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 1k2n_1_A DATA FIRST_RESID 573 DATA SEQUENCE GNGRFLTLKP LPDSIIQESL EIQQGVNPFF IGRSEDCNCK IEDNRLSRVH DATA SEQUENCE CFIFKKRHAV GKSMYESPAQ GLDDIWYCHT GTNVSYLNNN RMIQGTKFLL DATA SEQUENCE QDGDEIKIIW DKNNKFVIGF KVEINDTTGL FNEGLGMLQE QRVVLKQTAE DATA SEQUENCE EKDLVKKL 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 573 G HA2 0.000 nan 3.960 nan 0.000 0.244 573 G HA3 0.000 3.999 3.960 0.065 0.000 0.244 573 G C 0.000 174.928 174.900 0.046 0.000 0.946 573 G CA 0.000 45.135 45.100 0.058 0.000 0.502 574 N N 1.348 120.075 118.700 0.046 0.000 2.415 574 N HA 0.030 4.788 4.740 0.029 0.000 0.176 574 N C 0.251 175.785 175.510 0.039 0.000 1.042 574 N CA 0.050 53.120 53.050 0.034 0.000 0.902 574 N CB 0.740 39.241 38.487 0.023 0.000 0.986 574 N HN 0.380 8.954 8.380 0.053 -0.162 0.447 575 G N -2.224 106.608 108.800 0.053 0.000 3.967 575 G HA2 -0.230 3.787 3.960 0.063 0.000 0.210 575 G HA3 -0.230 3.760 3.960 0.049 0.000 0.210 575 G C -2.335 172.609 174.900 0.074 0.000 1.127 575 G CA -0.172 44.964 45.100 0.059 0.000 0.887 575 G HN -0.327 8.035 8.290 0.064 -0.034 0.367 576 R N 0.369 120.907 120.500 0.063 0.000 2.589 576 R HA 0.274 4.661 4.340 0.078 0.000 0.293 576 R C -2.135 174.225 176.300 0.101 0.000 0.963 576 R CA -0.804 55.334 56.100 0.062 0.000 0.905 576 R CB 1.725 32.031 30.300 0.010 0.000 1.144 576 R HN -0.542 7.756 8.270 0.047 0.000 0.459 577 F N 4.967 124.887 119.950 -0.051 0.000 2.463 577 F HA 0.185 4.807 4.527 -0.043 -0.120 0.271 577 F C -2.223 173.532 175.800 -0.076 0.000 0.888 577 F CA -0.043 57.926 58.000 -0.052 0.000 1.149 577 F CB 3.407 42.383 39.000 -0.039 0.000 1.071 577 F HN -0.057 8.346 8.300 0.172 0.000 0.802 578 L N -2.187 119.061 121.223 0.041 0.000 2.334 578 L HA 0.447 4.559 4.340 -0.381 0.000 0.276 578 L C -2.084 174.703 176.870 -0.137 0.000 1.014 578 L CA -1.540 53.224 54.840 -0.128 0.000 0.815 578 L CB 3.275 45.413 42.059 0.132 0.000 1.268 578 L HN -0.671 7.740 8.230 0.303 0.000 0.428 579 T N 7.849 122.311 114.554 -0.154 0.000 2.833 579 T HA 0.303 4.683 4.350 -0.145 -0.117 0.297 579 T C -1.426 173.213 174.700 -0.102 0.000 1.015 579 T CA -0.055 61.965 62.100 -0.133 0.000 0.963 579 T CB 0.991 69.785 68.868 -0.123 0.000 0.955 579 T HN 0.335 8.349 8.240 -0.177 0.120 0.449 580 L N 8.431 129.597 121.223 -0.094 0.000 2.264 580 L HA 0.319 4.748 4.340 0.002 -0.088 0.287 580 L C -1.568 175.235 176.870 -0.112 0.000 1.039 580 L CA -1.000 53.822 54.840 -0.029 0.000 0.829 580 L CB 1.174 43.279 42.059 0.076 0.000 1.211 580 L HN 1.167 9.219 8.230 -0.130 0.100 0.427 581 K N 5.512 125.862 120.400 -0.084 0.000 2.414 581 K HA 0.467 4.779 4.320 -0.227 -0.128 0.251 581 K C -2.065 174.456 176.600 -0.131 0.000 1.037 581 K CA -3.291 52.907 56.287 -0.147 0.000 0.980 581 K CB 0.259 32.704 32.500 -0.092 0.000 1.280 581 K HN 0.612 8.769 8.250 -0.026 0.078 0.451 582 P HA -0.159 4.687 4.420 0.394 -0.190 0.250 582 P C -0.573 176.728 177.300 0.002 0.000 1.161 582 P CA 0.201 63.223 63.100 -0.130 0.000 0.863 582 P CB -0.958 30.489 31.700 -0.422 0.000 0.827 583 L N 1.480 122.749 121.223 0.076 0.000 2.464 583 L HA 0.425 4.763 4.340 -0.003 0.000 0.264 583 L C 0.221 177.103 176.870 0.020 0.000 1.199 583 L CA -1.923 52.933 54.840 0.027 0.000 0.818 583 L CB -1.276 40.798 42.059 0.024 0.000 1.102 583 L HN -0.634 7.689 8.230 0.154 0.000 0.473 584 P HA -0.210 4.203 4.420 -0.012 0.000 0.218 584 P C -0.014 177.279 177.300 -0.012 0.000 1.146 584 P CA 2.118 65.212 63.100 -0.010 0.000 0.813 584 P CB -0.233 31.457 31.700 -0.016 0.000 0.778 585 D N -3.576 116.818 120.400 -0.011 0.000 2.218 585 D HA -0.113 4.509 4.640 -0.029 0.000 0.204 585 D C -0.307 175.980 176.300 -0.022 0.000 0.976 585 D CA 1.155 55.141 54.000 -0.023 0.000 0.853 585 D CB -0.123 40.659 40.800 -0.030 0.000 0.939 585 D HN -0.126 8.199 8.370 -0.005 0.042 0.481 586 S N -2.961 112.742 115.700 0.006 0.000 2.617 586 S HA 0.137 4.810 4.470 -0.018 -0.214 0.283 586 S C 1.381 175.969 174.600 -0.021 0.000 1.189 586 S CA -1.739 56.468 58.200 0.011 0.000 1.036 586 S CB 2.209 65.472 63.200 0.106 0.000 1.014 586 S HN -0.401 7.761 8.310 0.023 0.162 0.522 587 I N -2.441 118.075 120.570 -0.090 0.000 2.800 587 I HA -0.222 3.881 4.170 -0.111 0.000 0.266 587 I C -1.089 175.004 176.117 -0.040 0.000 1.249 587 I CA 1.844 63.069 61.300 -0.124 0.000 1.458 587 I CB -0.121 37.698 38.000 -0.302 0.000 1.093 587 I HN -0.184 7.945 8.210 -0.135 0.000 0.466 588 I N -0.324 120.261 120.570 0.024 0.000 2.339 588 I HA 0.105 4.287 4.170 0.020 0.000 0.290 588 I C -1.016 175.108 176.117 0.011 0.000 0.994 588 I CA -0.751 60.574 61.300 0.042 0.000 1.191 588 I CB 0.827 38.898 38.000 0.119 0.000 1.343 588 I HN -0.595 7.561 8.210 0.053 0.086 0.458 589 Q N 6.385 126.175 119.800 -0.016 0.000 2.715 589 Q HA 0.241 4.716 4.340 -0.027 -0.151 0.399 589 Q C -1.028 174.941 176.000 -0.051 0.000 1.017 589 Q CA -0.606 55.179 55.803 -0.030 0.000 1.077 589 Q CB 0.374 29.099 28.738 -0.022 0.000 1.350 589 Q HN 0.399 8.661 8.270 -0.013 0.000 0.421 590 E N 0.211 120.357 120.200 -0.091 0.000 2.355 590 E HA 0.184 4.487 4.350 -0.078 0.000 0.261 590 E C -2.309 174.193 176.600 -0.163 0.000 0.943 590 E CA -2.525 53.807 56.400 -0.113 0.000 0.806 590 E CB 3.063 32.694 29.700 -0.116 0.000 1.286 590 E HN -0.736 7.500 8.360 -0.108 0.059 0.424 591 S N -0.503 115.113 115.700 -0.140 0.000 2.561 591 S HA 0.206 4.564 4.470 -0.188 0.000 0.303 591 S C -1.139 173.378 174.600 -0.139 0.000 1.110 591 S CA -0.792 57.321 58.200 -0.146 0.000 1.034 591 S CB 1.467 64.609 63.200 -0.096 0.000 1.010 591 S HN 0.091 8.337 8.310 -0.106 0.000 0.482 592 L N 3.573 124.694 121.223 -0.171 0.000 2.334 592 L HA 0.377 4.678 4.340 -0.065 0.000 0.276 592 L C -1.331 175.461 176.870 -0.129 0.000 1.014 592 L CA -0.869 53.900 54.840 -0.118 0.000 0.815 592 L CB 1.924 43.915 42.059 -0.114 0.000 1.268 592 L HN 1.097 9.075 8.230 -0.210 0.126 0.428 593 E N 0.783 120.907 120.200 -0.126 0.000 2.185 593 E HA 0.310 4.666 4.350 -0.183 -0.116 0.261 593 E C -0.948 175.428 176.600 -0.373 0.000 0.879 593 E CA -1.313 54.982 56.400 -0.176 0.000 0.756 593 E CB 1.374 31.027 29.700 -0.080 0.000 1.152 593 E HN 0.213 8.539 8.360 -0.057 0.000 0.416 594 I N 6.255 126.489 120.570 -0.561 0.000 2.347 594 I HA -0.139 2.667 4.170 -2.273 0.000 0.294 594 I C -1.165 174.817 176.117 -0.225 0.000 1.090 594 I CA -0.416 60.306 61.300 -0.964 0.000 1.314 594 I CB 0.313 37.888 38.000 -0.708 0.000 1.423 594 I HN 0.920 8.802 8.210 -0.372 0.105 0.503 595 Q N 8.819 128.637 119.800 0.031 0.000 2.262 595 Q HA -0.059 4.464 4.340 0.108 -0.118 0.272 595 Q C 1.195 177.294 176.000 0.165 0.000 1.076 595 Q CA 0.424 56.322 55.803 0.158 0.000 0.905 595 Q CB 0.898 29.773 28.738 0.227 0.000 1.182 595 Q HN 0.422 8.804 8.270 0.186 0.000 0.390 596 Q N 8.259 128.140 119.800 0.136 0.000 2.268 596 Q HA -0.314 4.013 4.340 -0.021 0.000 0.210 596 Q C 1.208 177.236 176.000 0.046 0.000 0.988 596 Q CA 2.885 58.722 55.803 0.056 0.000 0.883 596 Q CB -1.012 27.768 28.738 0.070 0.000 0.911 596 Q HN 0.702 9.066 8.270 0.157 0.000 0.430 597 G N -0.187 108.666 108.800 0.089 0.000 2.471 597 G HA2 -0.169 3.825 3.960 0.057 0.000 0.219 597 G HA3 -0.169 3.842 3.960 0.085 0.000 0.219 597 G C -0.422 174.540 174.900 0.104 0.000 1.125 597 G CA 0.486 45.635 45.100 0.082 0.000 0.775 597 G HN -0.015 8.300 8.290 0.107 0.039 0.548 598 V N 2.142 122.155 119.914 0.165 0.000 2.350 598 V HA -0.075 4.117 4.120 0.120 0.000 0.276 598 V C -1.689 174.514 176.094 0.181 0.000 1.028 598 V CA 0.146 62.552 62.300 0.177 0.000 0.860 598 V CB 0.496 32.457 31.823 0.231 0.000 0.990 598 V HN -0.035 8.111 8.190 0.205 0.167 0.453 599 N N 6.775 125.549 118.700 0.124 0.000 2.430 599 N HA 0.262 5.102 4.740 0.166 0.000 0.290 599 N C -1.965 173.610 175.510 0.110 0.000 1.063 599 N CA -3.024 50.115 53.050 0.149 0.000 0.883 599 N CB 2.571 41.159 38.487 0.168 0.000 1.465 599 N HN 0.013 8.456 8.380 0.105 0.000 0.493 600 P HA 0.163 4.750 4.420 0.231 -0.028 0.285 600 P C -1.920 175.149 177.300 -0.384 0.000 1.269 600 P CA -1.001 62.075 63.100 -0.040 0.000 0.844 600 P CB 1.255 32.941 31.700 -0.023 0.000 1.094 601 F N 1.684 121.521 119.950 -0.189 0.000 2.404 601 F HA 0.057 4.766 4.527 -0.102 -0.244 0.358 601 F C -1.472 174.287 175.800 -0.069 0.000 1.120 601 F CA -1.180 56.760 58.000 -0.101 0.000 1.144 601 F CB 1.646 40.694 39.000 0.080 0.000 1.133 601 F HN 0.531 8.900 8.300 0.264 0.090 0.495 602 F N 6.506 126.533 119.950 0.129 0.000 2.394 602 F HA 0.024 4.820 4.527 0.448 0.000 0.340 602 F C -1.232 174.725 175.800 0.260 0.000 1.105 602 F CA -0.296 57.838 58.000 0.223 0.000 1.124 602 F CB 0.754 39.765 39.000 0.019 0.000 1.145 602 F HN 0.590 9.132 8.300 -0.220 -0.374 0.505 603 I N -0.656 120.230 120.570 0.527 0.000 2.646 603 I HA 0.445 5.027 4.170 0.420 -0.160 0.299 603 I C -0.548 175.792 176.117 0.372 0.000 1.036 603 I CA -1.326 60.247 61.300 0.455 0.000 1.074 603 I CB 3.632 41.943 38.000 0.518 0.000 1.258 603 I HN 0.439 8.997 8.210 0.579 0.000 0.430 604 G N 1.678 110.665 108.800 0.311 0.000 2.343 604 G HA2 0.101 4.215 3.960 0.257 0.000 0.289 604 G HA3 0.101 4.434 3.960 0.218 -0.242 0.289 604 G C -0.548 174.457 174.900 0.176 0.000 1.295 604 G CA 0.666 45.910 45.100 0.240 0.000 0.869 604 G HN -0.597 7.883 8.290 0.315 0.000 0.522 605 R N -0.162 120.412 120.500 0.124 0.000 2.062 605 R HA -0.235 4.277 4.340 0.104 -0.109 0.231 605 R C 0.464 176.808 176.300 0.073 0.000 1.136 605 R CA 2.001 58.156 56.100 0.091 0.000 0.948 605 R CB 0.574 30.910 30.300 0.059 0.000 0.845 605 R HN -0.146 8.193 8.270 0.115 0.000 0.430 606 S N 0.705 116.439 115.700 0.056 0.000 2.525 606 S HA -0.089 4.396 4.470 0.025 0.000 0.285 606 S C 1.265 175.886 174.600 0.035 0.000 1.283 606 S CA 0.639 58.857 58.200 0.030 0.000 1.072 606 S CB 0.695 63.897 63.200 0.005 0.000 0.867 606 S HN -0.597 7.748 8.310 0.058 0.000 0.492 607 E N 6.389 126.604 120.200 0.026 0.000 2.273 607 E HA -0.349 4.029 4.350 0.045 0.000 0.198 607 E C -0.010 176.593 176.600 0.006 0.000 1.002 607 E CA 2.908 59.324 56.400 0.026 0.000 0.828 607 E CB -0.102 29.609 29.700 0.018 0.000 0.747 607 E HN 0.625 8.997 8.360 0.021 0.000 0.491 608 D N -3.121 117.266 120.400 -0.021 0.000 2.190 608 D HA -0.193 4.409 4.640 -0.064 0.000 0.200 608 D C 0.148 176.408 176.300 -0.067 0.000 0.992 608 D CA 1.449 55.409 54.000 -0.067 0.000 0.854 608 D CB -0.367 40.366 40.800 -0.112 0.000 0.936 608 D HN -0.043 8.258 8.370 -0.018 0.058 0.462 609 C N -0.450 118.849 119.300 -0.002 0.000 2.632 609 C HA -0.110 4.420 4.460 0.117 0.000 0.415 609 C C -0.011 175.013 174.990 0.056 0.000 1.332 609 C CA 1.372 60.446 59.018 0.093 0.000 1.874 609 C CB 0.839 28.688 27.740 0.182 0.000 2.596 609 C HN -0.201 7.901 8.230 0.014 0.137 0.590 610 N N 3.011 121.682 118.700 -0.048 0.000 2.182 610 N HA -0.286 4.266 4.740 -0.314 0.000 0.192 610 N C -0.362 175.092 175.510 -0.093 0.000 1.007 610 N CA 2.882 55.654 53.050 -0.463 0.000 0.873 610 N CB -0.027 37.410 38.487 -1.751 0.000 0.998 610 N HN 0.326 8.774 8.380 0.114 0.000 0.436 611 C N -0.063 119.369 119.300 0.220 0.000 2.376 611 C HA 0.096 4.799 4.460 0.404 0.000 0.335 611 C C -1.665 173.474 174.990 0.249 0.000 1.229 611 C CA -1.977 57.275 59.018 0.390 0.000 1.867 611 C CB 1.807 29.870 27.740 0.538 0.000 2.319 611 C HN 0.283 8.486 8.230 0.202 0.149 0.515 612 K N 7.963 128.479 120.400 0.193 0.000 2.404 612 K HA 0.345 4.881 4.320 0.152 -0.125 0.257 612 K C -1.446 175.247 176.600 0.155 0.000 1.026 612 K CA -1.146 55.230 56.287 0.149 0.000 0.951 612 K CB 0.789 33.350 32.500 0.102 0.000 1.203 612 K HN 0.208 8.567 8.250 0.182 0.000 0.446 613 I N 5.687 126.376 120.570 0.199 0.000 2.503 613 I HA 0.126 4.408 4.170 0.187 0.000 0.282 613 I C -1.788 174.438 176.117 0.182 0.000 1.059 613 I CA -1.436 60.002 61.300 0.229 0.000 1.081 613 I CB 2.209 40.456 38.000 0.412 0.000 1.210 613 I HN 0.987 9.207 8.210 0.201 0.111 0.450 614 E N 6.857 127.142 120.200 0.143 0.000 2.055 614 E HA 0.079 4.487 4.350 0.096 0.000 0.274 614 E C -1.606 175.068 176.600 0.122 0.000 0.949 614 E CA -0.632 55.834 56.400 0.109 0.000 0.775 614 E CB 1.085 30.835 29.700 0.084 0.000 1.097 614 E HN 0.139 8.581 8.360 0.136 0.000 0.404 615 D N 4.957 125.414 120.400 0.095 0.000 2.469 615 D HA 0.148 4.896 4.640 0.180 0.000 0.251 615 D C 0.299 176.580 176.300 -0.033 0.000 1.173 615 D CA -2.010 52.052 54.000 0.102 0.000 0.882 615 D CB 1.569 42.471 40.800 0.169 0.000 1.129 615 D HN -0.025 8.382 8.370 0.062 0.000 0.549 616 N N 5.470 124.148 118.700 -0.035 0.000 2.242 616 N HA -0.436 4.279 4.740 -0.042 0.000 0.191 616 N C 1.249 176.670 175.510 -0.148 0.000 1.005 616 N CA 3.072 56.076 53.050 -0.077 0.000 0.877 616 N CB -0.111 38.337 38.487 -0.065 0.000 0.983 616 N HN 0.521 8.916 8.380 0.025 0.000 0.439 617 R N -2.204 118.134 120.500 -0.271 0.000 2.075 617 R HA -0.185 4.015 4.340 -0.233 0.000 0.232 617 R C 0.136 176.308 176.300 -0.213 0.000 1.126 617 R CA 1.564 57.489 56.100 -0.292 0.000 0.963 617 R CB 0.387 30.395 30.300 -0.488 0.000 0.858 617 R HN -0.447 7.868 8.270 -0.339 -0.248 0.435 618 L N -6.010 115.032 121.223 -0.302 0.000 2.421 618 L HA 0.282 4.422 4.340 -0.334 0.000 0.263 618 L C -0.450 176.363 176.870 -0.095 0.000 1.122 618 L CA -1.133 53.441 54.840 -0.444 0.000 0.804 618 L CB 0.358 41.701 42.059 -1.194 0.000 1.150 618 L HN -0.341 7.743 8.230 -0.281 -0.023 0.457 619 S N 0.211 115.973 115.700 0.104 0.000 2.634 619 S HA 0.053 4.548 4.470 0.041 0.000 0.261 619 S C 1.589 176.238 174.600 0.081 0.000 1.271 619 S CA -0.324 57.928 58.200 0.086 0.000 0.985 619 S CB 1.058 64.318 63.200 0.100 0.000 0.968 619 S HN -0.404 8.123 8.310 0.361 0.000 0.568 620 R N -0.793 119.739 120.500 0.053 0.000 2.112 620 R HA -0.312 4.056 4.340 0.048 0.000 0.242 620 R C -0.386 175.966 176.300 0.087 0.000 1.137 620 R CA 3.758 59.888 56.100 0.050 0.000 0.944 620 R CB -0.088 30.222 30.300 0.016 0.000 0.857 620 R HN 0.368 8.661 8.270 0.037 0.000 0.435 621 V N -3.600 116.369 119.914 0.092 0.000 2.205 621 V HA 0.179 4.551 4.120 0.188 -0.139 0.263 621 V C -0.441 175.757 176.094 0.172 0.000 1.138 621 V CA -2.243 60.146 62.300 0.148 0.000 1.059 621 V CB -1.748 30.135 31.823 0.100 0.000 1.232 621 V HN -0.569 7.660 8.190 0.065 0.000 0.469 622 H N 4.497 123.603 119.070 0.060 0.000 2.357 622 H HA -0.274 4.222 4.556 -0.101 0.000 0.296 622 H C -0.382 174.860 175.328 -0.144 0.000 1.108 622 H CA 3.685 59.712 56.048 -0.036 0.000 1.273 622 H CB 0.600 30.388 29.762 0.043 0.000 1.367 622 H HN -0.254 8.195 8.280 0.282 0.000 0.498 623 C N -9.287 110.088 119.300 0.125 0.000 3.303 623 C HA 0.385 4.879 4.460 -0.085 -0.085 0.340 623 C C -2.271 172.947 174.990 0.379 0.000 1.274 623 C CA -2.523 56.545 59.018 0.082 0.000 1.234 623 C CB 3.387 31.205 27.740 0.131 0.000 1.532 623 C HN -0.637 7.764 8.230 0.296 0.006 0.483 624 F N -3.539 116.527 119.950 0.193 0.000 2.601 624 F HA 0.756 5.543 4.527 0.322 -0.067 0.309 624 F C -2.534 173.412 175.800 0.244 0.000 1.089 624 F CA -2.266 55.874 58.000 0.235 0.000 0.940 624 F CB 3.056 42.146 39.000 0.150 0.000 1.273 624 F HN 1.037 8.984 8.300 -0.383 0.123 0.450 625 I N 0.266 121.085 120.570 0.414 0.000 2.392 625 I HA 0.440 4.904 4.170 0.305 -0.112 0.295 625 I C -2.073 174.299 176.117 0.426 0.000 0.985 625 I CA -0.718 60.802 61.300 0.368 0.000 1.221 625 I CB 2.138 40.346 38.000 0.346 0.000 1.366 625 I HN 0.993 9.405 8.210 0.490 0.092 0.467 626 F N 8.320 128.419 119.950 0.247 0.000 2.529 626 F HA 0.587 5.343 4.527 0.186 -0.117 0.320 626 F C -2.779 173.174 175.800 0.255 0.000 1.118 626 F CA -2.877 55.269 58.000 0.244 0.000 0.915 626 F CB 4.134 43.309 39.000 0.293 0.000 1.161 626 F HN 1.123 9.561 8.300 0.429 0.119 0.445 627 K N 8.364 128.413 120.400 -0.585 0.000 2.156 627 K HA 0.244 4.434 4.320 -0.459 -0.145 0.271 627 K C -1.124 174.883 176.600 -0.987 0.000 0.995 627 K CA -1.136 54.773 56.287 -0.630 0.000 0.890 627 K CB 1.986 34.236 32.500 -0.417 0.000 1.073 627 K HN 0.583 9.042 8.250 -0.235 -0.350 0.454 628 K N 3.933 124.032 120.400 -0.501 0.000 2.482 628 K HA 0.277 4.454 4.320 -0.240 0.000 0.257 628 K C -2.363 174.216 176.600 -0.035 0.000 0.969 628 K CA -1.955 54.205 56.287 -0.212 0.000 0.842 628 K CB 3.888 36.423 32.500 0.059 0.000 1.359 628 K HN 0.934 8.878 8.250 -0.320 0.114 0.441 629 R N 3.947 124.457 120.500 0.017 0.000 2.288 629 R HA 0.185 4.649 4.340 -0.023 -0.138 0.330 629 R C -0.905 175.424 176.300 0.048 0.000 1.069 629 R CA 0.046 56.156 56.100 0.015 0.000 0.941 629 R CB -1.324 28.992 30.300 0.026 0.000 0.998 629 R HN 0.386 8.684 8.270 0.046 0.000 0.452 630 H N 7.759 126.751 119.070 -0.131 0.000 2.848 630 H HA -0.055 4.475 4.556 -0.043 0.000 0.317 630 H C -1.774 173.501 175.328 -0.090 0.000 1.046 630 H CA 0.198 56.146 56.048 -0.168 0.000 1.470 630 H CB 1.439 30.872 29.762 -0.549 0.000 1.483 630 H HN 0.502 8.669 8.280 -0.015 0.104 0.548 631 A N 6.389 129.139 122.820 -0.117 0.000 2.381 631 A HA 0.251 4.650 4.320 0.132 0.000 0.299 631 A C -1.250 176.293 177.584 -0.067 0.000 1.049 631 A CA -0.849 51.191 52.037 0.005 0.000 0.715 631 A CB 2.266 21.271 19.000 0.008 0.000 1.222 631 A HN 0.205 8.168 8.150 -0.312 0.000 0.428 632 V N 0.930 120.876 119.914 0.053 0.000 3.489 632 V HA 0.185 4.308 4.120 0.006 0.000 0.297 632 V C 0.552 176.665 176.094 0.031 0.000 1.071 632 V CA -0.664 61.667 62.300 0.052 0.000 1.074 632 V CB 0.474 32.371 31.823 0.125 0.000 1.188 632 V HN -0.072 8.194 8.190 0.127 0.000 0.458 633 G N -0.024 108.797 108.800 0.036 0.000 2.424 633 G HA2 -0.074 3.897 3.960 0.018 0.000 0.214 633 G HA3 -0.074 3.904 3.960 0.031 0.000 0.214 633 G C -0.120 174.802 174.900 0.037 0.000 1.202 633 G CA 0.991 46.108 45.100 0.030 0.000 0.793 633 G HN 0.147 8.465 8.290 0.047 0.000 0.534 634 K N -2.071 118.358 120.400 0.049 0.000 2.536 634 K HA 0.204 4.550 4.320 0.044 0.000 0.269 634 K C -1.790 174.849 176.600 0.065 0.000 0.965 634 K CA -0.272 56.046 56.287 0.051 0.000 0.860 634 K CB 1.503 34.032 32.500 0.050 0.000 1.423 634 K HN -0.541 7.743 8.250 0.056 0.000 0.438 635 S N 1.467 117.205 115.700 0.062 0.000 2.593 635 S HA 0.152 4.675 4.470 0.089 0.000 0.178 635 S C -1.114 173.523 174.600 0.061 0.000 1.114 635 S CA -0.191 58.052 58.200 0.072 0.000 1.199 635 S CB 0.891 64.132 63.200 0.068 0.000 1.564 635 S HN 0.211 8.552 8.310 0.051 0.000 0.407 636 M N 2.063 121.702 119.600 0.066 0.000 2.723 636 M HA 0.181 4.650 4.480 -0.019 0.000 0.270 636 M C -1.109 175.191 176.300 0.000 0.000 1.282 636 M CA 0.484 55.791 55.300 0.011 0.000 0.995 636 M CB 0.341 32.940 32.600 -0.003 0.000 1.430 636 M HN 0.166 8.508 8.290 0.086 0.000 0.477 637 Y N -2.899 117.413 120.300 0.021 0.000 3.078 637 Y HA 0.046 4.606 4.550 0.016 0.000 0.146 637 Y C -0.765 175.147 175.900 0.020 0.000 0.993 637 Y CA 0.043 58.154 58.100 0.019 0.000 1.845 637 Y CB 0.626 39.097 38.460 0.018 0.000 1.319 637 Y HN -0.424 7.842 8.280 0.144 0.101 0.262 638 E N 2.484 122.823 120.200 0.231 0.000 2.354 638 E HA 0.146 4.567 4.350 0.118 0.000 0.269 638 E C -0.940 175.721 176.600 0.102 0.000 1.036 638 E CA 0.109 56.585 56.400 0.128 0.000 0.876 638 E CB 0.647 30.398 29.700 0.085 0.000 1.009 638 E HN -0.060 8.443 8.360 0.238 0.000 0.416 639 S N 3.952 119.700 115.700 0.079 0.000 2.434 639 S HA 0.264 4.775 4.470 0.067 0.000 0.318 639 S C -1.400 173.236 174.600 0.060 0.000 1.062 639 S CA -1.834 56.405 58.200 0.065 0.000 1.116 639 S CB 0.488 63.719 63.200 0.052 0.000 0.977 639 S HN 0.151 8.505 8.310 0.073 0.000 0.480 640 P HA 0.109 4.573 4.420 0.074 0.000 0.329 640 P C -1.452 175.889 177.300 0.068 0.000 1.319 640 P CA -0.478 62.669 63.100 0.079 0.000 0.742 640 P CB 0.637 32.403 31.700 0.110 0.000 1.564 641 A N -2.302 120.568 122.820 0.083 0.000 2.411 641 A HA 0.006 4.353 4.320 0.045 0.000 0.251 641 A C -0.993 176.645 177.584 0.090 0.000 1.317 641 A CA -0.339 51.743 52.037 0.075 0.000 0.904 641 A CB -0.399 18.660 19.000 0.099 0.000 0.993 641 A HN 0.162 8.375 8.150 0.106 0.000 0.504 642 Q N -5.391 114.460 119.800 0.085 0.000 0.317 642 Q HA -0.331 4.055 4.340 0.077 0.000 0.301 642 Q C -0.581 175.478 176.000 0.097 0.000 1.090 642 Q CA 0.588 56.440 55.803 0.081 0.000 0.217 642 Q CB 0.452 29.228 28.738 0.063 0.000 5.644 642 Q HN -0.185 8.033 8.270 0.084 0.102 0.298 643 G N -0.137 108.713 108.800 0.084 0.000 2.977 643 G HA2 0.094 4.350 3.960 0.133 0.000 0.306 643 G HA3 0.094 4.098 3.960 0.074 0.000 0.306 643 G C -1.555 173.380 174.900 0.058 0.000 0.885 643 G CA -0.257 44.895 45.100 0.087 0.000 1.649 643 G HN 0.246 8.577 8.290 0.069 0.000 0.514 644 L N 2.822 124.070 121.223 0.041 0.000 2.935 644 L HA 0.320 4.681 4.340 0.035 0.000 0.214 644 L C -0.624 176.226 176.870 -0.033 0.000 1.574 644 L CA -1.888 52.968 54.840 0.027 0.000 1.628 644 L CB 1.621 43.740 42.059 0.100 0.000 2.455 644 L HN -0.727 7.519 8.230 0.028 0.000 0.578 645 D N -2.691 117.681 120.400 -0.047 0.000 2.252 645 D HA 0.367 5.079 4.640 -0.111 -0.139 0.245 645 D C -1.283 174.893 176.300 -0.208 0.000 1.009 645 D CA -0.684 53.245 54.000 -0.118 0.000 0.870 645 D CB 2.737 43.460 40.800 -0.130 0.000 1.251 645 D HN 0.028 8.415 8.370 0.027 0.000 0.460 646 D N -0.376 119.848 120.400 -0.293 0.000 2.863 646 D HA 0.459 4.950 4.640 -0.248 0.000 0.245 646 D C -1.350 174.612 176.300 -0.563 0.000 1.211 646 D CA -0.744 52.990 54.000 -0.443 0.000 0.888 646 D CB 4.586 44.995 40.800 -0.652 0.000 1.483 646 D HN 1.037 9.142 8.370 -0.231 0.126 0.533 647 I N -1.909 118.413 120.570 -0.412 0.000 2.352 647 I HA 0.122 4.099 4.170 -0.322 0.000 0.290 647 I C -1.451 174.436 176.117 -0.382 0.000 1.036 647 I CA -0.330 60.785 61.300 -0.308 0.000 1.336 647 I CB -0.200 37.801 38.000 0.003 0.000 1.407 647 I HN 0.294 8.376 8.210 -0.214 0.000 0.497 648 W N 6.008 127.290 121.300 -0.030 0.000 2.570 648 W HA 0.389 5.237 4.660 0.094 -0.132 0.337 648 W C -1.179 175.437 176.519 0.161 0.000 1.067 648 W CA -1.867 55.523 57.345 0.075 0.000 1.229 648 W CB 2.874 32.388 29.460 0.090 0.000 1.355 648 W HN 1.113 9.179 8.180 0.016 0.124 0.555 649 Y N 2.677 123.155 120.300 0.297 0.000 2.342 649 Y HA 0.278 4.897 4.550 0.116 0.000 0.338 649 Y C -1.797 174.141 175.900 0.063 0.000 0.965 649 Y CA -1.502 56.690 58.100 0.154 0.000 1.159 649 Y CB 1.408 39.954 38.460 0.143 0.000 1.157 649 Y HN 1.234 9.720 8.280 0.569 0.136 0.486 650 C N 9.683 128.605 119.300 -0.630 0.000 2.341 650 C HA 0.752 5.057 4.460 -0.627 -0.221 0.338 650 C C -1.068 173.285 174.990 -1.062 0.000 1.257 650 C CA -1.995 56.441 59.018 -0.971 0.000 1.883 650 C CB 1.836 28.557 27.740 -1.698 0.000 2.334 650 C HN 1.279 9.145 8.230 -0.415 0.115 0.524 651 H N 4.978 123.573 119.070 -0.791 0.000 2.489 651 H HA 0.291 4.547 4.556 -0.500 0.000 0.343 651 H C -0.978 174.193 175.328 -0.261 0.000 1.086 651 H CA -0.416 55.314 56.048 -0.529 0.000 1.198 651 H CB 2.936 32.419 29.762 -0.464 0.000 1.490 651 H HN 0.730 8.732 8.280 -0.463 0.000 0.504 652 T N 3.725 117.924 114.554 -0.591 0.000 3.111 652 T HA 0.333 4.596 4.350 -0.145 0.000 0.284 652 T C 0.215 174.679 174.700 -0.393 0.000 0.983 652 T CA -1.433 60.499 62.100 -0.280 0.000 0.900 652 T CB 1.217 70.092 68.868 0.012 0.000 1.132 652 T HN 0.231 7.886 8.240 -0.802 0.104 0.531 653 G N 1.227 109.428 108.800 -0.998 0.000 2.476 653 G HA2 0.114 4.001 3.960 -0.121 0.000 0.269 653 G HA3 0.114 3.465 3.960 -1.034 -0.011 0.269 653 G C 0.057 174.923 174.900 -0.058 0.000 1.195 653 G CA -0.825 43.962 45.100 -0.522 0.000 0.843 653 G HN -0.328 6.678 8.290 -2.140 0.000 0.545 654 T N 3.137 117.750 114.554 0.099 0.000 2.851 654 T HA -0.204 4.195 4.350 0.081 0.000 0.262 654 T C 1.228 176.016 174.700 0.147 0.000 1.043 654 T CA 2.388 64.552 62.100 0.107 0.000 1.140 654 T CB -0.023 68.889 68.868 0.073 0.000 0.872 654 T HN 0.397 8.720 8.240 0.139 0.000 0.446 655 N N -1.359 117.474 118.700 0.222 0.000 2.430 655 N HA -0.148 4.653 4.740 0.102 0.000 0.186 655 N C -0.965 174.610 175.510 0.108 0.000 1.032 655 N CA 1.524 54.680 53.050 0.176 0.000 0.893 655 N CB 0.289 38.895 38.487 0.198 0.000 0.957 655 N HN 0.232 8.790 8.380 0.297 0.000 0.442 656 V N -6.147 113.841 119.914 0.124 0.000 3.471 656 V HA -0.433 3.563 4.120 -0.385 -0.107 0.497 656 V C -1.418 174.280 176.094 -0.660 0.000 0.682 656 V CA 0.408 62.531 62.300 -0.295 0.000 2.046 656 V CB -0.868 30.815 31.823 -0.232 0.000 2.481 656 V HN -0.603 7.714 8.190 0.309 0.057 0.506 657 S N 1.484 116.473 115.700 -1.186 0.000 2.578 657 S HA 0.621 4.858 4.470 -0.512 -0.074 0.301 657 S C -1.677 172.572 174.600 -0.586 0.000 1.091 657 S CA -1.713 56.088 58.200 -0.666 0.000 1.032 657 S CB 3.340 66.484 63.200 -0.093 0.000 1.064 657 S HN 0.186 7.391 8.310 -1.841 0.000 0.508 658 Y N -1.249 119.102 120.300 0.084 0.000 2.326 658 Y HA 0.356 5.084 4.550 0.083 -0.128 0.331 658 Y C -0.902 175.068 175.900 0.116 0.000 0.962 658 Y CA -2.120 56.042 58.100 0.103 0.000 1.167 658 Y CB 2.220 40.762 38.460 0.136 0.000 1.148 658 Y HN 1.122 9.197 8.280 -0.119 0.134 0.463 659 L N 5.383 126.804 121.223 0.330 0.000 2.302 659 L HA 0.338 4.767 4.340 0.149 0.000 0.285 659 L C -0.317 176.715 176.870 0.270 0.000 1.090 659 L CA -1.784 53.231 54.840 0.292 0.000 0.866 659 L CB -0.274 42.105 42.059 0.533 0.000 1.244 659 L HN 0.273 8.720 8.230 0.361 0.000 0.435 660 N N 8.741 127.531 118.700 0.149 0.000 3.826 660 N HA -0.539 4.234 4.740 0.055 0.000 0.217 660 N C -0.546 175.032 175.510 0.113 0.000 0.197 660 N CA 3.713 56.827 53.050 0.106 0.000 2.951 660 N CB -1.270 37.279 38.487 0.104 0.000 1.282 660 N HN 0.276 8.719 8.380 0.106 0.000 0.338 661 N N 0.106 118.901 118.700 0.158 0.000 2.082 661 N HA 0.157 4.939 4.740 0.071 0.000 0.228 661 N C -1.449 174.126 175.510 0.108 0.000 1.341 661 N CA 0.099 53.213 53.050 0.107 0.000 0.873 661 N CB 2.502 41.038 38.487 0.083 0.000 1.137 661 N HN 0.197 8.692 8.380 0.230 0.023 0.505 662 N N 0.641 119.441 118.700 0.167 0.000 2.430 662 N HA 0.129 4.862 4.740 -0.013 0.000 0.292 662 N C -1.663 173.908 175.510 0.101 0.000 1.051 662 N CA -0.110 52.961 53.050 0.035 0.000 0.917 662 N CB 1.833 40.167 38.487 -0.256 0.000 1.164 662 N HN 0.089 8.528 8.380 0.276 0.107 0.484 663 R N 3.064 123.601 120.500 0.062 0.000 2.490 663 R HA -0.113 4.487 4.340 0.434 0.000 0.280 663 R C -0.788 175.551 176.300 0.064 0.000 1.077 663 R CA 1.033 57.239 56.100 0.176 0.000 1.065 663 R CB 0.718 31.086 30.300 0.114 0.000 1.003 663 R HN 0.431 8.697 8.270 -0.006 0.000 0.470 664 M N 4.960 124.574 119.600 0.022 0.000 1.987 664 M HA 0.348 4.769 4.480 -0.099 0.000 0.298 664 M C -1.520 174.573 176.300 -0.345 0.000 0.892 664 M CA -2.139 53.060 55.300 -0.168 0.000 0.885 664 M CB 0.001 32.495 32.600 -0.176 0.000 1.469 664 M HN 0.139 8.492 8.290 0.105 0.000 0.389 665 I N -1.381 119.112 120.570 -0.128 0.000 2.834 665 I HA 0.267 4.393 4.170 -0.074 0.000 0.305 665 I C -0.246 175.925 176.117 0.090 0.000 1.008 665 I CA -1.646 59.630 61.300 -0.040 0.000 1.273 665 I CB 1.750 39.748 38.000 -0.003 0.000 1.432 665 I HN 0.214 8.377 8.210 -0.078 0.000 0.557 666 Q N 4.449 124.339 119.800 0.150 0.000 2.362 666 Q HA -0.556 3.990 4.340 0.141 -0.121 0.305 666 Q C 0.724 176.746 176.000 0.037 0.000 1.120 666 Q CA 2.072 57.939 55.803 0.106 0.000 1.011 666 Q CB -0.483 28.282 28.738 0.044 0.000 1.048 666 Q HN 0.414 8.752 8.270 0.114 0.000 0.386 667 G N 5.952 114.759 108.800 0.013 0.000 2.173 667 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.174 667 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.174 667 G C -1.284 173.592 174.900 -0.039 0.000 1.025 667 G CA -0.153 44.940 45.100 -0.011 0.000 0.706 667 G HN 1.208 9.380 8.290 0.006 0.122 0.499 668 T N -2.864 111.653 114.554 -0.061 0.000 2.950 668 T HA 0.526 4.914 4.350 -0.069 -0.080 0.288 668 T C -1.943 172.683 174.700 -0.123 0.000 1.035 668 T CA -2.237 59.814 62.100 -0.081 0.000 1.028 668 T CB 2.942 71.765 68.868 -0.076 0.000 1.109 668 T HN -0.552 7.658 8.240 -0.050 0.000 0.514 669 K N 1.356 121.723 120.400 -0.055 0.000 2.513 669 K HA 0.806 5.363 4.320 -0.037 -0.259 0.251 669 K C -2.791 173.990 176.600 0.301 0.000 0.939 669 K CA -1.127 55.181 56.287 0.034 0.000 0.793 669 K CB 4.090 36.566 32.500 -0.041 0.000 1.241 669 K HN 1.012 9.121 8.250 -0.043 0.115 0.431 670 F N 4.632 124.755 119.950 0.289 0.000 2.578 670 F HA 0.324 5.108 4.527 0.429 0.000 0.311 670 F C -2.175 173.921 175.800 0.493 0.000 1.094 670 F CA -3.362 54.882 58.000 0.408 0.000 0.923 670 F CB 4.224 43.407 39.000 0.304 0.000 1.230 670 F HN 0.624 9.099 8.300 0.478 0.111 0.450 671 L N 3.687 125.093 121.223 0.304 0.000 2.456 671 L HA 0.096 4.310 4.340 -0.443 -0.140 0.272 671 L C -0.942 175.701 176.870 -0.378 0.000 1.189 671 L CA 0.550 55.200 54.840 -0.317 0.000 0.846 671 L CB 0.962 42.708 42.059 -0.522 0.000 1.111 671 L HN 0.538 9.131 8.230 0.605 0.000 0.475 672 L N 3.663 124.733 121.223 -0.255 0.000 2.296 672 L HA 0.410 4.870 4.340 -0.231 -0.258 0.286 672 L C -1.242 175.535 176.870 -0.155 0.000 1.023 672 L CA -1.432 53.302 54.840 -0.177 0.000 0.812 672 L CB 1.235 43.260 42.059 -0.058 0.000 1.223 672 L HN 0.843 8.899 8.230 -0.290 0.000 0.421 673 Q N 1.420 121.122 119.800 -0.164 0.000 2.266 673 Q HA 0.135 4.418 4.340 -0.116 -0.012 0.261 673 Q C -1.371 174.551 176.000 -0.131 0.000 0.985 673 Q CA -1.996 53.725 55.803 -0.136 0.000 0.873 673 Q CB 2.399 31.053 28.738 -0.140 0.000 1.306 673 Q HN 0.230 8.731 8.270 -0.190 -0.346 0.447 674 D N 1.514 121.828 120.400 -0.143 0.000 2.518 674 D HA -0.373 4.164 4.640 -0.172 0.000 0.270 674 D C 0.654 176.879 176.300 -0.125 0.000 1.338 674 D CA 1.965 55.872 54.000 -0.155 0.000 0.983 674 D CB -0.506 40.192 40.800 -0.171 0.000 1.126 674 D HN 0.193 8.476 8.370 -0.145 0.000 0.543 675 G N 5.624 114.356 108.800 -0.113 0.000 2.173 675 G HA2 -0.423 3.512 3.960 -0.083 0.000 0.174 675 G HA3 -0.423 3.485 3.960 -0.086 0.000 0.174 675 G C -1.341 173.510 174.900 -0.082 0.000 1.025 675 G CA -0.487 44.559 45.100 -0.090 0.000 0.706 675 G HN 0.564 8.679 8.290 -0.120 0.103 0.499 676 D N 0.926 121.271 120.400 -0.091 0.000 2.313 676 D HA 0.096 4.684 4.640 -0.087 0.000 0.239 676 D C -1.178 175.078 176.300 -0.074 0.000 1.142 676 D CA -0.483 53.461 54.000 -0.093 0.000 0.847 676 D CB 1.342 42.066 40.800 -0.126 0.000 1.082 676 D HN -0.329 7.982 8.370 -0.099 0.000 0.480 677 E N 6.089 126.257 120.200 -0.054 0.000 2.081 677 E HA 0.467 4.973 4.350 -0.026 -0.172 0.281 677 E C -0.797 175.777 176.600 -0.045 0.000 0.986 677 E CA -0.774 55.604 56.400 -0.036 0.000 0.796 677 E CB 0.792 30.478 29.700 -0.024 0.000 1.085 677 E HN 0.424 8.754 8.360 -0.049 0.000 0.398 678 I N 0.965 121.483 120.570 -0.087 0.000 2.412 678 I HA 0.536 4.771 4.170 -0.068 -0.106 0.296 678 I C -1.589 174.462 176.117 -0.109 0.000 0.987 678 I CA -2.068 59.146 61.300 -0.143 0.000 1.180 678 I CB 1.619 39.368 38.000 -0.418 0.000 1.340 678 I HN 0.754 8.920 8.210 -0.073 0.000 0.455 679 K N 5.106 125.496 120.400 -0.017 0.000 2.253 679 K HA 0.418 4.878 4.320 -0.017 -0.150 0.277 679 K C -0.145 176.454 176.600 -0.001 0.000 1.053 679 K CA -1.732 54.572 56.287 0.028 0.000 0.892 679 K CB 0.036 32.653 32.500 0.195 0.000 1.102 679 K HN 0.970 9.115 8.250 0.044 0.132 0.469 680 I N 5.928 126.475 120.570 -0.038 0.000 2.480 680 I HA -0.139 4.147 4.170 0.192 0.000 0.251 680 I C -0.962 175.294 176.117 0.231 0.000 1.124 680 I CA 2.062 63.421 61.300 0.098 0.000 1.444 680 I CB 1.648 39.602 38.000 -0.077 0.000 1.098 680 I HN 0.002 8.143 8.210 -0.116 0.000 0.428 681 I N -4.026 116.658 120.570 0.191 0.000 2.710 681 I HA 0.244 4.550 4.170 0.227 0.000 0.290 681 I C -2.775 173.599 176.117 0.429 0.000 1.318 681 I CA -0.561 60.898 61.300 0.265 0.000 1.045 681 I CB 3.820 41.942 38.000 0.203 0.000 1.307 681 I HN -0.859 7.443 8.210 0.153 0.000 0.424 682 W N 9.189 130.624 121.300 0.225 0.000 2.830 682 W HA 0.733 5.737 4.660 0.240 -0.199 0.335 682 W C -2.543 174.106 176.519 0.218 0.000 1.043 682 W CA -2.364 55.129 57.345 0.247 0.000 1.239 682 W CB 2.230 31.860 29.460 0.284 0.000 1.378 682 W HN 0.001 8.432 8.180 0.418 0.000 0.456 683 D N 7.945 128.570 120.400 0.376 0.000 2.549 683 D HA 0.295 4.833 4.640 -0.170 0.000 0.251 683 D C -1.003 175.358 176.300 0.101 0.000 1.153 683 D CA -1.822 52.217 54.000 0.065 0.000 0.861 683 D CB 3.300 44.197 40.800 0.162 0.000 1.207 683 D HN 0.497 9.180 8.370 0.702 0.108 0.543 684 K N 4.421 124.740 120.400 -0.135 0.000 2.025 684 K HA -0.232 4.269 4.320 0.303 0.000 0.207 684 K C 1.200 177.851 176.600 0.086 0.000 1.049 684 K CA 2.488 58.808 56.287 0.055 0.000 0.933 684 K CB 0.091 32.545 32.500 -0.075 0.000 0.714 684 K HN 0.494 8.523 8.250 -0.368 0.000 0.438 685 N N -1.480 117.239 118.700 0.031 0.000 2.171 685 N HA -0.121 4.648 4.740 0.048 0.000 0.184 685 N C 0.816 176.371 175.510 0.076 0.000 1.021 685 N CA 2.387 55.463 53.050 0.044 0.000 0.854 685 N CB -0.054 38.442 38.487 0.014 0.000 0.994 685 N HN -0.145 8.223 8.380 -0.020 0.000 0.426 686 N N -2.368 116.392 118.700 0.100 0.000 2.412 686 N HA -0.041 4.768 4.740 0.115 0.000 0.184 686 N C -1.126 174.503 175.510 0.198 0.000 1.101 686 N CA 0.056 53.193 53.050 0.144 0.000 0.881 686 N CB 0.216 38.796 38.487 0.156 0.000 0.969 686 N HN -0.379 8.214 8.380 0.084 -0.163 0.459 687 K N -4.282 116.241 120.400 0.206 0.000 3.193 687 K HA -0.477 4.042 4.320 0.253 -0.047 0.294 687 K C -1.643 175.097 176.600 0.234 0.000 1.185 687 K CA 1.099 57.514 56.287 0.212 0.000 0.866 687 K CB -1.705 30.873 32.500 0.131 0.000 1.227 687 K HN -0.453 7.740 8.250 0.188 0.169 0.467 688 F N -0.132 119.914 119.950 0.159 0.000 2.462 688 F HA -0.091 4.506 4.527 0.116 0.000 0.360 688 F C -1.656 174.275 175.800 0.219 0.000 1.134 688 F CA 0.629 58.718 58.000 0.148 0.000 1.148 688 F CB 0.358 39.424 39.000 0.109 0.000 1.147 688 F HN -0.767 7.725 8.300 0.414 0.057 0.550 689 V N 9.093 129.064 119.914 0.095 0.000 2.444 689 V HA 0.597 5.066 4.120 0.321 -0.156 0.294 689 V C -2.271 173.844 176.094 0.035 0.000 1.022 689 V CA -1.998 60.387 62.300 0.143 0.000 0.850 689 V CB 2.710 34.558 31.823 0.041 0.000 0.992 689 V HN -0.125 7.981 8.190 -0.140 0.000 0.426 690 I N 6.736 127.381 120.570 0.125 0.000 2.785 690 I HA 0.382 4.593 4.170 0.068 0.000 0.302 690 I C -1.274 174.859 176.117 0.028 0.000 1.069 690 I CA -1.947 59.404 61.300 0.086 0.000 1.045 690 I CB 3.926 42.008 38.000 0.137 0.000 1.236 690 I HN 0.949 9.193 8.210 0.215 0.096 0.429 691 G N 2.161 110.975 108.800 0.023 0.000 2.658 691 G HA2 0.338 4.303 3.960 -0.219 0.000 0.301 691 G HA3 0.338 4.269 3.960 0.003 0.031 0.301 691 G C -2.348 172.699 174.900 0.245 0.000 1.481 691 G CA 0.567 45.647 45.100 -0.033 0.000 0.931 691 G HN -0.677 7.706 8.290 0.155 0.000 0.573 692 F N 0.155 120.102 119.950 -0.006 0.000 2.492 692 F HA 0.313 4.951 4.527 -0.016 -0.120 0.327 692 F C -1.541 174.226 175.800 -0.055 0.000 1.079 692 F CA -4.388 53.598 58.000 -0.023 0.000 0.967 692 F CB 3.997 42.991 39.000 -0.011 0.000 1.169 692 F HN 0.286 8.513 8.300 -0.122 0.000 0.472 693 K N 2.200 122.682 120.400 0.137 0.000 2.263 693 K HA 0.216 4.670 4.320 0.014 -0.126 0.272 693 K C -0.627 175.971 176.600 -0.004 0.000 1.033 693 K CA -0.989 55.316 56.287 0.031 0.000 0.884 693 K CB 1.472 33.971 32.500 -0.001 0.000 1.107 693 K HN 0.011 8.255 8.250 0.129 0.083 0.460 694 V N 9.026 128.921 119.914 -0.033 0.000 2.455 694 V HA 0.123 4.419 4.120 -0.051 -0.207 0.273 694 V C -1.618 174.419 176.094 -0.095 0.000 1.045 694 V CA 0.229 62.492 62.300 -0.062 0.000 0.976 694 V CB 0.744 32.524 31.823 -0.072 0.000 0.993 694 V HN 1.262 9.298 8.190 -0.040 0.130 0.475 695 E N 8.803 128.932 120.200 -0.119 0.000 2.279 695 E HA 0.325 4.587 4.350 -0.147 0.000 0.252 695 E C -1.524 174.942 176.600 -0.223 0.000 0.894 695 E CA -1.813 54.497 56.400 -0.150 0.000 0.785 695 E CB 3.101 32.729 29.700 -0.121 0.000 1.237 695 E HN 0.843 8.996 8.360 -0.115 0.138 0.418 696 I N 6.296 126.687 120.570 -0.299 0.000 2.406 696 I HA -0.124 3.870 4.170 -0.636 -0.206 0.293 696 I C 0.067 175.953 176.117 -0.386 0.000 1.101 696 I CA 0.808 61.803 61.300 -0.509 0.000 1.334 696 I CB -0.714 36.898 38.000 -0.648 0.000 1.421 696 I HN 0.182 8.357 8.210 -0.253 -0.116 0.513 697 N N 6.790 125.289 118.700 -0.336 0.000 2.220 697 N HA -0.058 4.574 4.740 -0.180 0.000 0.182 697 N C -0.461 174.932 175.510 -0.196 0.000 1.023 697 N CA 2.538 55.461 53.050 -0.212 0.000 0.856 697 N CB 1.152 39.552 38.487 -0.146 0.000 0.997 697 N HN 0.004 8.168 8.380 -0.361 0.000 0.429 698 D N -2.075 118.193 120.400 -0.220 0.000 2.256 698 D HA 0.128 4.723 4.640 -0.076 0.000 0.246 698 D C -1.224 175.024 176.300 -0.088 0.000 1.042 698 D CA -0.665 53.276 54.000 -0.099 0.000 0.841 698 D CB 2.264 43.072 40.800 0.013 0.000 1.223 698 D HN -0.761 7.438 8.370 -0.285 0.000 0.470 699 T N 0.889 115.464 114.554 0.033 0.000 2.893 699 T HA 0.120 4.704 4.350 0.390 0.000 0.324 699 T C -0.197 174.628 174.700 0.208 0.000 1.082 699 T CA -1.007 61.201 62.100 0.180 0.000 0.983 699 T CB 0.267 69.174 68.868 0.064 0.000 1.005 699 T HN 0.127 8.375 8.240 0.013 0.000 0.475 700 T N 8.030 122.759 114.554 0.291 0.000 4.282 700 T HA -0.240 4.174 4.350 0.107 0.000 0.231 700 T C 0.642 175.392 174.700 0.084 0.000 1.004 700 T CA 1.017 63.195 62.100 0.129 0.000 1.146 700 T CB -1.032 67.868 68.868 0.053 0.000 1.285 700 T HN 0.625 9.188 8.240 0.537 0.000 0.971 701 G N 6.063 114.911 108.800 0.081 0.000 2.371 701 G HA2 -0.390 3.602 3.960 0.054 0.000 0.299 701 G HA3 -0.390 3.599 3.960 0.049 0.000 0.299 701 G C -1.336 173.615 174.900 0.086 0.000 1.014 701 G CA 0.642 45.781 45.100 0.064 0.000 1.097 701 G HN 0.276 8.569 8.290 0.081 0.045 0.512 702 L N -1.806 119.493 121.223 0.127 0.000 2.379 702 L HA -0.054 4.397 4.340 0.185 0.000 0.269 702 L C 0.981 177.983 176.870 0.220 0.000 1.084 702 L CA -0.734 54.230 54.840 0.207 0.000 0.802 702 L CB 1.641 43.873 42.059 0.289 0.000 1.175 702 L HN -0.761 7.543 8.230 0.123 0.000 0.448 703 F N 0.105 120.010 119.950 -0.074 0.000 2.307 703 F HA -0.261 4.213 4.527 -0.089 0.000 0.301 703 F C -0.690 175.046 175.800 -0.107 0.000 1.076 703 F CA 0.632 58.560 58.000 -0.119 0.000 1.383 703 F CB 0.053 38.904 39.000 -0.250 0.000 1.055 703 F HN 0.085 8.764 8.300 0.632 0.000 0.526 704 N N -3.286 115.074 118.700 -0.567 0.000 2.473 704 N HA -0.126 4.387 4.740 -0.379 0.000 0.319 704 N C -1.399 173.919 175.510 -0.320 0.000 0.632 704 N CA 0.868 53.547 53.050 -0.618 0.000 0.968 704 N CB 1.496 39.350 38.487 -1.055 0.000 2.133 704 N HN -0.396 7.884 8.380 -0.092 0.045 1.457 705 E N -4.700 115.359 120.200 -0.235 0.000 1.143 705 E HA 0.003 4.436 4.350 0.139 0.000 0.207 705 E C -1.277 175.415 176.600 0.153 0.000 1.025 705 E CA 0.729 57.130 56.400 0.002 0.000 0.914 705 E CB 0.101 29.715 29.700 -0.144 0.000 4.858 705 E HN -0.001 8.089 8.360 -0.450 0.000 0.607 706 G N -1.448 107.415 108.800 0.104 0.000 2.500 706 G HA2 -0.081 4.370 3.960 0.365 0.000 0.227 706 G HA3 -0.081 4.096 3.960 0.062 -0.180 0.227 706 G C -0.830 174.071 174.900 0.002 0.000 1.157 706 G CA -0.163 45.029 45.100 0.154 0.000 0.945 706 G HN 0.046 8.233 8.290 -0.171 0.000 0.518 707 L N -0.376 120.824 121.223 -0.039 0.000 2.628 707 L HA 0.117 4.397 4.340 -0.099 0.000 0.229 707 L C 0.633 177.513 176.870 0.016 0.000 1.137 707 L CA -1.070 53.722 54.840 -0.080 0.000 0.909 707 L CB -0.032 41.933 42.059 -0.156 0.000 1.137 707 L HN -0.072 8.059 8.230 -0.164 0.000 0.470 708 G N -0.327 108.581 108.800 0.179 0.000 2.889 708 G HA2 -0.456 3.647 3.960 0.238 0.000 0.308 708 G HA3 -0.456 3.581 3.960 0.129 0.000 0.308 708 G C -0.481 174.592 174.900 0.287 0.000 1.248 708 G CA 0.788 46.019 45.100 0.218 0.000 0.982 708 G HN -0.836 7.584 8.290 0.337 0.072 0.571 709 M N 0.571 120.274 119.600 0.172 0.000 3.459 709 M HA -0.479 4.063 4.480 0.104 0.000 0.169 709 M C -1.468 174.952 176.300 0.200 0.000 1.383 709 M CA 0.621 56.008 55.300 0.144 0.000 0.906 709 M CB -2.495 30.157 32.600 0.087 0.000 1.292 709 M HN 0.066 8.436 8.290 0.132 0.000 0.585 710 L N -4.739 116.594 121.223 0.183 0.000 2.441 710 L HA 0.485 4.931 4.340 0.177 0.000 0.240 710 L C -0.498 176.449 176.870 0.129 0.000 1.145 710 L CA -1.139 53.808 54.840 0.178 0.000 1.025 710 L CB 0.009 42.196 42.059 0.213 0.000 1.585 710 L HN -0.299 8.028 8.230 0.162 0.000 0.410 711 Q N -0.966 118.901 119.800 0.111 0.000 1.935 711 Q HA -0.216 4.169 4.340 0.075 0.000 0.212 711 Q C 0.431 176.484 176.000 0.088 0.000 1.008 711 Q CA 1.847 57.701 55.803 0.086 0.000 0.868 711 Q CB -0.021 28.760 28.738 0.071 0.000 0.946 711 Q HN 0.128 8.467 8.270 0.114 0.000 0.418 712 E N -0.334 119.927 120.200 0.102 0.000 2.338 712 E HA 0.029 4.429 4.350 0.083 0.000 0.272 712 E C -0.427 176.253 176.600 0.133 0.000 1.029 712 E CA -0.409 56.054 56.400 0.105 0.000 0.872 712 E CB 0.308 30.072 29.700 0.107 0.000 1.015 712 E HN -0.148 8.277 8.360 0.108 0.000 0.417 713 Q N 2.906 122.776 119.800 0.117 0.000 2.389 713 Q HA -0.077 4.340 4.340 0.129 0.000 0.244 713 Q C -0.395 175.712 176.000 0.179 0.000 1.056 713 Q CA -0.005 55.874 55.803 0.127 0.000 0.908 713 Q CB -0.372 28.420 28.738 0.091 0.000 1.273 713 Q HN 0.208 8.535 8.270 0.095 0.000 0.471 714 R N 1.025 121.674 120.500 0.249 0.000 2.728 714 R HA -0.349 4.292 4.340 0.501 0.000 0.283 714 R C -1.989 174.609 176.300 0.496 0.000 0.956 714 R CA 0.699 57.065 56.100 0.443 0.000 0.785 714 R CB -2.279 28.226 30.300 0.343 0.000 2.035 714 R HN 0.315 8.716 8.270 0.217 0.000 0.510 715 V N -5.411 114.771 119.914 0.446 0.000 2.680 715 V HA 0.296 4.436 4.120 -0.143 -0.106 0.309 715 V C -1.433 174.435 176.094 -0.377 0.000 1.052 715 V CA -2.815 59.479 62.300 -0.010 0.000 0.908 715 V CB 2.905 34.757 31.823 0.049 0.000 1.001 715 V HN -0.394 8.157 8.190 0.602 0.000 0.431 716 V N 4.504 123.977 119.914 -0.736 0.000 2.405 716 V HA -0.071 3.572 4.120 -0.794 0.000 0.264 716 V C -0.379 175.597 176.094 -0.196 0.000 1.048 716 V CA 0.014 61.922 62.300 -0.654 0.000 0.966 716 V CB 0.326 31.803 31.823 -0.577 0.000 1.015 716 V HN -0.018 7.829 8.190 -0.572 0.000 0.477 717 L N 9.442 130.637 121.223 -0.047 0.000 2.469 717 L HA 0.380 4.685 4.340 -0.058 0.000 0.253 717 L C -0.689 176.139 176.870 -0.070 0.000 1.143 717 L CA -0.536 54.273 54.840 -0.052 0.000 0.804 717 L CB 1.923 43.939 42.059 -0.072 0.000 1.214 717 L HN 0.817 9.089 8.230 0.069 0.000 0.476 718 K N -1.544 118.809 120.400 -0.079 0.000 2.118 718 K HA 0.199 4.560 4.320 -0.066 -0.080 0.254 718 K C -0.182 176.368 176.600 -0.085 0.000 0.961 718 K CA -0.522 55.723 56.287 -0.071 0.000 0.876 718 K CB 1.107 33.573 32.500 -0.057 0.000 1.077 718 K HN -0.012 8.190 8.250 -0.081 0.000 0.440 719 Q N 3.187 122.946 119.800 -0.070 0.000 2.354 719 Q HA -0.119 4.170 4.340 -0.085 0.000 0.244 719 Q C -0.718 175.249 176.000 -0.055 0.000 0.969 719 Q CA 1.030 56.795 55.803 -0.063 0.000 0.885 719 Q CB 1.274 29.993 28.738 -0.031 0.000 1.241 719 Q HN 0.669 8.784 8.270 -0.059 0.120 0.461 720 T N -2.406 112.112 114.554 -0.060 0.000 2.841 720 T HA 0.147 4.468 4.350 -0.048 0.000 0.276 720 T C 0.188 174.860 174.700 -0.047 0.000 1.003 720 T CA -2.045 60.021 62.100 -0.056 0.000 0.995 720 T CB 2.221 71.046 68.868 -0.071 0.000 1.260 720 T HN -0.322 7.877 8.240 -0.067 0.000 0.581 721 A N 0.125 122.917 122.820 -0.046 0.000 2.024 721 A HA -0.225 4.074 4.320 -0.036 0.000 0.220 721 A C 2.495 180.044 177.584 -0.059 0.000 1.164 721 A CA 3.126 55.137 52.037 -0.044 0.000 0.643 721 A CB -0.641 18.336 19.000 -0.039 0.000 0.806 721 A HN 0.511 8.633 8.150 -0.045 0.000 0.451 722 E N -2.494 117.658 120.200 -0.079 0.000 2.028 722 E HA -0.315 3.973 4.350 -0.103 0.000 0.191 722 E C 2.566 179.068 176.600 -0.164 0.000 0.988 722 E CA 3.297 59.625 56.400 -0.120 0.000 0.799 722 E CB -0.275 29.343 29.700 -0.136 0.000 0.755 722 E HN 0.364 8.650 8.360 -0.074 0.030 0.447 723 E N -1.154 118.963 120.200 -0.139 0.000 2.031 723 E HA -0.331 3.913 4.350 -0.177 0.000 0.193 723 E C 2.065 178.691 176.600 0.043 0.000 0.994 723 E CA 2.734 59.105 56.400 -0.048 0.000 0.800 723 E CB -0.313 29.423 29.700 0.060 0.000 0.752 723 E HN -0.257 8.033 8.360 -0.117 0.000 0.447 724 K N -1.270 119.149 120.400 0.031 0.000 2.152 724 K HA -0.353 4.010 4.320 0.072 0.000 0.206 724 K C 1.968 178.543 176.600 -0.042 0.000 1.048 724 K CA 3.188 59.487 56.287 0.019 0.000 0.933 724 K CB -0.149 32.353 32.500 0.003 0.000 0.721 724 K HN -0.225 8.029 8.250 0.008 0.000 0.447 725 D N -1.243 119.120 120.400 -0.063 0.000 2.144 725 D HA -0.210 4.390 4.640 -0.068 0.000 0.200 725 D C 2.088 178.332 176.300 -0.094 0.000 0.978 725 D CA 3.239 57.194 54.000 -0.075 0.000 0.833 725 D CB -0.006 40.751 40.800 -0.072 0.000 0.961 725 D HN -0.489 7.728 8.370 -0.063 0.115 0.470 726 L N -2.671 118.483 121.223 -0.116 0.000 2.046 726 L HA -0.275 4.039 4.340 -0.043 0.000 0.208 726 L C 1.995 178.814 176.870 -0.086 0.000 1.077 726 L CA 2.635 57.422 54.840 -0.088 0.000 0.747 726 L CB -0.488 41.467 42.059 -0.174 0.000 0.896 726 L HN -0.688 7.350 8.230 -0.128 0.115 0.432 727 V N -1.791 117.993 119.914 -0.215 0.000 2.719 727 V HA -0.227 3.556 4.120 -0.561 0.000 0.252 727 V C 1.507 177.440 176.094 -0.269 0.000 1.065 727 V CA 2.132 64.235 62.300 -0.329 0.000 1.086 727 V CB 0.124 31.794 31.823 -0.254 0.000 0.700 727 V HN -0.551 7.506 8.190 -0.222 0.000 0.467 728 K N 0.814 121.114 120.400 -0.166 0.000 2.103 728 K HA -0.296 3.953 4.320 -0.118 0.000 0.207 728 K C 0.932 177.443 176.600 -0.148 0.000 1.048 728 K CA 2.710 58.919 56.287 -0.129 0.000 0.930 728 K CB 0.009 32.456 32.500 -0.088 0.000 0.716 728 K HN -0.432 7.612 8.250 -0.138 0.123 0.444 729 K N -2.845 117.456 120.400 -0.165 0.000 2.675 729 K HA 0.055 4.296 4.320 -0.133 0.000 0.213 729 K C -0.475 175.979 176.600 -0.244 0.000 1.074 729 K CA -0.558 55.635 56.287 -0.157 0.000 1.172 729 K CB -0.132 32.306 32.500 -0.102 0.000 0.927 729 K HN -0.523 7.613 8.250 -0.162 0.017 0.471 730 L N 0.000 121.007 121.223 -0.360 0.000 2.949 730 L HA 0.000 3.949 4.340 -0.652 0.000 0.249 730 L CA 0.000 54.517 54.840 -0.538 0.000 0.813 730 L CB 0.000 41.605 42.059 -0.756 0.000 0.961 730 L HN 0.000 7.873 8.230 -0.318 0.167 0.502