB 0.479 38.979 38.460 0.067 0.000 0.991 507 Y HN 0.321 nan 8.280 nan 0.000 0.545 508 D N 0.115 120.655 120.400 0.233 0.000 2.269 508 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 508 D C -1.071 175.293 176.300 0.106 0.000 0.992 508 D CA -0.528 53.566 54.000 0.158 0.000 0.894 508 D CB 1.732 42.632 40.800 0.167 0.000 1.248 508 D HN 0.035 nan 8.370 nan 0.000 0.468 509 M N 2.271 121.918 119.600 0.078 0.000 2.144 509 M HA 0.381 4.861 4.480 -0.000 0.000 0.356 509 M C -2.562 173.777 176.300 0.064 0.000 1.217 509 M CA -1.549 53.797 55.300 0.077 0.000 1.087 509 M CB 1.237 33.858 32.600 0.035 0.000 1.609 509 M HN -0.016 nan 8.290 nan 0.000 0.467 510 P HA 0.159 nan 4.420 nan 0.000 0.272 510 P C -0.299 177.022 177.300 0.034 0.000 1.223 510 P CA -0.093 63.036 63.100 0.048 0.000 0.784 510 P CB 0.477 32.206 31.700 0.047 0.000 0.923 511 E N -0.023 120.192 120.200 0.025 0.000 2.110 511 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 511 E C 0.106 176.714 176.600 0.014 0.000 0.988 511 E CA 1.026 57.436 56.400 0.016 0.000 0.804 511 E CB 0.090 29.799 29.700 0.015 0.000 0.745 511 E HN 0.510 nan 8.360 nan 0.000 0.458 512 E N 0.434 120.646 120.200 0.020 0.000 2.191 512 E HA 0.079 4.429 4.350 -0.000 0.000 0.278 512 E C 0.670 177.286 176.600 0.027 0.000 0.972 512 E CA -0.258 56.153 56.400 0.018 0.000 0.804 512 E CB 1.960 31.673 29.700 0.022 0.000 1.110 512 E HN 0.005 nan 8.360 nan 0.000 0.394 513 I N 2.740 123.317 120.570 0.013 0.000 2.315 513 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 513 I C 1.538 177.679 176.117 0.039 0.000 1.117 513 I CA 1.383 62.697 61.300 0.025 0.000 1.404 513 I CB 0.055 38.045 38.000 -0.016 0.000 1.071 513 I HN 0.454 nan 8.210 nan 0.000 0.419 514 E N 0.829 121.023 120.200 -0.011 0.000 2.136 514 E HA -0.295 4.055 4.350 -0.000 0.000 0.208 514 E C 1.891 178.422 176.600 -0.115 0.000 1.035 514 E CA 2.053 58.406 56.400 -0.079 0.000 0.838 514 E CB -0.462 29.227 29.700 -0.019 0.000 0.748 514 E HN 0.521 nan 8.360 nan 0.000 0.459 515 N N -0.883 117.826 118.700 0.014 0.000 2.270 515 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 515 N C 1.578 177.087 175.510 -0.001 0.000 1.016 515 N CA 0.879 53.956 53.050 0.046 0.000 0.870 515 N CB -0.407 38.100 38.487 0.033 0.000 0.979 515 N HN 0.306 nan 8.380 nan 0.000 0.431 516 Y N 1.794 122.046 120.300 -0.080 0.000 2.145 516 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 516 Y C 2.125 177.980 175.900 -0.075 0.000 1.145 516 Y CA 1.203 59.260 58.100 -0.072 0.000 1.148 516 Y CB -0.419 38.013 38.460 -0.047 0.000 0.981 516 Y HN -0.201 nan 8.280 nan 0.000 0.507 517 V N 0.656 120.531 119.914 -0.065 0.000 2.255 517 V HA -0.400 3.720 4.120 -0.000 0.000 0.247 517 V C 2.179 178.165 176.094 -0.180 0.000 1.051 517 V CA 2.611 64.816 62.300 -0.158 0.000 1.018 517 V CB -0.992 30.725 31.823 -0.177 0.000 0.641 517 V HN 0.551 nan 8.190 nan 0.000 0.445 518 H N -0.537 118.475 119.070 -0.096 0.000 2.352 518 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 518 H C 2.607 177.841 175.328 -0.156 0.000 1.097 518 H CA 1.780 57.768 56.048 -0.100 0.000 1.311 518 H CB -0.023 29.684 29.762 -0.092 0.000 1.377 518 H HN 0.325 nan 8.280 nan 0.000 0.504 519 R N 0.492 120.889 120.500 -0.171 0.000 2.062 519 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 519 R C 2.554 178.799 176.300 -0.092 0.000 1.136 519 R CA 1.728 57.640 56.100 -0.312 0.000 0.948 519 R CB -0.382 29.595 30.300 -0.538 0.000 0.845 519 R HN 0.454 nan 8.270 nan 0.000 0.430 520 I N -1.891 118.534 120.570 -0.241 0.000 2.454 520 I HA -0.002 4.168 4.170 -0.000 0.000 0.254 520 I C 1.947 178.034 176.117 -0.050 0.000 1.156 520 I CA 1.689 62.877 61.300 -0.185 0.000 1.433 520 I CB -0.699 37.070 38.000 -0.385 0.000 1.082 520 I HN 0.035 nan 8.210 nan 0.000 0.432 521 G N 1.184 109.966 108.800 -0.030 0.000 2.653 521 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.212 521 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.212 521 G C 1.430 176.386 174.900 0.093 0.000 1.138 521 G CA -0.070 45.054 45.100 0.040 0.000 0.782 521 G HN 0.267 nan 8.290 nan 0.000 0.535 522 R N -0.104 120.472 120.500 0.127 0.000 2.356 522 R HA 0.142 4.482 4.340 -0.000 0.000 0.234 522 R C 0.219 176.602 176.300 0.138 0.000 0.929 522 R CA 0.166 56.379 56.100 0.189 0.000 1.084 522 R CB -0.085 30.407 30.300 0.319 0.000 1.105 522 R HN 0.270 nan 8.270 nan 0.000 0.515 523 T N -1.350 113.259 114.554 0.092 0.000 2.923 523 T HA 0.619 4.969 4.350 -0.000 0.000 0.311 523 T C -0.396 174.334 174.700 0.051 0.000 1.183 523 T CA 0.245 62.387 62.100 0.070 0.000 1.020 523 T CB 1.864 70.773 68.868 0.069 0.000 1.165 523 T HN 0.426 nan 8.240 nan 0.000 0.482 524 G N 1.321 110.146 108.800 0.042 0.000 2.293 524 G HA2 0.393 4.353 3.960 -0.000 0.000 0.282 524 G HA3 0.393 4.353 3.960 -0.000 0.000 0.282 524 G C -0.353 174.564 174.900 0.030 0.000 1.299 524 G CA 0.249 45.368 45.100 0.033 0.000 1.018 524 G HN 2.152 nan 8.290 nan 0.000 0.478 530 G N -0.332 108.474 108.800 0.010 0.000 2.339 530 G HA2 0.464 4.423 3.960 -0.000 0.000 0.302 530 G HA3 0.464 4.423 3.960 -0.000 0.000 0.302 530 G C -2.044 172.861 174.900 0.008 0.000 1.425 530 G CA -0.570 44.537 45.100 0.012 0.000 0.899 530 G HN 0.939 nan 8.290 nan 0.000 0.619 531 I N 0.682 121.253 120.570 0.002 0.000 2.441 531 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 531 I C 0.420 176.614 176.117 0.129 0.000 0.994 531 I CA -0.978 60.319 61.300 -0.005 0.000 1.144 531 I CB 1.964 39.839 38.000 -0.209 0.000 1.314 531 I HN 0.788 nan 8.210 nan 0.000 0.445 532 A N 4.498 127.386 122.820 0.114 0.000 2.267 532 A HA 0.660 4.980 4.320 -0.000 0.000 0.315 532 A C -0.250 177.421 177.584 0.145 0.000 1.297 532 A CA -0.415 51.697 52.037 0.125 0.000 0.865 532 A CB 0.611 19.626 19.000 0.025 0.000 1.165 532 A HN 0.672 nan 8.150 nan 0.000 0.513 533 T N 2.426 117.076 114.554 0.158 0.000 2.767 533 T HA 0.578 4.928 4.350 -0.000 0.000 0.284 533 T C -0.130 174.554 174.700 -0.027 0.000 0.973 533 T CA -0.022 62.147 62.100 0.114 0.000 0.996 533 T CB 1.076 70.043 68.868 0.166 0.000 0.927 533 T HN 0.541 nan 8.240 nan 0.000 0.456 534 T N 3.876 118.472 114.554 0.071 0.000 2.840 534 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 534 T C -0.832 173.974 174.700 0.177 0.000 0.991 534 T CA -0.573 61.571 62.100 0.074 0.000 0.964 534 T CB 0.327 69.361 68.868 0.276 0.000 0.954 534 T HN 0.284 nan 8.240 nan 0.000 0.438 535 F N 4.674 124.662 119.950 0.064 0.000 2.424 535 F HA 0.531 5.058 4.527 -0.000 0.000 0.356 535 F C 0.706 176.452 175.800 -0.090 0.000 1.110 535 F CA -2.188 55.797 58.000 -0.025 0.000 1.161 535 F CB 0.079 39.013 39.000 -0.111 0.000 1.115 535 F HN 0.444 nan 8.300 nan 0.000 0.507 536 I N 1.951 122.543 120.570 0.037 0.000 2.693 536 I HA 0.798 4.968 4.170 -0.000 0.000 0.303 536 I C -0.891 174.980 176.117 -0.410 0.000 1.025 536 I CA -0.747 60.492 61.300 -0.102 0.000 1.086 536 I CB 2.426 40.404 38.000 -0.036 0.000 1.268 536 I HN 0.583 nan 8.210 nan 0.000 0.440 537 N N 2.230 120.678 118.700 -0.420 0.000 3.517 537 N HA 0.227 4.967 4.740 -0.000 0.000 0.329 537 N C -0.063 175.318 175.510 -0.216 0.000 1.569 537 N CA -0.898 51.709 53.050 -0.739 0.000 0.852 537 N CB 0.560 38.566 38.487 -0.800 0.000 1.955 537 N HN 0.618 nan 8.380 nan 0.000 0.555 538 K N -0.806 119.551 120.400 -0.071 0.000 2.089 538 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 538 K C 1.676 178.280 176.600 0.007 0.000 1.048 538 K CA 2.235 58.553 56.287 0.053 0.000 0.926 538 K CB -0.630 31.912 32.500 0.070 0.000 0.714 538 K HN 0.552 nan 8.250 nan 0.000 0.448 539 A N 0.687 123.490 122.820 -0.027 0.000 1.969 539 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 539 A C 0.988 178.566 177.584 -0.011 0.000 1.169 539 A CA 0.845 52.873 52.037 -0.016 0.000 0.635 539 A CB -0.623 18.365 19.000 -0.020 0.000 0.810 539 A HN 0.439 nan 8.150 nan 0.000 0.445 540 C N 2.029 121.317 119.300 -0.020 0.000 2.611 540 C HA 0.192 4.652 4.460 -0.000 0.000 0.416 540 C C 0.199 175.190 174.990 0.001 0.000 1.366 540 C CA -1.020 57.992 59.018 -0.010 0.000 1.761 540 C CB -0.939 26.790 27.740 -0.018 0.000 2.619 540 C HN 0.467 nan 8.230 nan 0.000 0.606 541 D N 1.376 121.777 120.400 0.002 0.000 2.372 541 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 541 D C 1.143 177.447 176.300 0.007 0.000 1.121 541 D CA -0.062 53.941 54.000 0.006 0.000 0.898 541 D CB 0.420 41.223 40.800 0.005 0.000 1.202 541 D HN 0.665 nan 8.370 nan 0.000 0.428 542 E N 0.776 120.984 120.200 0.013 0.000 2.086 542 E HA -0.267 4.083 4.350 -0.000 0.000 0.205 542 E C 1.770 178.383 176.600 0.021 0.000 1.027 542 E CA 1.975 58.388 56.400 0.021 0.000 0.830 542 E CB 0.137 29.853 29.700 0.026 0.000 0.751 542 E HN 0.527 nan 8.360 nan 0.000 0.456 543 S N 0.129 115.838 115.700 0.015 0.000 2.359 543 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 543 S C 2.179 176.775 174.600 -0.007 0.000 1.039 543 S CA 1.916 60.121 58.200 0.008 0.000 1.042 543 S CB -1.024 62.179 63.200 0.005 0.000 0.915 543 S HN 0.203 nan 8.310 nan 0.000 0.439 544 V N 2.272 122.178 119.914 -0.014 0.000 2.427 544 V HA -0.072 4.048 4.120 -0.000 0.000 0.248 544 V C 2.504 178.565 176.094 -0.055 0.000 1.051 544 V CA 1.461 63.740 62.300 -0.035 0.000 1.048 544 V CB -1.283 30.520 31.823 -0.033 0.000 0.666 544 V HN 0.412 nan 8.190 nan 0.000 0.456 545 L N -0.688 120.516 121.223 -0.032 0.000 2.083 545 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 545 L C 2.734 179.590 176.870 -0.023 0.000 1.083 545 L CA 1.551 56.374 54.840 -0.029 0.000 0.752 545 L CB -0.545 41.516 42.059 0.003 0.000 0.899 545 L HN 0.301 nan 8.230 nan 0.000 0.433 546 M N -0.611 118.988 119.600 -0.003 0.000 2.132 546 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 546 M C 1.651 177.931 176.300 -0.033 0.000 1.065 546 M CA 1.554 56.855 55.300 0.001 0.000 1.122 546 M CB -0.877 31.730 32.600 0.012 0.000 1.365 546 M HN 0.193 nan 8.290 nan 0.000 0.411 547 D N 0.986 121.359 120.400 -0.045 0.000 2.144 547 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 547 D C 1.941 178.183 176.300 -0.096 0.000 0.978 547 D CA 0.772 54.737 54.000 -0.059 0.000 0.833 547 D CB -0.363 40.406 40.800 -0.051 0.000 0.961 547 D HN 0.143 nan 8.370 nan 0.000 0.470 548 L N 1.079 122.215 121.223 -0.145 0.000 2.046 548 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 548 L C 1.919 178.712 176.870 -0.129 0.000 1.077 548 L CA 1.777 56.477 54.840 -0.234 0.000 0.747 548 L CB -0.433 41.443 42.059 -0.304 0.000 0.896 548 L HN -0.117 nan 8.230 nan 0.000 0.432 549 K N -0.862 119.495 120.400 -0.072 0.000 2.025 549 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 549 K C 1.996 178.578 176.600 -0.029 0.000 1.049 549 K CA 1.227 57.494 56.287 -0.033 0.000 0.933 549 K CB -0.191 32.306 32.500 -0.005 0.000 0.714 549 K HN 0.412 nan 8.250 nan 0.000 0.438 550 A N 1.285 124.083 122.820 -0.037 0.000 1.940 550 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 550 A C 2.045 179.616 177.584 -0.021 0.000 1.176 550 A CA 1.316 53.334 52.037 -0.032 0.000 0.631 550 A CB -0.506 18.471 19.000 -0.039 0.000 0.814 550 A HN 0.370 nan 8.150 nan 0.000 0.446 551 L N -0.604 120.603 121.223 -0.027 0.000 2.044 551 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 551 L C 2.336 179.215 176.870 0.016 0.000 1.075 551 L CA 1.418 56.257 54.840 -0.002 0.000 0.747 551 L CB -0.336 41.721 42.059 -0.002 0.000 0.903 551 L HN 0.391 nan 8.230 nan 0.000 0.435 552 L N -1.250 119.976 121.223 0.005 0.000 2.083 552 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 552 L C 2.429 179.312 176.870 0.023 0.000 1.083 552 L CA 1.243 56.099 54.840 0.026 0.000 0.752 552 L CB -0.565 41.506 42.059 0.020 0.000 0.899 552 L HN 0.283 nan 8.230 nan 0.000 0.433 553 L N -0.684 120.545 121.223 0.011 0.000 2.027 553 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 553 L C 2.535 179.411 176.870 0.010 0.000 1.074 553 L CA 1.300 56.146 54.840 0.009 0.000 0.745 553 L CB -0.365 41.695 42.059 0.002 0.000 0.898 553 L HN 0.249 nan 8.230 nan 0.000 0.433 554 E N -0.011 120.194 120.200 0.008 0.000 2.077 554 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 554 E C 2.148 178.758 176.600 0.017 0.000 0.989 554 E CA 1.126 57.532 56.400 0.010 0.000 0.800 554 E CB -0.167 29.537 29.700 0.007 0.000 0.746 554 E HN 0.470 nan 8.360 nan 0.000 0.452 555 A N 0.783 123.618 122.820 0.026 0.000 2.172 555 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 555 A C 0.418 178.019 177.584 0.029 0.000 1.154 555 A CA 0.684 52.741 52.037 0.033 0.000 0.701 555 A CB -0.326 18.704 19.000 0.049 0.000 0.789 555 A HN 0.197 nan 8.150 nan 0.000 0.465 556 K N -0.956 119.459 120.400 0.024 0.000 3.161 556 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 556 K C -0.733 175.883 176.600 0.027 0.000 1.115 556 K CA 0.771 57.071 56.287 0.022 0.000 0.789 556 K CB -1.361 31.151 32.500 0.019 0.000 1.256 556 K HN 0.600 nan 8.250 nan 0.000 0.492 557 Q N 0.674 120.493 119.800 0.033 0.000 2.297 557 Q HA 0.360 4.700 4.340 -0.000 0.000 0.269 557 Q C -0.041 175.981 176.000 0.038 0.000 1.051 557 Q CA -0.770 55.057 55.803 0.040 0.000 0.869 557 Q CB 0.971 29.742 28.738 0.054 0.000 1.346 557 Q HN 0.086 nan 8.270 nan 0.000 0.457 558 K N 0.605 121.031 120.400 0.042 0.000 2.451 558 K HA 0.187 4.507 4.320 -0.000 0.000 0.280 558 K C -0.490 176.137 176.600 0.045 0.000 1.020 558 K CA -0.043 56.269 56.287 0.042 0.000 1.008 558 K CB 0.354 32.883 32.500 0.048 0.000 0.917 558 K HN 0.219 nan 8.250 nan 0.000 0.478 559 V N 6.388 126.324 119.914 0.037 0.000 2.407 559 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 559 V C -1.635 174.482 176.094 0.040 0.000 1.037 559 V CA -1.874 60.447 62.300 0.035 0.000 0.900 559 V CB 0.909 32.748 31.823 0.026 0.000 0.983 559 V HN 0.772 nan 8.190 nan 0.000 0.459 560 P HA 0.262 nan 4.420 nan 0.000 0.274 560 P C -2.368 174.954 177.300 0.038 0.000 1.246 560 P CA -1.639 61.493 63.100 0.054 0.000 0.795 560 P CB 0.637 32.384 31.700 0.079 0.000 1.006 561 P HA -0.162 nan 4.420 nan 0.000 0.214 561 P C 1.676 178.975 177.300 -0.001 0.000 1.163 561 P CA 1.158 64.260 63.100 0.003 0.000 0.889 561 P CB -0.350 31.341 31.700 -0.015 0.000 0.790 562 V N -1.224 118.689 119.914 -0.002 0.000 2.428 562 V HA -0.239 3.881 4.120 -0.000 0.000 0.255 562 V C 2.216 178.327 176.094 0.028 0.000 1.080 562 V CA 1.743 64.044 62.300 0.002 0.000 1.083 562 V CB -1.103 30.758 31.823 0.063 0.000 0.665 562 V HN 0.069 nan 8.190 nan 0.000 0.461 563 L N -1.355 119.891 121.223 0.039 0.000 2.416 563 L HA 0.070 4.410 4.340 -0.000 0.000 0.216 563 L C 2.258 179.146 176.870 0.031 0.000 1.098 563 L CA 1.243 56.105 54.840 0.036 0.000 0.840 563 L CB -0.750 41.329 42.059 0.034 0.000 0.981 563 L HN 0.273 nan 8.230 nan 0.000 0.462 564 Q N -0.923 118.890 119.800 0.023 0.000 2.364 564 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 564 Q C 1.938 177.948 176.000 0.017 0.000 0.977 564 Q CA 1.018 56.834 55.803 0.020 0.000 0.885 564 Q CB 0.199 28.945 28.738 0.013 0.000 0.941 564 Q HN 0.391 nan 8.270 nan 0.000 0.464 565 V N -0.654 119.264 119.914 0.006 0.000 2.649 565 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 565 V C 1.887 177.975 176.094 -0.009 0.000 1.054 565 V CA 0.463 62.758 62.300 -0.008 0.000 1.073 565 V CB -0.465 31.341 31.823 -0.027 0.000 0.699 565 V HN 0.256 nan 8.190 nan 0.000 0.463 566 L N 0.123 121.353 121.223 0.012 0.000 2.064 566 L HA -0.250 4.090 4.340 -0.000 0.000 0.234 566 L C 1.291 178.111 176.870 -0.083 0.000 1.103 566 L CA 2.000 56.845 54.840 0.009 0.000 0.824 566 L CB -0.838 41.293 42.059 0.119 0.000 0.919 566 L HN 0.457 nan 8.230 nan 0.000 0.447 567 H N -1.884 117.183 119.070 -0.005 0.000 2.887 567 H HA 0.307 4.863 4.556 -0.000 0.000 0.300 567 H C -0.193 175.132 175.328 -0.005 0.000 1.038 567 H CA -1.041 55.004 56.048 -0.005 0.000 1.352 567 H CB 0.639 30.398 29.762 -0.005 0.000 1.473 567 H HN 0.245 nan 8.280 nan 0.000 0.503 568 C N 0.000 119.335 119.300 0.058 0.000 2.653 568 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 568 C CA 0.000 59.041 59.018 0.039 0.000 1.963 568 C CB 0.000 27.746 27.740 0.010 0.000 2.134 568 C HN 0.000 nan 8.230 nan 0.000 0.568