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 2cub_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDPG ERLYDLNMPA YVKFNYMAER EDELSLIKGT KVIVMEKCSD DATA SEQUENCE GWWRGSYNGQ VGWFPSNYVT EEGDSPLGDH VGSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.476 116.178 115.700 0.004 0.000 2.615 2 S HA 0.177 4.650 4.470 0.004 0.000 0.269 2 S C -0.683 173.920 174.600 0.005 0.000 1.161 2 S CA -0.181 58.022 58.200 0.004 0.000 0.817 2 S CB 1.849 65.052 63.200 0.005 0.000 1.131 2 S HN -0.118 8.195 8.310 0.004 0.000 0.467 3 S N 2.954 118.658 115.700 0.006 0.000 2.532 3 S HA 0.140 4.614 4.470 0.006 0.000 0.318 3 S C -0.474 174.130 174.600 0.008 0.000 1.083 3 S CA 0.061 58.265 58.200 0.007 0.000 1.131 3 S CB 0.501 63.706 63.200 0.007 0.000 0.973 3 S HN 0.227 8.540 8.310 0.006 0.000 0.468 4 G N 3.532 112.336 108.800 0.008 0.000 2.605 4 G HA2 0.083 4.049 3.960 0.009 0.000 0.301 4 G HA3 0.083 4.048 3.960 0.008 0.000 0.301 4 G C -0.316 174.590 174.900 0.010 0.000 0.881 4 G CA -0.065 45.040 45.100 0.009 0.000 1.553 4 G HN 0.569 8.863 8.290 0.007 0.000 0.483 5 S N 5.094 120.801 115.700 0.012 0.000 2.527 5 S HA 0.054 4.532 4.470 0.013 0.000 0.225 5 S C 0.387 174.997 174.600 0.016 0.000 1.046 5 S CA 0.845 59.053 58.200 0.014 0.000 0.929 5 S CB 0.917 64.127 63.200 0.017 0.000 0.851 5 S HN -0.178 8.139 8.310 0.012 0.000 0.565 6 S N 3.769 119.480 115.700 0.019 0.000 2.567 6 S HA 0.132 4.614 4.470 0.020 0.000 0.262 6 S C 0.296 174.907 174.600 0.018 0.000 1.237 6 S CA -0.694 57.518 58.200 0.021 0.000 1.093 6 S CB -0.893 62.324 63.200 0.027 0.000 1.095 6 S HN -0.071 8.250 8.310 0.018 0.000 0.489 7 G N 6.236 115.045 108.800 0.015 0.000 3.455 7 G HA2 0.011 3.979 3.960 0.013 0.000 0.250 7 G HA3 0.011 3.978 3.960 0.011 0.000 0.250 7 G C -1.574 173.334 174.900 0.014 0.000 1.071 7 G CA -0.197 44.910 45.100 0.013 0.000 1.812 7 G HN 0.367 8.666 8.290 0.014 0.000 0.643 8 D N 0.112 120.522 120.400 0.017 0.000 2.609 8 D HA 0.183 4.832 4.640 0.016 0.000 0.239 8 D C -2.401 173.911 176.300 0.020 0.000 1.229 8 D CA -2.286 51.725 54.000 0.018 0.000 0.808 8 D CB 0.186 40.997 40.800 0.019 0.000 1.448 8 D HN -0.385 7.908 8.370 0.018 0.088 0.433 9 P HA 0.075 4.508 4.420 0.021 0.000 0.272 9 P C 0.368 177.684 177.300 0.028 0.000 1.230 9 P CA 0.153 63.267 63.100 0.023 0.000 0.788 9 P CB 0.450 32.163 31.700 0.022 0.000 0.949 10 G N 0.231 109.048 108.800 0.029 0.000 2.693 10 G HA2 -0.303 3.677 3.960 0.034 0.000 0.226 10 G HA3 -0.303 3.681 3.960 0.040 0.000 0.226 10 G C -1.441 173.480 174.900 0.034 0.000 1.354 10 G CA -0.547 44.574 45.100 0.034 0.000 0.873 10 G HN 0.118 8.423 8.290 0.025 0.000 0.562 11 E N -0.916 119.308 120.200 0.041 0.000 2.401 11 E HA 0.111 4.489 4.350 0.048 0.000 0.280 11 E C -1.228 175.409 176.600 0.062 0.000 1.039 11 E CA -0.267 56.158 56.400 0.042 0.000 0.814 11 E CB 2.481 32.192 29.700 0.018 0.000 1.275 11 E HN 0.144 8.532 8.360 0.046 0.000 0.448 12 R N 2.200 122.759 120.500 0.097 0.000 2.210 12 R HA 0.076 4.510 4.340 0.157 0.000 0.338 12 R C -0.352 176.014 176.300 0.110 0.000 1.062 12 R CA -0.228 55.980 56.100 0.180 0.000 0.902 12 R CB 0.105 30.585 30.300 0.300 0.000 1.050 12 R HN 0.277 8.605 8.270 0.097 0.000 0.461 13 L N 5.695 126.953 121.223 0.058 0.000 2.280 13 L HA 0.279 4.428 4.340 -0.317 0.000 0.287 13 L C -1.660 175.187 176.870 -0.039 0.000 1.023 13 L CA -0.603 54.164 54.840 -0.121 0.000 0.819 13 L CB 0.223 42.220 42.059 -0.104 0.000 1.212 13 L HN 0.464 8.752 8.230 0.098 0.000 0.420 14 Y N -0.794 119.465 120.300 -0.068 0.000 2.805 14 Y HA 0.597 5.196 4.550 -0.122 -0.123 0.323 14 Y C -0.976 174.870 175.900 -0.089 0.000 1.279 14 Y CA -2.609 55.439 58.100 -0.087 0.000 1.103 14 Y CB 2.279 40.705 38.460 -0.055 0.000 1.324 14 Y HN -0.130 7.601 8.280 -0.914 0.000 0.498 15 D N -4.054 116.412 120.400 0.110 0.000 2.702 15 D HA -0.441 4.206 4.640 0.013 0.000 0.233 15 D C -0.946 175.318 176.300 -0.061 0.000 1.164 15 D CA 1.117 55.133 54.000 0.027 0.000 0.638 15 D CB -1.958 38.895 40.800 0.089 0.000 1.041 15 D HN -0.188 8.274 8.370 0.153 0.000 0.422 16 L N -1.785 119.378 121.223 -0.100 0.000 2.068 16 L HA -0.170 4.096 4.340 -0.123 0.000 0.204 16 L C 0.273 177.092 176.870 -0.085 0.000 1.076 16 L CA 1.517 56.284 54.840 -0.122 0.000 0.753 16 L CB 0.700 42.652 42.059 -0.180 0.000 0.910 16 L HN -0.209 7.832 8.230 -0.105 0.127 0.439 17 N N -6.045 112.610 118.700 -0.074 0.000 2.780 17 N HA -0.360 4.387 4.740 -0.029 -0.025 0.248 17 N C -0.947 174.545 175.510 -0.030 0.000 1.102 17 N CA 1.046 54.072 53.050 -0.040 0.000 0.697 17 N CB -2.456 36.014 38.487 -0.030 0.000 1.028 17 N HN -0.173 8.153 8.380 -0.089 0.000 0.554 18 M N -0.136 119.437 119.600 -0.046 0.000 2.108 18 M HA 0.263 4.737 4.480 -0.009 0.000 0.354 18 M C -2.472 173.854 176.300 0.043 0.000 1.229 18 M CA -1.689 53.601 55.300 -0.017 0.000 1.081 18 M CB 1.343 33.909 32.600 -0.056 0.000 1.606 18 M HN -0.198 8.042 8.290 -0.084 0.000 0.467 19 P HA 0.453 5.147 4.420 0.098 -0.216 0.271 19 P C -1.391 175.995 177.300 0.143 0.000 1.233 19 P CA -0.556 62.599 63.100 0.093 0.000 0.764 19 P CB -0.123 31.618 31.700 0.067 0.000 0.825 20 A N 3.892 126.821 122.820 0.183 0.000 2.322 20 A HA 0.471 5.062 4.320 0.230 -0.133 0.327 20 A C -2.088 175.619 177.584 0.206 0.000 1.134 20 A CA -2.120 50.051 52.037 0.223 0.000 0.831 20 A CB 4.245 23.433 19.000 0.314 0.000 1.288 20 A HN 0.870 9.000 8.150 0.165 0.119 0.472 21 Y N 0.401 120.705 120.300 0.006 0.000 2.345 21 Y HA 0.329 5.007 4.550 -0.028 -0.144 0.331 21 Y C -0.620 175.216 175.900 -0.107 0.000 0.959 21 Y CA -1.714 56.361 58.100 -0.043 0.000 1.204 21 Y CB 2.575 41.008 38.460 -0.046 0.000 1.135 21 Y HN 0.527 8.887 8.280 0.218 0.051 0.477 22 V N 9.620 129.298 119.914 -0.392 0.000 2.400 22 V HA -0.285 3.671 4.120 -0.272 0.000 0.263 22 V C -0.502 175.356 176.094 -0.394 0.000 1.026 22 V CA 1.769 63.855 62.300 -0.356 0.000 1.077 22 V CB -1.106 30.508 31.823 -0.349 0.000 1.054 22 V HN 0.374 8.286 8.190 -0.464 0.000 0.477 23 K N 6.877 127.026 120.400 -0.418 0.000 2.228 23 K HA -0.128 3.954 4.320 -0.397 0.000 0.202 23 K C -0.557 175.611 176.600 -0.721 0.000 1.051 23 K CA 2.295 58.184 56.287 -0.664 0.000 0.960 23 K CB 0.677 32.548 32.500 -1.048 0.000 0.743 23 K HN 0.602 8.528 8.250 -0.376 0.099 0.458 24 F N -3.935 116.000 119.950 -0.026 0.000 2.561 24 F HA 0.107 4.621 4.527 -0.022 0.000 0.313 24 F C -1.867 174.012 175.800 0.132 0.000 1.126 24 F CA -2.742 55.266 58.000 0.012 0.000 0.918 24 F CB 2.551 41.485 39.000 -0.110 0.000 1.199 24 F HN -0.763 7.359 8.300 -0.251 0.027 0.444 25 N N 2.310 121.158 118.700 0.247 0.000 2.440 25 N HA -0.293 4.498 4.740 0.063 -0.013 0.265 25 N C -1.574 174.079 175.510 0.237 0.000 1.239 25 N CA 0.369 53.507 53.050 0.145 0.000 0.909 25 N CB 0.208 38.733 38.487 0.062 0.000 1.066 25 N HN 0.001 8.515 8.380 0.223 0.000 0.474 26 Y N 4.689 125.017 120.300 0.046 0.000 2.323 26 Y HA 0.070 4.663 4.550 0.071 0.000 0.331 26 Y C -1.003 174.892 175.900 -0.010 0.000 1.092 26 Y CA -1.240 56.853 58.100 -0.010 0.000 1.150 26 Y CB 2.548 40.894 38.460 -0.190 0.000 1.200 26 Y HN -0.717 7.549 8.280 0.171 0.117 0.472 27 M N 5.274 124.510 119.600 -0.606 0.000 2.080 27 M HA 0.201 4.595 4.480 -0.144 0.000 0.350 27 M C -1.727 174.300 176.300 -0.456 0.000 1.143 27 M CA -1.184 53.896 55.300 -0.367 0.000 1.064 27 M CB 0.093 32.551 32.600 -0.237 0.000 1.429 27 M HN 0.048 7.809 8.290 -0.883 0.000 0.418 28 A N 6.003 128.802 122.820 -0.035 0.000 2.322 28 A HA 0.083 4.577 4.320 0.291 0.000 0.269 28 A C -0.917 176.714 177.584 0.078 0.000 1.094 28 A CA -0.142 52.009 52.037 0.191 0.000 0.807 28 A CB 1.391 20.600 19.000 0.347 0.000 1.047 28 A HN -0.006 8.186 8.150 0.071 0.000 0.487 29 E N 0.225 120.482 120.200 0.093 0.000 2.441 29 E HA -0.029 4.343 4.350 0.037 0.000 0.212 29 E C -0.340 176.294 176.600 0.058 0.000 0.840 29 E CA -0.143 56.288 56.400 0.051 0.000 1.143 29 E CB 0.778 30.495 29.700 0.028 0.000 1.153 29 E HN 0.252 8.699 8.360 0.145 0.000 0.539 30 R N -0.268 120.277 120.500 0.076 0.000 2.474 30 R HA 0.259 4.625 4.340 0.043 0.000 0.295 30 R C 0.960 177.310 176.300 0.084 0.000 0.980 30 R CA -0.647 55.488 56.100 0.059 0.000 0.934 30 R CB 1.363 31.682 30.300 0.032 0.000 1.101 30 R HN -0.335 7.998 8.270 0.105 0.000 0.469 31 E N 3.680 123.920 120.200 0.068 0.000 2.219 31 E HA -0.378 4.019 4.350 0.080 0.000 0.198 31 E C -0.196 176.465 176.600 0.103 0.000 0.998 31 E CA 2.377 58.823 56.400 0.076 0.000 0.818 31 E CB -0.633 29.101 29.700 0.056 0.000 0.741 31 E HN 0.620 9.010 8.360 0.050 0.000 0.477 32 D N -2.875 117.593 120.400 0.114 0.000 2.183 32 D HA -0.159 4.594 4.640 0.189 0.000 0.203 32 D C 0.658 177.119 176.300 0.267 0.000 0.969 32 D CA 2.295 56.410 54.000 0.191 0.000 0.842 32 D CB -0.079 40.817 40.800 0.159 0.000 0.957 32 D HN -0.011 8.375 8.370 0.084 0.034 0.484 33 E N -2.220 118.106 120.200 0.210 0.000 2.319 33 E HA 0.094 4.856 4.350 0.318 -0.221 0.268 33 E C -0.703 176.049 176.600 0.254 0.000 1.050 33 E CA -0.689 55.869 56.400 0.265 0.000 0.878 33 E CB 1.369 31.243 29.700 0.290 0.000 1.066 33 E HN -0.255 8.051 8.360 0.157 0.149 0.406 34 L N 2.542 123.936 121.223 0.285 0.000 2.334 34 L HA 0.326 4.791 4.340 0.207 0.000 0.276 34 L C -1.086 175.949 176.870 0.275 0.000 1.014 34 L CA -1.150 53.842 54.840 0.252 0.000 0.815 34 L CB 3.307 45.533 42.059 0.277 0.000 1.268 34 L HN 0.210 8.517 8.230 0.305 0.106 0.428 35 S N 3.842 119.649 115.700 0.179 0.000 2.411 35 S HA 0.062 4.842 4.470 0.315 -0.121 0.294 35 S C -0.992 173.549 174.600 -0.100 0.000 1.115 35 S CA -0.180 58.100 58.200 0.133 0.000 1.071 35 S CB 0.289 63.533 63.200 0.073 0.000 0.967 35 S HN 0.071 8.468 8.310 0.146 0.000 0.488 36 L N 5.315 126.486 121.223 -0.086 0.000 2.439 36 L HA 0.052 3.989 4.340 -0.671 0.000 0.259 36 L C -0.902 175.801 176.870 -0.278 0.000 1.129 36 L CA -0.781 53.850 54.840 -0.349 0.000 0.803 36 L CB 1.088 42.969 42.059 -0.297 0.000 1.161 36 L HN -0.072 8.252 8.230 0.156 0.000 0.462 37 I N 0.013 120.356 120.570 -0.379 0.000 2.478 37 I HA 0.119 4.223 4.170 -0.110 0.000 0.287 37 I C -1.829 174.188 176.117 -0.166 0.000 1.042 37 I CA -1.321 59.859 61.300 -0.200 0.000 1.067 37 I CB 3.411 41.317 38.000 -0.156 0.000 1.233 37 I HN 0.083 7.969 8.210 -0.539 0.000 0.431 38 K N 7.947 128.296 120.400 -0.085 0.000 2.453 38 K HA -0.377 4.092 4.320 -0.176 -0.255 0.280 38 K C 1.213 177.733 176.600 -0.134 0.000 1.045 38 K CA 1.409 57.635 56.287 -0.102 0.000 1.059 38 K CB -0.320 32.189 32.500 0.015 0.000 0.901 38 K HN 0.519 8.751 8.250 -0.029 0.000 0.475 39 G N 6.280 114.913 108.800 -0.279 0.000 2.154 39 G HA2 -0.276 3.558 3.960 -0.211 0.000 0.186 39 G HA3 -0.276 3.633 3.960 -0.086 0.000 0.186 39 G C -1.432 173.299 174.900 -0.281 0.000 1.000 39 G CA -0.092 44.870 45.100 -0.230 0.000 0.664 39 G HN 0.575 8.604 8.290 -0.436 0.000 0.513 40 T N -3.000 111.299 114.554 -0.425 0.000 2.773 40 T HA 0.269 4.572 4.350 -0.079 0.000 0.278 40 T C -2.042 172.471 174.700 -0.312 0.000 1.011 40 T CA -2.068 59.912 62.100 -0.201 0.000 1.014 40 T CB 2.382 71.308 68.868 0.096 0.000 1.293 40 T HN -0.641 7.290 8.240 -0.515 0.000 0.554 41 K N 0.182 120.585 120.400 0.005 0.000 2.427 41 K HA 0.542 5.040 4.320 0.037 -0.155 0.252 41 K C -1.014 175.657 176.600 0.118 0.000 0.931 41 K CA -1.519 54.820 56.287 0.086 0.000 0.793 41 K CB 2.947 35.567 32.500 0.200 0.000 1.211 41 K HN -0.030 8.277 8.250 0.094 0.000 0.426 42 V N -0.811 119.158 119.914 0.091 0.000 3.158 42 V HA 0.610 4.883 4.120 0.155 -0.060 0.315 42 V C -1.899 174.270 176.094 0.125 0.000 1.148 42 V CA -3.876 58.492 62.300 0.113 0.000 1.042 42 V CB 3.476 35.303 31.823 0.006 0.000 1.101 42 V HN 0.694 8.817 8.190 0.072 0.110 0.448 43 I N 0.487 121.139 120.570 0.137 0.000 2.405 43 I HA 0.226 4.574 4.170 0.098 -0.118 0.280 43 I C -0.208 175.984 176.117 0.125 0.000 1.027 43 I CA -2.327 59.038 61.300 0.107 0.000 1.161 43 I CB -0.663 37.372 38.000 0.058 0.000 1.300 43 I HN -0.230 8.072 8.210 0.153 0.000 0.463 44 V N 8.917 128.907 119.914 0.127 0.000 2.529 44 V HA -0.347 3.851 4.120 0.131 0.000 0.292 44 V C -0.581 175.453 176.094 -0.100 0.000 1.028 44 V CA 2.145 64.466 62.300 0.034 0.000 1.074 44 V CB -0.083 31.670 31.823 -0.116 0.000 0.958 44 V HN 1.018 9.200 8.190 0.133 0.087 0.481 45 M N 5.671 125.183 119.600 -0.147 0.000 2.740 45 M HA 0.218 4.712 4.480 -0.106 -0.078 0.253 45 M C 0.069 176.269 176.300 -0.167 0.000 1.341 45 M CA 1.606 56.824 55.300 -0.137 0.000 1.176 45 M CB 2.029 34.563 32.600 -0.111 0.000 1.310 45 M HN 0.985 9.058 8.290 -0.170 0.115 0.531 46 E N -0.310 119.733 120.200 -0.262 0.000 2.336 46 E HA 0.562 4.992 4.350 -0.097 -0.137 0.267 46 E C -2.011 174.409 176.600 -0.300 0.000 0.906 46 E CA -1.802 54.475 56.400 -0.204 0.000 0.781 46 E CB 4.659 34.246 29.700 -0.188 0.000 1.261 46 E HN 0.034 8.196 8.360 -0.330 0.000 0.436 47 K N 1.961 122.272 120.400 -0.148 0.000 2.565 47 K HA 0.325 4.532 4.320 -0.190 0.000 0.249 47 K C -1.476 175.231 176.600 0.180 0.000 0.958 47 K CA -0.846 55.352 56.287 -0.149 0.000 0.806 47 K CB 2.865 35.118 32.500 -0.412 0.000 1.194 47 K HN -0.143 8.094 8.250 -0.023 0.000 0.434 48 C N 6.862 126.387 119.300 0.375 0.000 2.246 48 C HA 0.147 4.747 4.460 0.233 0.000 0.329 48 C C 0.777 175.930 174.990 0.272 0.000 1.221 48 C CA -1.119 58.081 59.018 0.305 0.000 1.697 48 C CB 1.676 29.589 27.740 0.289 0.000 2.312 48 C HN 0.555 9.107 8.230 0.538 0.000 0.509 49 S N 8.823 124.638 115.700 0.191 0.000 2.399 49 S HA -0.429 4.145 4.470 0.174 0.000 0.235 49 S C 1.133 175.828 174.600 0.158 0.000 1.063 49 S CA 3.371 61.667 58.200 0.160 0.000 1.070 49 S CB -0.109 63.157 63.200 0.110 0.000 0.904 49 S HN 0.983 9.391 8.310 0.162 0.000 0.456 50 D N -1.290 119.203 120.400 0.156 0.000 2.126 50 D HA -0.221 4.488 4.640 0.116 0.000 0.190 50 D C 1.200 177.592 176.300 0.154 0.000 1.001 50 D CA 1.823 55.914 54.000 0.153 0.000 0.841 50 D CB 0.460 41.366 40.800 0.177 0.000 0.949 50 D HN -0.320 8.123 8.370 0.149 0.016 0.446 51 G N -4.175 104.744 108.800 0.199 0.000 3.465 51 G HA2 -0.162 3.838 3.960 0.067 0.000 0.219 51 G HA3 -0.162 3.782 3.960 -0.026 0.000 0.219 51 G C -1.472 173.450 174.900 0.036 0.000 0.984 51 G CA -0.250 44.891 45.100 0.069 0.000 0.864 51 G HN 0.045 8.414 8.290 0.277 0.087 0.485 52 W N 1.242 122.614 121.300 0.120 0.000 2.216 52 W HA -0.064 4.635 4.660 0.064 0.000 0.326 52 W C -1.054 175.723 176.519 0.430 0.000 1.319 52 W CA 0.503 57.941 57.345 0.155 0.000 1.213 52 W CB 0.629 30.129 29.460 0.067 0.000 1.171 52 W HN -0.710 7.758 8.180 0.479 0.000 0.557 53 W N 1.227 122.613 121.300 0.144 0.000 2.671 53 W HA 0.295 4.985 4.660 0.050 0.000 0.360 53 W C -1.280 174.892 176.519 -0.578 0.000 1.128 53 W CA -2.545 54.704 57.345 -0.159 0.000 1.184 53 W CB 3.737 33.032 29.460 -0.276 0.000 1.415 53 W HN 0.977 9.242 8.180 0.310 0.101 0.604 54 R N 0.568 120.708 120.500 -0.600 0.000 2.500 54 R HA 0.726 4.603 4.340 -1.052 -0.168 0.299 54 R C -1.491 174.484 176.300 -0.542 0.000 1.038 54 R CA -0.885 54.638 56.100 -0.962 0.000 0.903 54 R CB 3.119 32.442 30.300 -1.629 0.000 1.177 54 R HN 0.478 8.496 8.270 -0.420 0.000 0.455 55 G N 3.580 112.252 108.800 -0.214 0.000 3.086 55 G HA2 0.678 4.704 3.960 0.017 0.000 0.282 55 G HA3 0.678 4.967 3.960 0.523 -0.015 0.282 55 G C -3.258 171.775 174.900 0.221 0.000 1.343 55 G CA -1.167 44.053 45.100 0.201 0.000 0.895 55 G HN -0.158 7.959 8.290 -0.289 0.000 0.557 56 S N -1.775 114.047 115.700 0.202 0.000 2.566 56 S HA 0.710 5.402 4.470 0.154 -0.130 0.298 56 S C -1.932 172.793 174.600 0.209 0.000 1.083 56 S CA -2.465 55.828 58.200 0.155 0.000 0.978 56 S CB 2.559 65.800 63.200 0.069 0.000 1.073 56 S HN -0.124 8.202 8.310 0.196 0.101 0.491 57 Y N 5.828 126.148 120.300 0.034 0.000 2.301 57 Y HA 0.246 4.794 4.550 -0.004 0.000 0.325 57 Y C -0.929 174.976 175.900 0.008 0.000 1.103 57 Y CA 0.361 58.465 58.100 0.007 0.000 1.182 57 Y CB 2.104 40.557 38.460 -0.011 0.000 1.139 57 Y HN 0.037 8.317 8.280 0.195 0.117 0.443 58 N N 8.700 127.156 118.700 -0.406 0.000 2.780 58 N HA -0.354 4.206 4.740 -0.300 0.000 0.248 58 N C 0.331 175.766 175.510 -0.125 0.000 1.102 58 N CA 0.340 53.189 53.050 -0.336 0.000 0.697 58 N CB -0.926 37.281 38.487 -0.467 0.000 1.028 58 N HN 0.902 9.073 8.380 -0.349 0.000 0.554 59 G N -5.054 103.706 108.800 -0.066 0.000 2.217 59 G HA2 -0.502 3.447 3.960 -0.019 0.000 0.246 59 G HA3 -0.502 3.442 3.960 -0.027 0.000 0.246 59 G C -0.276 174.631 174.900 0.011 0.000 0.990 59 G CA -0.013 45.073 45.100 -0.023 0.000 0.627 59 G HN 0.204 8.440 8.290 -0.069 0.013 0.522 60 Q N -0.236 119.589 119.800 0.042 0.000 2.318 60 Q HA 0.131 4.505 4.340 0.056 0.000 0.222 60 Q C -1.504 174.546 176.000 0.083 0.000 1.003 60 Q CA -0.025 55.825 55.803 0.078 0.000 0.936 60 Q CB 1.611 30.430 28.738 0.135 0.000 1.204 60 Q HN -0.627 7.454 8.270 0.033 0.209 0.524 61 V N -1.335 118.620 119.914 0.068 0.000 2.851 61 V HA 0.768 5.108 4.120 0.055 -0.187 0.307 61 V C -1.031 175.074 176.094 0.017 0.000 1.129 61 V CA -1.477 60.841 62.300 0.030 0.000 0.932 61 V CB 3.009 34.818 31.823 -0.024 0.000 1.024 61 V HN 0.273 8.504 8.190 0.068 0.000 0.426 62 G N 3.852 112.635 108.800 -0.029 0.000 2.428 62 G HA2 0.341 4.323 3.960 -0.071 0.000 0.304 62 G HA3 0.341 4.352 3.960 0.104 0.011 0.304 62 G C -3.075 171.714 174.900 -0.184 0.000 1.303 62 G CA 0.570 45.649 45.100 -0.036 0.000 0.825 62 G HN 0.150 8.418 8.290 -0.036 0.000 0.484 63 W N -1.146 120.166 121.300 0.020 0.000 2.469 63 W HA 0.608 5.302 4.660 -0.199 -0.153 0.320 63 W C -0.704 175.849 176.519 0.056 0.000 1.086 63 W CA -0.984 56.327 57.345 -0.056 0.000 1.211 63 W CB 2.348 31.757 29.460 -0.084 0.000 1.298 63 W HN 0.352 8.599 8.180 0.307 0.117 0.525 64 F N -3.228 116.923 119.950 0.337 0.000 2.631 64 F HA 0.692 5.166 4.527 -0.331 -0.146 0.308 64 F C -2.577 173.145 175.800 -0.130 0.000 1.097 64 F CA -3.904 54.045 58.000 -0.085 0.000 0.952 64 F CB 1.870 40.726 39.000 -0.240 0.000 1.307 64 F HN 1.006 8.983 8.300 -0.354 0.111 0.450 65 P HA 0.170 4.062 4.420 -0.880 0.000 0.271 65 P C -0.190 177.015 177.300 -0.159 0.000 1.233 65 P CA -0.208 62.509 63.100 -0.638 0.000 0.764 65 P CB 0.515 31.669 31.700 -0.910 0.000 0.825 66 S N 5.941 121.431 115.700 -0.349 0.000 2.419 66 S HA -0.352 3.921 4.470 -0.328 0.000 0.233 66 S C 1.705 176.094 174.600 -0.352 0.000 1.016 66 S CA 2.378 60.209 58.200 -0.614 0.000 0.974 66 S CB -0.082 62.058 63.200 -1.768 0.000 0.786 66 S HN 0.044 8.068 8.310 -0.478 0.000 0.492 67 N N 0.222 118.809 118.700 -0.189 0.000 2.348 67 N HA -0.286 4.372 4.740 -0.137 0.000 0.185 67 N C 1.205 176.748 175.510 0.055 0.000 1.019 67 N CA 3.246 56.262 53.050 -0.056 0.000 0.880 67 N CB -0.126 38.355 38.487 -0.010 0.000 0.965 67 N HN 0.242 8.455 8.380 -0.237 0.025 0.437 68 Y N -4.267 115.980 120.300 -0.089 0.000 2.397 68 Y HA -0.133 4.526 4.550 0.181 0.000 0.292 68 Y C 0.029 175.777 175.900 -0.252 0.000 1.115 68 Y CA 1.235 59.318 58.100 -0.028 0.000 1.208 68 Y CB 0.409 38.903 38.460 0.056 0.000 1.046 68 Y HN -0.443 7.909 8.280 0.398 0.167 0.552 69 V N -6.928 112.952 119.914 -0.057 0.000 3.096 69 V HA 0.846 5.069 4.120 -0.160 -0.199 0.319 69 V C -0.578 175.457 176.094 -0.099 0.000 1.082 69 V CA -3.339 58.895 62.300 -0.111 0.000 1.022 69 V CB 2.826 34.606 31.823 -0.071 0.000 1.103 69 V HN -0.719 7.355 8.190 -0.011 0.110 0.455 70 T N 1.339 115.892 114.554 -0.001 0.000 2.952 70 T HA 0.300 4.638 4.350 -0.019 0.000 0.305 70 T C -1.033 173.749 174.700 0.136 0.000 1.064 70 T CA -1.722 60.396 62.100 0.030 0.000 1.008 70 T CB 1.656 70.524 68.868 0.001 0.000 1.078 70 T HN -0.080 8.160 8.240 0.046 0.028 0.459 71 E N 8.460 128.764 120.200 0.173 0.000 2.037 71 E HA -0.212 4.289 4.350 0.252 0.000 0.253 71 E C -0.440 176.224 176.600 0.106 0.000 1.265 71 E CA 1.388 57.908 56.400 0.200 0.000 0.972 71 E CB -0.863 28.972 29.700 0.225 0.000 1.054 71 E HN 0.553 9.002 8.360 0.148 0.000 0.432 72 E N 5.387 125.644 120.200 0.096 0.000 2.047 72 E HA -0.173 4.167 4.350 -0.016 0.000 0.191 72 E C 0.554 177.160 176.600 0.010 0.000 0.987 72 E CA 0.796 57.209 56.400 0.022 0.000 0.799 72 E CB 0.564 30.269 29.700 0.009 0.000 0.752 72 E HN -0.040 8.404 8.360 0.140 0.000 0.449 73 G N -0.233 108.586 108.800 0.032 0.000 2.778 73 G HA2 -0.274 3.698 3.960 0.019 0.000 0.686 73 G HA3 -0.274 3.692 3.960 0.009 0.000 0.686 73 G C -1.602 173.293 174.900 -0.009 0.000 1.309 73 G CA -0.066 45.042 45.100 0.013 0.000 0.904 73 G HN -0.600 7.724 8.290 0.058 0.000 0.593 74 D N 0.189 120.580 120.400 -0.015 0.000 2.890 74 D HA 0.175 4.796 4.640 -0.032 0.000 0.233 74 D C -0.869 175.407 176.300 -0.041 0.000 1.306 74 D CA -0.281 53.704 54.000 -0.026 0.000 0.929 74 D CB 1.925 42.716 40.800 -0.016 0.000 1.512 74 D HN 0.011 8.374 8.370 -0.012 0.000 0.568 75 S N 2.520 118.187 115.700 -0.056 0.000 2.554 75 S HA 0.385 4.799 4.470 -0.093 0.000 0.278 75 S C -1.575 172.981 174.600 -0.074 0.000 1.242 75 S CA -2.863 55.286 58.200 -0.086 0.000 1.051 75 S CB 0.525 63.656 63.200 -0.115 0.000 0.986 75 S HN -0.028 8.251 8.310 -0.051 0.000 0.502 76 P HA -0.002 4.393 4.420 -0.041 0.000 0.269 76 P C -1.407 175.862 177.300 -0.052 0.000 1.252 76 P CA -0.419 62.647 63.100 -0.057 0.000 0.780 76 P CB 0.328 31.997 31.700 -0.052 0.000 0.829 77 L N 3.646 124.848 121.223 -0.036 0.000 2.455 77 L HA -0.110 4.211 4.340 -0.030 0.000 0.272 77 L C 2.021 178.881 176.870 -0.016 0.000 1.174 77 L CA 1.209 56.033 54.840 -0.026 0.000 0.869 77 L CB -0.606 41.441 42.059 -0.020 0.000 1.130 77 L HN 0.297 8.508 8.230 -0.032 0.000 0.474 78 G N 7.583 116.378 108.800 -0.009 0.000 3.626 78 G HA2 -0.207 3.756 3.960 0.004 0.000 0.241 78 G HA3 -0.207 3.753 3.960 0.000 0.000 0.241 78 G C -0.772 174.136 174.900 0.013 0.000 1.824 78 G CA -0.351 44.750 45.100 0.001 0.000 1.511 78 G HN 0.458 8.742 8.290 -0.011 0.000 0.600 79 D N 3.886 124.294 120.400 0.014 0.000 2.193 79 D HA 0.235 4.906 4.640 0.052 0.000 0.244 79 D C -0.643 175.686 176.300 0.049 0.000 1.064 79 D CA -0.642 53.381 54.000 0.038 0.000 0.845 79 D CB 0.960 41.779 40.800 0.031 0.000 1.148 79 D HN 0.041 8.414 8.370 0.004 0.000 0.464 80 H N 2.746 121.813 119.070 -0.004 0.000 3.092 80 H HA -0.253 4.301 4.556 -0.005 0.000 0.332 80 H C -0.116 175.209 175.328 -0.005 0.000 1.029 80 H CA 1.011 57.056 56.048 -0.005 0.000 1.376 80 H CB 0.895 30.654 29.762 -0.005 0.000 1.329 80 H HN 0.165 8.555 8.280 0.183 0.000 0.598 81 V N 4.520 124.333 119.914 -0.168 0.000 3.032 81 V HA -0.083 4.019 4.120 -0.030 0.000 0.307 81 V C -0.611 175.541 176.094 0.097 0.000 1.097 81 V CA 1.229 63.503 62.300 -0.043 0.000 1.191 81 V CB 0.736 32.493 31.823 -0.110 0.000 0.964 81 V HN 0.492 8.330 8.190 -0.586 0.000 0.494 82 G N 4.317 113.147 108.800 0.051 0.000 2.803 82 G HA2 -0.023 3.983 3.960 0.077 0.000 0.212 82 G HA3 -0.023 3.966 3.960 0.049 0.000 0.212 82 G C -0.741 174.174 174.900 0.024 0.000 1.407 82 G CA 0.029 45.161 45.100 0.053 0.000 0.624 82 G HN 0.211 8.513 8.290 0.020 0.000 1.024 83 S N 2.149 117.856 115.700 0.011 0.000 2.546 83 S HA -0.228 4.243 4.470 0.001 0.000 0.290 83 S C 0.205 174.802 174.600 -0.006 0.000 1.262 83 S CA 1.014 59.215 58.200 0.000 0.000 1.083 83 S CB -0.184 63.014 63.200 -0.003 0.000 0.859 83 S HN -0.385 7.932 8.310 0.012 0.000 0.495 84 G N 6.727 115.520 108.800 -0.011 0.000 1.838 84 G HA2 -0.149 3.795 3.960 -0.027 0.000 0.067 84 G HA3 -0.149 3.800 3.960 -0.018 0.000 0.067 84 G C -2.969 171.917 174.900 -0.023 0.000 1.666 84 G CA 0.156 45.244 45.100 -0.020 0.000 1.135 84 G HN 0.310 8.595 8.290 -0.009 0.000 0.333 85 P HA 0.078 4.482 4.420 -0.027 0.000 0.269 85 P C -1.380 175.913 177.300 -0.012 0.000 1.263 85 P CA 0.053 63.144 63.100 -0.016 0.000 0.813 85 P CB -0.382 31.315 31.700 -0.006 0.000 0.868 86 S N 5.168 120.857 115.700 -0.019 0.000 2.474 86 S HA 0.263 4.727 4.470 -0.009 0.000 0.321 86 S C -0.808 173.784 174.600 -0.014 0.000 1.080 86 S CA -0.286 57.906 58.200 -0.015 0.000 1.106 86 S CB 0.632 63.822 63.200 -0.017 0.000 0.984 86 S HN 0.157 8.450 8.310 -0.027 0.000 0.464 87 S N 2.903 118.597 115.700 -0.010 0.000 2.625 87 S HA 0.361 4.825 4.470 -0.010 0.000 0.271 87 S C -0.604 173.992 174.600 -0.006 0.000 1.161 87 S CA -0.138 58.057 58.200 -0.009 0.000 0.820 87 S CB 1.382 64.577 63.200 -0.008 0.000 1.137 87 S HN 0.153 8.458 8.310 -0.007 0.000 0.470 88 G N 0.000 108.797 108.800 -0.006 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 88 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 88 G HN 0.000 8.287 8.290 -0.006 0.000 0.925