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 1dcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDLFSSPDH TLDALGLRCP EPVMMVRKTV RNMQPGETLL IIADDPATTR DATA SEQUENCE DIPGFCTFME HELVAKETDG LPYRYLIRKG G 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 M HA 0.000 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 T N 2.755 117.300 114.554 -0.014 0.000 2.899 2 T HA 0.146 4.493 4.350 -0.006 0.000 0.284 2 T C -0.602 174.091 174.700 -0.012 0.000 1.004 2 T CA -0.587 61.509 62.100 -0.007 0.000 1.043 2 T CB 0.710 69.580 68.868 0.004 0.000 1.013 2 T HN -0.050 8.183 8.240 -0.012 0.000 0.518 3 D N 2.002 122.402 120.400 -0.000 0.000 2.352 3 D HA 0.104 4.723 4.640 -0.035 0.000 0.245 3 D C -0.358 175.974 176.300 0.053 0.000 1.224 3 D CA 0.067 54.071 54.000 0.007 0.000 0.879 3 D CB 0.422 41.236 40.800 0.023 0.000 1.057 3 D HN 0.151 8.525 8.370 0.006 0.000 0.491 4 L N 1.430 122.696 121.223 0.071 0.000 2.585 4 L HA 0.024 4.437 4.340 0.121 0.000 0.226 4 L C -0.197 176.889 176.870 0.361 0.000 1.113 4 L CA -0.105 54.834 54.840 0.166 0.000 0.876 4 L CB 0.478 42.628 42.059 0.152 0.000 1.072 4 L HN -0.008 8.219 8.230 -0.005 0.000 0.468 5 F N -1.426 118.534 119.950 0.017 0.000 2.693 5 F HA -0.008 4.532 4.527 0.021 0.000 0.303 5 F C -0.023 175.784 175.800 0.011 0.000 1.143 5 F CA -1.544 56.465 58.000 0.016 0.000 1.389 5 F CB -0.945 38.061 39.000 0.009 0.000 1.060 5 F HN -0.272 8.146 8.300 0.286 0.054 0.535 6 S N 0.193 116.001 115.700 0.180 0.000 2.586 6 S HA -0.238 4.286 4.470 0.089 0.000 0.256 6 S C 0.086 174.718 174.600 0.053 0.000 1.392 6 S CA 0.870 59.126 58.200 0.093 0.000 0.983 6 S CB 0.436 63.677 63.200 0.068 0.000 0.897 6 S HN -0.565 7.748 8.310 0.187 0.110 0.566 7 S N 2.908 118.627 115.700 0.031 0.000 2.946 7 S HA -0.091 4.378 4.470 -0.001 0.000 0.349 7 S C -1.081 173.519 174.600 -0.001 0.000 1.189 7 S CA -0.632 57.572 58.200 0.007 0.000 1.285 7 S CB -0.145 63.057 63.200 0.004 0.000 1.010 7 S HN 0.150 8.480 8.310 0.033 0.000 0.538 8 P HA 0.109 4.524 4.420 -0.008 0.000 0.276 8 P C -1.294 176.005 177.300 -0.001 0.000 1.261 8 P CA -0.616 62.471 63.100 -0.022 0.000 0.800 8 P CB 0.619 32.275 31.700 -0.075 0.000 1.066 9 D N -1.877 118.550 120.400 0.044 0.000 2.289 9 D HA -0.018 4.640 4.640 0.029 0.000 0.207 9 D C -0.187 176.170 176.300 0.094 0.000 0.966 9 D CA 1.544 55.602 54.000 0.097 0.000 0.868 9 D CB 1.318 42.227 40.800 0.182 0.000 0.943 9 D HN -0.040 8.265 8.370 0.046 0.093 0.514 10 H N -2.616 116.428 119.070 -0.044 0.000 2.960 10 H HA 0.395 4.933 4.556 -0.029 0.000 0.338 10 H C -1.851 173.446 175.328 -0.051 0.000 1.261 10 H CA -1.042 54.984 56.048 -0.038 0.000 1.136 10 H CB 4.701 34.445 29.762 -0.030 0.000 1.875 10 H HN -0.604 7.734 8.280 0.143 0.028 0.550 11 T N 0.482 115.078 114.554 0.070 0.000 2.843 11 T HA 0.872 5.435 4.350 -0.017 -0.223 0.302 11 T C -1.579 173.144 174.700 0.039 0.000 1.232 11 T CA -0.919 61.188 62.100 0.011 0.000 1.009 11 T CB 2.593 71.445 68.868 -0.028 0.000 1.254 11 T HN 0.163 8.457 8.240 0.091 0.000 0.504 12 L N 2.907 124.144 121.223 0.024 0.000 2.555 12 L HA 0.360 4.733 4.340 0.056 0.000 0.264 12 L C -2.606 174.288 176.870 0.041 0.000 0.972 12 L CA -0.938 53.933 54.840 0.051 0.000 0.876 12 L CB 3.667 45.777 42.059 0.085 0.000 1.216 12 L HN 0.439 8.666 8.230 -0.005 0.000 0.415 13 D N 7.012 127.432 120.400 0.034 0.000 2.389 13 D HA -0.042 4.609 4.640 0.018 0.000 0.247 13 D C -0.936 175.394 176.300 0.051 0.000 1.128 13 D CA 0.452 54.469 54.000 0.029 0.000 0.884 13 D CB 1.741 42.552 40.800 0.019 0.000 1.194 13 D HN 0.272 8.662 8.370 0.033 0.000 0.441 14 A N 3.547 126.403 122.820 0.061 0.000 2.622 14 A HA 0.257 4.624 4.320 0.077 0.000 0.283 14 A C -0.813 176.821 177.584 0.083 0.000 0.998 14 A CA -0.341 51.749 52.037 0.088 0.000 0.985 14 A CB 0.928 20.012 19.000 0.140 0.000 1.236 14 A HN 0.092 8.270 8.150 0.047 0.000 0.559 15 L N -1.063 120.190 121.223 0.050 0.000 2.407 15 L HA -0.175 4.343 4.340 0.041 -0.154 0.282 15 L C 0.445 177.334 176.870 0.032 0.000 1.110 15 L CA 0.953 55.813 54.840 0.033 0.000 0.863 15 L CB -1.684 40.379 42.059 0.006 0.000 1.207 15 L HN -0.481 7.998 8.230 0.039 -0.225 0.454 16 G N 2.540 111.364 108.800 0.040 0.000 2.194 16 G HA2 -0.391 3.589 3.960 0.032 0.000 0.236 16 G HA3 -0.391 3.584 3.960 0.024 0.000 0.236 16 G C -0.810 174.114 174.900 0.040 0.000 0.987 16 G CA -0.288 44.832 45.100 0.033 0.000 0.635 16 G HN 0.156 8.724 8.290 0.052 -0.246 0.520 17 L N 1.230 122.485 121.223 0.053 0.000 2.357 17 L HA 0.057 4.422 4.340 0.041 0.000 0.273 17 L C -1.587 175.321 176.870 0.064 0.000 1.080 17 L CA -0.626 54.246 54.840 0.054 0.000 0.803 17 L CB 1.347 43.444 42.059 0.063 0.000 1.174 17 L HN -0.566 7.487 8.230 0.061 0.213 0.443 18 R N -3.178 117.352 120.500 0.050 0.000 2.698 18 R HA 0.317 4.951 4.340 0.068 -0.252 0.275 18 R C -1.618 174.702 176.300 0.033 0.000 1.001 18 R CA -2.694 53.436 56.100 0.050 0.000 0.896 18 R CB 2.765 33.091 30.300 0.042 0.000 1.218 18 R HN -0.040 8.253 8.270 0.038 0.000 0.462 19 C N 1.787 121.106 119.300 0.030 0.000 2.550 19 C HA -0.163 4.333 4.460 0.005 -0.033 0.406 19 C C -0.452 174.534 174.990 -0.006 0.000 1.366 19 C CA -0.533 58.490 59.018 0.008 0.000 1.712 19 C CB 0.662 28.404 27.740 0.003 0.000 2.613 19 C HN 0.628 8.883 8.230 0.041 0.000 0.608 20 P HA 0.112 4.505 4.420 -0.046 0.000 0.255 20 P C 0.190 177.467 177.300 -0.038 0.000 1.248 20 P CA 0.331 63.403 63.100 -0.046 0.000 0.807 20 P CB 0.477 32.132 31.700 -0.075 0.000 1.150 21 E N 0.342 120.534 120.200 -0.013 0.000 2.070 21 E HA -0.314 4.027 4.350 -0.014 0.000 0.197 21 E C -0.609 176.001 176.600 0.017 0.000 1.004 21 E CA 5.238 61.637 56.400 -0.001 0.000 0.805 21 E CB -2.261 27.445 29.700 0.011 0.000 0.744 21 E HN 0.172 8.446 8.360 -0.007 0.082 0.451 22 P HA -0.079 4.391 4.420 0.083 0.000 0.212 22 P C 1.271 178.627 177.300 0.093 0.000 1.179 22 P CA 2.908 66.057 63.100 0.081 0.000 0.898 22 P CB -0.055 31.711 31.700 0.109 0.000 0.775 23 V N -2.365 117.597 119.914 0.079 0.000 2.527 23 V HA -0.360 3.938 4.120 0.296 0.000 0.255 23 V C 2.103 178.129 176.094 -0.114 0.000 1.081 23 V CA 3.805 66.151 62.300 0.078 0.000 1.092 23 V CB -0.749 31.063 31.823 -0.018 0.000 0.673 23 V HN -0.140 8.088 8.190 0.064 0.000 0.470 24 M N -1.577 117.967 119.600 -0.093 0.000 2.193 24 M HA -0.298 4.037 4.480 -0.242 0.000 0.265 24 M C 1.874 178.157 176.300 -0.029 0.000 1.071 24 M CA 3.290 58.515 55.300 -0.124 0.000 1.140 24 M CB -0.595 31.957 32.600 -0.080 0.000 1.369 24 M HN -0.042 8.064 8.290 -0.042 0.159 0.423 25 M N -0.598 119.023 119.600 0.035 0.000 2.117 25 M HA -0.355 4.157 4.480 0.052 0.000 0.262 25 M C 2.453 178.832 176.300 0.132 0.000 1.065 25 M CA 3.786 59.129 55.300 0.072 0.000 1.114 25 M CB -0.611 32.036 32.600 0.078 0.000 1.361 25 M HN -0.274 7.943 8.290 0.037 0.095 0.408 26 V N -1.251 118.796 119.914 0.221 0.000 2.594 26 V HA -0.517 3.740 4.120 0.228 0.000 0.253 26 V C 2.024 178.418 176.094 0.501 0.000 1.069 26 V CA 4.676 67.194 62.300 0.363 0.000 1.082 26 V CB -0.535 31.601 31.823 0.521 0.000 0.680 26 V HN -0.134 8.182 8.190 0.209 0.000 0.469 27 R N -0.016 120.691 120.500 0.346 0.000 2.061 27 R HA -0.312 4.398 4.340 0.617 0.000 0.230 27 R C 2.384 178.779 176.300 0.158 0.000 1.140 27 R CA 3.157 59.380 56.100 0.206 0.000 0.940 27 R CB -0.503 29.668 30.300 -0.215 0.000 0.839 27 R HN -0.623 7.592 8.270 0.155 0.148 0.429 28 K N -1.308 119.137 120.400 0.075 0.000 2.103 28 K HA -0.265 4.080 4.320 0.043 0.000 0.207 28 K C 2.699 179.332 176.600 0.056 0.000 1.048 28 K CA 3.363 59.681 56.287 0.053 0.000 0.930 28 K CB -0.365 32.156 32.500 0.035 0.000 0.716 28 K HN -0.295 7.982 8.250 0.045 0.000 0.444 29 T N 0.996 115.593 114.554 0.071 0.000 2.867 29 T HA -0.314 4.184 4.350 0.009 -0.143 0.268 29 T C 1.624 176.292 174.700 -0.053 0.000 1.057 29 T CA 4.205 66.315 62.100 0.017 0.000 1.136 29 T CB -0.071 68.831 68.868 0.057 0.000 0.874 29 T HN -0.112 8.174 8.240 0.101 0.015 0.466 30 V N 1.595 121.535 119.914 0.044 0.000 2.515 30 V HA -0.515 3.502 4.120 -0.172 0.000 0.250 30 V C 1.210 177.300 176.094 -0.007 0.000 1.058 30 V CA 4.088 66.385 62.300 -0.004 0.000 1.064 30 V CB -0.309 31.682 31.823 0.279 0.000 0.675 30 V HN 0.122 8.162 8.190 0.143 0.236 0.461 31 R N -3.048 117.478 120.500 0.042 0.000 2.119 31 R HA -0.183 4.181 4.340 0.040 0.000 0.222 31 R C 1.176 177.468 176.300 -0.013 0.000 1.088 31 R CA 2.617 58.734 56.100 0.029 0.000 0.984 31 R CB 0.182 30.507 30.300 0.042 0.000 0.884 31 R HN 0.093 8.259 8.270 0.070 0.146 0.447 32 N N -4.252 114.425 118.700 -0.038 0.000 2.280 32 N HA -0.015 4.710 4.740 -0.024 0.000 0.192 32 N C -0.492 174.924 175.510 -0.156 0.000 1.109 32 N CA 0.028 53.047 53.050 -0.052 0.000 0.855 32 N CB 0.599 39.086 38.487 0.001 0.000 0.974 32 N HN -0.178 8.046 8.380 -0.035 0.135 0.482 33 M N -0.974 118.492 119.600 -0.223 0.000 2.219 33 M HA 0.067 4.266 4.480 -0.468 0.000 0.280 33 M C -1.308 174.880 176.300 -0.186 0.000 1.189 33 M CA 0.615 55.721 55.300 -0.323 0.000 1.010 33 M CB 1.751 34.139 32.600 -0.353 0.000 1.422 33 M HN -0.513 7.483 8.290 -0.167 0.194 0.504 34 Q N -1.517 118.184 119.800 -0.164 0.000 2.423 34 Q HA 0.466 4.753 4.340 -0.087 0.000 0.278 34 Q C -2.740 173.201 176.000 -0.099 0.000 1.097 34 Q CA -2.767 52.977 55.803 -0.098 0.000 0.809 34 Q CB 3.330 32.036 28.738 -0.054 0.000 1.391 34 Q HN 0.057 8.213 8.270 -0.189 0.000 0.428 35 P HA -0.155 4.432 4.420 -0.080 -0.215 0.271 35 P C 0.334 177.611 177.300 -0.038 0.000 1.233 35 P CA -0.156 62.909 63.100 -0.058 0.000 0.764 35 P CB -0.162 31.519 31.700 -0.032 0.000 0.825 36 G N 5.701 114.479 108.800 -0.037 0.000 2.143 36 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.175 36 G HA3 -0.340 3.612 3.960 -0.014 0.000 0.175 36 G C -1.052 173.837 174.900 -0.019 0.000 1.004 36 G CA -0.078 45.011 45.100 -0.020 0.000 0.671 36 G HN 0.661 8.922 8.290 -0.049 0.000 0.512 37 E N -0.907 119.272 120.200 -0.036 0.000 2.396 37 E HA 0.682 5.111 4.350 -0.002 -0.080 0.251 37 E C -1.472 175.113 176.600 -0.026 0.000 0.949 37 E CA -2.431 53.955 56.400 -0.024 0.000 0.834 37 E CB 4.264 33.939 29.700 -0.042 0.000 1.309 37 E HN -0.681 7.645 8.360 -0.057 0.000 0.405 38 T N -4.275 110.276 114.554 -0.006 0.000 2.883 38 T HA 0.248 4.713 4.350 -0.025 -0.131 0.301 38 T C -1.841 172.858 174.700 -0.002 0.000 1.158 38 T CA -1.451 60.643 62.100 -0.010 0.000 1.007 38 T CB 2.329 71.199 68.868 0.003 0.000 1.186 38 T HN 0.307 8.761 8.240 0.022 -0.201 0.499 39 L N 2.311 123.516 121.223 -0.030 0.000 2.482 39 L HA 0.399 4.849 4.340 0.044 -0.083 0.269 39 L C -2.430 174.383 176.870 -0.095 0.000 0.967 39 L CA -0.129 54.703 54.840 -0.014 0.000 0.851 39 L CB 3.601 45.655 42.059 -0.009 0.000 1.242 39 L HN -0.352 7.852 8.230 -0.043 0.000 0.404 40 L N 7.337 128.468 121.223 -0.152 0.000 2.350 40 L HA 0.339 4.375 4.340 -0.508 0.000 0.275 40 L C -2.088 174.679 176.870 -0.172 0.000 1.099 40 L CA -0.737 53.906 54.840 -0.328 0.000 0.808 40 L CB 2.459 44.285 42.059 -0.388 0.000 1.149 40 L HN 0.503 8.675 8.230 -0.097 0.000 0.442 41 I N 2.709 123.181 120.570 -0.163 0.000 2.534 41 I HA 0.373 4.700 4.170 -0.008 -0.161 0.288 41 I C -1.051 175.020 176.117 -0.077 0.000 1.077 41 I CA -1.117 60.170 61.300 -0.021 0.000 1.051 41 I CB 2.597 40.679 38.000 0.136 0.000 1.234 41 I HN -0.345 7.702 8.210 -0.272 0.000 0.425 42 I N 4.928 125.473 120.570 -0.041 0.000 2.822 42 I HA 0.832 5.087 4.170 -0.161 -0.182 0.312 42 I C -0.913 175.221 176.117 0.029 0.000 1.011 42 I CA -2.268 58.993 61.300 -0.065 0.000 1.105 42 I CB 3.106 41.081 38.000 -0.042 0.000 1.291 42 I HN 0.469 8.676 8.210 -0.006 0.000 0.474 43 A N 1.707 124.563 122.820 0.059 0.000 2.512 43 A HA 0.385 4.897 4.320 0.149 -0.103 0.294 43 A C -2.184 175.516 177.584 0.194 0.000 1.054 43 A CA -0.252 51.907 52.037 0.202 0.000 0.756 43 A CB 2.899 22.141 19.000 0.402 0.000 1.293 43 A HN 0.307 8.450 8.150 -0.011 0.000 0.395 44 D N 1.877 122.342 120.400 0.109 0.000 2.388 44 D HA -0.013 4.515 4.640 -0.186 0.000 0.208 44 D C -0.096 176.297 176.300 0.155 0.000 1.035 44 D CA -0.262 53.742 54.000 0.006 0.000 0.875 44 D CB 1.202 41.982 40.800 -0.032 0.000 0.984 44 D HN -0.040 8.297 8.370 0.107 0.097 0.508 45 D N 0.685 121.201 120.400 0.195 0.000 2.443 45 D HA -0.012 4.716 4.640 0.146 0.000 0.239 45 D C 0.211 176.698 176.300 0.311 0.000 1.136 45 D CA -1.232 52.885 54.000 0.194 0.000 0.879 45 D CB 2.189 43.074 40.800 0.141 0.000 1.195 45 D HN -0.954 7.517 8.370 0.168 0.000 0.443 46 P HA 0.022 4.630 4.420 0.312 0.000 0.231 46 P C -0.712 176.628 177.300 0.068 0.000 1.168 46 P CA 1.216 64.436 63.100 0.201 0.000 0.779 46 P CB 0.369 32.158 31.700 0.149 0.000 0.844 47 A N -4.832 118.031 122.820 0.073 0.000 2.251 47 A HA 0.052 4.375 4.320 0.005 0.000 0.209 47 A C 1.134 178.736 177.584 0.031 0.000 1.187 47 A CA 1.388 53.443 52.037 0.031 0.000 0.823 47 A CB 0.003 19.023 19.000 0.033 0.000 0.846 47 A HN -0.820 7.670 8.150 0.100 -0.280 0.486 48 T N -1.143 113.457 114.554 0.076 0.000 2.976 48 T HA -0.142 4.261 4.350 0.087 0.000 0.257 48 T C 2.069 176.777 174.700 0.015 0.000 1.051 48 T CA 3.288 65.454 62.100 0.110 0.000 1.141 48 T CB -0.800 68.209 68.868 0.234 0.000 0.881 48 T HN -0.182 7.999 8.240 0.119 0.130 0.461 49 T N 1.181 115.690 114.554 -0.075 0.000 2.803 49 T HA -0.322 3.693 4.350 -0.559 0.000 0.269 49 T C 1.434 175.915 174.700 -0.365 0.000 1.052 49 T CA 3.372 65.260 62.100 -0.354 0.000 1.136 49 T CB -0.125 68.375 68.868 -0.614 0.000 0.864 49 T HN -0.439 7.766 8.240 -0.057 0.000 0.467 50 R N -2.199 118.180 120.500 -0.203 0.000 2.146 50 R HA 0.084 4.325 4.340 -0.165 0.000 0.206 50 R C 0.685 176.935 176.300 -0.084 0.000 1.049 50 R CA 2.714 58.730 56.100 -0.140 0.000 1.029 50 R CB 0.896 31.143 30.300 -0.088 0.000 0.949 50 R HN -0.240 7.918 8.270 -0.152 0.021 0.471 51 D N -0.517 119.856 120.400 -0.044 0.000 2.197 51 D HA -0.043 4.609 4.640 0.019 0.000 0.212 51 D C 2.271 178.612 176.300 0.069 0.000 0.963 51 D CA 3.389 57.398 54.000 0.014 0.000 0.864 51 D CB 0.095 40.907 40.800 0.019 0.000 1.009 51 D HN -0.296 7.942 8.370 -0.044 0.106 0.479 52 I N 0.114 120.720 120.570 0.060 0.000 2.118 52 I HA -0.301 4.033 4.170 0.274 0.000 0.241 52 I C -1.149 175.018 176.117 0.084 0.000 1.070 52 I CA 6.098 67.488 61.300 0.150 0.000 1.327 52 I CB -2.017 36.078 38.000 0.159 0.000 1.034 52 I HN -0.289 7.827 8.210 0.028 0.110 0.405 53 P HA -0.028 4.314 4.420 -0.130 0.000 0.215 53 P C 1.603 178.856 177.300 -0.078 0.000 1.157 53 P CA 2.995 66.005 63.100 -0.151 0.000 0.856 53 P CB -0.836 30.676 31.700 -0.313 0.000 0.786 54 G N -2.430 106.346 108.800 -0.040 0.000 2.517 54 G HA2 -0.324 3.640 3.960 0.006 0.000 0.222 54 G HA3 -0.324 3.745 3.960 0.038 -0.086 0.222 54 G C 1.324 176.299 174.900 0.125 0.000 1.109 54 G CA 2.037 47.154 45.100 0.029 0.000 0.746 54 G HN -0.404 7.841 8.290 -0.075 0.000 0.576 55 F N 2.063 122.011 119.950 -0.002 0.000 2.118 55 F HA -0.009 4.527 4.527 0.015 0.000 0.293 55 F C 0.712 176.514 175.800 0.004 0.000 1.102 55 F CA 0.601 58.605 58.000 0.006 0.000 1.247 55 F CB 0.230 39.223 39.000 -0.013 0.000 1.017 55 F HN -0.344 7.913 8.300 0.186 0.154 0.475 56 C N 0.363 119.186 119.300 -0.795 0.000 2.403 56 C HA -0.388 3.294 4.460 -1.296 0.000 0.277 56 C C 2.278 177.002 174.990 -0.443 0.000 1.248 56 C CA 3.067 61.605 59.018 -0.800 0.000 1.762 56 C CB -1.587 25.943 27.740 -0.351 0.000 2.014 56 C HN -0.261 7.641 8.230 -0.450 0.058 0.486 57 T N 0.841 115.266 114.554 -0.215 0.000 2.867 57 T HA -0.196 4.073 4.350 -0.134 0.000 0.268 57 T C 2.312 176.938 174.700 -0.122 0.000 1.057 57 T CA 5.212 67.233 62.100 -0.132 0.000 1.136 57 T CB -0.217 68.609 68.868 -0.071 0.000 0.874 57 T HN 0.103 8.231 8.240 -0.168 0.011 0.466 58 F N 3.514 123.364 119.950 -0.167 0.000 2.325 58 F HA -0.115 4.368 4.527 -0.073 0.000 0.299 58 F C 0.683 176.390 175.800 -0.155 0.000 1.090 58 F CA 2.387 60.331 58.000 -0.093 0.000 1.392 58 F CB 0.448 39.459 39.000 0.018 0.000 1.053 58 F HN -0.504 7.735 8.300 0.104 0.124 0.521 59 M N -4.184 115.345 119.600 -0.118 0.000 2.494 59 M HA -0.011 4.493 4.480 0.040 0.000 0.232 59 M C -1.260 174.779 176.300 -0.434 0.000 1.137 59 M CA 0.432 55.550 55.300 -0.303 0.000 1.012 59 M CB 0.679 32.950 32.600 -0.548 0.000 1.567 59 M HN -0.613 7.375 8.290 -0.309 0.117 0.486 60 E N -4.724 115.290 120.200 -0.310 0.000 3.169 60 E HA -0.410 3.890 4.350 -0.084 0.000 0.305 60 E C -1.567 175.109 176.600 0.128 0.000 0.912 60 E CA 0.933 57.288 56.400 -0.075 0.000 1.029 60 E CB -1.477 28.235 29.700 0.019 0.000 1.514 60 E HN -0.647 7.460 8.360 -0.294 0.076 0.412 61 H N -1.922 117.088 119.070 -0.100 0.000 2.523 61 H HA 0.350 4.981 4.556 -0.083 -0.125 0.345 61 H C 0.249 175.522 175.328 -0.092 0.000 1.261 61 H CA -2.393 53.587 56.048 -0.112 0.000 1.343 61 H CB 1.442 31.088 29.762 -0.193 0.000 1.650 61 H HN -0.028 8.023 8.280 -0.381 0.000 0.591 62 E N -0.920 119.323 120.200 0.071 0.000 2.222 62 E HA 0.267 4.625 4.350 0.013 0.000 0.267 62 E C -1.710 174.909 176.600 0.032 0.000 0.884 62 E CA -1.671 54.746 56.400 0.029 0.000 0.764 62 E CB 3.619 33.333 29.700 0.024 0.000 1.169 62 E HN -0.106 8.292 8.360 0.063 0.000 0.413 63 L N 5.857 127.098 121.223 0.030 0.000 2.363 63 L HA 0.103 4.622 4.340 0.076 -0.134 0.286 63 L C -0.418 176.511 176.870 0.099 0.000 1.106 63 L CA 0.175 55.054 54.840 0.064 0.000 0.859 63 L CB -0.376 41.709 42.059 0.043 0.000 1.223 63 L HN 0.473 8.713 8.230 0.015 0.000 0.446 64 V N 6.471 126.463 119.914 0.130 0.000 2.323 64 V HA -0.215 3.965 4.120 0.100 0.000 0.244 64 V C -0.045 176.174 176.094 0.210 0.000 1.041 64 V CA 2.286 64.674 62.300 0.147 0.000 1.025 64 V CB 0.199 32.107 31.823 0.141 0.000 0.656 64 V HN 0.083 8.246 8.190 0.121 0.100 0.451 65 A N -3.149 119.901 122.820 0.384 0.000 2.459 65 A HA 0.202 4.589 4.320 0.111 0.000 0.296 65 A C -2.478 175.307 177.584 0.335 0.000 1.039 65 A CA -0.605 51.596 52.037 0.274 0.000 0.698 65 A CB 2.219 21.262 19.000 0.071 0.000 1.261 65 A HN -0.780 7.729 8.150 0.480 -0.071 0.405 66 K N 2.613 123.103 120.400 0.150 0.000 2.095 66 K HA 0.447 5.222 4.320 0.596 -0.098 0.252 66 K C -0.427 176.231 176.600 0.096 0.000 0.977 66 K CA -1.164 55.304 56.287 0.301 0.000 0.900 66 K CB 1.811 34.461 32.500 0.249 0.000 1.060 66 K HN 0.270 8.558 8.250 0.062 0.000 0.449 67 E N 1.131 121.460 120.200 0.215 0.000 2.283 67 E HA 0.349 4.688 4.350 -0.018 0.000 0.258 67 E C -0.882 175.835 176.600 0.195 0.000 0.893 67 E CA -0.807 55.635 56.400 0.069 0.000 0.798 67 E CB 2.799 32.514 29.700 0.024 0.000 1.242 67 E HN 0.499 9.132 8.360 0.456 0.000 0.414 68 T N 1.661 116.321 114.554 0.177 0.000 3.516 68 T HA 0.262 4.891 4.350 0.466 0.000 0.300 68 T C -0.285 174.509 174.700 0.157 0.000 0.995 68 T CA -0.753 61.510 62.100 0.272 0.000 0.982 68 T CB -0.179 68.829 68.868 0.232 0.000 1.199 68 T HN 0.504 8.804 8.240 0.101 0.000 0.481 69 D N 1.900 122.350 120.400 0.083 0.000 2.352 69 D HA -0.045 4.621 4.640 0.042 0.000 0.232 69 D C 0.363 176.678 176.300 0.026 0.000 1.055 69 D CA 1.003 55.026 54.000 0.039 0.000 0.891 69 D CB 0.369 41.173 40.800 0.007 0.000 0.897 69 D HN 0.307 8.719 8.370 0.069 0.000 0.529 70 G N -0.995 107.822 108.800 0.028 0.000 2.760 70 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.540 70 G HA3 -0.234 3.708 3.960 -0.030 0.000 0.540 70 G C -1.172 173.639 174.900 -0.149 0.000 1.476 70 G CA -0.776 44.305 45.100 -0.033 0.000 0.949 70 G HN -0.458 7.771 8.290 0.074 0.105 0.633 71 L N 2.662 123.702 121.223 -0.305 0.000 2.613 71 L HA -0.157 3.742 4.340 -0.893 -0.095 0.304 71 L C -0.365 176.346 176.870 -0.265 0.000 1.266 71 L CA -0.091 54.440 54.840 -0.516 0.000 0.868 71 L CB -0.379 41.406 42.059 -0.455 0.000 1.111 71 L HN 0.103 8.187 8.230 -0.244 0.000 0.515 72 P HA 0.170 4.253 4.420 -0.561 0.000 0.282 72 P C -1.267 175.824 177.300 -0.348 0.000 1.249 72 P CA -0.925 61.957 63.100 -0.363 0.000 0.806 72 P CB 1.037 32.635 31.700 -0.171 0.000 0.984 73 Y N 0.039 120.308 120.300 -0.051 0.000 2.296 73 Y HA 0.026 4.640 4.550 -0.088 -0.117 0.343 73 Y C 0.352 175.966 175.900 -0.477 0.000 1.292 73 Y CA 0.479 58.481 58.100 -0.164 0.000 1.490 73 Y CB 1.142 39.606 38.460 0.007 0.000 1.359 73 Y HN 0.217 7.987 8.280 -0.849 0.000 0.599 74 R N -3.482 116.691 120.500 -0.545 0.000 2.707 74 R HA 0.958 5.144 4.340 -0.683 -0.256 0.272 74 R C -2.113 173.842 176.300 -0.575 0.000 1.011 74 R CA -1.093 54.681 56.100 -0.543 0.000 0.893 74 R CB 4.995 35.353 30.300 0.098 0.000 1.233 74 R HN 0.177 8.126 8.270 -0.357 0.106 0.464 75 Y N -3.332 117.169 120.300 0.335 0.000 2.399 75 Y HA 0.615 5.787 4.550 0.654 -0.229 0.327 75 Y C -1.116 174.828 175.900 0.073 0.000 1.111 75 Y CA -1.372 56.952 58.100 0.374 0.000 1.047 75 Y CB 2.518 41.089 38.460 0.185 0.000 1.259 75 Y HN 0.482 8.633 8.280 -0.216 0.000 0.434 76 L N 2.287 123.673 121.223 0.272 0.000 2.399 76 L HA 0.524 4.810 4.340 -0.348 -0.155 0.266 76 L C -1.055 175.871 176.870 0.094 0.000 1.114 76 L CA -1.288 53.500 54.840 -0.086 0.000 0.804 76 L CB 2.780 44.839 42.059 -0.000 0.000 1.146 76 L HN 0.948 9.565 8.230 0.861 0.130 0.451 77 I N 2.559 123.141 120.570 0.020 0.000 2.531 77 I HA 0.254 4.732 4.170 0.056 -0.275 0.283 77 I C -2.084 174.026 176.117 -0.011 0.000 1.083 77 I CA -1.225 60.091 61.300 0.027 0.000 1.071 77 I CB 2.217 40.225 38.000 0.014 0.000 1.210 77 I HN 0.187 8.276 8.210 -0.036 0.100 0.450 78 R N 7.574 128.076 120.500 0.002 0.000 2.343 78 R HA 0.035 4.549 4.340 -0.029 -0.192 0.326 78 R C -0.403 175.857 176.300 -0.068 0.000 1.055 78 R CA -0.135 55.952 56.100 -0.022 0.000 0.961 78 R CB 0.478 30.779 30.300 0.002 0.000 0.978 78 R HN 0.139 8.426 8.270 0.028 0.000 0.443 79 K N 6.737 127.055 120.400 -0.136 0.000 2.484 79 K HA -0.263 3.800 4.320 -0.429 0.000 0.280 79 K C -1.002 175.495 176.600 -0.171 0.000 1.013 79 K CA 0.952 57.077 56.287 -0.270 0.000 1.029 79 K CB 0.513 32.835 32.500 -0.297 0.000 0.902 79 K HN 0.115 8.293 8.250 -0.119 0.000 0.481 80 G N 3.405 112.114 108.800 -0.151 0.000 2.428 80 G HA2 0.128 4.061 3.960 -0.045 0.000 0.304 80 G HA3 0.128 4.082 3.960 -0.011 0.000 0.304 80 G C -2.876 172.067 174.900 0.071 0.000 1.303 80 G CA 0.004 45.087 45.100 -0.029 0.000 0.825 80 G HN -0.612 7.525 8.290 -0.255 0.000 0.484 81 G N 0.000 108.834 108.800 0.056 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 4.008 3.960 0.081 0.000 0.000 81 G CA 0.000 45.142 45.100 0.070 0.000 0.000 81 G HN 0.000 8.306 8.290 0.027 0.000 0.000