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 1wfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDQE VRLENRITFQ LELVGLERVV RISAKPTKRL QEALQPILAK DATA SEQUENCE HGLSLDQVVL HRPGEKQPMD LENPVSSVAS QTLVLDTPPD AKMSEARSSG DATA SEQUENCE PSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.549 116.249 115.700 0.000 0.000 3.066 2 S HA -0.046 4.425 4.470 0.000 0.000 0.845 2 S C -1.382 173.218 174.600 0.000 0.000 0.957 2 S CA 0.428 58.628 58.200 0.000 0.000 1.344 2 S CB 0.201 63.401 63.200 0.000 0.000 0.987 2 S HN 0.036 8.347 8.310 0.000 0.000 0.359 3 S N 1.722 117.422 115.700 0.000 0.000 2.661 3 S HA 0.276 4.746 4.470 0.000 0.000 0.285 3 S C -0.969 173.631 174.600 0.000 0.000 1.138 3 S CA -0.616 57.584 58.200 0.000 0.000 0.855 3 S CB 2.035 65.235 63.200 0.000 0.000 1.136 3 S HN 0.065 8.375 8.310 0.000 0.000 0.484 4 G N 0.093 108.893 108.800 0.000 0.000 2.489 4 G HA2 0.637 4.598 3.960 0.001 0.000 0.305 4 G HA3 0.637 4.598 3.960 0.001 0.000 0.305 4 G C -2.202 172.699 174.900 0.001 0.000 1.311 4 G CA -0.599 44.502 45.100 0.001 0.000 0.813 4 G HN 0.568 8.858 8.290 0.000 0.000 0.480 5 S N -1.610 114.090 115.700 0.001 0.000 2.595 5 S HA 0.580 5.051 4.470 0.001 0.000 0.270 5 S C -1.413 173.188 174.600 0.001 0.000 1.145 5 S CA -0.313 57.888 58.200 0.001 0.000 0.825 5 S CB 1.676 64.877 63.200 0.001 0.000 1.107 5 S HN 0.396 8.707 8.310 0.001 0.000 0.461 6 S N 0.045 115.746 115.700 0.002 0.000 2.671 6 S HA 0.724 5.195 4.470 0.002 0.000 0.299 6 S C -1.347 173.255 174.600 0.002 0.000 1.116 6 S CA -0.843 57.359 58.200 0.002 0.000 0.912 6 S CB 1.137 64.338 63.200 0.002 0.000 1.130 6 S HN 0.432 8.743 8.310 0.002 0.000 0.501 7 G N 0.153 108.954 108.800 0.002 0.000 2.613 7 G HA2 0.468 4.429 3.960 0.003 0.000 0.303 7 G HA3 0.468 4.429 3.960 0.002 0.000 0.303 7 G C -2.243 172.660 174.900 0.004 0.000 1.312 7 G CA -0.366 44.736 45.100 0.003 0.000 1.036 7 G HN 0.522 8.814 8.290 0.002 0.000 0.513 8 D N -2.831 117.571 120.400 0.004 0.000 2.579 8 D HA 0.416 5.059 4.640 0.005 0.000 0.257 8 D C -1.173 175.130 176.300 0.004 0.000 1.176 8 D CA -0.610 53.394 54.000 0.005 0.000 0.914 8 D CB 2.131 42.935 40.800 0.007 0.000 1.431 8 D HN 0.226 8.598 8.370 0.003 0.000 0.454 9 Q N -1.435 118.368 119.800 0.005 0.000 2.416 9 Q HA 0.260 4.602 4.340 0.003 0.000 0.279 9 Q C -1.361 174.642 176.000 0.005 0.000 1.101 9 Q CA -0.764 55.041 55.803 0.004 0.000 0.830 9 Q CB 2.544 31.285 28.738 0.004 0.000 1.402 9 Q HN 0.113 8.387 8.270 0.006 0.000 0.445 10 E N 2.253 122.455 120.200 0.004 0.000 2.267 10 E HA 0.206 4.559 4.350 0.005 0.000 0.248 10 E C -1.241 175.361 176.600 0.003 0.000 0.899 10 E CA -0.256 56.147 56.400 0.004 0.000 0.764 10 E CB 0.004 29.705 29.700 0.002 0.000 1.227 10 E HN 0.273 8.635 8.360 0.003 0.000 0.421 11 V N -0.052 119.864 119.914 0.005 0.000 3.102 11 V HA 0.433 4.555 4.120 0.003 0.000 0.312 11 V C -0.567 175.530 176.094 0.005 0.000 1.135 11 V CA -1.888 60.415 62.300 0.004 0.000 1.022 11 V CB 2.288 34.113 31.823 0.004 0.000 1.056 11 V HN 0.089 8.282 8.190 0.006 0.000 0.436 12 R N 3.618 124.121 120.500 0.005 0.000 2.570 12 R HA -0.037 4.306 4.340 0.005 0.000 0.277 12 R C -1.381 174.923 176.300 0.007 0.000 1.039 12 R CA 0.288 56.391 56.100 0.005 0.000 1.065 12 R CB 0.275 30.577 30.300 0.004 0.000 0.964 12 R HN 0.349 8.621 8.270 0.004 0.000 0.428 13 L N 3.212 124.440 121.223 0.009 0.000 2.596 13 L HA 0.110 4.455 4.340 0.009 0.000 0.265 13 L C -0.675 176.202 176.870 0.012 0.000 0.962 13 L CA 0.287 55.133 54.840 0.010 0.000 0.891 13 L CB 2.721 44.787 42.059 0.013 0.000 1.248 13 L HN 0.075 8.310 8.230 0.009 0.000 0.410 14 E N 5.787 125.993 120.200 0.010 0.000 2.026 14 E HA 0.171 4.528 4.350 0.012 0.000 0.253 14 E C -1.104 175.503 176.600 0.012 0.000 1.056 14 E CA -0.240 56.166 56.400 0.011 0.000 0.927 14 E CB -0.302 29.403 29.700 0.009 0.000 1.172 14 E HN 0.416 8.781 8.360 0.009 0.000 0.445 15 N N 0.422 119.132 118.700 0.016 0.000 3.127 15 N HA 0.037 4.786 4.740 0.015 0.000 0.239 15 N C -2.145 173.379 175.510 0.023 0.000 1.407 15 N CA -0.780 52.280 53.050 0.017 0.000 0.891 15 N CB 2.040 40.535 38.487 0.014 0.000 1.447 15 N HN -0.556 7.835 8.380 0.018 0.000 0.507 16 R N -0.385 120.128 120.500 0.023 0.000 2.504 16 R HA -0.152 4.210 4.340 0.037 0.000 0.291 16 R C 0.102 176.425 176.300 0.039 0.000 0.974 16 R CA 0.653 56.771 56.100 0.031 0.000 1.077 16 R CB -0.224 30.089 30.300 0.022 0.000 0.926 16 R HN 0.228 8.509 8.270 0.018 0.000 0.407 17 I N 2.324 122.931 120.570 0.061 0.000 2.924 17 I HA 0.484 4.690 4.170 0.060 0.000 0.316 17 I C -1.533 174.650 176.117 0.111 0.000 1.014 17 I CA -1.924 59.426 61.300 0.083 0.000 1.106 17 I CB 1.891 39.947 38.000 0.093 0.000 1.311 17 I HN -0.064 8.189 8.210 0.071 0.000 0.502 18 T N 1.464 116.091 114.554 0.121 0.000 2.864 18 T HA 0.928 5.452 4.350 0.022 -0.161 0.299 18 T C -1.455 173.356 174.700 0.186 0.000 1.166 18 T CA -0.671 61.467 62.100 0.063 0.000 1.007 18 T CB 3.116 71.958 68.868 -0.042 0.000 1.219 18 T HN -0.161 8.146 8.240 0.113 0.000 0.506 19 F N -2.155 117.793 119.950 -0.003 0.000 2.713 19 F HA 0.397 4.919 4.527 -0.009 0.000 0.311 19 F C -3.315 172.478 175.800 -0.012 0.000 1.141 19 F CA -1.236 56.759 58.000 -0.009 0.000 0.939 19 F CB 1.185 40.179 39.000 -0.010 0.000 1.325 19 F HN 0.830 8.746 8.300 -0.640 0.000 0.453 20 Q N -1.278 118.617 119.800 0.158 0.000 2.215 20 Q HA 0.858 5.325 4.340 -0.055 -0.159 0.256 20 Q C -1.328 174.761 176.000 0.147 0.000 0.972 20 Q CA -0.917 54.920 55.803 0.057 0.000 0.889 20 Q CB 2.956 31.712 28.738 0.031 0.000 1.281 20 Q HN 0.491 8.891 8.270 0.216 0.000 0.456 21 L N -0.331 120.926 121.223 0.058 0.000 2.408 21 L HA 0.419 4.944 4.340 0.091 -0.131 0.268 21 L C -2.049 174.824 176.870 0.005 0.000 0.986 21 L CA -1.218 53.657 54.840 0.060 0.000 0.820 21 L CB 4.531 46.629 42.059 0.065 0.000 1.303 21 L HN 0.916 9.041 8.230 0.001 0.106 0.411 22 E N 3.571 123.765 120.200 -0.010 0.000 2.130 22 E HA 0.190 4.529 4.350 -0.018 0.000 0.284 22 E C -1.238 175.347 176.600 -0.025 0.000 1.018 22 E CA -0.916 55.470 56.400 -0.024 0.000 0.817 22 E CB 1.583 31.258 29.700 -0.041 0.000 1.078 22 E HN 0.383 8.624 8.360 -0.015 0.110 0.396 23 L N 8.660 129.870 121.223 -0.022 0.000 2.480 23 L HA 0.057 4.385 4.340 -0.021 0.000 0.243 23 L C -0.023 176.842 176.870 -0.009 0.000 1.315 23 L CA -0.365 54.464 54.840 -0.020 0.000 1.231 23 L CB -1.541 40.502 42.059 -0.026 0.000 1.444 23 L HN 0.119 8.337 8.230 -0.020 0.000 0.409 24 V N 2.539 122.451 119.914 -0.004 0.000 2.236 24 V HA -0.442 3.679 4.120 0.003 0.000 0.255 24 V C 1.179 177.278 176.094 0.008 0.000 1.068 24 V CA 3.671 65.975 62.300 0.007 0.000 1.044 24 V CB -0.246 31.591 31.823 0.024 0.000 0.653 24 V HN -0.337 7.804 8.190 -0.007 0.045 0.448 25 G N -2.831 105.974 108.800 0.009 0.000 2.469 25 G HA2 -0.273 3.693 3.960 0.010 0.000 0.219 25 G HA3 -0.273 3.691 3.960 0.007 0.000 0.219 25 G C -0.253 174.649 174.900 0.003 0.000 1.150 25 G CA 1.272 46.377 45.100 0.008 0.000 0.763 25 G HN 0.121 8.417 8.290 0.011 0.000 0.561 26 L N -2.028 119.194 121.223 -0.001 0.000 3.011 26 L HA 0.097 4.437 4.340 -0.000 0.000 0.185 26 L C -1.624 175.245 176.870 -0.003 0.000 1.457 26 L CA -0.799 54.040 54.840 -0.003 0.000 1.482 26 L CB 1.597 43.651 42.059 -0.007 0.000 2.432 26 L HN -0.956 7.177 8.230 -0.004 0.094 0.546 27 E N -0.781 119.416 120.200 -0.004 0.000 3.191 27 E HA 0.188 4.536 4.350 -0.004 0.000 0.303 27 E C -1.620 174.976 176.600 -0.006 0.000 1.197 27 E CA -0.197 56.200 56.400 -0.004 0.000 0.901 27 E CB -0.385 29.314 29.700 -0.001 0.000 1.446 27 E HN 0.017 8.374 8.360 -0.005 0.000 0.385 28 R N 0.696 121.191 120.500 -0.009 0.000 3.197 28 R HA 0.132 4.466 4.340 -0.008 0.000 0.261 28 R C -2.539 173.752 176.300 -0.015 0.000 1.015 28 R CA -0.671 55.422 56.100 -0.010 0.000 0.949 28 R CB 1.017 31.311 30.300 -0.009 0.000 1.256 28 R HN -0.192 8.072 8.270 -0.011 0.000 0.514 29 V N 3.991 123.896 119.914 -0.015 0.000 2.383 29 V HA 0.559 4.831 4.120 -0.018 -0.163 0.275 29 V C 0.301 176.379 176.094 -0.026 0.000 1.036 29 V CA -0.886 61.403 62.300 -0.017 0.000 0.889 29 V CB 0.644 32.460 31.823 -0.012 0.000 0.985 29 V HN 0.272 8.454 8.190 -0.012 0.000 0.459 30 V N 6.320 126.213 119.914 -0.036 0.000 2.966 30 V HA 0.618 4.711 4.120 -0.044 0.000 0.317 30 V C -1.972 174.074 176.094 -0.080 0.000 1.070 30 V CA -2.425 59.843 62.300 -0.054 0.000 1.008 30 V CB 2.704 34.486 31.823 -0.069 0.000 1.070 30 V HN 0.540 8.711 8.190 -0.032 0.000 0.457 31 R N 2.236 122.669 120.500 -0.112 0.000 2.711 31 R HA 0.706 5.070 4.340 -0.204 -0.146 0.284 31 R C -0.878 175.240 176.300 -0.303 0.000 0.968 31 R CA -1.392 54.593 56.100 -0.191 0.000 0.924 31 R CB 3.060 33.279 30.300 -0.136 0.000 1.162 31 R HN 0.056 8.273 8.270 -0.088 0.000 0.465 32 I N 5.363 125.559 120.570 -0.623 0.000 2.499 32 I HA 0.311 4.249 4.170 -0.386 0.000 0.288 32 I C -1.940 173.744 176.117 -0.722 0.000 1.048 32 I CA -0.789 60.054 61.300 -0.762 0.000 1.062 32 I CB 3.044 40.400 38.000 -1.074 0.000 1.238 32 I HN 1.230 8.854 8.210 -0.788 0.114 0.426 33 S N 6.830 122.347 115.700 -0.305 0.000 2.482 33 S HA 0.638 5.152 4.470 -0.141 -0.128 0.303 33 S C -1.172 173.410 174.600 -0.030 0.000 1.091 33 S CA -1.543 56.574 58.200 -0.138 0.000 1.057 33 S CB 2.242 65.392 63.200 -0.084 0.000 1.031 33 S HN 0.157 8.340 8.310 -0.211 0.000 0.485 34 A N 2.682 125.528 122.820 0.044 0.000 2.549 34 A HA 0.215 4.560 4.320 0.043 0.000 0.291 34 A C -2.389 175.245 177.584 0.083 0.000 1.034 34 A CA -0.137 51.943 52.037 0.072 0.000 0.655 34 A CB 2.262 21.328 19.000 0.109 0.000 1.299 34 A HN 0.698 8.885 8.150 0.062 0.000 0.427 35 K N -1.874 118.562 120.400 0.060 0.000 2.440 35 K HA -0.023 4.324 4.320 0.044 0.000 0.270 35 K C -1.462 175.173 176.600 0.059 0.000 0.980 35 K CA -0.376 55.941 56.287 0.050 0.000 0.953 35 K CB -1.259 31.262 32.500 0.035 0.000 0.925 35 K HN 0.133 8.413 8.250 0.051 0.000 0.497 36 P HA -0.045 4.403 4.420 0.046 0.000 0.213 36 P C 1.536 178.850 177.300 0.023 0.000 1.169 36 P CA 2.015 65.138 63.100 0.037 0.000 0.885 36 P CB 0.085 31.802 31.700 0.029 0.000 0.779 37 T N -3.485 111.080 114.554 0.019 0.000 2.624 37 T HA -0.393 3.962 4.350 0.008 0.000 0.266 37 T C 0.714 175.422 174.700 0.013 0.000 1.050 37 T CA 2.576 64.684 62.100 0.013 0.000 1.163 37 T CB -0.578 68.297 68.868 0.013 0.000 0.861 37 T HN -0.227 8.025 8.240 0.020 0.000 0.443 38 K N 0.966 121.379 120.400 0.021 0.000 2.443 38 K HA -0.201 4.129 4.320 0.018 0.000 0.268 38 K C 0.364 176.974 176.600 0.016 0.000 0.971 38 K CA 1.032 57.333 56.287 0.023 0.000 0.902 38 K CB 0.629 33.150 32.500 0.035 0.000 0.950 38 K HN -0.181 8.085 8.250 0.025 0.000 0.525 39 R N -1.945 118.563 120.500 0.014 0.000 2.524 39 R HA -0.048 4.374 4.340 -0.009 -0.087 0.236 39 R C 1.552 177.853 176.300 0.001 0.000 1.240 39 R CA -0.083 56.018 56.100 0.001 0.000 1.111 39 R CB 0.893 31.194 30.300 0.001 0.000 1.436 39 R HN 0.122 8.403 8.270 0.018 0.000 0.573 40 L N -1.551 119.660 121.223 -0.021 0.000 2.375 40 L HA -0.101 4.216 4.340 -0.037 0.000 0.215 40 L C 1.618 178.497 176.870 0.014 0.000 1.108 40 L CA 1.977 56.797 54.840 -0.033 0.000 0.830 40 L CB 0.463 42.470 42.059 -0.087 0.000 0.959 40 L HN 0.749 8.858 8.230 -0.026 0.106 0.457 41 Q N -1.620 118.189 119.800 0.015 0.000 2.204 41 Q HA -0.215 4.145 4.340 0.033 0.000 0.198 41 Q C 1.676 177.698 176.000 0.037 0.000 0.946 41 Q CA 2.561 58.380 55.803 0.026 0.000 0.859 41 Q CB -0.121 28.627 28.738 0.017 0.000 0.946 41 Q HN -0.520 7.730 8.270 0.006 0.024 0.474 42 E N -0.594 119.626 120.200 0.033 0.000 2.216 42 E HA -0.193 4.177 4.350 0.033 0.000 0.192 42 E C 0.683 177.314 176.600 0.051 0.000 0.988 42 E CA 1.962 58.383 56.400 0.036 0.000 0.834 42 E CB -0.719 28.998 29.700 0.027 0.000 0.772 42 E HN 0.204 8.579 8.360 0.025 0.000 0.479 43 A N -1.722 121.139 122.820 0.069 0.000 2.021 43 A HA -0.064 4.307 4.320 0.086 0.000 0.216 43 A C 0.961 178.619 177.584 0.123 0.000 1.163 43 A CA 2.044 54.143 52.037 0.104 0.000 0.676 43 A CB -0.026 19.062 19.000 0.147 0.000 0.818 43 A HN -0.542 7.627 8.150 0.061 0.018 0.453 44 L N -2.776 118.514 121.223 0.113 0.000 2.529 44 L HA 0.045 4.470 4.340 0.141 0.000 0.223 44 L C 1.793 178.717 176.870 0.089 0.000 1.113 44 L CA 1.250 56.161 54.840 0.117 0.000 0.861 44 L CB -0.568 41.558 42.059 0.111 0.000 1.012 44 L HN -0.569 7.585 8.230 0.090 0.130 0.461 45 Q N 0.772 120.613 119.800 0.068 0.000 2.045 45 Q HA -0.190 4.180 4.340 0.050 0.000 0.206 45 Q C -1.034 174.998 176.000 0.052 0.000 0.991 45 Q CA 5.505 61.339 55.803 0.052 0.000 0.851 45 Q CB -2.048 26.713 28.738 0.039 0.000 0.911 45 Q HN -0.187 7.961 8.270 0.064 0.160 0.418 46 P HA -0.022 4.413 4.420 0.025 0.000 0.245 46 P C -0.582 176.748 177.300 0.050 0.000 1.212 46 P CA 1.665 64.787 63.100 0.036 0.000 0.774 46 P CB -0.484 31.233 31.700 0.028 0.000 0.999 47 I N -3.366 117.265 120.570 0.100 0.000 2.810 47 I HA -0.071 4.214 4.170 0.192 0.000 0.262 47 I C 2.006 178.289 176.117 0.276 0.000 1.131 47 I CA 0.231 61.656 61.300 0.208 0.000 1.453 47 I CB 0.699 38.817 38.000 0.196 0.000 1.161 47 I HN -0.190 7.914 8.210 0.097 0.164 0.444 48 L N 0.986 122.302 121.223 0.156 0.000 2.109 48 L HA -0.279 4.160 4.340 0.165 0.000 0.207 48 L C 2.242 179.169 176.870 0.094 0.000 1.086 48 L CA 3.498 58.415 54.840 0.128 0.000 0.760 48 L CB -0.684 41.424 42.059 0.081 0.000 0.910 48 L HN 0.865 9.047 8.230 0.117 0.118 0.437 49 A N -3.112 119.743 122.820 0.059 0.000 2.119 49 A HA -0.153 4.184 4.320 0.028 0.000 0.217 49 A C 0.576 178.158 177.584 -0.004 0.000 1.153 49 A CA 2.177 54.230 52.037 0.026 0.000 0.692 49 A CB -0.175 18.835 19.000 0.018 0.000 0.799 49 A HN -0.098 8.087 8.150 0.060 0.000 0.458 50 K N -3.949 116.436 120.400 -0.026 0.000 2.353 50 K HA -0.052 4.199 4.320 -0.115 0.000 0.195 50 K C 0.170 176.594 176.600 -0.294 0.000 1.031 50 K CA 0.797 56.992 56.287 -0.153 0.000 1.079 50 K CB 0.002 32.389 32.500 -0.188 0.000 0.857 50 K HN -0.040 8.117 8.250 0.023 0.106 0.535 51 H N -1.794 117.280 119.070 0.006 0.000 2.923 51 H HA 0.123 4.681 4.556 0.003 0.000 0.268 51 H C -0.421 174.912 175.328 0.007 0.000 1.148 51 H CA -0.788 55.264 56.048 0.006 0.000 1.146 51 H CB 0.843 30.610 29.762 0.008 0.000 1.607 51 H HN -0.668 7.471 8.280 0.093 0.197 0.566 52 G N -1.156 107.692 108.800 0.080 0.000 2.187 52 G HA2 -0.384 3.597 3.960 0.035 0.000 0.261 52 G HA3 -0.384 3.604 3.960 0.046 0.000 0.261 52 G C -0.499 174.438 174.900 0.061 0.000 1.000 52 G CA 1.100 46.232 45.100 0.054 0.000 0.718 52 G HN -0.436 7.830 8.290 0.045 0.052 0.519 53 L N -1.959 119.314 121.223 0.083 0.000 2.874 53 L HA 0.183 4.553 4.340 0.050 0.000 0.229 53 L C -1.771 175.130 176.870 0.051 0.000 1.200 53 L CA -0.799 54.079 54.840 0.064 0.000 0.976 53 L CB 1.197 43.297 42.059 0.068 0.000 1.887 53 L HN 0.007 8.171 8.230 0.115 0.135 0.543 54 S N -5.018 110.707 115.700 0.043 0.000 2.643 54 S HA 0.235 4.728 4.470 0.039 0.000 0.270 54 S C -0.053 174.567 174.600 0.033 0.000 1.166 54 S CA -0.792 57.429 58.200 0.035 0.000 0.815 54 S CB 2.345 65.561 63.200 0.027 0.000 1.139 54 S HN -0.308 8.026 8.310 0.040 0.000 0.472 55 L N 0.592 121.833 121.223 0.029 0.000 2.418 55 L HA -0.114 4.244 4.340 0.030 0.000 0.218 55 L C -0.192 176.690 176.870 0.021 0.000 1.125 55 L CA 1.905 56.761 54.840 0.026 0.000 0.835 55 L CB 0.074 42.148 42.059 0.024 0.000 0.953 55 L HN 0.450 8.696 8.230 0.027 0.000 0.454 56 D N -3.538 116.873 120.400 0.019 0.000 2.424 56 D HA 0.073 4.720 4.640 0.013 0.000 0.220 56 D C -0.346 175.963 176.300 0.015 0.000 1.150 56 D CA 0.173 54.181 54.000 0.014 0.000 0.831 56 D CB -0.131 40.676 40.800 0.012 0.000 0.981 56 D HN -0.096 8.252 8.370 0.020 0.035 0.500 57 Q N -1.790 118.021 119.800 0.019 0.000 2.548 57 Q HA 0.158 4.507 4.340 0.015 0.000 0.230 57 Q C 0.491 176.503 176.000 0.020 0.000 0.899 57 Q CA 0.495 56.309 55.803 0.019 0.000 0.936 57 Q CB 2.640 31.391 28.738 0.022 0.000 1.114 57 Q HN -0.557 7.546 8.270 0.022 0.180 0.606 58 V N -4.530 115.398 119.914 0.024 0.000 3.134 58 V HA 0.097 4.232 4.120 0.026 0.000 0.313 58 V C -0.943 175.170 176.094 0.032 0.000 1.069 58 V CA -1.789 60.528 62.300 0.027 0.000 1.048 58 V CB 1.542 33.381 31.823 0.025 0.000 1.119 58 V HN -0.663 7.543 8.190 0.026 0.000 0.461 59 V N 0.389 120.332 119.914 0.047 0.000 2.668 59 V HA 0.207 4.354 4.120 0.044 0.000 0.304 59 V C -1.913 174.242 176.094 0.102 0.000 1.071 59 V CA -1.693 60.644 62.300 0.061 0.000 0.894 59 V CB 3.235 35.087 31.823 0.049 0.000 1.008 59 V HN 0.011 8.233 8.190 0.053 0.000 0.425 60 L N 7.641 128.914 121.223 0.083 0.000 2.307 60 L HA 0.717 5.261 4.340 0.059 -0.168 0.282 60 L C -1.274 175.686 176.870 0.149 0.000 1.051 60 L CA -1.364 53.519 54.840 0.072 0.000 0.804 60 L CB 1.639 43.706 42.059 0.015 0.000 1.197 60 L HN 0.483 8.748 8.230 0.058 0.000 0.431 61 H N 0.930 119.989 119.070 -0.019 0.000 3.163 61 H HA 0.168 4.709 4.556 -0.026 0.000 0.298 61 H C -1.857 173.462 175.328 -0.015 0.000 1.187 61 H CA -1.084 54.953 56.048 -0.019 0.000 1.525 61 H CB 1.396 31.150 29.762 -0.013 0.000 2.172 61 H HN 0.205 8.446 8.280 -0.065 0.000 0.397 62 R N 3.638 124.071 120.500 -0.112 0.000 2.862 62 R HA -0.072 4.173 4.340 -0.159 0.000 0.267 62 R C -1.426 174.759 176.300 -0.192 0.000 0.995 62 R CA -0.230 55.786 56.100 -0.139 0.000 1.140 62 R CB -0.106 30.164 30.300 -0.050 0.000 1.031 62 R HN -0.253 8.007 8.270 -0.016 0.000 0.459 63 P HA -0.089 4.256 4.420 -0.126 0.000 0.275 63 P C -0.046 177.248 177.300 -0.010 0.000 1.276 63 P CA 0.029 63.075 63.100 -0.090 0.000 0.782 63 P CB -0.404 31.255 31.700 -0.067 0.000 0.851 64 G N 4.333 113.160 108.800 0.046 0.000 2.467 64 G HA2 -0.309 3.689 3.960 0.063 0.000 0.242 64 G HA3 -0.309 3.670 3.960 0.031 0.000 0.242 64 G C -1.103 173.838 174.900 0.068 0.000 1.127 64 G CA -0.079 45.054 45.100 0.055 0.000 0.924 64 G HN 0.194 8.538 8.290 0.090 0.000 0.499 65 E N -1.333 118.944 120.200 0.128 0.000 2.396 65 E HA 0.246 4.634 4.350 0.064 0.000 0.251 65 E C -0.363 176.273 176.600 0.058 0.000 0.949 65 E CA -1.039 55.425 56.400 0.107 0.000 0.834 65 E CB 2.715 32.517 29.700 0.169 0.000 1.309 65 E HN -0.234 8.250 8.360 0.207 0.000 0.405 66 K N -0.751 119.664 120.400 0.025 0.000 2.344 66 K HA 0.095 4.404 4.320 -0.017 0.000 0.200 66 K C -0.188 176.386 176.600 -0.044 0.000 1.132 66 K CA 0.974 57.255 56.287 -0.011 0.000 0.935 66 K CB 1.101 33.598 32.500 -0.006 0.000 1.089 66 K HN 0.098 8.367 8.250 0.031 0.000 0.496 67 Q N -0.366 119.417 119.800 -0.028 0.000 2.416 67 Q HA 0.365 4.658 4.340 -0.078 0.000 0.279 67 Q C -2.784 173.200 176.000 -0.026 0.000 1.101 67 Q CA -2.893 52.884 55.803 -0.045 0.000 0.830 67 Q CB 1.773 30.496 28.738 -0.025 0.000 1.402 67 Q HN -0.394 7.876 8.270 -0.001 0.000 0.445 68 P HA 0.003 4.548 4.420 0.084 -0.075 0.282 68 P C -0.905 176.414 177.300 0.032 0.000 1.262 68 P CA -0.393 62.718 63.100 0.019 0.000 0.773 68 P CB 0.719 32.415 31.700 -0.008 0.000 0.879 69 M N 2.281 121.914 119.600 0.056 0.000 2.245 69 M HA -0.202 4.285 4.480 0.012 0.000 0.312 69 M C -0.219 176.083 176.300 0.003 0.000 1.070 69 M CA 1.164 56.475 55.300 0.018 0.000 1.162 69 M CB 0.752 33.354 32.600 0.002 0.000 1.448 69 M HN -0.219 8.135 8.290 0.107 0.000 0.446 70 D N 0.897 121.291 120.400 -0.010 0.000 2.280 70 D HA 0.112 4.748 4.640 -0.006 0.000 0.243 70 D C 0.683 176.970 176.300 -0.022 0.000 1.129 70 D CA -0.367 53.626 54.000 -0.012 0.000 0.848 70 D CB 0.064 40.857 40.800 -0.012 0.000 1.107 70 D HN 0.037 8.399 8.370 -0.013 0.000 0.471 71 L N 3.941 125.154 121.223 -0.016 0.000 2.141 71 L HA -0.365 3.952 4.340 -0.038 0.000 0.209 71 L C 1.509 178.366 176.870 -0.021 0.000 1.094 71 L CA 3.465 58.292 54.840 -0.022 0.000 0.763 71 L CB -0.425 41.630 42.059 -0.006 0.000 0.908 71 L HN 0.534 8.759 8.230 -0.008 0.000 0.437 72 E N -3.348 116.844 120.200 -0.013 0.000 2.253 72 E HA -0.373 4.152 4.350 -0.006 -0.178 0.202 72 E C 0.260 176.850 176.600 -0.017 0.000 1.014 72 E CA 1.897 58.291 56.400 -0.011 0.000 0.823 72 E CB -0.908 28.788 29.700 -0.008 0.000 0.736 72 E HN 0.346 8.690 8.360 -0.010 0.011 0.478 73 N N 1.636 120.321 118.700 -0.026 0.000 2.508 73 N HA 0.135 4.860 4.740 -0.025 0.000 0.264 73 N C -2.200 173.285 175.510 -0.041 0.000 1.216 73 N CA -1.784 51.246 53.050 -0.033 0.000 0.943 73 N CB -0.716 37.745 38.487 -0.044 0.000 1.113 73 N HN -0.630 7.582 8.380 -0.028 0.151 0.447 74 P HA 0.169 4.759 4.420 -0.025 -0.186 0.275 74 P C 1.152 178.416 177.300 -0.060 0.000 1.227 74 P CA -0.920 62.160 63.100 -0.032 0.000 0.781 74 P CB 0.792 32.482 31.700 -0.017 0.000 0.906 75 V N 0.736 120.614 119.914 -0.059 0.000 2.828 75 V HA -0.315 3.663 4.120 -0.237 0.000 0.260 75 V C 1.612 177.666 176.094 -0.068 0.000 1.101 75 V CA 2.091 64.322 62.300 -0.114 0.000 1.123 75 V CB -1.253 30.561 31.823 -0.015 0.000 0.704 75 V HN -0.095 8.080 8.190 -0.025 0.000 0.493 76 S N 0.172 115.858 115.700 -0.024 0.000 2.469 76 S HA -0.282 4.196 4.470 0.013 0.000 0.238 76 S C 1.048 175.634 174.600 -0.025 0.000 0.998 76 S CA 2.530 60.725 58.200 -0.007 0.000 0.957 76 S CB -0.472 62.728 63.200 0.000 0.000 0.764 76 S HN -0.524 7.731 8.310 -0.017 0.045 0.514 77 S N -1.367 114.302 115.700 -0.052 0.000 2.524 77 S HA 0.152 4.601 4.470 -0.036 0.000 0.215 77 S C -0.516 174.034 174.600 -0.085 0.000 0.986 77 S CA 1.094 59.262 58.200 -0.055 0.000 0.911 77 S CB 1.701 64.871 63.200 -0.051 0.000 0.805 77 S HN 0.095 8.186 8.310 -0.067 0.180 0.501 78 V N -3.751 116.080 119.914 -0.137 0.000 2.988 78 V HA 0.228 4.259 4.120 -0.149 0.000 0.356 78 V C -1.979 174.019 176.094 -0.159 0.000 1.380 78 V CA -2.345 59.826 62.300 -0.215 0.000 1.184 78 V CB -1.289 30.291 31.823 -0.406 0.000 1.204 78 V HN -0.236 7.653 8.190 -0.139 0.218 0.530 79 A N 0.361 123.161 122.820 -0.033 0.000 3.047 79 A HA 0.291 4.805 4.320 0.156 -0.100 0.337 79 A C -1.114 176.500 177.584 0.050 0.000 1.143 79 A CA -0.522 51.556 52.037 0.070 0.000 0.905 79 A CB -1.425 17.628 19.000 0.089 0.000 1.088 79 A HN -0.428 7.639 8.150 -0.035 0.062 0.488 80 S N 1.092 116.819 115.700 0.045 0.000 5.433 80 S HA 0.011 4.501 4.470 0.034 0.000 0.146 80 S C -0.203 174.416 174.600 0.031 0.000 1.105 80 S CA 0.452 58.670 58.200 0.030 0.000 1.385 80 S CB 1.259 64.466 63.200 0.010 0.000 1.966 80 S HN 0.103 8.443 8.310 0.050 0.000 0.575 81 Q N 1.504 121.316 119.800 0.019 0.000 2.166 81 Q HA 0.218 4.569 4.340 0.019 0.000 0.226 81 Q C -0.771 175.248 176.000 0.033 0.000 0.989 81 Q CA -0.323 55.490 55.803 0.016 0.000 0.966 81 Q CB 1.318 30.055 28.738 -0.002 0.000 1.173 81 Q HN 0.137 8.410 8.270 0.005 0.000 0.509 82 T N 1.703 116.270 114.554 0.022 0.000 2.806 82 T HA 0.037 4.433 4.350 0.077 0.000 0.290 82 T C -0.231 174.470 174.700 0.002 0.000 0.966 82 T CA 0.321 62.441 62.100 0.033 0.000 1.060 82 T CB 0.383 69.262 68.868 0.019 0.000 0.927 82 T HN 0.003 8.249 8.240 0.009 0.000 0.485 83 L N 5.713 126.949 121.223 0.021 0.000 2.448 83 L HA 0.264 4.556 4.340 -0.079 0.000 0.258 83 L C -1.061 175.768 176.870 -0.067 0.000 1.104 83 L CA -0.745 54.072 54.840 -0.040 0.000 0.800 83 L CB 1.101 43.137 42.059 -0.038 0.000 1.241 83 L HN 0.266 8.551 8.230 0.092 0.000 0.472 84 V N -2.594 117.226 119.914 -0.156 0.000 2.735 84 V HA 0.165 4.407 4.120 -0.101 -0.183 0.310 84 V C -1.955 174.065 176.094 -0.124 0.000 1.061 84 V CA -1.454 60.736 62.300 -0.184 0.000 0.913 84 V CB 3.016 34.631 31.823 -0.347 0.000 1.005 84 V HN -0.303 7.765 8.190 -0.205 0.000 0.428 85 L N 4.869 126.066 121.223 -0.043 0.000 2.313 85 L HA 0.523 5.046 4.340 0.030 -0.165 0.283 85 L C -1.288 175.609 176.870 0.044 0.000 1.013 85 L CA -1.264 53.582 54.840 0.010 0.000 0.816 85 L CB 3.003 45.062 42.059 0.000 0.000 1.236 85 L HN 0.948 9.043 8.230 -0.040 0.111 0.419 86 D N 7.867 128.322 120.400 0.092 0.000 2.485 86 D HA 0.286 4.975 4.640 0.082 0.000 0.256 86 D C -0.477 175.853 176.300 0.050 0.000 1.141 86 D CA -1.913 52.142 54.000 0.093 0.000 0.942 86 D CB 0.686 41.567 40.800 0.136 0.000 1.003 86 D HN 0.380 8.815 8.370 0.107 0.000 0.507 87 T N 2.143 116.716 114.554 0.031 0.000 2.855 87 T HA -0.002 4.360 4.350 0.020 0.000 0.322 87 T C -1.332 173.380 174.700 0.019 0.000 1.088 87 T CA -1.440 60.671 62.100 0.020 0.000 1.104 87 T CB -0.238 68.636 68.868 0.011 0.000 0.996 87 T HN -0.538 7.718 8.240 0.027 0.000 0.549 88 P HA 0.339 4.766 4.420 0.011 0.000 0.274 88 P C -1.708 175.599 177.300 0.011 0.000 1.237 88 P CA -1.943 61.164 63.100 0.012 0.000 0.793 88 P CB -0.751 30.956 31.700 0.012 0.000 0.977 89 P HA 0.100 4.525 4.420 0.008 0.000 0.225 89 P C -1.692 175.612 177.300 0.007 0.000 1.768 89 P CA -0.078 63.027 63.100 0.007 0.000 0.943 89 P CB -1.575 30.129 31.700 0.005 0.000 1.936 90 D N 0.004 120.409 120.400 0.009 0.000 2.383 90 D HA -0.021 4.624 4.640 0.008 0.000 0.186 90 D C -2.222 174.085 176.300 0.011 0.000 1.030 90 D CA 0.367 54.372 54.000 0.009 0.000 0.880 90 D CB 2.420 43.224 40.800 0.008 0.000 3.531 90 D HN -0.146 8.149 8.370 0.010 0.081 0.473 91 A N 3.113 125.940 122.820 0.012 0.000 2.500 91 A HA 0.189 4.519 4.320 0.016 0.000 0.291 91 A C -1.459 176.134 177.584 0.014 0.000 1.048 91 A CA 0.280 52.326 52.037 0.015 0.000 0.791 91 A CB 2.890 21.900 19.000 0.016 0.000 1.309 91 A HN 0.055 8.211 8.150 0.011 0.000 0.397 92 K N 3.422 123.830 120.400 0.015 0.000 2.309 92 K HA 0.094 4.421 4.320 0.012 0.000 0.210 92 K C 0.120 176.729 176.600 0.015 0.000 1.114 92 K CA 0.876 57.171 56.287 0.013 0.000 0.912 92 K CB 0.615 33.122 32.500 0.011 0.000 1.198 92 K HN 0.337 8.597 8.250 0.015 0.000 0.471 93 M N 1.909 121.519 119.600 0.017 0.000 2.618 93 M HA 0.049 4.538 4.480 0.015 0.000 0.322 93 M C -1.559 174.758 176.300 0.027 0.000 1.471 93 M CA 0.234 55.545 55.300 0.018 0.000 1.450 93 M CB -0.558 32.052 32.600 0.016 0.000 1.444 93 M HN -0.160 8.140 8.290 0.016 0.000 0.471 94 S N -0.091 115.626 115.700 0.028 0.000 2.595 94 S HA 0.235 4.736 4.470 0.051 0.000 0.270 94 S C -1.353 173.270 174.600 0.038 0.000 1.145 94 S CA -0.765 57.460 58.200 0.042 0.000 0.825 94 S CB 1.953 65.180 63.200 0.046 0.000 1.107 94 S HN -0.353 7.971 8.310 0.023 0.000 0.461 95 E N 2.523 122.755 120.200 0.054 0.000 2.383 95 E HA 0.006 4.373 4.350 0.029 0.000 0.264 95 E C 0.401 177.022 176.600 0.036 0.000 1.050 95 E CA 0.569 56.995 56.400 0.043 0.000 0.896 95 E CB 0.444 30.178 29.700 0.057 0.000 0.982 95 E HN 0.228 8.637 8.360 0.081 0.000 0.424 96 A N 2.647 125.482 122.820 0.025 0.000 6.560 96 A HA -0.254 4.075 4.320 0.015 0.000 0.337 96 A C -1.548 176.046 177.584 0.016 0.000 1.915 96 A CA 0.762 52.810 52.037 0.019 0.000 0.634 96 A CB 0.326 19.337 19.000 0.020 0.000 1.742 96 A HN 0.116 8.278 8.150 0.021 0.000 0.412 97 R N -0.776 119.732 120.500 0.012 0.000 2.745 97 R HA 0.240 4.587 4.340 0.012 0.000 0.290 97 R C -1.557 174.748 176.300 0.008 0.000 1.260 97 R CA 0.453 56.559 56.100 0.011 0.000 1.045 97 R CB 1.307 31.613 30.300 0.010 0.000 1.257 97 R HN 0.184 8.460 8.270 0.011 0.000 0.400 98 S N 4.295 120.000 115.700 0.008 0.000 2.446 98 S HA 0.183 4.656 4.470 0.006 0.000 0.230 98 S C -1.543 173.060 174.600 0.006 0.000 1.051 98 S CA 0.144 58.348 58.200 0.006 0.000 1.113 98 S CB 0.307 63.510 63.200 0.005 0.000 1.184 98 S HN 0.125 8.440 8.310 0.008 0.000 0.435 99 S N 4.123 119.826 115.700 0.006 0.000 2.556 99 S HA 0.371 4.844 4.470 0.005 0.000 0.271 99 S C -0.604 173.999 174.600 0.005 0.000 1.135 99 S CA -0.221 57.983 58.200 0.006 0.000 0.858 99 S CB 2.061 65.264 63.200 0.006 0.000 1.114 99 S HN -0.092 8.221 8.310 0.006 0.000 0.468 100 G N 1.855 110.658 108.800 0.005 0.000 2.574 100 G HA2 0.483 4.446 3.960 0.004 0.000 0.299 100 G HA3 0.483 4.446 3.960 0.004 0.000 0.299 100 G C -2.271 172.632 174.900 0.004 0.000 1.298 100 G CA -0.457 44.646 45.100 0.004 0.000 0.952 100 G HN 0.160 8.453 8.290 0.005 0.000 0.477 101 P HA 0.519 4.941 4.420 0.004 0.000 0.279 101 P C -1.158 176.144 177.300 0.003 0.000 1.282 101 P CA -0.402 62.700 63.100 0.004 0.000 0.788 101 P CB 1.644 33.346 31.700 0.003 0.000 1.139 102 S N -1.761 113.941 115.700 0.003 0.000 2.587 102 S HA 0.352 4.823 4.470 0.003 0.000 0.269 102 S C -1.665 172.937 174.600 0.002 0.000 1.154 102 S CA -0.380 57.821 58.200 0.003 0.000 0.824 102 S CB 1.195 64.397 63.200 0.003 0.000 1.118 102 S HN 0.566 8.878 8.310 0.003 0.000 0.462 103 S N 1.003 116.705 115.700 0.002 0.000 2.636 103 S HA 0.703 5.174 4.470 0.002 0.000 0.268 103 S C -1.153 173.448 174.600 0.002 0.000 1.159 103 S CA -0.597 57.605 58.200 0.002 0.000 0.815 103 S CB 2.310 65.511 63.200 0.002 0.000 1.130 103 S HN 0.549 8.860 8.310 0.002 0.000 0.471 104 G N 0.000 108.801 108.800 0.001 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 104 G CA 0.000 45.101 45.100 0.001 0.000 0.502 104 G HN 0.000 8.291 8.290 0.001 0.000 0.925