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 1x6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWQG LSSKGDLPQV EITKAFFAKQ ADEVTLQQAD VVLVLQQEDG DATA SEQUENCE WLYGERLRDG ETGWFPEDFA RFISGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.977 116.677 115.700 -0.001 0.000 2.293 2 S HA 0.382 4.852 4.470 -0.000 0.000 0.154 2 S C -1.128 173.473 174.600 0.001 0.000 1.602 2 S CA 0.577 58.776 58.200 -0.000 0.000 1.260 2 S CB -0.244 62.956 63.200 -0.000 0.000 1.270 2 S HN -0.144 8.165 8.310 -0.000 0.000 0.416 3 S N 1.946 117.646 115.700 0.001 0.000 3.215 3 S HA -0.195 4.276 4.470 0.002 0.000 0.857 3 S C 0.264 174.865 174.600 0.002 0.000 1.076 3 S CA 0.260 58.461 58.200 0.002 0.000 1.173 3 S CB 0.718 63.919 63.200 0.003 0.000 0.827 3 S HN -0.083 8.227 8.310 0.000 0.000 0.258 4 G N 2.616 111.417 108.800 0.002 0.000 2.588 4 G HA2 0.148 4.108 3.960 0.000 0.000 0.278 4 G HA3 0.148 4.108 3.960 0.001 0.000 0.278 4 G C -1.296 173.606 174.900 0.005 0.000 1.307 4 G CA -0.173 44.928 45.100 0.002 0.000 1.016 4 G HN -0.092 8.199 8.290 0.002 0.000 0.503 5 S N -2.182 113.520 115.700 0.004 0.000 2.633 5 S HA 0.057 4.534 4.470 0.012 0.000 0.271 5 S C -2.051 172.550 174.600 0.003 0.000 1.112 5 S CA -0.238 57.968 58.200 0.009 0.000 0.828 5 S CB 0.576 63.784 63.200 0.014 0.000 1.086 5 S HN -0.134 8.176 8.310 0.000 0.000 0.461 6 S N 1.515 117.220 115.700 0.008 0.000 2.397 6 S HA 0.445 4.903 4.470 -0.019 0.000 0.190 6 S C -0.837 173.767 174.600 0.006 0.000 1.100 6 S CA -0.323 57.874 58.200 -0.005 0.000 1.150 6 S CB 1.674 64.870 63.200 -0.007 0.000 1.302 6 S HN 0.575 8.897 8.310 0.020 0.000 0.417 7 G N 2.082 110.882 108.800 -0.001 0.000 2.529 7 G HA2 0.028 3.986 3.960 -0.002 0.000 0.238 7 G HA3 0.028 4.067 3.960 0.132 0.000 0.238 7 G C -2.430 172.466 174.900 -0.007 0.000 1.207 7 G CA 0.004 45.127 45.100 0.037 0.000 0.928 7 G HN -0.078 8.203 8.290 -0.016 0.000 0.495 8 W N 1.819 123.119 121.300 -0.000 0.000 2.237 8 W HA 0.320 4.980 4.660 0.000 0.000 0.335 8 W C 1.611 178.130 176.519 -0.001 0.000 1.230 8 W CA -0.702 56.643 57.345 0.000 0.000 1.253 8 W CB 0.875 30.335 29.460 0.001 0.000 1.129 8 W HN -0.094 8.406 8.180 0.533 0.000 0.590 9 Q N 2.136 122.060 119.800 0.208 0.000 2.061 9 Q HA -0.301 4.086 4.340 0.079 0.000 0.204 9 Q C 0.141 176.212 176.000 0.118 0.000 0.984 9 Q CA 1.643 57.518 55.803 0.120 0.000 0.846 9 Q CB -0.126 28.668 28.738 0.092 0.000 0.902 9 Q HN 0.306 8.706 8.270 0.216 0.000 0.421 10 G N -1.053 107.834 108.800 0.145 0.000 4.432 10 G HA2 -0.117 3.892 3.960 0.082 0.000 0.158 10 G HA3 -0.117 3.879 3.960 0.061 0.000 0.158 10 G C -1.450 173.486 174.900 0.060 0.000 1.637 10 G CA -0.561 44.591 45.100 0.087 0.000 0.900 10 G HN -0.434 7.978 8.290 0.203 0.000 0.292 11 L N 0.249 121.508 121.223 0.060 0.000 3.295 11 L HA -0.159 4.205 4.340 0.040 0.000 0.686 11 L C -1.184 175.688 176.870 0.004 0.000 1.088 11 L CA 0.830 55.690 54.840 0.034 0.000 1.255 11 L CB -0.811 41.266 42.059 0.030 0.000 1.713 11 L HN 0.199 8.469 8.230 0.067 0.000 0.868 12 S N 0.753 116.457 115.700 0.007 0.000 2.556 12 S HA 0.310 4.774 4.470 -0.009 0.000 0.271 12 S C -0.977 173.624 174.600 0.002 0.000 1.135 12 S CA -0.759 57.440 58.200 -0.002 0.000 0.858 12 S CB 1.584 64.780 63.200 -0.007 0.000 1.114 12 S HN -0.262 8.057 8.310 0.015 0.000 0.468 13 S N 3.391 119.091 115.700 -0.000 0.000 2.429 13 S HA 0.441 4.915 4.470 0.006 0.000 0.302 13 S C -1.322 173.280 174.600 0.002 0.000 1.115 13 S CA -0.141 58.062 58.200 0.004 0.000 1.095 13 S CB 0.362 63.565 63.200 0.006 0.000 0.987 13 S HN 0.171 8.479 8.310 -0.004 0.000 0.474 14 K N 3.711 124.114 120.400 0.004 0.000 2.685 14 K HA 0.295 4.618 4.320 0.006 0.000 0.290 14 K C -1.986 174.618 176.600 0.006 0.000 1.018 14 K CA 0.260 56.549 56.287 0.003 0.000 0.860 14 K CB 0.768 33.266 32.500 -0.004 0.000 1.498 14 K HN -0.171 8.083 8.250 0.006 0.000 0.390 15 G N 0.978 109.783 108.800 0.008 0.000 2.861 15 G HA2 -0.010 3.955 3.960 0.008 0.000 0.140 15 G HA3 -0.010 3.957 3.960 0.012 0.000 0.140 15 G C -0.967 173.939 174.900 0.011 0.000 1.440 15 G CA 0.514 45.620 45.100 0.010 0.000 0.907 15 G HN 0.078 8.373 8.290 0.009 0.000 0.686 16 D N 0.925 121.335 120.400 0.016 0.000 2.623 16 D HA 0.238 4.888 4.640 0.016 0.000 0.252 16 D C -0.311 176.006 176.300 0.029 0.000 1.294 16 D CA -0.520 53.492 54.000 0.020 0.000 0.824 16 D CB 0.680 41.493 40.800 0.022 0.000 1.070 16 D HN -0.099 8.282 8.370 0.018 0.000 0.487 17 L N 0.959 122.198 121.223 0.026 0.000 2.503 17 L HA -0.113 4.255 4.340 0.047 0.000 0.287 17 L C -1.561 175.337 176.870 0.047 0.000 1.252 17 L CA -1.113 53.748 54.840 0.036 0.000 0.835 17 L CB 0.206 42.278 42.059 0.022 0.000 1.099 17 L HN -0.578 7.602 8.230 0.018 0.061 0.516 18 P HA 0.146 4.634 4.420 0.114 0.000 0.275 18 P C -1.829 175.486 177.300 0.025 0.000 1.227 18 P CA -0.637 62.531 63.100 0.112 0.000 0.781 18 P CB 1.082 32.933 31.700 0.251 0.000 0.906 19 Q N 0.020 119.811 119.800 -0.015 0.000 2.375 19 Q HA 0.840 5.264 4.340 -0.125 -0.159 0.271 19 Q C -1.044 174.845 176.000 -0.185 0.000 1.074 19 Q CA -1.242 54.500 55.803 -0.103 0.000 0.808 19 Q CB 4.261 32.954 28.738 -0.075 0.000 1.327 19 Q HN 0.331 8.620 8.270 0.032 0.000 0.441 20 V N -3.129 116.607 119.914 -0.298 0.000 2.735 20 V HA 0.635 4.747 4.120 -0.247 -0.141 0.310 20 V C -2.244 173.669 176.094 -0.302 0.000 1.061 20 V CA -3.113 58.983 62.300 -0.340 0.000 0.913 20 V CB 3.220 34.754 31.823 -0.483 0.000 1.005 20 V HN -0.092 7.895 8.190 -0.338 0.000 0.428 21 E N 5.078 125.160 120.200 -0.197 0.000 2.115 21 E HA 0.420 4.892 4.350 -0.178 -0.228 0.282 21 E C 0.146 176.656 176.600 -0.150 0.000 0.987 21 E CA -2.587 53.719 56.400 -0.157 0.000 0.797 21 E CB 1.537 31.180 29.700 -0.095 0.000 1.086 21 E HN -0.346 7.924 8.360 -0.149 0.000 0.397 22 I N 9.598 130.069 120.570 -0.164 0.000 2.671 22 I HA -0.009 4.329 4.170 -0.106 -0.232 0.285 22 I C 1.296 177.377 176.117 -0.058 0.000 1.148 22 I CA -0.348 60.888 61.300 -0.107 0.000 1.386 22 I CB -2.104 35.841 38.000 -0.093 0.000 1.406 22 I HN -0.011 8.088 8.210 -0.185 0.000 0.540 23 T N 7.493 122.017 114.554 -0.049 0.000 2.821 23 T HA -0.252 4.068 4.350 -0.049 0.000 0.267 23 T C -0.881 173.794 174.700 -0.041 0.000 1.046 23 T CA 2.393 64.462 62.100 -0.052 0.000 1.139 23 T CB 0.258 69.084 68.868 -0.070 0.000 0.871 23 T HN 0.304 8.515 8.240 -0.049 0.000 0.454 24 K N -1.022 119.367 120.400 -0.019 0.000 2.477 24 K HA 0.156 4.462 4.320 -0.023 0.000 0.255 24 K C -2.099 174.532 176.600 0.052 0.000 0.952 24 K CA -2.175 54.108 56.287 -0.006 0.000 0.826 24 K CB 3.393 35.865 32.500 -0.046 0.000 1.331 24 K HN -1.022 7.234 8.250 0.009 0.000 0.437 25 A N 0.725 123.516 122.820 -0.048 0.000 2.586 25 A HA -0.197 4.128 4.320 -0.062 -0.043 0.231 25 A C -0.566 176.943 177.584 -0.125 0.000 1.055 25 A CA 0.953 52.895 52.037 -0.160 0.000 0.756 25 A CB 0.227 19.003 19.000 -0.373 0.000 0.988 25 A HN 0.169 8.276 8.150 -0.071 0.000 0.509 26 F N 4.704 124.484 119.950 -0.284 0.000 2.564 26 F HA 0.288 4.636 4.527 -0.299 0.000 0.361 26 F C -2.350 173.354 175.800 -0.160 0.000 1.161 26 F CA -2.598 55.245 58.000 -0.261 0.000 1.198 26 F CB 1.361 40.255 39.000 -0.175 0.000 1.424 26 F HN 0.014 8.256 8.300 -0.024 0.044 0.517 27 F N 6.218 126.002 119.950 -0.276 0.000 2.571 27 F HA -0.221 4.141 4.527 -0.275 0.000 0.390 27 F C -0.019 175.405 175.800 -0.627 0.000 1.043 27 F CA -0.767 57.030 58.000 -0.339 0.000 1.164 27 F CB -0.985 37.935 39.000 -0.133 0.000 1.049 27 F HN -0.069 7.768 8.300 -0.772 0.000 0.552 28 A N 4.917 127.484 122.820 -0.422 0.000 2.409 28 A HA -0.159 3.750 4.320 -0.686 0.000 0.262 28 A C -1.157 176.341 177.584 -0.143 0.000 1.113 28 A CA -0.063 51.730 52.037 -0.407 0.000 0.790 28 A CB 0.958 19.823 19.000 -0.226 0.000 1.046 28 A HN -0.190 7.814 8.150 -0.244 0.000 0.496 29 K N 2.426 122.774 120.400 -0.086 0.000 2.350 29 K HA 0.061 4.363 4.320 -0.030 0.000 0.196 29 K C 0.659 177.245 176.600 -0.024 0.000 1.084 29 K CA 0.336 56.607 56.287 -0.028 0.000 0.967 29 K CB 1.140 33.648 32.500 0.012 0.000 0.950 29 K HN 0.756 9.370 8.250 -0.078 -0.412 0.512 30 Q N 0.085 119.871 119.800 -0.024 0.000 2.177 30 Q HA 0.047 4.367 4.340 -0.034 0.000 0.183 30 Q C -0.229 175.770 176.000 -0.002 0.000 1.040 30 Q CA -0.341 55.444 55.803 -0.030 0.000 1.089 30 Q CB 0.718 29.412 28.738 -0.074 0.000 1.130 30 Q HN -0.670 7.870 8.270 -0.018 -0.281 0.575 31 A N -2.275 120.547 122.820 0.003 0.000 2.238 31 A HA 0.072 4.408 4.320 0.027 0.000 0.210 31 A C 0.253 177.885 177.584 0.079 0.000 1.179 31 A CA 1.131 53.186 52.037 0.029 0.000 0.827 31 A CB 0.071 19.079 19.000 0.014 0.000 0.856 31 A HN 0.253 8.393 8.150 -0.017 0.000 0.488 32 D N -1.464 119.000 120.400 0.107 0.000 2.380 32 D HA 0.081 4.871 4.640 0.251 0.000 0.212 32 D C -0.347 176.168 176.300 0.358 0.000 1.021 32 D CA 0.493 54.646 54.000 0.254 0.000 0.884 32 D CB 1.144 42.107 40.800 0.272 0.000 1.001 32 D HN 0.339 8.692 8.370 0.053 0.049 0.506 33 E N -0.984 119.367 120.200 0.252 0.000 2.373 33 E HA -0.129 4.810 4.350 0.585 -0.238 0.267 33 E C -0.667 176.076 176.600 0.239 0.000 1.032 33 E CA 0.471 57.085 56.400 0.357 0.000 0.889 33 E CB 0.720 30.576 29.700 0.260 0.000 0.984 33 E HN -0.378 8.062 8.360 0.133 0.000 0.425 34 V N 3.633 123.766 119.914 0.365 0.000 2.628 34 V HA 0.162 4.344 4.120 0.104 0.000 0.306 34 V C -0.982 175.172 176.094 0.098 0.000 1.045 34 V CA -2.762 59.657 62.300 0.198 0.000 0.905 34 V CB 2.930 34.872 31.823 0.198 0.000 0.997 34 V HN -0.292 8.333 8.190 0.725 0.000 0.436 35 T N 8.999 123.559 114.554 0.009 0.000 2.794 35 T HA 0.058 4.582 4.350 -0.183 -0.284 0.296 35 T C -0.369 174.376 174.700 0.075 0.000 0.949 35 T CA 0.259 62.348 62.100 -0.019 0.000 1.101 35 T CB 0.402 69.288 68.868 0.031 0.000 0.905 35 T HN 0.034 8.289 8.240 0.026 0.000 0.516 36 L N 3.930 125.215 121.223 0.102 0.000 2.323 36 L HA 0.347 4.718 4.340 0.053 0.000 0.265 36 L C -0.766 176.118 176.870 0.024 0.000 1.012 36 L CA -1.618 53.273 54.840 0.086 0.000 0.820 36 L CB 3.139 45.275 42.059 0.129 0.000 1.334 36 L HN -0.381 7.785 8.230 0.072 0.107 0.427 37 Q N -0.520 119.283 119.800 0.006 0.000 2.385 37 Q HA 0.194 4.522 4.340 -0.020 0.000 0.262 37 Q C -1.733 174.257 176.000 -0.017 0.000 1.050 37 Q CA -2.113 53.686 55.803 -0.006 0.000 0.903 37 Q CB 2.842 31.585 28.738 0.008 0.000 1.325 37 Q HN 0.256 8.894 8.270 -0.002 -0.369 0.485 38 Q N -0.678 119.113 119.800 -0.016 0.000 2.296 38 Q HA -0.324 4.107 4.340 -0.022 -0.104 0.262 38 Q C 0.195 176.181 176.000 -0.025 0.000 0.981 38 Q CA 1.122 56.913 55.803 -0.020 0.000 0.905 38 Q CB 0.015 28.745 28.738 -0.014 0.000 1.186 38 Q HN 0.120 8.385 8.270 -0.008 0.000 0.399 39 A N 6.074 128.872 122.820 -0.036 0.000 2.971 39 A HA -0.293 4.013 4.320 -0.049 -0.016 0.280 39 A C -1.329 176.225 177.584 -0.049 0.000 1.430 39 A CA 0.713 52.725 52.037 -0.042 0.000 0.749 39 A CB -1.571 17.411 19.000 -0.030 0.000 1.038 39 A HN 1.189 9.203 8.150 -0.040 0.112 0.510 40 D N -2.747 117.613 120.400 -0.067 0.000 2.487 40 D HA 0.244 4.848 4.640 -0.059 0.000 0.262 40 D C -1.712 174.518 176.300 -0.117 0.000 1.130 40 D CA -1.497 52.456 54.000 -0.078 0.000 1.038 40 D CB 2.831 43.586 40.800 -0.075 0.000 1.142 40 D HN -0.699 7.627 8.370 -0.073 0.000 0.575 41 V N -1.547 118.292 119.914 -0.124 0.000 2.638 41 V HA 0.278 4.426 4.120 -0.182 -0.138 0.306 41 V C -1.103 174.878 176.094 -0.189 0.000 1.052 41 V CA -1.087 61.121 62.300 -0.152 0.000 0.885 41 V CB 2.384 34.145 31.823 -0.104 0.000 0.999 41 V HN 0.048 8.177 8.190 -0.102 0.000 0.424 42 V N 6.598 126.349 119.914 -0.272 0.000 2.686 42 V HA 0.202 4.318 4.120 -0.208 -0.121 0.306 42 V C -2.092 173.863 176.094 -0.232 0.000 1.065 42 V CA -0.815 61.306 62.300 -0.298 0.000 0.894 42 V CB 3.935 35.447 31.823 -0.518 0.000 1.004 42 V HN -0.087 7.921 8.190 -0.303 0.000 0.424 43 L N 7.980 129.115 121.223 -0.146 0.000 2.295 43 L HA 0.332 4.624 4.340 -0.080 0.000 0.288 43 L C -0.549 176.289 176.870 -0.053 0.000 1.079 43 L CA -0.935 53.852 54.840 -0.089 0.000 0.830 43 L CB 0.908 42.924 42.059 -0.071 0.000 1.200 43 L HN 0.645 8.680 8.230 -0.139 0.111 0.438 44 V N 7.814 127.736 119.914 0.014 0.000 2.694 44 V HA -0.281 4.094 4.120 0.161 -0.159 0.306 44 V C -1.037 175.061 176.094 0.006 0.000 1.054 44 V CA 3.200 65.548 62.300 0.079 0.000 1.161 44 V CB 0.252 32.147 31.823 0.120 0.000 0.916 44 V HN 0.419 8.608 8.190 -0.001 0.000 0.490 45 L N 3.863 125.069 121.223 -0.028 0.000 2.663 45 L HA 0.234 4.583 4.340 0.016 0.000 0.218 45 L C -0.344 176.571 176.870 0.075 0.000 1.043 45 L CA 0.015 54.864 54.840 0.015 0.000 0.876 45 L CB 1.463 43.510 42.059 -0.020 0.000 1.263 45 L HN 0.727 8.760 8.230 -0.068 0.156 0.486 46 Q N -2.021 117.822 119.800 0.073 0.000 2.269 46 Q HA 0.197 4.574 4.340 0.063 0.000 0.263 46 Q C -2.081 173.940 176.000 0.036 0.000 0.983 46 Q CA -0.609 55.215 55.803 0.036 0.000 0.777 46 Q CB 3.506 32.210 28.738 -0.057 0.000 1.273 46 Q HN -0.584 7.584 8.270 0.038 0.124 0.440 47 Q N 5.584 125.448 119.800 0.107 0.000 2.360 47 Q HA 0.079 4.490 4.340 0.120 0.000 0.254 47 Q C -1.302 174.821 176.000 0.204 0.000 0.975 47 Q CA 0.150 56.042 55.803 0.148 0.000 0.912 47 Q CB 1.070 29.904 28.738 0.159 0.000 1.212 47 Q HN 0.438 8.771 8.270 0.104 0.000 0.452 48 E N 5.912 126.291 120.200 0.299 0.000 2.185 48 E HA 0.176 4.644 4.350 0.196 0.000 0.261 48 E C -1.468 175.250 176.600 0.196 0.000 0.879 48 E CA -1.807 54.756 56.400 0.272 0.000 0.756 48 E CB 2.554 32.468 29.700 0.356 0.000 1.152 48 E HN 0.488 9.059 8.360 0.352 0.000 0.416 49 D N 7.521 127.996 120.400 0.126 0.000 2.899 49 D HA -0.301 4.391 4.640 0.086 0.000 0.254 49 D C 0.354 176.717 176.300 0.106 0.000 1.320 49 D CA 2.066 56.121 54.000 0.092 0.000 0.929 49 D CB -0.465 40.370 40.800 0.060 0.000 1.148 49 D HN 0.590 9.025 8.370 0.108 0.000 0.571 50 G N 2.795 111.652 108.800 0.094 0.000 2.796 50 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.198 50 G HA3 -0.296 3.773 3.960 0.182 0.000 0.198 50 G C -1.674 173.205 174.900 -0.035 0.000 1.062 50 G CA -0.235 44.911 45.100 0.077 0.000 0.752 50 G HN 0.077 8.411 8.290 0.073 0.000 0.487 51 W N -0.485 120.826 121.300 0.017 0.000 3.022 51 W HA 0.484 5.126 4.660 -0.030 0.000 0.335 51 W C -1.733 174.844 176.519 0.097 0.000 1.133 51 W CA -1.008 56.363 57.345 0.043 0.000 1.219 51 W CB 3.218 32.709 29.460 0.051 0.000 1.409 51 W HN 0.258 8.530 8.180 0.335 0.109 0.507 52 L N 0.408 121.570 121.223 -0.101 0.000 2.319 52 L HA 0.464 4.739 4.340 -0.110 0.000 0.281 52 L C -1.073 175.245 176.870 -0.921 0.000 1.005 52 L CA -1.366 53.134 54.840 -0.567 0.000 0.828 52 L CB -0.058 41.456 42.059 -0.908 0.000 1.227 52 L HN 0.910 8.821 8.230 -0.334 0.118 0.415 53 Y N 6.399 126.293 120.300 -0.676 0.000 2.299 53 Y HA 0.316 4.608 4.550 -0.657 -0.137 0.326 53 Y C -0.818 174.910 175.900 -0.286 0.000 1.164 53 Y CA -0.764 56.852 58.100 -0.806 0.000 1.234 53 Y CB 2.704 40.216 38.460 -1.580 0.000 1.219 53 Y HN 1.154 9.177 8.280 -0.256 0.104 0.497 54 G N 4.389 112.842 108.800 -0.579 0.000 2.619 54 G HA2 0.311 4.153 3.960 -0.296 0.000 0.305 54 G HA3 0.311 4.261 3.960 0.060 0.047 0.305 54 G C -3.531 171.105 174.900 -0.440 0.000 1.330 54 G CA 0.409 45.330 45.100 -0.299 0.000 0.789 54 G HN 0.308 8.087 8.290 -0.851 0.000 0.487 55 E N 0.099 120.150 120.200 -0.247 0.000 2.244 55 E HA 0.386 4.764 4.350 -0.231 -0.167 0.260 55 E C -0.992 175.526 176.600 -0.136 0.000 0.884 55 E CA -2.112 54.169 56.400 -0.199 0.000 0.777 55 E CB 3.565 33.169 29.700 -0.162 0.000 1.197 55 E HN 0.512 8.702 8.360 -0.174 0.066 0.416 56 R N 8.466 128.898 120.500 -0.112 0.000 2.446 56 R HA -0.212 4.194 4.340 -0.125 -0.140 0.314 56 R C 0.266 176.523 176.300 -0.072 0.000 1.003 56 R CA 0.856 56.900 56.100 -0.093 0.000 1.018 56 R CB 0.006 30.272 30.300 -0.057 0.000 0.945 56 R HN 1.091 9.210 8.270 -0.100 0.091 0.419 57 L N 4.696 125.874 121.223 -0.075 0.000 2.362 57 L HA -0.195 4.115 4.340 -0.049 0.000 0.219 57 L C 1.529 178.376 176.870 -0.038 0.000 1.134 57 L CA 1.709 56.517 54.840 -0.054 0.000 0.807 57 L CB -1.440 40.586 42.059 -0.055 0.000 0.927 57 L HN -0.013 8.161 8.230 -0.094 0.000 0.447 58 R N -0.988 119.488 120.500 -0.040 0.000 2.113 58 R HA -0.323 4.003 4.340 -0.023 0.000 0.231 58 R C 1.107 177.398 176.300 -0.015 0.000 1.129 58 R CA 2.829 58.914 56.100 -0.025 0.000 0.915 58 R CB 0.043 30.330 30.300 -0.022 0.000 0.837 58 R HN -0.178 8.021 8.270 -0.051 0.041 0.430 59 D N -4.737 115.654 120.400 -0.014 0.000 2.455 59 D HA 0.016 4.655 4.640 -0.002 0.000 0.228 59 D C 0.423 176.716 176.300 -0.011 0.000 1.070 59 D CA 0.083 54.079 54.000 -0.007 0.000 0.881 59 D CB 1.709 42.508 40.800 -0.001 0.000 1.087 59 D HN -0.377 7.982 8.370 -0.019 0.000 0.498 60 G N -0.967 107.819 108.800 -0.023 0.000 2.175 60 G HA2 -0.332 3.754 3.960 -0.043 0.000 0.182 60 G HA3 -0.332 3.613 3.960 -0.024 0.000 0.182 60 G C -0.971 173.906 174.900 -0.039 0.000 1.003 60 G CA -0.185 44.896 45.100 -0.032 0.000 0.666 60 G HN -0.186 8.010 8.290 -0.029 0.077 0.506 61 E N 0.494 120.676 120.200 -0.030 0.000 2.417 61 E HA -0.126 4.216 4.350 -0.014 0.000 0.261 61 E C -1.165 175.401 176.600 -0.058 0.000 1.000 61 E CA 0.637 57.024 56.400 -0.022 0.000 0.919 61 E CB 0.926 30.627 29.700 0.002 0.000 0.955 61 E HN -0.344 8.002 8.360 -0.023 0.000 0.455 62 T N 5.460 119.975 114.554 -0.065 0.000 2.770 62 T HA 0.617 4.979 4.350 -0.286 -0.184 0.297 62 T C -0.599 174.038 174.700 -0.105 0.000 0.997 62 T CA -1.066 60.924 62.100 -0.184 0.000 0.949 62 T CB 0.586 69.360 68.868 -0.157 0.000 0.941 62 T HN -0.002 8.223 8.240 -0.024 0.000 0.457 63 G N 3.421 112.110 108.800 -0.184 0.000 2.827 63 G HA2 0.560 4.813 3.960 0.370 0.000 0.296 63 G HA3 0.560 4.665 3.960 0.241 0.000 0.296 63 G C -3.119 171.870 174.900 0.147 0.000 1.362 63 G CA -0.231 44.959 45.100 0.150 0.000 0.809 63 G HN -0.250 7.862 8.290 -0.297 0.000 0.522 64 W N -1.388 120.185 121.300 0.454 0.000 2.390 64 W HA 0.129 5.091 4.660 0.504 0.000 0.312 64 W C -1.630 175.181 176.519 0.486 0.000 1.123 64 W CA -0.303 57.315 57.345 0.455 0.000 1.202 64 W CB 1.947 31.560 29.460 0.255 0.000 1.251 64 W HN 0.051 8.538 8.180 0.709 0.119 0.511 65 F N 0.619 120.808 119.950 0.397 0.000 2.561 65 F HA 0.617 4.701 4.527 -0.738 0.000 0.313 65 F C -2.654 173.028 175.800 -0.197 0.000 1.126 65 F CA -3.539 54.349 58.000 -0.185 0.000 0.918 65 F CB 2.087 40.955 39.000 -0.220 0.000 1.199 65 F HN 0.872 9.084 8.300 0.054 0.120 0.444 66 P HA 0.221 4.284 4.420 -0.596 0.000 0.277 66 P C 0.247 177.514 177.300 -0.054 0.000 1.240 66 P CA -0.945 61.812 63.100 -0.572 0.000 0.798 66 P CB 1.072 32.181 31.700 -0.985 0.000 0.979 67 E N 1.942 122.111 120.200 -0.051 0.000 2.107 67 E HA -0.337 4.143 4.350 0.216 0.000 0.191 67 E C 1.380 178.027 176.600 0.078 0.000 0.982 67 E CA 3.570 60.031 56.400 0.102 0.000 0.809 67 E CB -0.815 28.968 29.700 0.138 0.000 0.756 67 E HN 0.592 8.856 8.360 -0.161 0.000 0.459 68 D N -1.754 118.668 120.400 0.036 0.000 2.271 68 D HA -0.259 4.343 4.640 -0.063 0.000 0.207 68 D C -0.460 175.748 176.300 -0.153 0.000 0.983 68 D CA 2.829 56.800 54.000 -0.048 0.000 0.878 68 D CB -0.309 40.446 40.800 -0.074 0.000 0.920 68 D HN 0.447 8.810 8.370 -0.011 0.000 0.479 69 F N -3.580 116.297 119.950 -0.122 0.000 2.684 69 F HA 0.103 4.581 4.527 -0.080 0.000 0.298 69 F C -1.674 174.059 175.800 -0.111 0.000 1.120 69 F CA -1.048 56.887 58.000 -0.109 0.000 1.332 69 F CB -0.138 38.773 39.000 -0.150 0.000 0.986 69 F HN -0.907 7.441 8.300 0.343 0.159 0.524 70 A N -2.353 120.488 122.820 0.035 0.000 2.599 70 A HA 0.597 5.062 4.320 -0.082 -0.195 0.290 70 A C -1.796 175.772 177.584 -0.028 0.000 1.101 70 A CA -0.632 51.376 52.037 -0.048 0.000 0.674 70 A CB 3.454 22.380 19.000 -0.124 0.000 1.277 70 A HN 0.358 8.353 8.150 0.034 0.175 0.419 71 R N -1.190 119.275 120.500 -0.059 0.000 2.500 71 R HA 0.324 4.705 4.340 0.069 0.000 0.299 71 R C -0.952 175.358 176.300 0.017 0.000 1.038 71 R CA -1.102 55.005 56.100 0.011 0.000 0.903 71 R CB 2.563 32.866 30.300 0.004 0.000 1.177 71 R HN -0.199 8.088 8.270 -0.113 -0.085 0.455 72 F N 5.368 125.329 119.950 0.019 0.000 2.506 72 F HA -0.201 4.346 4.527 0.034 0.000 0.387 72 F C 1.017 176.820 175.800 0.006 0.000 1.053 72 F CA 2.266 60.280 58.000 0.024 0.000 1.083 72 F CB -0.836 38.182 39.000 0.030 0.000 1.010 72 F HN 0.581 9.102 8.300 0.368 0.000 0.551 73 I N 7.162 127.800 120.570 0.114 0.000 2.090 73 I HA -0.320 3.885 4.170 0.058 0.000 0.236 73 I C 0.765 176.946 176.117 0.105 0.000 1.064 73 I CA 2.758 64.102 61.300 0.074 0.000 1.324 73 I CB 0.502 38.513 38.000 0.018 0.000 1.044 73 I HN 0.081 8.305 8.210 0.024 0.000 0.399 74 S N -3.354 112.427 115.700 0.135 0.000 2.649 74 S HA 0.241 4.772 4.470 0.102 0.000 0.274 74 S C -1.063 173.631 174.600 0.156 0.000 1.176 74 S CA -0.039 58.230 58.200 0.115 0.000 0.988 74 S CB 1.622 64.860 63.200 0.064 0.000 1.071 74 S HN -0.425 7.972 8.310 0.145 0.000 0.478 75 G N 4.069 112.945 108.800 0.127 0.000 4.170 75 G HA2 0.114 4.137 3.960 0.105 0.000 0.143 75 G HA3 0.114 4.190 3.960 0.194 0.000 0.143 75 G C -2.210 172.689 174.900 -0.002 0.000 1.261 75 G CA 1.251 46.415 45.100 0.107 0.000 1.043 75 G HN 0.238 8.575 8.290 0.079 0.000 0.382 76 P HA 0.295 4.656 4.420 -0.098 0.000 0.226 76 P C -0.826 176.434 177.300 -0.066 0.000 1.783 76 P CA -0.967 62.059 63.100 -0.124 0.000 0.980 76 P CB -1.535 30.022 31.700 -0.239 0.000 1.967 77 S N 1.975 117.656 115.700 -0.030 0.000 2.589 77 S HA -0.206 4.257 4.470 -0.011 0.000 0.256 77 S C 0.771 175.358 174.600 -0.023 0.000 1.383 77 S CA 0.878 59.068 58.200 -0.016 0.000 0.983 77 S CB 0.715 63.912 63.200 -0.004 0.000 0.908 77 S HN 0.039 8.273 8.310 -0.019 0.065 0.572 78 S N 0.016 115.707 115.700 -0.016 0.000 2.527 78 S HA 0.032 4.489 4.470 -0.022 0.000 0.225 78 S C 0.409 175.002 174.600 -0.012 0.000 1.046 78 S CA 0.570 58.761 58.200 -0.016 0.000 0.929 78 S CB 0.116 63.308 63.200 -0.013 0.000 0.851 78 S HN 0.028 8.332 8.310 -0.010 0.000 0.565 79 G N 0.000 108.795 108.800 -0.008 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 79 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 79 G HN 0.000 8.286 8.290 -0.006 0.000 0.925