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 2cu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDVR VKFEHRGEKR ILQFPRPVKL EDLRSKAKIA FGQSMDLHYT DATA SEQUENCE NNELVIPLTT QDDLDKAVEL LDRSIHMKSL KILLVINGST QATNLEPSGP DATA SEQUENCE SSG 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 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 3.225 118.925 115.700 -0.000 0.000 2.422 2 S HA 0.246 4.718 4.470 0.003 0.000 0.298 2 S C 0.292 174.894 174.600 0.002 0.000 1.118 2 S CA -0.476 57.725 58.200 0.001 0.000 1.083 2 S CB 1.271 64.470 63.200 -0.002 0.000 0.971 2 S HN -0.037 8.272 8.310 -0.002 0.000 0.478 3 S N 4.916 120.619 115.700 0.004 0.000 3.024 3 S HA -0.010 4.461 4.470 0.003 0.000 0.316 3 S C 0.036 174.638 174.600 0.003 0.000 1.197 3 S CA 0.191 58.393 58.200 0.004 0.000 1.097 3 S CB -0.892 62.312 63.200 0.006 0.000 1.471 3 S HN 0.622 8.936 8.310 0.006 0.000 0.543 4 G N 4.612 113.413 108.800 0.001 0.000 2.422 4 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.607 4 G HA3 -0.253 3.707 3.960 0.001 0.000 0.607 4 G C -1.877 173.023 174.900 -0.001 0.000 1.270 4 G CA -0.802 44.298 45.100 0.000 0.000 0.992 4 G HN -0.390 7.881 8.290 0.001 0.020 0.499 5 S N -0.675 115.024 115.700 -0.001 0.000 2.573 5 S HA -0.075 4.393 4.470 -0.003 0.000 0.277 5 S C 0.250 174.849 174.600 -0.003 0.000 1.346 5 S CA 0.057 58.256 58.200 -0.002 0.000 1.034 5 S CB 1.001 64.200 63.200 -0.003 0.000 0.879 5 S HN -0.164 8.145 8.310 -0.001 0.000 0.528 6 S N 1.847 117.545 115.700 -0.004 0.000 2.560 6 S HA -0.190 4.277 4.470 -0.005 0.000 0.323 6 S C -0.217 174.380 174.600 -0.005 0.000 1.191 6 S CA 1.051 59.247 58.200 -0.005 0.000 1.231 6 S CB -0.557 62.639 63.200 -0.007 0.000 1.224 6 S HN 0.242 8.549 8.310 -0.004 0.000 0.545 7 G N 7.149 115.947 108.800 -0.003 0.000 2.975 7 G HA2 0.358 4.315 3.960 -0.005 0.000 0.299 7 G HA3 0.358 4.317 3.960 -0.002 0.000 0.299 7 G C -2.435 172.467 174.900 0.003 0.000 1.587 7 G CA -0.232 44.866 45.100 -0.002 0.000 1.052 7 G HN -0.370 7.919 8.290 -0.002 0.000 0.545 8 D N 4.193 124.594 120.400 0.002 0.000 2.466 8 D HA 0.054 4.709 4.640 0.025 0.000 0.262 8 D C -0.751 175.561 176.300 0.021 0.000 1.177 8 D CA -0.587 53.421 54.000 0.013 0.000 1.035 8 D CB 1.979 42.776 40.800 -0.005 0.000 1.105 8 D HN -0.137 8.231 8.370 -0.004 0.000 0.551 9 V N 0.048 119.994 119.914 0.053 0.000 2.304 9 V HA 0.165 4.295 4.120 0.016 0.000 0.278 9 V C -0.558 175.574 176.094 0.062 0.000 1.018 9 V CA -1.675 60.654 62.300 0.048 0.000 0.814 9 V CB 0.503 32.356 31.823 0.050 0.000 1.021 9 V HN -0.106 8.025 8.190 0.085 0.111 0.440 10 R N 8.730 129.239 120.500 0.015 0.000 2.399 10 R HA 0.040 4.591 4.340 0.000 -0.212 0.324 10 R C -1.168 175.117 176.300 -0.025 0.000 1.030 10 R CA 0.349 56.447 56.100 -0.003 0.000 0.984 10 R CB -0.043 30.248 30.300 -0.015 0.000 0.961 10 R HN 0.448 8.720 8.270 0.002 0.000 0.433 11 V N 7.344 127.231 119.914 -0.045 0.000 2.313 11 V HA 0.166 4.197 4.120 -0.149 0.000 0.278 11 V C -1.099 174.792 176.094 -0.337 0.000 1.017 11 V CA -1.844 60.344 62.300 -0.187 0.000 0.823 11 V CB 0.369 32.051 31.823 -0.235 0.000 1.010 11 V HN 0.005 8.195 8.190 -0.000 0.000 0.443 12 K N 8.447 128.716 120.400 -0.218 0.000 2.258 12 K HA 0.087 4.442 4.320 -0.109 -0.100 0.284 12 K C -1.453 175.077 176.600 -0.116 0.000 1.051 12 K CA -0.353 55.856 56.287 -0.130 0.000 0.923 12 K CB 0.983 33.476 32.500 -0.012 0.000 1.046 12 K HN -0.122 8.045 8.250 -0.139 0.000 0.474 13 F N 4.637 124.673 119.950 0.143 0.000 2.403 13 F HA 0.175 4.770 4.527 0.113 0.000 0.326 13 F C -0.618 175.270 175.800 0.147 0.000 1.081 13 F CA -1.067 57.021 58.000 0.147 0.000 1.041 13 F CB 2.788 41.910 39.000 0.204 0.000 1.234 13 F HN 0.560 8.817 8.300 0.136 0.125 0.503 14 E N -0.172 120.237 120.200 0.349 0.000 2.287 14 E HA 0.475 5.221 4.350 0.257 -0.242 0.274 14 E C -1.898 174.785 176.600 0.137 0.000 0.896 14 E CA -1.023 55.509 56.400 0.220 0.000 0.788 14 E CB 3.325 33.109 29.700 0.139 0.000 1.244 14 E HN 0.204 8.780 8.360 0.359 0.000 0.408 15 H N 5.091 124.218 119.070 0.096 0.000 3.013 15 H HA 0.458 4.984 4.556 -0.050 0.000 0.326 15 H C -0.674 174.701 175.328 0.078 0.000 0.973 15 H CA -0.550 55.508 56.048 0.017 0.000 1.369 15 H CB 2.712 32.414 29.762 -0.100 0.000 1.598 15 H HN 0.814 9.158 8.280 0.317 0.126 0.518 16 R N 4.621 125.183 120.500 0.103 0.000 3.225 16 R HA -0.418 3.949 4.340 0.044 0.000 0.245 16 R C -0.402 175.975 176.300 0.128 0.000 0.928 16 R CA 0.702 56.874 56.100 0.120 0.000 0.632 16 R CB -1.619 28.798 30.300 0.195 0.000 1.038 16 R HN 0.851 9.061 8.270 -0.100 0.000 0.461 17 G N -4.276 104.587 108.800 0.105 0.000 2.363 17 G HA2 -0.379 3.628 3.960 0.078 0.000 0.238 17 G HA3 -0.379 3.632 3.960 0.084 0.000 0.238 17 G C -0.561 174.416 174.900 0.130 0.000 1.062 17 G CA -0.121 45.038 45.100 0.098 0.000 0.629 17 G HN -0.053 8.287 8.290 0.084 0.000 0.514 18 E N 2.188 122.499 120.200 0.186 0.000 2.422 18 E HA 0.076 4.514 4.350 0.147 0.000 0.260 18 E C -0.813 175.945 176.600 0.264 0.000 1.108 18 E CA -0.292 56.239 56.400 0.217 0.000 0.943 18 E CB 0.676 30.552 29.700 0.292 0.000 0.961 18 E HN -0.068 8.226 8.360 0.209 0.192 0.443 19 K N 0.762 121.303 120.400 0.235 0.000 2.469 19 K HA 0.526 5.251 4.320 0.319 -0.214 0.254 19 K C -0.431 176.331 176.600 0.270 0.000 0.939 19 K CA -1.249 55.191 56.287 0.255 0.000 0.812 19 K CB 3.347 35.943 32.500 0.160 0.000 1.301 19 K HN 0.186 8.538 8.250 0.170 0.000 0.433 20 R N 1.627 122.344 120.500 0.362 0.000 2.512 20 R HA 0.248 4.714 4.340 0.210 0.000 0.291 20 R C -1.890 174.584 176.300 0.290 0.000 1.097 20 R CA -1.306 55.009 56.100 0.357 0.000 0.940 20 R CB 2.486 33.128 30.300 0.570 0.000 1.198 20 R HN 0.098 8.506 8.270 0.398 0.101 0.429 21 I N 4.469 125.123 120.570 0.140 0.000 2.440 21 I HA 0.328 4.656 4.170 -0.028 -0.175 0.294 21 I C -0.238 175.901 176.117 0.036 0.000 0.995 21 I CA -1.351 59.972 61.300 0.038 0.000 1.306 21 I CB 0.667 38.677 38.000 0.016 0.000 1.407 21 I HN 0.307 8.589 8.210 0.120 0.000 0.501 22 L N 6.560 127.767 121.223 -0.026 0.000 2.303 22 L HA 0.444 4.744 4.340 -0.066 0.000 0.256 22 L C -1.635 175.159 176.870 -0.127 0.000 1.034 22 L CA -1.179 53.631 54.840 -0.050 0.000 0.832 22 L CB 4.130 46.269 42.059 0.134 0.000 1.403 22 L HN 0.183 8.363 8.230 -0.084 0.000 0.419 23 Q N -1.412 118.163 119.800 -0.374 0.000 2.275 23 Q HA 0.339 4.765 4.340 -0.089 -0.139 0.266 23 Q C -1.676 174.006 176.000 -0.530 0.000 1.002 23 Q CA -0.848 54.787 55.803 -0.280 0.000 0.761 23 Q CB 2.124 30.755 28.738 -0.179 0.000 1.255 23 Q HN 0.081 8.007 8.270 -0.574 0.000 0.446 24 F N 2.781 122.718 119.950 -0.023 0.000 2.496 24 F HA 0.389 4.914 4.527 -0.003 0.000 0.341 24 F C -2.354 173.435 175.800 -0.019 0.000 1.134 24 F CA -2.819 55.173 58.000 -0.014 0.000 0.968 24 F CB 2.200 41.191 39.000 -0.014 0.000 1.205 24 F HN -0.358 8.051 8.300 0.182 0.000 0.436 25 P HA 0.010 4.456 4.420 0.043 0.000 0.269 25 P C -0.379 176.962 177.300 0.068 0.000 1.252 25 P CA -0.547 62.590 63.100 0.061 0.000 0.780 25 P CB -0.054 31.663 31.700 0.029 0.000 0.829 26 R N 5.450 125.979 120.500 0.048 0.000 2.678 26 R HA -0.089 4.397 4.340 0.033 -0.127 0.264 26 R C -1.228 175.086 176.300 0.023 0.000 0.995 26 R CA -0.282 55.836 56.100 0.029 0.000 1.098 26 R CB -0.651 29.655 30.300 0.011 0.000 0.949 26 R HN -0.021 8.274 8.270 0.042 0.000 0.422 27 P HA 0.058 4.477 4.420 -0.001 0.000 0.271 27 P C -1.269 176.039 177.300 0.014 0.000 1.220 27 P CA -0.518 62.586 63.100 0.007 0.000 0.768 27 P CB 0.216 31.916 31.700 -0.000 0.000 0.848 28 V N 2.961 122.873 119.914 -0.004 0.000 2.686 28 V HA -0.104 4.038 4.120 0.037 0.000 0.295 28 V C -0.035 176.023 176.094 -0.060 0.000 1.055 28 V CA -0.040 62.247 62.300 -0.022 0.000 1.050 28 V CB 0.479 32.256 31.823 -0.076 0.000 0.984 28 V HN 0.060 8.240 8.190 -0.017 0.000 0.482 29 K N 4.063 124.419 120.400 -0.073 0.000 2.244 29 K HA 0.231 4.514 4.320 -0.061 0.000 0.260 29 K C 0.175 176.694 176.600 -0.135 0.000 0.951 29 K CA -2.032 54.212 56.287 -0.072 0.000 0.826 29 K CB 1.832 34.324 32.500 -0.015 0.000 1.108 29 K HN -0.040 8.173 8.250 -0.062 0.000 0.433 30 L N 7.524 128.681 121.223 -0.110 0.000 2.013 30 L HA -0.394 3.853 4.340 -0.156 0.000 0.212 30 L C 0.867 177.685 176.870 -0.088 0.000 1.073 30 L CA 3.838 58.610 54.840 -0.113 0.000 0.753 30 L CB -0.242 41.772 42.059 -0.075 0.000 0.890 30 L HN 0.822 9.002 8.230 -0.084 0.000 0.432 31 E N -3.457 116.714 120.200 -0.048 0.000 2.118 31 E HA -0.405 3.938 4.350 -0.011 0.000 0.195 31 E C 1.785 178.388 176.600 0.004 0.000 0.992 31 E CA 3.485 59.876 56.400 -0.015 0.000 0.804 31 E CB -1.296 28.405 29.700 0.002 0.000 0.741 31 E HN 0.414 8.748 8.360 -0.043 0.000 0.458 32 D N 0.771 121.168 120.400 -0.005 0.000 2.097 32 D HA -0.273 4.465 4.640 0.164 0.000 0.195 32 D C 2.329 178.660 176.300 0.052 0.000 0.989 32 D CA 3.804 57.860 54.000 0.093 0.000 0.827 32 D CB -0.374 40.520 40.800 0.157 0.000 0.966 32 D HN -0.828 7.419 8.370 -0.031 0.105 0.456 33 L N -1.226 119.781 121.223 -0.360 0.000 2.013 33 L HA -0.489 3.387 4.340 -0.773 0.000 0.212 33 L C 2.107 179.039 176.870 0.103 0.000 1.073 33 L CA 3.727 58.342 54.840 -0.374 0.000 0.753 33 L CB -0.234 41.600 42.059 -0.375 0.000 0.890 33 L HN -0.341 7.652 8.230 -0.394 0.000 0.432 34 R N -2.394 118.124 120.500 0.030 0.000 2.070 34 R HA -0.438 3.899 4.340 -0.005 0.000 0.233 34 R C 2.474 178.807 176.300 0.055 0.000 1.137 34 R CA 3.633 59.748 56.100 0.025 0.000 0.945 34 R CB -0.330 29.971 30.300 0.002 0.000 0.845 34 R HN -0.422 7.832 8.270 -0.027 0.000 0.430 35 S N -0.703 115.046 115.700 0.081 0.000 2.389 35 S HA -0.448 4.060 4.470 0.064 0.000 0.229 35 S C 2.114 176.794 174.600 0.134 0.000 1.048 35 S CA 3.524 61.782 58.200 0.097 0.000 1.117 35 S CB -0.219 63.047 63.200 0.110 0.000 1.020 35 S HN 0.268 8.618 8.310 0.067 0.000 0.430 36 K N -0.422 120.119 120.400 0.235 0.000 1.987 36 K HA -0.377 4.058 4.320 0.191 0.000 0.216 36 K C 2.164 178.894 176.600 0.217 0.000 1.051 36 K CA 2.693 59.141 56.287 0.269 0.000 0.942 36 K CB -0.547 32.232 32.500 0.465 0.000 0.722 36 K HN -0.416 8.014 8.250 0.300 0.000 0.444 37 A N -1.248 121.687 122.820 0.190 0.000 2.009 37 A HA -0.335 3.985 4.320 0.000 0.000 0.222 37 A C 2.320 179.899 177.584 -0.008 0.000 1.175 37 A CA 3.178 55.150 52.037 -0.107 0.000 0.651 37 A CB -1.054 17.499 19.000 -0.744 0.000 0.815 37 A HN -0.304 8.030 8.150 0.306 0.000 0.459 38 K N -1.940 118.469 120.400 0.014 0.000 2.103 38 K HA -0.133 4.357 4.320 0.001 -0.169 0.204 38 K C 2.470 179.115 176.600 0.075 0.000 1.052 38 K CA 2.495 58.798 56.287 0.028 0.000 0.945 38 K CB 0.143 32.654 32.500 0.018 0.000 0.722 38 K HN -0.015 8.120 8.250 0.031 0.134 0.443 39 I N -0.673 119.949 120.570 0.087 0.000 2.406 39 I HA -0.391 3.812 4.170 0.055 0.000 0.249 39 I C 1.128 177.290 176.117 0.075 0.000 1.122 39 I CA 2.520 63.864 61.300 0.073 0.000 1.431 39 I CB 0.068 38.109 38.000 0.068 0.000 1.087 39 I HN -0.064 8.087 8.210 0.097 0.117 0.424 40 A N -0.788 122.103 122.820 0.119 0.000 1.877 40 A HA -0.228 4.102 4.320 0.016 0.000 0.216 40 A C 1.491 179.061 177.584 -0.023 0.000 1.186 40 A CA 2.809 54.890 52.037 0.073 0.000 0.620 40 A CB -0.104 18.997 19.000 0.168 0.000 0.822 40 A HN 0.111 8.248 8.150 0.155 0.106 0.443 41 F N -4.589 115.328 119.950 -0.056 0.000 2.317 41 F HA -0.124 4.353 4.527 -0.084 0.000 0.293 41 F C 1.346 177.101 175.800 -0.076 0.000 1.085 41 F CA 1.168 59.114 58.000 -0.091 0.000 1.390 41 F CB 0.929 39.834 39.000 -0.158 0.000 1.077 41 F HN -0.632 7.928 8.300 0.434 0.000 0.517 42 G N -2.501 106.377 108.800 0.130 0.000 2.130 42 G HA2 -0.363 3.693 3.960 0.048 0.000 0.216 42 G HA3 -0.363 3.619 3.960 0.037 0.000 0.216 42 G C -1.203 173.724 174.900 0.045 0.000 0.999 42 G CA -0.011 45.125 45.100 0.059 0.000 0.686 42 G HN -0.100 8.172 8.290 0.159 0.113 0.515 43 Q N -1.795 118.033 119.800 0.047 0.000 2.416 43 Q HA 0.257 4.604 4.340 0.011 0.000 0.281 43 Q C -1.254 174.737 176.000 -0.015 0.000 1.067 43 Q CA -2.116 53.693 55.803 0.011 0.000 0.809 43 Q CB 4.416 33.154 28.738 0.001 0.000 1.418 43 Q HN -0.710 7.605 8.270 0.076 0.000 0.411 44 S N 1.998 117.691 115.700 -0.013 0.000 2.455 44 S HA 0.026 4.481 4.470 -0.026 0.000 0.278 44 S C -0.464 174.116 174.600 -0.033 0.000 1.216 44 S CA 0.519 58.707 58.200 -0.021 0.000 1.055 44 S CB -0.089 63.107 63.200 -0.008 0.000 0.939 44 S HN 0.404 8.712 8.310 -0.004 0.000 0.494 45 M N 2.675 122.237 119.600 -0.063 0.000 2.501 45 M HA 0.486 5.041 4.480 -0.045 -0.102 0.293 45 M C -1.764 174.496 176.300 -0.066 0.000 1.192 45 M CA -0.815 54.441 55.300 -0.074 0.000 0.886 45 M CB 4.015 36.543 32.600 -0.120 0.000 1.710 45 M HN -0.177 8.068 8.290 -0.076 0.000 0.457 46 D N 0.018 120.400 120.400 -0.029 0.000 2.358 46 D HA 0.118 4.790 4.640 0.053 0.000 0.244 46 D C -1.224 175.142 176.300 0.111 0.000 1.163 46 D CA 1.689 55.730 54.000 0.068 0.000 0.945 46 D CB 2.380 43.294 40.800 0.191 0.000 1.152 46 D HN 0.175 8.515 8.370 -0.051 0.000 0.451 47 L N 0.206 121.547 121.223 0.197 0.000 2.318 47 L HA 0.251 4.712 4.340 0.201 0.000 0.277 47 L C -1.883 175.165 176.870 0.297 0.000 1.008 47 L CA -0.457 54.517 54.840 0.222 0.000 0.846 47 L CB 0.460 42.613 42.059 0.158 0.000 1.220 47 L HN 0.558 8.883 8.230 0.158 0.000 0.423 48 H N 4.916 124.041 119.070 0.092 0.000 2.595 48 H HA 0.367 4.990 4.556 0.111 0.000 0.313 48 H C -0.764 174.647 175.328 0.139 0.000 1.023 48 H CA -1.619 54.483 56.048 0.090 0.000 1.218 48 H CB 0.506 30.276 29.762 0.014 0.000 1.403 48 H HN 0.150 8.546 8.280 0.369 0.105 0.477 49 Y N 4.196 124.540 120.300 0.073 0.000 2.360 49 Y HA 0.773 5.532 4.550 0.073 -0.165 0.337 49 Y C -1.470 174.451 175.900 0.035 0.000 1.039 49 Y CA -3.049 55.083 58.100 0.052 0.000 1.109 49 Y CB 2.060 40.532 38.460 0.021 0.000 1.201 49 Y HN 0.103 8.595 8.280 0.353 0.000 0.458 50 T N 2.925 117.372 114.554 -0.179 0.000 2.744 50 T HA 0.233 4.454 4.350 -0.390 -0.105 0.291 50 T C -0.375 174.203 174.700 -0.204 0.000 0.957 50 T CA -1.777 60.169 62.100 -0.256 0.000 1.002 50 T CB 1.408 70.227 68.868 -0.082 0.000 0.919 50 T HN -0.313 7.946 8.240 0.032 0.000 0.468 51 N N 5.957 124.482 118.700 -0.293 0.000 2.051 51 N HA -0.352 4.431 4.740 0.072 0.000 0.192 51 N C -0.900 174.622 175.510 0.020 0.000 1.049 51 N CA 3.021 56.033 53.050 -0.063 0.000 0.845 51 N CB 0.533 38.984 38.487 -0.060 0.000 1.031 51 N HN 0.180 8.313 8.380 -0.411 0.000 0.425 52 N N -2.360 116.332 118.700 -0.014 0.000 3.233 52 N HA 0.026 4.791 4.740 0.041 0.000 0.244 52 N C -0.271 175.231 175.510 -0.014 0.000 1.007 52 N CA 1.048 54.103 53.050 0.009 0.000 1.103 52 N CB 1.743 40.233 38.487 0.005 0.000 1.573 52 N HN -0.034 8.311 8.380 -0.057 0.000 0.694 53 E N -1.900 118.282 120.200 -0.030 0.000 2.500 53 E HA 0.138 4.474 4.350 -0.022 0.000 0.217 53 E C 0.028 176.603 176.600 -0.041 0.000 0.848 53 E CA 0.154 56.537 56.400 -0.029 0.000 1.217 53 E CB 0.158 29.843 29.700 -0.025 0.000 1.217 53 E HN 0.312 8.651 8.360 -0.035 0.000 0.573 54 L N 1.092 122.280 121.223 -0.059 0.000 2.472 54 L HA 0.214 4.523 4.340 -0.052 0.000 0.256 54 L C -1.167 175.637 176.870 -0.111 0.000 1.111 54 L CA -0.760 54.037 54.840 -0.071 0.000 0.800 54 L CB 1.172 43.189 42.059 -0.071 0.000 1.286 54 L HN -0.583 7.610 8.230 -0.061 0.000 0.479 55 V N -0.879 118.971 119.914 -0.106 0.000 2.487 55 V HA 0.060 4.063 4.120 -0.195 0.000 0.298 55 V C -0.967 175.025 176.094 -0.171 0.000 1.028 55 V CA -0.330 61.892 62.300 -0.129 0.000 0.860 55 V CB 1.729 33.542 31.823 -0.018 0.000 0.991 55 V HN 0.024 8.168 8.190 -0.077 0.000 0.427 56 I N 7.280 127.659 120.570 -0.319 0.000 2.390 56 I HA 0.395 4.465 4.170 -0.167 0.000 0.283 56 I C -1.926 174.082 176.117 -0.182 0.000 1.016 56 I CA -3.452 57.695 61.300 -0.254 0.000 1.151 56 I CB 1.599 39.420 38.000 -0.299 0.000 1.293 56 I HN 0.535 8.459 8.210 -0.477 0.000 0.458 57 P HA -0.002 3.893 4.420 -1.050 -0.105 0.268 57 P C -0.857 176.300 177.300 -0.239 0.000 1.282 57 P CA -0.647 62.067 63.100 -0.644 0.000 0.880 57 P CB -0.560 30.686 31.700 -0.757 0.000 0.971 58 L N 6.135 127.309 121.223 -0.083 0.000 2.774 58 L HA -0.202 4.148 4.340 0.018 0.000 0.279 58 L C 0.521 177.365 176.870 -0.044 0.000 1.137 58 L CA 0.808 55.641 54.840 -0.011 0.000 1.021 58 L CB -1.842 40.222 42.059 0.008 0.000 1.366 58 L HN 0.138 8.340 8.230 -0.046 0.000 0.471 59 T N -0.183 114.345 114.554 -0.043 0.000 3.038 59 T HA 0.145 4.479 4.350 -0.027 0.000 0.244 59 T C 0.116 174.801 174.700 -0.024 0.000 1.016 59 T CA -0.050 62.031 62.100 -0.032 0.000 1.098 59 T CB 1.049 69.897 68.868 -0.033 0.000 0.954 59 T HN -0.198 8.020 8.240 -0.037 0.000 0.469 60 T N -1.394 113.146 114.554 -0.024 0.000 2.924 60 T HA 0.251 4.588 4.350 -0.022 0.000 0.291 60 T C 0.457 175.139 174.700 -0.030 0.000 1.045 60 T CA -2.515 59.571 62.100 -0.022 0.000 1.015 60 T CB 3.656 72.514 68.868 -0.016 0.000 1.103 60 T HN -0.751 7.475 8.240 -0.023 0.000 0.496 61 Q N 1.213 120.994 119.800 -0.032 0.000 2.096 61 Q HA -0.410 3.898 4.340 -0.054 0.000 0.208 61 Q C 1.950 177.925 176.000 -0.041 0.000 0.993 61 Q CA 4.243 60.022 55.803 -0.041 0.000 0.862 61 Q CB -0.527 28.191 28.738 -0.033 0.000 0.915 61 Q HN 0.671 8.925 8.270 -0.026 0.000 0.416 62 D N -2.547 117.837 120.400 -0.027 0.000 2.200 62 D HA -0.354 4.274 4.640 -0.021 0.000 0.192 62 D C 2.060 178.348 176.300 -0.020 0.000 1.008 62 D CA 3.729 57.717 54.000 -0.019 0.000 0.872 62 D CB -0.370 40.425 40.800 -0.009 0.000 0.923 62 D HN 0.326 8.683 8.370 -0.022 0.000 0.447 63 D N -1.229 119.161 120.400 -0.017 0.000 2.084 63 D HA -0.273 4.392 4.640 0.042 0.000 0.196 63 D C 2.351 178.598 176.300 -0.088 0.000 0.985 63 D CA 3.495 57.495 54.000 0.000 0.000 0.826 63 D CB -0.245 40.572 40.800 0.028 0.000 0.978 63 D HN -0.385 7.865 8.370 -0.019 0.109 0.456 64 L N -0.429 120.720 121.223 -0.124 0.000 1.976 64 L HA -0.302 3.855 4.340 -0.305 0.000 0.209 64 L C 1.266 178.035 176.870 -0.168 0.000 1.071 64 L CA 2.968 57.691 54.840 -0.196 0.000 0.746 64 L CB -0.334 41.631 42.059 -0.156 0.000 0.890 64 L HN -0.886 7.224 8.230 -0.087 0.068 0.432 65 D N -1.806 118.532 120.400 -0.103 0.000 2.158 65 D HA -0.382 4.211 4.640 -0.079 0.000 0.197 65 D C 2.581 178.839 176.300 -0.070 0.000 0.995 65 D CA 3.821 57.776 54.000 -0.076 0.000 0.846 65 D CB -0.177 40.594 40.800 -0.048 0.000 0.941 65 D HN 0.222 8.540 8.370 -0.086 0.000 0.456 66 K N -2.693 117.670 120.400 -0.061 0.000 2.228 66 K HA -0.129 4.481 4.320 -0.017 -0.301 0.202 66 K C 1.997 178.570 176.600 -0.046 0.000 1.051 66 K CA 2.344 58.615 56.287 -0.026 0.000 0.960 66 K CB 0.106 32.617 32.500 0.018 0.000 0.743 66 K HN -0.423 7.690 8.250 -0.061 0.101 0.458 67 A N -0.187 122.528 122.820 -0.174 0.000 1.975 67 A HA -0.097 4.133 4.320 -0.149 0.000 0.215 67 A C 1.927 179.380 177.584 -0.218 0.000 1.170 67 A CA 2.560 54.393 52.037 -0.341 0.000 0.656 67 A CB -0.337 18.031 19.000 -1.054 0.000 0.821 67 A HN -0.245 7.627 8.150 -0.204 0.155 0.449 68 V N -1.612 118.196 119.914 -0.177 0.000 2.488 68 V HA -0.492 3.554 4.120 -0.123 0.000 0.246 68 V C 1.628 177.680 176.094 -0.071 0.000 1.046 68 V CA 4.264 66.493 62.300 -0.118 0.000 1.053 68 V CB -0.010 31.750 31.823 -0.105 0.000 0.679 68 V HN 0.448 8.529 8.190 -0.182 0.000 0.458 69 E N 0.576 120.741 120.200 -0.058 0.000 2.107 69 E HA -0.259 4.072 4.350 -0.032 0.000 0.191 69 E C 2.118 178.703 176.600 -0.024 0.000 0.982 69 E CA 2.985 59.365 56.400 -0.034 0.000 0.809 69 E CB -0.273 29.412 29.700 -0.025 0.000 0.756 69 E HN -0.267 8.052 8.360 -0.068 0.000 0.459 70 L N -2.330 118.883 121.223 -0.016 0.000 2.156 70 L HA -0.109 4.234 4.340 0.006 0.000 0.208 70 L C 1.695 178.556 176.870 -0.016 0.000 1.095 70 L CA 2.802 57.644 54.840 0.005 0.000 0.770 70 L CB -0.598 41.489 42.059 0.047 0.000 0.914 70 L HN -0.592 7.624 8.230 -0.022 0.000 0.439 71 L N -0.978 120.226 121.223 -0.031 0.000 1.976 71 L HA -0.356 3.954 4.340 -0.051 0.000 0.209 71 L C 1.100 177.931 176.870 -0.064 0.000 1.071 71 L CA 3.209 58.019 54.840 -0.049 0.000 0.746 71 L CB -0.632 41.396 42.059 -0.052 0.000 0.890 71 L HN -0.683 7.503 8.230 -0.038 0.021 0.432 72 D N -2.550 117.821 120.400 -0.049 0.000 2.103 72 D HA -0.307 4.307 4.640 -0.044 0.000 0.190 72 D C 1.923 178.195 176.300 -0.047 0.000 0.997 72 D CA 2.769 56.743 54.000 -0.043 0.000 0.833 72 D CB 0.580 41.361 40.800 -0.031 0.000 0.961 72 D HN -0.702 7.640 8.370 -0.045 0.000 0.447 73 R N -2.432 118.045 120.500 -0.039 0.000 2.091 73 R HA -0.212 4.113 4.340 -0.024 0.000 0.238 73 R C 1.338 177.604 176.300 -0.056 0.000 1.136 73 R CA 1.596 57.677 56.100 -0.032 0.000 0.959 73 R CB -0.134 30.157 30.300 -0.014 0.000 0.856 73 R HN -0.765 7.486 8.270 -0.033 0.000 0.437 74 S N 0.627 116.267 115.700 -0.101 0.000 2.515 74 S HA -0.177 4.182 4.470 -0.185 0.000 0.285 74 S C -0.334 174.096 174.600 -0.282 0.000 1.265 74 S CA 1.614 59.666 58.200 -0.245 0.000 1.079 74 S CB 0.403 63.395 63.200 -0.347 0.000 0.877 74 S HN -0.259 7.924 8.310 -0.081 0.078 0.493 75 I N 4.431 124.853 120.570 -0.246 0.000 2.296 75 I HA -0.202 3.911 4.170 -0.095 0.000 0.242 75 I C 1.126 177.161 176.117 -0.136 0.000 1.087 75 I CA 1.181 62.409 61.300 -0.120 0.000 1.393 75 I CB -0.229 37.771 38.000 0.001 0.000 1.093 75 I HN 0.215 8.317 8.210 -0.180 0.000 0.421 76 H N -2.634 116.443 119.070 0.010 0.000 2.289 76 H HA -0.283 4.278 4.556 0.009 0.000 0.294 76 H C 0.459 175.795 175.328 0.014 0.000 1.095 76 H CA 1.093 57.148 56.048 0.011 0.000 1.256 76 H CB -0.761 29.008 29.762 0.011 0.000 1.359 76 H HN -0.523 7.741 8.280 -0.028 0.000 0.487 77 M N 0.259 119.667 119.600 -0.319 0.000 2.269 77 M HA -0.156 4.339 4.480 0.026 0.000 0.350 77 M C -0.502 175.750 176.300 -0.080 0.000 1.429 77 M CA 0.742 55.973 55.300 -0.115 0.000 1.063 77 M CB 0.883 33.389 32.600 -0.156 0.000 1.841 77 M HN -0.343 7.272 8.290 -1.125 0.000 0.455 78 K N 2.824 123.212 120.400 -0.020 0.000 2.141 78 K HA -0.021 4.284 4.320 -0.026 0.000 0.202 78 K C -0.088 176.501 176.600 -0.018 0.000 1.045 78 K CA 1.019 57.296 56.287 -0.016 0.000 0.971 78 K CB 0.566 33.068 32.500 0.002 0.000 0.795 78 K HN 0.320 8.574 8.250 0.007 0.000 0.459 79 S N -5.148 110.548 115.700 -0.008 0.000 2.685 79 S HA 0.058 4.515 4.470 -0.021 0.000 0.282 79 S C -1.629 172.971 174.600 0.001 0.000 1.159 79 S CA -1.551 56.642 58.200 -0.012 0.000 0.833 79 S CB 2.535 65.728 63.200 -0.013 0.000 1.151 79 S HN -0.856 7.456 8.310 0.004 0.000 0.485 80 L N 1.937 123.151 121.223 -0.015 0.000 2.334 80 L HA 0.143 4.515 4.340 0.055 0.000 0.286 80 L C -0.785 176.106 176.870 0.036 0.000 1.108 80 L CA -0.551 54.293 54.840 0.006 0.000 0.875 80 L CB 0.532 42.546 42.059 -0.076 0.000 1.246 80 L HN 0.071 8.280 8.230 -0.035 0.000 0.439 81 K N 6.899 127.356 120.400 0.095 0.000 2.436 81 K HA -0.167 4.191 4.320 0.064 0.000 0.282 81 K C -1.264 175.430 176.600 0.157 0.000 1.044 81 K CA 0.946 57.294 56.287 0.100 0.000 1.028 81 K CB -0.088 32.469 32.500 0.095 0.000 0.919 81 K HN -0.186 8.131 8.250 0.111 0.000 0.474 82 I N 4.750 125.406 120.570 0.143 0.000 2.693 82 I HA 0.167 4.609 4.170 0.269 -0.111 0.303 82 I C -1.055 175.209 176.117 0.246 0.000 1.025 82 I CA -3.308 58.136 61.300 0.239 0.000 1.086 82 I CB 2.380 40.561 38.000 0.302 0.000 1.268 82 I HN 0.316 8.586 8.210 0.099 0.000 0.440 83 L N 3.160 124.518 121.223 0.224 0.000 2.427 83 L HA 0.305 4.820 4.340 0.102 -0.114 0.264 83 L C -0.806 176.073 176.870 0.015 0.000 0.989 83 L CA -1.198 53.706 54.840 0.105 0.000 0.865 83 L CB 0.897 42.987 42.059 0.051 0.000 1.209 83 L HN 0.537 8.816 8.230 0.261 0.108 0.430 84 L N 5.315 126.497 121.223 -0.069 0.000 2.410 84 L HA 0.429 4.938 4.340 -0.154 -0.263 0.273 84 L C -0.471 176.142 176.870 -0.428 0.000 1.144 84 L CA -0.169 54.538 54.840 -0.222 0.000 0.863 84 L CB 0.371 42.251 42.059 -0.299 0.000 1.140 84 L HN 0.497 8.626 8.230 -0.006 0.097 0.463 85 V N 3.332 123.041 119.914 -0.341 0.000 2.525 85 V HA 0.201 4.003 4.120 -0.531 0.000 0.299 85 V C -0.617 175.363 176.094 -0.189 0.000 1.034 85 V CA -1.706 60.370 62.300 -0.375 0.000 0.863 85 V CB 3.007 34.580 31.823 -0.416 0.000 0.999 85 V HN -0.259 7.797 8.190 -0.223 0.000 0.423 86 I N 7.638 128.146 120.570 -0.104 0.000 3.055 86 I HA -0.390 3.812 4.170 0.053 0.000 0.308 86 I C -0.066 176.032 176.117 -0.032 0.000 1.224 86 I CA 1.547 62.850 61.300 0.006 0.000 1.443 86 I CB -0.955 37.071 38.000 0.043 0.000 1.318 86 I HN 0.466 8.566 8.210 -0.184 0.000 0.577 87 N N 4.974 123.666 118.700 -0.013 0.000 2.979 87 N HA 0.191 4.921 4.740 -0.017 0.000 0.247 87 N C 0.254 175.762 175.510 -0.004 0.000 1.012 87 N CA -0.148 52.895 53.050 -0.011 0.000 1.061 87 N CB 2.732 41.216 38.487 -0.006 0.000 1.677 87 N HN 0.086 8.465 8.380 -0.002 0.000 0.558 88 G N 1.332 110.132 108.800 -0.000 0.000 3.145 88 G HA2 -0.095 3.867 3.960 0.003 0.000 0.195 88 G HA3 -0.095 3.866 3.960 0.001 0.000 0.195 88 G C -1.096 173.805 174.900 0.002 0.000 2.278 88 G CA -0.198 44.903 45.100 0.002 0.000 1.441 88 G HN -0.376 7.913 8.290 -0.001 0.000 0.452 89 S N 0.250 115.952 115.700 0.002 0.000 2.607 89 S HA 0.242 4.714 4.470 0.003 0.000 0.273 89 S C -1.364 173.238 174.600 0.003 0.000 1.148 89 S CA -0.462 57.740 58.200 0.003 0.000 0.833 89 S CB 1.984 65.186 63.200 0.003 0.000 1.130 89 S HN -0.156 8.156 8.310 0.002 0.000 0.470 90 T N 2.754 117.310 114.554 0.004 0.000 2.849 90 T HA 0.088 4.441 4.350 0.004 0.000 0.284 90 T C -0.113 174.590 174.700 0.004 0.000 1.004 90 T CA 0.443 62.546 62.100 0.004 0.000 1.021 90 T CB 0.954 69.825 68.868 0.005 0.000 1.013 90 T HN -0.006 8.236 8.240 0.004 0.000 0.527 91 Q N 1.821 121.624 119.800 0.004 0.000 2.581 91 Q HA 0.075 4.417 4.340 0.004 0.000 0.222 91 Q C -0.151 175.851 176.000 0.003 0.000 0.904 91 Q CA 0.623 56.428 55.803 0.004 0.000 0.923 91 Q CB 0.633 29.374 28.738 0.004 0.000 1.117 91 Q HN 0.257 8.529 8.270 0.004 0.000 0.618 92 A N 0.351 123.173 122.820 0.003 0.000 3.041 92 A HA 0.444 4.862 4.320 0.003 -0.097 0.307 92 A C -0.811 176.775 177.584 0.004 0.000 1.116 92 A CA -0.880 51.158 52.037 0.003 0.000 1.001 92 A CB -0.548 18.454 19.000 0.002 0.000 1.112 92 A HN -0.246 7.906 8.150 0.003 0.000 0.556 93 T N -1.294 113.263 114.554 0.005 0.000 2.896 93 T HA -0.254 4.100 4.350 0.006 0.000 0.270 93 T C -0.479 174.225 174.700 0.006 0.000 1.104 93 T CA 1.797 63.901 62.100 0.006 0.000 1.115 93 T CB 0.088 68.959 68.868 0.007 0.000 0.843 93 T HN -0.221 7.962 8.240 0.004 0.060 0.523 94 N N 1.433 120.136 118.700 0.005 0.000 2.602 94 N HA -0.024 4.720 4.740 0.006 0.000 0.238 94 N C -0.570 174.942 175.510 0.004 0.000 1.084 94 N CA -1.082 51.971 53.050 0.005 0.000 0.952 94 N CB -0.801 37.689 38.487 0.004 0.000 1.244 94 N HN -0.192 8.124 8.380 0.005 0.066 0.512 95 L N 0.097 121.323 121.223 0.005 0.000 2.554 95 L HA -0.133 4.209 4.340 0.003 0.000 0.293 95 L C -0.544 176.328 176.870 0.003 0.000 1.252 95 L CA 1.197 56.039 54.840 0.004 0.000 0.862 95 L CB 0.341 42.403 42.059 0.005 0.000 1.113 95 L HN 0.065 8.299 8.230 0.006 0.000 0.510 96 E N 2.206 122.407 120.200 0.002 0.000 2.366 96 E HA 0.443 4.795 4.350 0.002 0.000 0.278 96 E C -2.175 174.426 176.600 0.001 0.000 0.923 96 E CA -1.518 54.883 56.400 0.001 0.000 0.761 96 E CB 1.392 31.093 29.700 0.001 0.000 1.231 96 E HN 0.567 8.928 8.360 0.001 0.000 0.443 97 P HA 0.444 4.864 4.420 -0.000 0.000 0.288 97 P C -1.449 175.851 177.300 -0.001 0.000 1.291 97 P CA -0.425 62.675 63.100 -0.000 0.000 0.766 97 P CB 0.705 32.405 31.700 0.000 0.000 1.242 98 S N -3.968 111.732 115.700 -0.001 0.000 2.560 98 S HA 0.369 4.839 4.470 -0.001 0.000 0.283 98 S C -1.622 172.977 174.600 -0.002 0.000 1.141 98 S CA -0.254 57.945 58.200 -0.001 0.000 0.902 98 S CB 1.351 64.549 63.200 -0.002 0.000 1.104 98 S HN 0.308 8.617 8.310 -0.001 0.000 0.454 99 G N 3.253 112.052 108.800 -0.001 0.000 4.829 99 G HA2 0.195 4.154 3.960 -0.001 0.000 0.320 99 G HA3 0.195 4.154 3.960 -0.001 0.000 0.320 99 G C -2.320 172.579 174.900 -0.001 0.000 1.445 99 G CA -1.007 44.092 45.100 -0.001 0.000 1.151 99 G HN 0.084 8.374 8.290 -0.001 0.000 0.572 100 P HA 0.129 4.548 4.420 -0.002 0.000 0.266 100 P C -1.148 176.150 177.300 -0.002 0.000 1.419 100 P CA 0.015 63.114 63.100 -0.002 0.000 1.112 100 P CB -0.478 31.220 31.700 -0.003 0.000 1.438 101 S N 2.922 118.621 115.700 -0.001 0.000 2.586 101 S HA 0.043 4.512 4.470 -0.001 0.000 0.296 101 S C -1.098 173.501 174.600 -0.001 0.000 1.120 101 S CA 0.171 58.370 58.200 -0.001 0.000 0.927 101 S CB 1.409 64.608 63.200 -0.001 0.000 1.114 101 S HN -0.072 8.237 8.310 -0.001 0.000 0.453 102 S N 6.095 121.794 115.700 -0.001 0.000 2.485 102 S HA 0.205 4.674 4.470 -0.001 0.000 0.312 102 S C 0.812 175.412 174.600 -0.001 0.000 1.102 102 S CA 0.030 58.230 58.200 -0.001 0.000 1.066 102 S CB -0.397 62.803 63.200 -0.001 0.000 1.102 102 S HN 0.482 8.791 8.310 -0.001 0.000 0.519 103 G N 0.000 108.800 108.800 -0.001 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 103 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 103 G HN 0.000 8.290 8.290 -0.001 0.000 0.925