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 2jze_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGTVSWNLRE MLAHAEETRK DATA SEQUENCE LMPICMDVRA IMATIQRKYK GIKIQEGIVD YGVRFFFYTS KEPVASIITK DATA SEQUENCE LNSLNEPLVT MPIGYVTHGF NLEEAARCMR SLKAPAVVSV SSPDAVTTYN DATA SEQUENCE GYLTSS 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 4.117 3.960 0.262 0.000 0.244 -4 G C 0.000 174.974 174.900 0.124 0.000 0.946 -4 G CA 0.000 45.191 45.100 0.151 0.000 0.502 -3 S N 0.320 116.094 115.700 0.124 0.000 2.590 -3 S HA 0.084 4.608 4.470 0.090 0.000 0.281 -3 S C 0.381 175.091 174.600 0.182 0.000 1.068 -3 S CA -0.030 58.230 58.200 0.099 0.000 1.193 -3 S CB 1.824 65.035 63.200 0.018 0.000 1.040 -3 S HN 0.174 8.562 8.310 0.130 0.000 0.544 -2 H N 1.472 120.598 119.070 0.093 0.000 2.703 -2 H HA -0.081 4.504 4.556 0.048 0.000 0.377 -2 H C -0.244 175.130 175.328 0.076 0.000 1.392 -2 H CA -0.005 56.084 56.048 0.068 0.000 1.458 -2 H CB 0.918 30.712 29.762 0.054 0.000 1.529 -2 H HN -0.396 8.027 8.280 0.238 0.000 0.619 528 T N 3.042 117.525 114.554 -0.118 0.000 2.926 528 T HA -0.044 4.331 4.350 -0.284 -0.196 0.307 528 T C 0.080 174.595 174.700 -0.309 0.000 1.059 528 T CA 1.299 63.272 62.100 -0.212 0.000 1.122 528 T CB 0.817 69.627 68.868 -0.096 0.000 0.972 528 T HN -0.129 8.225 8.240 -0.029 -0.132 0.545 529 V N -0.661 118.967 119.914 -0.476 0.000 3.105 529 V HA 0.555 4.464 4.120 -0.352 0.000 0.311 529 V C -1.761 174.078 176.094 -0.424 0.000 1.287 529 V CA -3.454 58.507 62.300 -0.565 0.000 1.066 529 V CB 3.540 34.624 31.823 -1.232 0.000 1.105 529 V HN 0.207 8.093 8.190 -0.506 0.000 0.462 530 S N -1.116 114.418 115.700 -0.276 0.000 2.150 530 S HA 0.344 4.749 4.470 -0.108 0.000 0.171 530 S C -0.724 173.961 174.600 0.140 0.000 1.620 530 S CA -0.873 57.282 58.200 -0.075 0.000 1.190 530 S CB -0.272 62.920 63.200 -0.012 0.000 1.102 530 S HN -0.069 8.103 8.310 -0.231 0.000 0.464 531 W N 2.460 123.741 121.300 -0.032 0.000 2.578 531 W HA 0.202 4.852 4.660 -0.016 0.000 0.364 531 W C -0.856 175.665 176.519 0.002 0.000 1.144 531 W CA -2.260 55.074 57.345 -0.020 0.000 1.242 531 W CB 1.058 30.497 29.460 -0.035 0.000 1.382 531 W HN 0.085 8.242 8.180 -0.038 0.000 0.625 532 N N -0.540 118.319 118.700 0.265 0.000 2.563 532 N HA 0.076 4.905 4.740 0.148 0.000 0.288 532 N C 0.103 175.718 175.510 0.175 0.000 1.246 532 N CA -1.556 51.594 53.050 0.167 0.000 0.946 532 N CB 1.342 39.895 38.487 0.111 0.000 1.213 532 N HN -0.011 8.526 8.380 0.262 0.000 0.578 533 L N 1.420 122.727 121.223 0.140 0.000 2.043 533 L HA -0.232 4.210 4.340 0.170 0.000 0.212 533 L C 1.498 178.457 176.870 0.148 0.000 1.075 533 L CA 3.404 58.334 54.840 0.149 0.000 0.752 533 L CB -0.677 41.457 42.059 0.125 0.000 0.891 533 L HN 0.383 8.685 8.230 0.119 0.000 0.432 534 R N -2.057 118.510 120.500 0.111 0.000 2.094 534 R HA -0.423 3.980 4.340 0.104 0.000 0.239 534 R C 2.375 178.710 176.300 0.059 0.000 1.137 534 R CA 3.974 60.124 56.100 0.084 0.000 0.943 534 R CB -0.521 29.807 30.300 0.046 0.000 0.850 534 R HN 0.218 8.541 8.270 0.098 0.006 0.433 535 E N -1.001 119.210 120.200 0.018 0.000 2.072 535 E HA -0.263 3.980 4.350 -0.178 0.000 0.191 535 E C 2.551 179.135 176.600 -0.027 0.000 0.985 535 E CA 2.697 59.018 56.400 -0.131 0.000 0.801 535 E CB -0.215 29.299 29.700 -0.309 0.000 0.750 535 E HN -0.228 8.510 8.360 0.042 -0.353 0.452 536 M N 0.168 119.895 119.600 0.212 0.000 2.065 536 M HA -0.494 4.275 4.480 0.482 0.000 0.259 536 M C 2.305 178.744 176.300 0.232 0.000 1.069 536 M CA 4.695 60.189 55.300 0.323 0.000 1.110 536 M CB -0.142 32.641 32.600 0.306 0.000 1.328 536 M HN -0.042 8.385 8.290 0.229 0.000 0.405 537 L N -0.640 120.702 121.223 0.197 0.000 2.012 537 L HA -0.227 4.233 4.340 0.200 0.000 0.210 537 L C 2.187 179.140 176.870 0.139 0.000 1.073 537 L CA 3.365 58.325 54.840 0.200 0.000 0.748 537 L CB -0.713 41.506 42.059 0.266 0.000 0.891 537 L HN 0.149 8.495 8.230 0.193 0.000 0.431 538 A N -1.088 121.789 122.820 0.096 0.000 1.858 538 A HA -0.374 3.978 4.320 0.052 0.000 0.216 538 A C 1.750 179.356 177.584 0.037 0.000 1.190 538 A CA 3.147 55.211 52.037 0.044 0.000 0.617 538 A CB -0.922 18.072 19.000 -0.011 0.000 0.827 538 A HN 0.298 8.501 8.150 0.088 0.000 0.443 539 H N 0.220 119.243 119.070 -0.078 0.000 2.290 539 H HA -0.355 4.140 4.556 -0.102 0.000 0.298 539 H C 2.520 177.845 175.328 -0.004 0.000 1.087 539 H CA 3.467 59.472 56.048 -0.071 0.000 1.291 539 H CB -0.006 29.703 29.762 -0.088 0.000 1.369 539 H HN 0.082 8.420 8.280 0.097 0.000 0.492 540 A N -0.358 122.501 122.820 0.065 0.000 1.883 540 A HA -0.288 4.001 4.320 -0.051 0.000 0.217 540 A C 2.108 179.632 177.584 -0.101 0.000 1.186 540 A CA 3.115 55.135 52.037 -0.029 0.000 0.624 540 A CB -0.860 18.134 19.000 -0.010 0.000 0.822 540 A HN 0.437 8.696 8.150 0.182 0.000 0.444 541 E N -1.629 118.531 120.200 -0.067 0.000 2.023 541 E HA -0.407 3.886 4.350 -0.094 0.000 0.196 541 E C 2.187 178.736 176.600 -0.086 0.000 1.003 541 E CA 2.872 59.232 56.400 -0.066 0.000 0.809 541 E CB -0.032 29.668 29.700 -0.001 0.000 0.755 541 E HN -0.339 8.012 8.360 -0.016 0.000 0.449 542 E N -2.736 117.406 120.200 -0.096 0.000 2.051 542 E HA -0.250 4.052 4.350 -0.079 0.000 0.192 542 E C 1.863 178.378 176.600 -0.141 0.000 0.991 542 E CA 2.520 58.855 56.400 -0.109 0.000 0.799 542 E CB 0.367 30.002 29.700 -0.109 0.000 0.748 542 E HN -0.355 7.956 8.360 -0.081 0.000 0.449 543 T N -4.978 109.446 114.554 -0.216 0.000 3.085 543 T HA -0.092 4.155 4.350 -0.171 0.000 0.263 543 T C 0.702 175.322 174.700 -0.133 0.000 1.127 543 T CA 1.165 63.139 62.100 -0.209 0.000 1.103 543 T CB 0.238 68.898 68.868 -0.346 0.000 0.921 543 T HN 0.031 8.107 8.240 -0.273 0.000 0.510 544 R N -5.168 115.258 120.500 -0.123 0.000 4.023 544 R HA -0.432 3.873 4.340 -0.121 -0.038 0.368 544 R C -0.822 175.415 176.300 -0.104 0.000 1.187 544 R CA 1.712 57.747 56.100 -0.108 0.000 1.089 544 R CB -2.943 27.306 30.300 -0.085 0.000 1.574 544 R HN -0.397 7.644 8.270 -0.134 0.149 0.564 545 K N -2.027 118.314 120.400 -0.098 0.000 2.219 545 K HA -0.174 4.110 4.320 -0.060 0.000 0.258 545 K C -0.212 176.345 176.600 -0.072 0.000 1.008 545 K CA -0.032 56.215 56.287 -0.065 0.000 0.928 545 K CB 0.951 33.433 32.500 -0.031 0.000 0.983 545 K HN -0.861 7.250 8.250 -0.118 0.068 0.484 546 L N -0.014 121.175 121.223 -0.055 0.000 2.452 546 L HA 0.153 4.615 4.340 -0.094 -0.179 0.267 546 L C -0.854 176.012 176.870 -0.006 0.000 1.188 546 L CA -0.458 54.348 54.840 -0.056 0.000 0.821 546 L CB 1.687 43.708 42.059 -0.064 0.000 1.102 546 L HN -0.230 7.974 8.230 -0.043 0.000 0.470 547 M N 4.231 123.841 119.600 0.018 0.000 2.090 547 M HA 0.751 5.465 4.480 0.119 -0.163 0.277 547 M C -2.733 173.680 176.300 0.189 0.000 0.935 547 M CA -3.369 51.997 55.300 0.110 0.000 0.966 547 M CB 3.332 35.999 32.600 0.111 0.000 1.635 547 M HN 0.509 8.787 8.290 -0.019 0.000 0.446 548 P HA 0.394 5.108 4.420 0.360 -0.078 0.282 548 P C -1.776 175.706 177.300 0.304 0.000 1.249 548 P CA -0.822 62.489 63.100 0.351 0.000 0.806 548 P CB 1.001 32.969 31.700 0.447 0.000 0.984 549 I N 1.838 122.548 120.570 0.234 0.000 2.512 549 I HA 0.260 4.492 4.170 0.103 0.000 0.287 549 I C -0.965 175.003 176.117 -0.249 0.000 1.069 549 I CA -0.748 60.595 61.300 0.072 0.000 1.056 549 I CB 4.213 42.256 38.000 0.070 0.000 1.229 549 I HN 0.506 8.756 8.210 0.240 0.103 0.429 550 C N 8.654 127.655 119.300 -0.499 0.000 2.610 550 C HA 0.060 3.678 4.460 -1.673 -0.161 0.382 550 C C 1.426 176.185 174.990 -0.385 0.000 1.287 550 C CA 0.112 58.614 59.018 -0.861 0.000 1.640 550 C CB -0.640 26.757 27.740 -0.572 0.000 2.335 550 C HN 0.851 8.964 8.230 -0.195 0.000 0.577 551 M N 8.667 128.064 119.600 -0.337 0.000 2.144 551 M HA -0.461 3.915 4.480 -0.173 0.000 0.260 551 M C 1.149 177.335 176.300 -0.190 0.000 1.067 551 M CA 4.203 59.375 55.300 -0.213 0.000 1.095 551 M CB -0.294 32.182 32.600 -0.207 0.000 1.365 551 M HN 0.291 8.312 8.290 -0.448 0.000 0.406 552 D N -1.977 118.303 120.400 -0.201 0.000 2.172 552 D HA -0.257 4.299 4.640 -0.139 0.000 0.196 552 D C 1.111 177.334 176.300 -0.127 0.000 0.999 552 D CA 2.145 56.050 54.000 -0.158 0.000 0.856 552 D CB 0.043 40.737 40.800 -0.176 0.000 0.934 552 D HN 0.005 8.204 8.370 -0.252 0.020 0.453 553 V N 1.251 121.089 119.914 -0.127 0.000 2.149 553 V HA -0.065 4.009 4.120 -0.076 0.000 0.245 553 V C 0.064 176.111 176.094 -0.077 0.000 1.349 553 V CA -0.343 61.906 62.300 -0.086 0.000 1.289 553 V CB -2.495 29.288 31.823 -0.067 0.000 1.401 553 V HN -0.509 7.443 8.190 -0.158 0.142 0.501 554 R N 4.911 125.363 120.500 -0.079 0.000 2.193 554 R HA -0.373 3.910 4.340 -0.095 0.000 0.229 554 R C 1.804 178.072 176.300 -0.053 0.000 1.110 554 R CA 3.750 59.804 56.100 -0.077 0.000 0.988 554 R CB -0.170 30.084 30.300 -0.076 0.000 0.871 554 R HN -0.124 8.035 8.270 -0.083 0.062 0.458 555 A N -1.292 121.506 122.820 -0.038 0.000 1.972 555 A HA -0.220 4.089 4.320 -0.017 0.000 0.219 555 A C 1.839 179.420 177.584 -0.005 0.000 1.169 555 A CA 2.578 54.604 52.037 -0.018 0.000 0.635 555 A CB -0.714 18.279 19.000 -0.011 0.000 0.810 555 A HN 0.278 8.371 8.150 -0.041 0.032 0.446 556 I N -1.278 119.289 120.570 -0.006 0.000 2.333 556 I HA -0.479 3.712 4.170 0.035 0.000 0.246 556 I C 1.690 177.808 176.117 0.001 0.000 1.106 556 I CA 3.327 64.636 61.300 0.015 0.000 1.411 556 I CB 0.058 38.071 38.000 0.022 0.000 1.082 556 I HN -0.166 7.891 8.210 -0.022 0.139 0.420 557 M N -0.507 119.068 119.600 -0.041 0.000 2.073 557 M HA -0.511 3.912 4.480 -0.094 0.000 0.258 557 M C 2.056 178.321 176.300 -0.059 0.000 1.070 557 M CA 3.800 59.048 55.300 -0.087 0.000 1.103 557 M CB -0.967 31.544 32.600 -0.147 0.000 1.321 557 M HN -0.259 7.942 8.290 -0.053 0.057 0.405 558 A N -2.132 120.663 122.820 -0.042 0.000 1.892 558 A HA -0.300 3.999 4.320 -0.035 0.000 0.218 558 A C 2.000 179.590 177.584 0.010 0.000 1.188 558 A CA 3.264 55.287 52.037 -0.023 0.000 0.631 558 A CB -0.863 18.125 19.000 -0.020 0.000 0.822 558 A HN 0.484 8.606 8.150 -0.046 0.000 0.447 559 T N 1.445 116.016 114.554 0.028 0.000 2.635 559 T HA -0.423 3.960 4.350 0.054 0.000 0.267 559 T C 2.002 176.767 174.700 0.108 0.000 1.040 559 T CA 5.436 67.573 62.100 0.062 0.000 1.156 559 T CB -0.253 68.655 68.868 0.068 0.000 0.863 559 T HN -0.768 7.483 8.240 0.018 0.000 0.430 560 I N 1.011 121.650 120.570 0.116 0.000 2.202 560 I HA -0.548 3.847 4.170 0.375 0.000 0.242 560 I C 1.500 177.751 176.117 0.224 0.000 1.091 560 I CA 4.063 65.488 61.300 0.209 0.000 1.368 560 I CB -0.273 37.750 38.000 0.038 0.000 1.058 560 I HN -0.040 8.210 8.210 0.067 0.000 0.410 561 Q N -0.546 119.300 119.800 0.078 0.000 2.181 561 Q HA -0.367 4.176 4.340 0.065 -0.164 0.205 561 Q C 2.885 178.923 176.000 0.064 0.000 0.980 561 Q CA 3.018 58.848 55.803 0.045 0.000 0.862 561 Q CB -0.193 28.519 28.738 -0.043 0.000 0.905 561 Q HN 0.385 8.557 8.270 0.017 0.108 0.429 562 R N -1.582 118.950 120.500 0.055 0.000 2.080 562 R HA -0.308 4.044 4.340 0.020 0.000 0.236 562 R C 2.313 178.631 176.300 0.030 0.000 1.137 562 R CA 3.245 59.366 56.100 0.035 0.000 0.943 562 R CB -0.206 30.110 30.300 0.027 0.000 0.846 562 R HN -0.038 8.247 8.270 0.054 0.017 0.431 563 K N -1.305 119.114 120.400 0.033 0.000 1.973 563 K HA -0.164 4.090 4.320 -0.110 0.000 0.210 563 K C 1.827 178.347 176.600 -0.133 0.000 1.045 563 K CA 2.079 58.298 56.287 -0.114 0.000 0.937 563 K CB 0.334 32.712 32.500 -0.202 0.000 0.721 563 K HN -0.592 7.711 8.250 0.089 0.000 0.438 564 Y N -1.881 118.547 120.300 0.213 0.000 2.724 564 Y HA 0.098 4.932 4.550 0.473 0.000 0.332 564 Y C -0.550 175.458 175.900 0.179 0.000 1.276 564 Y CA -0.828 57.485 58.100 0.356 0.000 1.597 564 Y CB -2.290 36.476 38.460 0.510 0.000 1.584 564 Y HN 0.297 8.691 8.280 0.358 0.101 0.478 565 K N 3.004 123.520 120.400 0.193 0.000 2.166 565 K HA 0.080 4.513 4.320 0.038 -0.090 0.201 565 K C 1.085 177.672 176.600 -0.022 0.000 1.052 565 K CA 1.351 57.676 56.287 0.063 0.000 0.969 565 K CB 0.381 32.906 32.500 0.042 0.000 0.761 565 K HN -0.589 7.768 8.250 0.178 0.000 0.459 566 G N -1.226 107.570 108.800 -0.006 0.000 2.498 566 G HA2 -0.145 3.783 3.960 -0.053 0.000 0.219 566 G HA3 -0.145 3.827 3.960 0.020 0.000 0.219 566 G C -0.465 174.187 174.900 -0.412 0.000 1.119 566 G CA 0.287 45.321 45.100 -0.111 0.000 0.766 566 G HN -0.494 7.893 8.290 0.162 0.000 0.552 567 I N -0.785 119.342 120.570 -0.739 0.000 2.471 567 I HA -0.087 3.758 4.170 -0.542 0.000 0.286 567 I C -1.411 174.554 176.117 -0.253 0.000 1.079 567 I CA -0.003 60.946 61.300 -0.586 0.000 1.398 567 I CB 0.418 38.046 38.000 -0.621 0.000 1.403 567 I HN -0.583 7.205 8.210 -0.615 0.053 0.530 568 K N 8.009 128.301 120.400 -0.180 0.000 2.297 568 K HA -0.039 4.191 4.320 -0.150 0.000 0.286 568 K C -0.592 175.907 176.600 -0.169 0.000 1.053 568 K CA -0.665 55.534 56.287 -0.146 0.000 0.940 568 K CB 0.417 32.856 32.500 -0.102 0.000 1.019 568 K HN 0.073 8.222 8.250 -0.168 0.000 0.475 569 I N 2.998 123.404 120.570 -0.272 0.000 2.752 569 I HA -0.167 3.664 4.170 -0.565 0.000 0.289 569 I C -0.192 175.771 176.117 -0.256 0.000 1.197 569 I CA 0.141 61.164 61.300 -0.462 0.000 1.432 569 I CB -0.449 37.151 38.000 -0.667 0.000 1.359 569 I HN 0.270 8.323 8.210 -0.261 0.000 0.571 570 Q N 7.440 127.157 119.800 -0.138 0.000 2.423 570 Q HA 0.181 4.480 4.340 -0.068 0.000 0.278 570 Q C -1.931 174.095 176.000 0.043 0.000 1.097 570 Q CA -2.079 53.709 55.803 -0.024 0.000 0.809 570 Q CB 3.560 32.326 28.738 0.047 0.000 1.391 570 Q HN -0.169 8.029 8.270 -0.119 0.000 0.428 571 E N 1.269 121.477 120.200 0.013 0.000 2.290 571 E HA -0.379 3.982 4.350 0.019 0.000 0.277 571 E C 0.541 177.160 176.600 0.031 0.000 1.035 571 E CA 0.357 56.764 56.400 0.012 0.000 0.873 571 E CB 0.233 29.925 29.700 -0.014 0.000 1.029 571 E HN 0.320 8.677 8.360 -0.006 0.000 0.419 572 G N 4.663 113.434 108.800 -0.048 0.000 2.466 572 G HA2 -0.306 3.515 3.960 -0.233 0.000 0.316 572 G HA3 -0.306 3.726 3.960 0.120 0.000 0.316 572 G C -1.748 173.254 174.900 0.170 0.000 1.270 572 G CA -0.837 44.260 45.100 -0.005 0.000 0.982 572 G HN 0.263 8.475 8.290 -0.130 0.000 0.506 573 I N 0.881 121.687 120.570 0.393 0.000 2.742 573 I HA -0.124 4.490 4.170 0.440 -0.180 0.287 573 I C 0.410 176.670 176.117 0.237 0.000 1.186 573 I CA 0.734 62.247 61.300 0.354 0.000 1.417 573 I CB -0.895 37.257 38.000 0.254 0.000 1.377 573 I HN 0.009 8.470 8.210 0.418 0.000 0.556 574 V N 10.459 130.510 119.914 0.228 0.000 2.320 574 V HA 0.113 4.376 4.120 0.239 0.000 0.268 574 V C -1.922 174.323 176.094 0.252 0.000 1.021 574 V CA -1.579 60.884 62.300 0.271 0.000 0.813 574 V CB 1.181 33.254 31.823 0.417 0.000 1.054 574 V HN 0.096 8.300 8.190 0.199 0.106 0.444 575 D N 7.521 128.028 120.400 0.177 0.000 2.383 575 D HA -0.079 4.578 4.640 0.028 0.000 0.245 575 D C -1.265 175.166 176.300 0.218 0.000 1.263 575 D CA 0.531 54.599 54.000 0.113 0.000 0.936 575 D CB -0.759 40.081 40.800 0.067 0.000 1.053 575 D HN 0.192 8.664 8.370 0.170 0.000 0.507 576 Y N 7.971 128.314 120.300 0.072 0.000 2.294 576 Y HA 0.112 4.727 4.550 0.108 0.000 0.329 576 Y C -0.331 175.636 175.900 0.111 0.000 1.135 576 Y CA -0.034 58.146 58.100 0.134 0.000 1.213 576 Y CB 1.079 39.677 38.460 0.229 0.000 1.141 576 Y HN -0.167 8.194 8.280 0.135 0.000 0.446 577 G N 8.764 117.406 108.800 -0.264 0.000 4.754 577 G HA2 -0.385 3.481 3.960 -0.157 0.000 0.222 577 G HA3 -0.385 3.608 3.960 0.054 0.000 0.222 577 G C -1.655 173.128 174.900 -0.195 0.000 1.377 577 G CA 0.889 45.900 45.100 -0.148 0.000 0.942 577 G HN 0.140 8.291 8.290 -0.232 0.000 0.671 578 V N 3.369 122.973 119.914 -0.516 0.000 2.630 578 V HA 0.123 3.951 4.120 -0.487 0.000 0.305 578 V C -1.295 174.237 176.094 -0.936 0.000 1.046 578 V CA -1.345 60.447 62.300 -0.847 0.000 0.934 578 V CB 2.420 33.495 31.823 -1.246 0.000 1.003 578 V HN -0.227 7.534 8.190 -0.599 0.070 0.451 579 R N 6.050 126.201 120.500 -0.582 0.000 3.268 579 R HA 0.051 4.264 4.340 -0.212 0.000 0.217 579 R C -1.044 175.087 176.300 -0.283 0.000 1.568 579 R CA -0.540 55.372 56.100 -0.313 0.000 1.322 579 R CB -1.085 29.107 30.300 -0.180 0.000 1.280 579 R HN 0.665 8.656 8.270 -0.465 0.000 0.667 580 F N 2.956 122.816 119.950 -0.150 0.000 2.403 580 F HA 0.369 4.930 4.527 -0.253 -0.186 0.320 580 F C -0.094 175.613 175.800 -0.153 0.000 1.176 580 F CA -0.498 57.319 58.000 -0.305 0.000 1.206 580 F CB 1.479 40.063 39.000 -0.693 0.000 1.235 580 F HN -0.082 8.081 8.300 -0.197 0.020 0.565 581 F N 1.433 121.289 119.950 -0.158 0.000 2.959 581 F HA 0.332 4.975 4.527 -0.047 -0.144 0.379 581 F C -2.172 173.609 175.800 -0.031 0.000 1.215 581 F CA -1.788 56.170 58.000 -0.071 0.000 1.190 581 F CB 1.929 40.941 39.000 0.019 0.000 1.574 581 F HN 0.150 8.458 8.300 0.015 0.000 0.575 582 F N 6.471 126.359 119.950 -0.102 0.000 2.484 582 F HA 0.488 5.148 4.527 -0.132 -0.212 0.360 582 F C -0.492 175.122 175.800 -0.311 0.000 1.101 582 F CA -0.561 57.329 58.000 -0.184 0.000 1.251 582 F CB 0.253 39.151 39.000 -0.170 0.000 1.132 582 F HN -0.246 7.878 8.300 -0.295 0.000 0.570 583 Y N -0.841 119.371 120.300 -0.147 0.000 2.615 583 Y HA 0.527 4.925 4.550 -0.252 0.000 0.341 583 Y C -2.174 173.681 175.900 -0.076 0.000 1.089 583 Y CA -1.896 56.084 58.100 -0.199 0.000 1.049 583 Y CB 2.369 40.690 38.460 -0.232 0.000 1.296 583 Y HN 0.761 8.915 8.280 -0.210 0.000 0.470 584 T N -1.240 113.378 114.554 0.106 0.000 2.767 584 T HA 0.309 4.604 4.350 -0.092 0.000 0.288 584 T C 1.013 175.763 174.700 0.083 0.000 0.963 584 T CA -1.523 60.585 62.100 0.014 0.000 1.019 584 T CB 0.809 69.688 68.868 0.018 0.000 0.923 584 T HN 0.068 8.416 8.240 0.180 0.000 0.468 585 S N 5.714 121.365 115.700 -0.080 0.000 2.474 585 S HA -0.277 4.100 4.470 -0.156 0.000 0.235 585 S C 1.000 175.477 174.600 -0.205 0.000 0.997 585 S CA 2.336 60.406 58.200 -0.217 0.000 0.949 585 S CB -0.138 62.865 63.200 -0.329 0.000 0.766 585 S HN 0.585 8.809 8.310 -0.143 0.000 0.517 586 K N -1.356 119.008 120.400 -0.060 0.000 2.288 586 K HA -0.089 4.214 4.320 -0.029 0.000 0.201 586 K C 0.944 177.588 176.600 0.074 0.000 1.048 586 K CA 0.539 56.822 56.287 -0.007 0.000 0.956 586 K CB -0.329 32.169 32.500 -0.004 0.000 0.746 586 K HN -0.249 7.923 8.250 -0.046 0.050 0.461 587 E N 0.879 121.154 120.200 0.125 0.000 2.413 587 E HA 0.070 4.484 4.350 0.107 0.000 0.263 587 E C -2.089 174.644 176.600 0.222 0.000 1.015 587 E CA -0.695 55.796 56.400 0.152 0.000 0.916 587 E CB 0.130 29.921 29.700 0.151 0.000 0.947 587 E HN -0.799 7.515 8.360 0.124 0.121 0.440 588 P HA -0.082 4.419 4.420 0.136 0.000 0.265 588 P C 0.488 177.788 177.300 -0.001 0.000 1.193 588 P CA 0.441 63.600 63.100 0.099 0.000 0.765 588 P CB 0.561 32.303 31.700 0.070 0.000 0.823 589 V N 5.151 124.925 119.914 -0.233 0.000 2.317 589 V HA -0.600 3.234 4.120 -0.476 0.000 0.251 589 V C 1.555 177.566 176.094 -0.138 0.000 1.065 589 V CA 5.006 67.071 62.300 -0.391 0.000 1.049 589 V CB -0.280 31.224 31.823 -0.531 0.000 0.651 589 V HN 0.651 8.685 8.190 -0.260 0.000 0.450 590 A N -1.500 121.292 122.820 -0.046 0.000 1.859 590 A HA -0.453 3.860 4.320 -0.011 0.000 0.217 590 A C 2.245 179.823 177.584 -0.011 0.000 1.198 590 A CA 3.716 55.747 52.037 -0.011 0.000 0.629 590 A CB -1.277 17.733 19.000 0.018 0.000 0.830 590 A HN 0.432 8.570 8.150 -0.021 -0.001 0.446 591 S N -1.165 114.538 115.700 0.006 0.000 2.356 591 S HA -0.268 4.214 4.470 0.019 0.000 0.223 591 S C 2.068 176.679 174.600 0.018 0.000 1.032 591 S CA 3.013 61.226 58.200 0.021 0.000 1.005 591 S CB -0.195 63.030 63.200 0.041 0.000 0.867 591 S HN -0.707 7.611 8.310 0.013 0.000 0.449 592 I N 1.338 121.907 120.570 -0.002 0.000 2.286 592 I HA -0.384 3.827 4.170 0.068 0.000 0.248 592 I C 1.649 177.742 176.117 -0.040 0.000 1.115 592 I CA 2.229 63.518 61.300 -0.019 0.000 1.392 592 I CB -0.534 37.389 38.000 -0.128 0.000 1.065 592 I HN -0.165 8.041 8.210 -0.008 0.000 0.418 593 I N -0.084 120.442 120.570 -0.073 0.000 2.127 593 I HA -0.571 3.549 4.170 -0.082 0.000 0.241 593 I C 1.934 178.020 176.117 -0.051 0.000 1.075 593 I CA 4.773 66.033 61.300 -0.067 0.000 1.334 593 I CB -0.229 37.737 38.000 -0.056 0.000 1.040 593 I HN 0.348 8.508 8.210 -0.083 0.000 0.405 594 T N 2.479 117.016 114.554 -0.030 0.000 2.721 594 T HA -0.457 3.875 4.350 -0.030 0.000 0.268 594 T C 1.716 176.397 174.700 -0.033 0.000 1.038 594 T CA 5.240 67.326 62.100 -0.024 0.000 1.145 594 T CB -0.759 68.106 68.868 -0.005 0.000 0.858 594 T HN -0.073 8.153 8.240 -0.024 0.000 0.459 595 K N 0.855 121.248 120.400 -0.013 0.000 2.283 595 K HA -0.171 4.140 4.320 -0.016 0.000 0.202 595 K C 2.385 178.856 176.600 -0.215 0.000 1.048 595 K CA 2.846 59.118 56.287 -0.025 0.000 0.948 595 K CB -0.219 32.381 32.500 0.165 0.000 0.742 595 K HN -0.498 7.660 8.250 0.016 0.101 0.458 596 L N -1.064 120.015 121.223 -0.240 0.000 2.162 596 L HA -0.278 3.777 4.340 -0.474 0.000 0.205 596 L C 1.549 178.313 176.870 -0.177 0.000 1.086 596 L CA 2.755 57.413 54.840 -0.304 0.000 0.778 596 L CB -0.173 41.748 42.059 -0.230 0.000 0.928 596 L HN -0.062 7.938 8.230 -0.137 0.148 0.446 597 N N -0.593 118.039 118.700 -0.112 0.000 2.166 597 N HA -0.299 4.399 4.740 -0.071 0.000 0.186 597 N C 1.785 177.252 175.510 -0.071 0.000 1.019 597 N CA 2.577 55.582 53.050 -0.075 0.000 0.856 597 N CB -0.320 38.137 38.487 -0.050 0.000 0.993 597 N HN -0.015 8.236 8.380 -0.101 0.069 0.426 598 S N -0.140 115.516 115.700 -0.073 0.000 2.370 598 S HA -0.236 4.209 4.470 -0.042 0.000 0.226 598 S C 1.190 175.749 174.600 -0.069 0.000 1.033 598 S CA 2.752 60.917 58.200 -0.058 0.000 1.011 598 S CB 0.094 63.265 63.200 -0.048 0.000 0.852 598 S HN -0.097 8.166 8.310 -0.078 0.000 0.457 599 L N 0.247 121.406 121.223 -0.107 0.000 2.156 599 L HA -0.135 4.154 4.340 -0.085 0.000 0.208 599 L C 0.646 177.464 176.870 -0.087 0.000 1.095 599 L CA 0.906 55.680 54.840 -0.110 0.000 0.770 599 L CB 0.482 42.434 42.059 -0.180 0.000 0.914 599 L HN -0.560 7.586 8.230 -0.140 0.000 0.439 600 N N -4.848 113.801 118.700 -0.085 0.000 2.778 600 N HA -0.359 4.345 4.740 -0.061 0.000 0.249 600 N C -0.745 174.729 175.510 -0.060 0.000 1.069 600 N CA 1.524 54.536 53.050 -0.063 0.000 0.831 600 N CB -0.772 37.688 38.487 -0.045 0.000 1.142 600 N HN -0.232 7.985 8.380 -0.102 0.101 0.573 601 E N -1.016 119.136 120.200 -0.080 0.000 2.366 601 E HA 0.193 4.511 4.350 -0.053 0.000 0.266 601 E C -2.334 174.234 176.600 -0.054 0.000 1.051 601 E CA -1.559 54.800 56.400 -0.069 0.000 0.884 601 E CB 0.303 29.950 29.700 -0.089 0.000 1.006 601 E HN -0.437 7.800 8.360 -0.106 0.059 0.417 602 P HA 0.093 4.684 4.420 -0.009 -0.177 0.275 602 P C -1.691 175.607 177.300 -0.004 0.000 1.227 602 P CA -0.170 62.924 63.100 -0.010 0.000 0.781 602 P CB 0.993 32.697 31.700 0.006 0.000 0.906 603 L N -1.123 120.110 121.223 0.017 0.000 2.257 603 L HA 1.038 5.612 4.340 0.028 -0.217 0.257 603 L C -0.661 176.259 176.870 0.084 0.000 1.033 603 L CA -1.958 52.903 54.840 0.035 0.000 0.835 603 L CB 3.871 45.943 42.059 0.022 0.000 1.398 603 L HN -0.323 7.918 8.230 0.019 0.000 0.429 604 V N -1.133 118.849 119.914 0.113 0.000 2.711 604 V HA 0.621 4.983 4.120 0.086 -0.190 0.304 604 V C -2.088 174.083 176.094 0.128 0.000 1.097 604 V CA -1.186 61.201 62.300 0.145 0.000 0.906 604 V CB 3.231 35.240 31.823 0.310 0.000 1.015 604 V HN -0.165 8.087 8.190 0.103 0.000 0.427 605 T N 6.594 121.195 114.554 0.078 0.000 2.658 605 T HA 0.434 4.863 4.350 0.131 0.000 0.306 605 T C -2.068 172.647 174.700 0.026 0.000 1.544 605 T CA -2.077 60.080 62.100 0.096 0.000 0.991 605 T CB 1.942 70.895 68.868 0.140 0.000 1.774 605 T HN 0.425 8.675 8.240 0.017 0.000 0.479 606 M N -1.789 117.841 119.600 0.050 0.000 2.371 606 M HA 0.587 5.102 4.480 -0.110 -0.101 0.301 606 M C -2.319 173.997 176.300 0.026 0.000 1.173 606 M CA -1.824 53.474 55.300 -0.005 0.000 1.020 606 M CB 0.116 32.749 32.600 0.054 0.000 1.490 606 M HN 0.186 8.540 8.290 0.107 0.000 0.485 607 P HA 0.021 4.458 4.420 0.027 0.000 0.268 607 P C -0.114 177.288 177.300 0.170 0.000 1.205 607 P CA -0.465 62.657 63.100 0.037 0.000 0.771 607 P CB 0.604 32.290 31.700 -0.024 0.000 0.858 608 I N 0.276 120.926 120.570 0.134 0.000 2.406 608 I HA -0.093 4.234 4.170 0.262 0.000 0.249 608 I C 1.187 177.355 176.117 0.085 0.000 1.122 608 I CA 1.699 63.075 61.300 0.127 0.000 1.431 608 I CB 0.205 38.191 38.000 -0.023 0.000 1.087 608 I HN 0.412 8.682 8.210 0.100 0.000 0.424 609 G N -3.136 105.629 108.800 -0.058 0.000 3.628 609 G HA2 0.078 3.712 3.960 -0.544 0.000 0.328 609 G HA3 0.078 3.676 3.960 -0.604 0.000 0.328 609 G C -2.355 172.637 174.900 0.152 0.000 1.200 609 G CA -0.734 44.154 45.100 -0.352 0.000 1.364 609 G HN -0.444 7.872 8.290 0.044 0.000 0.503 610 Y N 5.221 125.578 120.300 0.095 0.000 3.310 610 Y HA 0.345 5.081 4.550 0.310 0.000 0.309 610 Y C -0.283 175.719 175.900 0.170 0.000 1.629 610 Y CA -1.558 56.660 58.100 0.197 0.000 0.862 610 Y CB 2.440 40.994 38.460 0.157 0.000 1.296 610 Y HN -0.516 7.928 8.280 0.274 0.000 0.737 611 V N 0.868 120.546 119.914 -0.394 0.000 2.311 611 V HA -0.462 3.498 4.120 -0.268 0.000 0.256 611 V C 2.195 178.232 176.094 -0.094 0.000 1.077 611 V CA 4.213 66.329 62.300 -0.308 0.000 1.067 611 V CB -0.184 31.382 31.823 -0.428 0.000 0.659 611 V HN 0.505 7.871 8.190 -1.374 0.000 0.451 612 T N -5.296 109.253 114.554 -0.008 0.000 3.077 612 T HA -0.304 3.996 4.350 -0.083 0.000 0.269 612 T C 0.020 174.628 174.700 -0.155 0.000 1.146 612 T CA 2.329 64.421 62.100 -0.014 0.000 1.091 612 T CB -0.626 68.319 68.868 0.127 0.000 0.892 612 T HN 0.315 8.576 8.240 0.059 0.015 0.533 613 H N -2.957 116.032 119.070 -0.135 0.000 3.230 613 H HA 0.185 4.639 4.556 -0.170 0.000 0.259 613 H C 0.096 175.389 175.328 -0.058 0.000 1.195 613 H CA -0.324 55.571 56.048 -0.256 0.000 1.112 613 H CB 1.966 31.245 29.762 -0.806 0.000 1.638 613 H HN -0.129 7.959 8.280 0.041 0.216 0.624 614 G N 0.184 109.032 108.800 0.081 0.000 2.179 614 G HA2 -0.356 3.637 3.960 0.054 0.000 0.257 614 G HA3 -0.356 3.693 3.960 0.148 0.000 0.257 614 G C -0.184 174.922 174.900 0.343 0.000 1.010 614 G CA 0.807 45.996 45.100 0.149 0.000 0.736 614 G HN -0.129 8.023 8.290 0.002 0.140 0.513 615 F N 0.390 120.406 119.950 0.110 0.000 2.378 615 F HA 0.078 4.677 4.527 0.120 0.000 0.325 615 F C -0.965 174.957 175.800 0.204 0.000 1.097 615 F CA -1.960 56.136 58.000 0.160 0.000 1.079 615 F CB 1.718 40.851 39.000 0.221 0.000 1.240 615 F HN -0.058 8.309 8.300 0.352 0.143 0.519 616 N N -0.456 118.445 118.700 0.335 0.000 2.483 616 N HA -0.055 4.929 4.740 0.406 0.000 0.269 616 N C 0.670 176.427 175.510 0.411 0.000 1.209 616 N CA -0.935 52.311 53.050 0.325 0.000 0.969 616 N CB 1.247 39.807 38.487 0.122 0.000 1.173 616 N HN -0.142 8.345 8.380 0.179 0.000 0.475 617 L N 0.968 122.425 121.223 0.390 0.000 2.131 617 L HA -0.280 4.029 4.340 -0.052 0.000 0.210 617 L C 1.707 178.687 176.870 0.185 0.000 1.092 617 L CA 3.249 58.200 54.840 0.186 0.000 0.759 617 L CB 0.076 42.238 42.059 0.171 0.000 0.903 617 L HN 0.511 9.004 8.230 0.437 0.000 0.435 618 E N -0.702 119.479 120.200 -0.031 0.000 2.016 618 E HA -0.447 3.417 4.350 -0.810 0.000 0.190 618 E C 1.504 177.958 176.600 -0.245 0.000 0.985 618 E CA 3.765 59.879 56.400 -0.476 0.000 0.802 618 E CB -0.667 28.614 29.700 -0.698 0.000 0.762 618 E HN 0.468 8.814 8.360 0.010 0.019 0.448 619 E N -1.362 118.746 120.200 -0.153 0.000 2.097 619 E HA -0.310 3.924 4.350 -0.193 0.000 0.196 619 E C 2.119 178.750 176.600 0.051 0.000 1.000 619 E CA 2.901 59.206 56.400 -0.159 0.000 0.804 619 E CB -0.543 28.935 29.700 -0.369 0.000 0.740 619 E HN 0.180 8.458 8.360 -0.137 0.000 0.454 620 A N -0.274 122.697 122.820 0.253 0.000 1.865 620 A HA -0.246 4.525 4.320 0.566 -0.111 0.217 620 A C 2.138 179.874 177.584 0.253 0.000 1.191 620 A CA 3.225 55.497 52.037 0.391 0.000 0.623 620 A CB -0.670 18.560 19.000 0.384 0.000 0.826 620 A HN 0.541 8.729 8.150 0.246 0.109 0.444 621 A N -1.578 121.333 122.820 0.151 0.000 1.865 621 A HA -0.343 3.975 4.320 -0.003 0.000 0.217 621 A C 2.059 179.614 177.584 -0.050 0.000 1.191 621 A CA 2.634 54.620 52.037 -0.085 0.000 0.623 621 A CB -0.662 18.094 19.000 -0.407 0.000 0.826 621 A HN -0.335 7.899 8.150 0.141 0.000 0.444 622 R N -2.201 118.265 120.500 -0.055 0.000 2.097 622 R HA -0.410 3.892 4.340 -0.063 0.000 0.236 622 R C 2.313 178.611 176.300 -0.003 0.000 1.135 622 R CA 3.547 59.615 56.100 -0.053 0.000 0.934 622 R CB -0.220 30.025 30.300 -0.091 0.000 0.846 622 R HN -0.083 8.139 8.270 -0.079 0.000 0.431 623 C N -1.892 117.440 119.300 0.053 0.000 2.425 623 C HA -0.239 4.257 4.460 0.060 0.000 0.277 623 C C 2.457 177.487 174.990 0.066 0.000 1.280 623 C CA 3.166 62.241 59.018 0.095 0.000 1.744 623 C CB -0.545 27.349 27.740 0.256 0.000 1.989 623 C HN 0.427 8.588 8.230 0.068 0.110 0.491 624 M N -0.473 119.174 119.600 0.078 0.000 2.506 624 M HA -0.088 4.415 4.480 0.038 0.000 0.260 624 M C 1.203 177.524 176.300 0.034 0.000 1.104 624 M CA 2.233 57.571 55.300 0.064 0.000 1.112 624 M CB -0.624 32.048 32.600 0.120 0.000 1.401 624 M HN 0.071 8.328 8.290 0.106 0.096 0.473 625 R N -0.739 119.768 120.500 0.011 0.000 2.159 625 R HA -0.285 4.050 4.340 -0.008 0.000 0.237 625 R C 0.904 177.200 176.300 -0.007 0.000 1.131 625 R CA 2.702 58.797 56.100 -0.008 0.000 0.982 625 R CB -0.715 29.569 30.300 -0.026 0.000 0.868 625 R HN -0.253 7.895 8.270 0.007 0.127 0.453 626 S N -2.817 112.881 115.700 -0.003 0.000 2.537 626 S HA -0.176 4.288 4.470 -0.009 0.000 0.240 626 S C 0.430 175.023 174.600 -0.012 0.000 0.981 626 S CA 1.356 59.552 58.200 -0.007 0.000 0.948 626 S CB 0.171 63.370 63.200 -0.002 0.000 0.759 626 S HN -0.637 7.659 8.310 0.004 0.016 0.531 627 L N 1.368 122.584 121.223 -0.011 0.000 2.426 627 L HA -0.218 4.299 4.340 -0.028 -0.194 0.271 627 L C -0.381 176.477 176.870 -0.019 0.000 1.169 627 L CA 1.069 55.897 54.840 -0.019 0.000 0.836 627 L CB 0.679 42.730 42.059 -0.013 0.000 1.112 627 L HN -0.501 7.537 8.230 -0.003 0.189 0.465 628 K N 3.346 123.731 120.400 -0.026 0.000 2.413 628 K HA 0.163 4.471 4.320 -0.020 0.000 0.204 628 K C -0.451 176.132 176.600 -0.027 0.000 1.041 628 K CA -1.557 54.716 56.287 -0.024 0.000 1.082 628 K CB 0.908 33.394 32.500 -0.024 0.000 0.871 628 K HN 0.617 9.272 8.250 -0.033 -0.425 0.535 629 A N 1.192 123.993 122.820 -0.033 0.000 2.312 629 A HA 0.435 4.736 4.320 -0.031 0.000 0.328 629 A C -2.603 174.969 177.584 -0.021 0.000 1.158 629 A CA -2.983 49.034 52.037 -0.033 0.000 0.821 629 A CB 0.853 19.822 19.000 -0.053 0.000 1.170 629 A HN -0.326 7.746 8.150 -0.033 0.059 0.490 630 P HA 0.069 4.486 4.420 -0.005 0.000 0.287 630 P C -2.244 175.060 177.300 0.007 0.000 1.307 630 P CA -0.107 62.992 63.100 -0.002 0.000 0.777 630 P CB 0.541 32.244 31.700 0.006 0.000 0.883 631 A N 4.383 127.206 122.820 0.007 0.000 2.498 631 A HA 0.381 4.946 4.320 0.028 -0.229 0.298 631 A C -1.490 176.093 177.584 -0.002 0.000 1.075 631 A CA -1.615 50.430 52.037 0.013 0.000 0.714 631 A CB 3.243 22.247 19.000 0.008 0.000 1.299 631 A HN 0.111 8.262 8.150 0.002 0.000 0.407 632 V N 2.177 122.088 119.914 -0.006 0.000 2.530 632 V HA 0.053 4.240 4.120 -0.128 -0.144 0.282 632 V C -0.474 175.544 176.094 -0.126 0.000 1.048 632 V CA -0.186 62.053 62.300 -0.103 0.000 0.997 632 V CB 0.099 31.836 31.823 -0.143 0.000 0.987 632 V HN 0.234 8.325 8.190 0.033 0.119 0.477 633 V N 6.281 126.078 119.914 -0.194 0.000 2.975 633 V HA 0.442 4.607 4.120 -0.164 -0.144 0.318 633 V C -0.609 175.268 176.094 -0.362 0.000 1.077 633 V CA -1.736 60.419 62.300 -0.240 0.000 1.000 633 V CB 2.445 34.105 31.823 -0.272 0.000 1.066 633 V HN -0.500 7.551 8.190 -0.231 0.000 0.452 634 S N -0.169 115.324 115.700 -0.345 0.000 2.745 634 S HA 0.958 5.418 4.470 -0.393 -0.225 0.306 634 S C -0.723 173.674 174.600 -0.339 0.000 1.137 634 S CA -2.408 55.599 58.200 -0.321 0.000 0.900 634 S CB 1.808 64.907 63.200 -0.169 0.000 1.176 634 S HN -0.435 7.691 8.310 -0.307 0.000 0.520 635 V N -4.420 115.359 119.914 -0.225 0.000 3.112 635 V HA 0.344 4.363 4.120 -0.169 0.000 0.310 635 V C -0.034 176.043 176.094 -0.029 0.000 1.364 635 V CA -1.906 60.299 62.300 -0.158 0.000 1.058 635 V CB 2.609 34.321 31.823 -0.185 0.000 1.079 635 V HN -0.248 7.838 8.190 -0.174 0.000 0.463 636 S N 0.198 115.919 115.700 0.034 0.000 2.558 636 S HA 0.026 4.535 4.470 0.066 0.000 0.217 636 S C -0.369 174.258 174.600 0.046 0.000 0.975 636 S CA 1.685 59.923 58.200 0.064 0.000 0.912 636 S CB 0.363 63.625 63.200 0.103 0.000 0.776 636 S HN 0.571 8.909 8.310 0.048 0.000 0.526 637 S N -1.142 114.572 115.700 0.024 0.000 2.565 637 S HA 0.339 4.829 4.470 0.032 0.000 0.269 637 S C -2.059 172.542 174.600 0.003 0.000 1.153 637 S CA -2.363 55.851 58.200 0.023 0.000 0.835 637 S CB 0.876 64.094 63.200 0.031 0.000 1.122 637 S HN -0.836 7.442 8.310 0.006 0.036 0.462 638 P HA -0.088 4.321 4.420 -0.019 0.000 0.218 638 P C 0.634 177.928 177.300 -0.012 0.000 1.149 638 P CA 1.850 64.948 63.100 -0.003 0.000 0.817 638 P CB 0.108 31.816 31.700 0.013 0.000 0.785 639 D N -2.221 118.178 120.400 -0.002 0.000 2.264 639 D HA -0.230 4.404 4.640 -0.010 0.000 0.208 639 D C 0.770 177.062 176.300 -0.013 0.000 0.966 639 D CA 2.979 56.976 54.000 -0.005 0.000 0.864 639 D CB -0.558 40.246 40.800 0.006 0.000 0.933 639 D HN 0.335 8.710 8.370 0.007 0.000 0.499 640 A N -1.647 121.166 122.820 -0.010 0.000 2.119 640 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 640 A C 1.380 178.942 177.584 -0.037 0.000 1.152 640 A CA 2.070 54.099 52.037 -0.013 0.000 0.708 640 A CB -0.265 18.736 19.000 0.002 0.000 0.805 640 A HN -0.587 7.404 8.150 -0.007 0.155 0.460 641 V N -0.103 119.780 119.914 -0.053 0.000 2.237 641 V HA -0.502 3.568 4.120 -0.084 0.000 0.245 641 V C 1.801 177.867 176.094 -0.047 0.000 1.046 641 V CA 4.604 66.865 62.300 -0.065 0.000 1.007 641 V CB -0.704 31.071 31.823 -0.081 0.000 0.638 641 V HN -0.291 7.701 8.190 -0.046 0.171 0.445 642 T N 1.369 115.885 114.554 -0.064 0.000 2.759 642 T HA -0.411 3.889 4.350 -0.083 0.000 0.269 642 T C 2.271 176.875 174.700 -0.160 0.000 1.042 642 T CA 4.809 66.856 62.100 -0.088 0.000 1.140 642 T CB -0.377 68.451 68.868 -0.067 0.000 0.864 642 T HN -0.211 7.996 8.240 -0.054 0.000 0.455 643 T N 4.743 119.194 114.554 -0.172 0.000 2.643 643 T HA -0.448 3.680 4.350 -0.369 0.000 0.264 643 T C 1.412 175.718 174.700 -0.657 0.000 1.045 643 T CA 4.935 66.835 62.100 -0.333 0.000 1.155 643 T CB 0.036 68.811 68.868 -0.155 0.000 0.863 643 T HN -0.656 7.422 8.240 -0.105 0.099 0.420 644 Y N 1.726 121.749 120.300 -0.462 0.000 2.181 644 Y HA -0.482 3.846 4.550 -0.370 0.000 0.288 644 Y C 1.521 177.234 175.900 -0.312 0.000 1.146 644 Y CA 3.510 61.394 58.100 -0.360 0.000 1.164 644 Y CB 0.165 38.522 38.460 -0.173 0.000 0.982 644 Y HN -0.120 8.136 8.280 -0.039 0.000 0.515 645 N N -0.400 118.226 118.700 -0.122 0.000 2.120 645 N HA -0.365 4.312 4.740 -0.105 0.000 0.188 645 N C 2.451 177.819 175.510 -0.236 0.000 1.024 645 N CA 3.250 56.216 53.050 -0.140 0.000 0.852 645 N CB -0.423 38.020 38.487 -0.074 0.000 1.003 645 N HN 0.205 8.576 8.380 -0.015 0.000 0.424 646 G N -0.725 107.887 108.800 -0.313 0.000 2.556 646 G HA2 -0.330 3.522 3.960 -0.180 0.000 0.220 646 G HA3 -0.330 3.449 3.960 -0.399 -0.059 0.220 646 G C 1.453 176.221 174.900 -0.219 0.000 1.156 646 G CA 2.466 47.385 45.100 -0.302 0.000 0.766 646 G HN 0.290 8.393 8.290 -0.311 0.000 0.583 647 Y N 0.552 120.735 120.300 -0.195 0.000 2.314 647 Y HA -0.127 4.328 4.550 -0.158 0.000 0.293 647 Y C 1.670 177.417 175.900 -0.254 0.000 1.129 647 Y CA 0.070 58.033 58.100 -0.229 0.000 1.201 647 Y CB -0.724 37.561 38.460 -0.291 0.000 0.999 647 Y HN -0.748 6.943 8.280 -0.802 0.108 0.541 648 L N -3.820 117.280 121.223 -0.205 0.000 2.201 648 L HA -0.214 4.033 4.340 -0.154 0.000 0.212 648 L C 1.680 178.493 176.870 -0.095 0.000 1.105 648 L CA 1.949 56.687 54.840 -0.170 0.000 0.775 648 L CB -0.628 41.316 42.059 -0.192 0.000 0.913 648 L HN -0.494 7.452 8.230 -0.339 0.081 0.440 649 T N -2.730 111.773 114.554 -0.084 0.000 2.732 649 T HA -0.186 4.132 4.350 -0.052 0.000 0.261 649 T C 0.211 174.889 174.700 -0.036 0.000 1.040 649 T CA 2.416 64.483 62.100 -0.055 0.000 1.145 649 T CB 1.296 70.132 68.868 -0.053 0.000 0.866 649 T HN -0.283 7.875 8.240 -0.106 0.019 0.427 650 S N 2.745 118.434 115.700 -0.018 0.000 3.310 650 S HA -0.435 4.053 4.470 0.031 0.000 0.381 650 S C -0.308 174.287 174.600 -0.008 0.000 0.908 650 S CA 1.261 59.462 58.200 0.001 0.000 1.333 650 S CB -1.760 61.435 63.200 -0.009 0.000 0.931 650 S HN -0.401 7.844 8.310 -0.018 0.054 0.570 651 S N 0.000 115.696 115.700 -0.007 0.000 2.498 651 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 651 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 651 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 651 S HN 0.000 8.308 8.310 -0.003 0.000 0.517