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 2djw_1_I DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 3.512 124.079 120.570 -0.006 0.000 2.355 2 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 2 I C -0.141 175.964 176.117 -0.021 0.000 0.999 2 I CA -0.657 60.644 61.300 0.001 0.000 1.163 2 I CB 2.023 40.033 38.000 0.017 0.000 1.316 2 I HN 0.620 nan 8.210 nan 0.000 0.454 3 T N 5.190 119.727 114.554 -0.029 0.000 2.897 3 T HA 0.640 4.990 4.350 -0.000 0.000 0.294 3 T C 0.025 174.685 174.700 -0.066 0.000 1.004 3 T CA -0.476 61.571 62.100 -0.089 0.000 1.106 3 T CB 1.354 70.157 68.868 -0.108 0.000 0.949 3 T HN 0.712 nan 8.240 nan 0.000 0.520 4 A N 2.184 124.916 122.820 -0.147 0.000 2.486 4 A HA 0.742 5.062 4.320 -0.000 0.000 0.300 4 A C -1.324 176.145 177.584 -0.191 0.000 1.048 4 A CA -0.839 51.164 52.037 -0.056 0.000 0.696 4 A CB 1.033 20.031 19.000 -0.004 0.000 1.278 4 A HN 0.735 nan 8.150 nan 0.000 0.405 5 F N 1.768 121.708 119.950 -0.017 0.000 2.361 5 F HA 0.478 5.005 4.527 0.001 0.000 0.364 5 F C 0.110 175.883 175.800 -0.045 0.000 1.120 5 F CA -0.539 57.447 58.000 -0.022 0.000 1.102 5 F CB 1.931 40.914 39.000 -0.028 0.000 1.183 5 F HN 0.258 nan 8.300 nan 0.000 0.476 6 V N 5.452 125.410 119.914 0.073 0.000 2.370 6 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 6 V C -0.268 175.811 176.094 -0.024 0.000 1.029 6 V CA -0.710 61.594 62.300 0.007 0.000 0.870 6 V CB 1.153 32.972 31.823 -0.007 0.000 0.984 6 V HN 0.368 nan 8.190 nan 0.000 0.451 7 L N 6.660 127.793 121.223 -0.150 0.000 2.289 7 L HA 0.594 4.933 4.340 -0.000 0.000 0.285 7 L C -0.307 176.443 176.870 -0.201 0.000 1.049 7 L CA -0.200 54.465 54.840 -0.291 0.000 0.804 7 L CB 1.143 42.695 42.059 -0.845 0.000 1.195 7 L HN 0.467 nan 8.230 nan 0.000 0.428 8 I N 3.186 123.793 120.570 0.062 0.000 2.466 8 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 8 I C 0.089 176.403 176.117 0.328 0.000 1.026 8 I CA -0.507 60.898 61.300 0.176 0.000 1.078 8 I CB 1.689 39.745 38.000 0.094 0.000 1.249 8 I HN 0.442 nan 8.210 nan 0.000 0.429 9 R N 7.609 128.305 120.500 0.328 0.000 2.278 9 R HA 0.490 4.829 4.340 -0.000 0.000 0.322 9 R C -2.656 173.696 176.300 0.087 0.000 1.058 9 R CA -1.482 54.714 56.100 0.160 0.000 0.991 9 R CB 0.864 31.181 30.300 0.029 0.000 1.140 9 R HN 0.305 nan 8.270 nan 0.000 0.518 10 P HA 0.157 nan 4.420 nan 0.000 0.281 10 P C -1.063 176.252 177.300 0.025 0.000 1.264 10 P CA -0.722 62.405 63.100 0.044 0.000 0.824 10 P CB 0.921 32.647 31.700 0.043 0.000 1.092 11 R N 0.513 121.024 120.500 0.019 0.000 2.638 11 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 11 R C 1.763 178.070 176.300 0.011 0.000 1.006 11 R CA 0.903 57.009 56.100 0.011 0.000 1.088 11 R CB -0.321 29.985 30.300 0.011 0.000 0.950 11 R HN 0.695 nan 8.270 nan 0.000 0.419 12 G N 3.450 112.254 108.800 0.006 0.000 2.599 12 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 12 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 12 G C 0.933 175.838 174.900 0.009 0.000 1.193 12 G CA 1.134 46.237 45.100 0.006 0.000 0.778 12 G HN 0.868 nan 8.290 nan 0.000 0.589 13 N N -0.203 118.502 118.700 0.008 0.000 2.416 13 N HA 0.056 4.795 4.740 -0.000 0.000 0.215 13 N C 0.965 176.480 175.510 0.009 0.000 1.208 13 N CA 0.044 53.098 53.050 0.008 0.000 0.834 13 N CB 0.192 38.683 38.487 0.006 0.000 1.072 13 N HN 0.220 nan 8.380 nan 0.000 0.472 14 R N -0.398 120.109 120.500 0.012 0.000 2.541 14 R HA 0.205 4.544 4.340 -0.000 0.000 0.332 14 R C 1.373 177.683 176.300 0.017 0.000 0.951 14 R CA -0.078 56.030 56.100 0.013 0.000 1.136 14 R CB 0.038 30.346 30.300 0.014 0.000 1.449 14 R HN 0.034 nan 8.270 nan 0.000 0.531 15 V N 1.550 121.475 119.914 0.019 0.000 2.233 15 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 15 V C 2.326 178.433 176.094 0.021 0.000 1.050 15 V CA 1.973 64.288 62.300 0.025 0.000 1.010 15 V CB -0.352 31.488 31.823 0.027 0.000 0.637 15 V HN 0.308 nan 8.190 nan 0.000 0.444 16 Q N -0.410 119.400 119.800 0.017 0.000 2.020 16 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 16 Q C 2.459 178.463 176.000 0.007 0.000 0.982 16 Q CA 1.789 57.599 55.803 0.012 0.000 0.838 16 Q CB -0.501 28.243 28.738 0.010 0.000 0.899 16 Q HN 0.671 nan 8.270 nan 0.000 0.423 17 A N 0.781 123.605 122.820 0.007 0.000 1.903 17 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 17 A C 2.037 179.624 177.584 0.004 0.000 1.191 17 A CA 1.547 53.587 52.037 0.005 0.000 0.638 17 A CB -0.737 18.266 19.000 0.006 0.000 0.823 17 A HN 0.315 nan 8.150 nan 0.000 0.451 18 L N -1.207 120.021 121.223 0.009 0.000 2.162 18 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 18 L C 2.841 179.715 176.870 0.006 0.000 1.086 18 L CA 0.734 55.580 54.840 0.010 0.000 0.778 18 L CB -0.717 41.354 42.059 0.019 0.000 0.928 18 L HN 0.464 nan 8.230 nan 0.000 0.446 19 G N -0.051 108.753 108.800 0.007 0.000 2.476 19 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 19 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 19 G C 1.442 176.330 174.900 -0.020 0.000 1.164 19 G CA 0.844 45.942 45.100 -0.004 0.000 0.768 19 G HN 0.404 nan 8.290 nan 0.000 0.560 20 E N 0.391 120.581 120.200 -0.016 0.000 2.106 20 E HA 0.058 4.407 4.350 -0.000 0.000 0.192 20 E C 2.936 179.524 176.600 -0.020 0.000 0.984 20 E CA 0.582 56.969 56.400 -0.021 0.000 0.806 20 E CB -0.151 29.540 29.700 -0.014 0.000 0.750 20 E HN 0.415 nan 8.360 nan 0.000 0.458 21 A N 1.461 124.273 122.820 -0.012 0.000 1.877 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 21 A C 2.084 179.658 177.584 -0.016 0.000 1.186 21 A CA 1.130 53.161 52.037 -0.011 0.000 0.620 21 A CB -0.389 18.608 19.000 -0.005 0.000 0.822 21 A HN 0.116 nan 8.150 nan 0.000 0.443 22 I N 0.098 120.658 120.570 -0.017 0.000 2.394 22 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 22 I C 2.814 178.909 176.117 -0.037 0.000 1.136 22 I CA 1.140 62.426 61.300 -0.022 0.000 1.425 22 I CB -1.694 36.296 38.000 -0.017 0.000 1.079 22 I HN 0.346 nan 8.210 nan 0.000 0.425 23 A N 0.393 123.185 122.820 -0.046 0.000 2.019 23 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 23 A C 2.125 179.681 177.584 -0.048 0.000 1.164 23 A CA 1.179 53.180 52.037 -0.061 0.000 0.644 23 A CB -0.307 18.650 19.000 -0.072 0.000 0.805 23 A HN 0.304 nan 8.150 nan 0.000 0.449 24 E N 0.385 120.564 120.200 -0.035 0.000 2.047 24 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 24 E C 0.736 177.319 176.600 -0.027 0.000 0.987 24 E CA 0.168 56.551 56.400 -0.028 0.000 0.799 24 E CB -0.721 28.966 29.700 -0.021 0.000 0.752 24 E HN 0.653 nan 8.360 nan 0.000 0.449 25 L N 2.689 123.897 121.223 -0.026 0.000 2.653 25 L HA -0.101 4.239 4.340 -0.000 0.000 0.288 25 L C -1.289 175.564 176.870 -0.028 0.000 1.243 25 L CA -0.714 54.111 54.840 -0.024 0.000 0.906 25 L CB -0.304 41.741 42.059 -0.023 0.000 1.154 25 L HN -0.017 nan 8.230 nan 0.000 0.498 26 P HA -0.152 nan 4.420 nan 0.000 0.218 26 P C 1.001 178.284 177.300 -0.029 0.000 1.149 26 P CA 1.087 64.172 63.100 -0.025 0.000 0.817 26 P CB 0.237 31.925 31.700 -0.019 0.000 0.785 27 Q N -1.113 118.669 119.800 -0.030 0.000 2.331 27 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 27 Q C 0.452 176.423 176.000 -0.048 0.000 0.944 27 Q CA 0.364 56.145 55.803 -0.036 0.000 0.892 27 Q CB -0.581 28.138 28.738 -0.032 0.000 0.983 27 Q HN 0.065 nan 8.270 nan 0.000 0.482 28 V N 1.531 121.415 119.914 -0.049 0.000 2.450 28 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 28 V C 0.891 176.945 176.094 -0.067 0.000 1.019 28 V CA 0.491 62.754 62.300 -0.062 0.000 1.062 28 V CB 0.661 32.448 31.823 -0.059 0.000 0.979 28 V HN 0.325 nan 8.190 nan 0.000 0.477 29 A N 4.841 127.616 122.820 -0.075 0.000 1.924 29 A HA 0.235 4.555 4.320 -0.000 0.000 0.211 29 A C 0.773 178.310 177.584 -0.079 0.000 1.198 29 A CA 0.460 52.457 52.037 -0.067 0.000 0.657 29 A CB 0.189 19.152 19.000 -0.062 0.000 0.852 29 A HN 0.767 nan 8.150 nan 0.000 0.454 30 E N -1.825 118.320 120.200 -0.093 0.000 2.383 30 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 30 E C -1.843 174.626 176.600 -0.218 0.000 0.918 30 E CA -0.575 55.721 56.400 -0.173 0.000 0.764 30 E CB 2.769 32.470 29.700 0.002 0.000 1.252 30 E HN 0.172 nan 8.360 nan 0.000 0.449 31 V N 2.585 122.220 119.914 -0.464 0.000 2.891 31 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 31 V C -2.169 173.640 176.094 -0.475 0.000 1.171 31 V CA -0.366 61.763 62.300 -0.285 0.000 0.943 31 V CB 1.169 32.913 31.823 -0.132 0.000 1.037 31 V HN 0.696 nan 8.190 nan 0.000 0.427 32 Y N 2.542 122.855 120.300 0.022 0.000 2.576 32 Y HA 0.659 5.209 4.550 0.000 0.000 0.346 32 Y C 0.406 176.326 175.900 0.033 0.000 1.018 32 Y CA -0.745 57.371 58.100 0.026 0.000 1.050 32 Y CB 2.435 40.914 38.460 0.032 0.000 1.280 32 Y HN 0.567 nan 8.280 nan 0.000 0.474 33 S N 1.665 117.486 115.700 0.202 0.000 2.475 33 S HA 0.671 5.141 4.470 -0.000 0.000 0.281 33 S C -0.846 173.833 174.600 0.132 0.000 1.198 33 S CA -0.605 57.674 58.200 0.133 0.000 1.063 33 S CB -0.037 63.217 63.200 0.090 0.000 0.972 33 S HN 0.512 nan 8.310 nan 0.000 0.486 34 V N 2.204 122.182 119.914 0.107 0.000 3.001 34 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 34 V C 0.276 176.406 176.094 0.060 0.000 1.099 34 V CA -1.096 61.251 62.300 0.079 0.000 0.989 34 V CB 1.128 33.002 31.823 0.086 0.000 1.040 34 V HN 0.815 nan 8.190 nan 0.000 0.434 35 T N -0.051 114.526 114.554 0.038 0.000 2.802 35 T HA 0.701 5.051 4.350 -0.000 0.000 0.305 35 T C 0.740 175.463 174.700 0.038 0.000 1.053 35 T CA 0.603 62.721 62.100 0.029 0.000 1.058 35 T CB 0.769 69.645 68.868 0.014 0.000 0.988 35 T HN 2.703 nan 8.240 nan 0.000 0.539 36 G N 1.914 110.730 108.800 0.027 0.000 2.378 36 G HA2 0.041 4.001 3.960 -0.000 0.000 0.198 36 G HA3 0.041 4.001 3.960 -0.000 0.000 0.198 36 G C -2.189 172.716 174.900 0.009 0.000 1.223 36 G CA -0.277 44.841 45.100 0.029 0.000 1.088 36 G HN 0.780 nan 8.290 nan 0.000 0.530 37 P HA 0.321 nan 4.420 nan 0.000 0.252 37 P C -0.391 176.724 177.300 -0.308 0.000 1.218 37 P CA 0.707 63.720 63.100 -0.145 0.000 0.807 37 P CB 0.246 31.848 31.700 -0.165 0.000 1.072 38 Y N 0.123 120.435 120.300 0.020 0.000 2.326 38 Y HA 0.203 4.753 4.550 -0.001 0.000 0.331 38 Y C 0.935 176.855 175.900 0.033 0.000 0.962 38 Y CA -0.644 57.472 58.100 0.028 0.000 1.167 38 Y CB 1.442 39.923 38.460 0.034 0.000 1.148 38 Y HN -0.259 nan 8.280 nan 0.000 0.463 39 D N 2.078 122.569 120.400 0.151 0.000 2.178 39 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 39 D C -0.231 176.140 176.300 0.119 0.000 0.974 39 D CA 1.410 55.471 54.000 0.103 0.000 0.841 39 D CB 0.290 41.130 40.800 0.066 0.000 0.953 39 D HN 0.310 nan 8.370 nan 0.000 0.478 40 L N 0.156 121.463 121.223 0.140 0.000 2.354 40 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 40 L C -0.991 175.957 176.870 0.130 0.000 1.005 40 L CA -0.971 53.943 54.840 0.122 0.000 0.819 40 L CB 2.757 44.868 42.059 0.087 0.000 1.311 40 L HN -0.287 nan 8.230 nan 0.000 0.423 41 V N 1.624 121.620 119.914 0.137 0.000 2.524 41 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 41 V C -0.170 176.004 176.094 0.134 0.000 1.035 41 V CA -0.590 61.792 62.300 0.136 0.000 0.867 41 V CB 1.691 33.620 31.823 0.177 0.000 1.004 41 V HN 0.825 nan 8.190 nan 0.000 0.426 42 A N 4.932 127.794 122.820 0.070 0.000 2.274 42 A HA 0.789 5.109 4.320 -0.000 0.000 0.309 42 A C -0.729 176.846 177.584 -0.015 0.000 1.226 42 A CA -0.444 51.604 52.037 0.019 0.000 0.853 42 A CB 0.825 19.817 19.000 -0.014 0.000 1.146 42 A HN 0.848 nan 8.150 nan 0.000 0.518 43 L N 4.364 125.559 121.223 -0.047 0.000 2.278 43 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 43 L C -0.522 176.242 176.870 -0.177 0.000 1.072 43 L CA 0.347 55.066 54.840 -0.203 0.000 0.819 43 L CB 0.870 42.835 42.059 -0.157 0.000 1.176 43 L HN 0.417 nan 8.230 nan 0.000 0.435 44 V N 5.799 125.587 119.914 -0.211 0.000 2.513 44 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 44 V C -0.095 175.919 176.094 -0.134 0.000 1.035 44 V CA -0.883 61.337 62.300 -0.133 0.000 0.889 44 V CB 1.699 33.468 31.823 -0.090 0.000 0.988 44 V HN 0.613 nan 8.190 nan 0.000 0.440 45 R N 4.448 124.893 120.500 -0.091 0.000 2.514 45 R HA 0.783 5.123 4.340 -0.000 0.000 0.301 45 R C -1.347 174.925 176.300 -0.047 0.000 0.962 45 R CA -0.628 55.430 56.100 -0.071 0.000 0.882 45 R CB 2.000 32.263 30.300 -0.061 0.000 1.143 45 R HN 0.576 nan 8.270 nan 0.000 0.452 46 L N 1.785 122.987 121.223 -0.035 0.000 2.401 46 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 46 L C 1.191 178.053 176.870 -0.013 0.000 0.991 46 L CA -0.795 54.033 54.840 -0.021 0.000 0.818 46 L CB 2.135 44.185 42.059 -0.014 0.000 1.321 46 L HN 0.473 nan 8.230 nan 0.000 0.413 47 K N 1.827 122.220 120.400 -0.010 0.000 1.978 47 K HA -0.099 4.221 4.320 -0.000 0.000 0.214 47 K C -0.224 176.376 176.600 -0.001 0.000 1.049 47 K CA 2.047 58.330 56.287 -0.006 0.000 0.939 47 K CB 0.096 32.592 32.500 -0.006 0.000 0.721 47 K HN 0.790 nan 8.250 nan 0.000 0.441 48 D N -2.210 118.190 120.400 0.001 0.000 2.602 48 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 48 D C 0.767 177.072 176.300 0.008 0.000 1.209 48 D CA -0.214 53.789 54.000 0.006 0.000 0.831 48 D CB 1.218 42.021 40.800 0.005 0.000 1.478 48 D HN -0.077 nan 8.370 nan 0.000 0.438 49 V N -1.618 118.305 119.914 0.015 0.000 2.527 49 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 49 V C 1.661 177.763 176.094 0.012 0.000 1.081 49 V CA 1.839 64.150 62.300 0.018 0.000 1.092 49 V CB -1.064 30.776 31.823 0.027 0.000 0.673 49 V HN 0.529 nan 8.190 nan 0.000 0.470 50 E N 0.658 120.863 120.200 0.008 0.000 2.160 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 50 E C 2.229 178.831 176.600 0.003 0.000 0.991 50 E CA 1.604 58.007 56.400 0.005 0.000 0.810 50 E CB -0.399 29.303 29.700 0.004 0.000 0.742 50 E HN 0.835 nan 8.360 nan 0.000 0.466 51 E N -0.228 119.973 120.200 0.002 0.000 2.338 51 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 51 E C 1.724 178.322 176.600 -0.002 0.000 1.007 51 E CA 0.159 56.558 56.400 -0.002 0.000 0.849 51 E CB -0.033 29.664 29.700 -0.005 0.000 0.774 51 E HN 0.217 nan 8.360 nan 0.000 0.506 52 L N 0.727 121.950 121.223 0.001 0.000 2.362 52 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 52 L C 1.704 178.576 176.870 0.003 0.000 1.134 52 L CA 1.187 56.028 54.840 0.002 0.000 0.807 52 L CB 0.021 42.085 42.059 0.008 0.000 0.927 52 L HN 0.076 nan 8.230 nan 0.000 0.447 53 D N -0.593 119.809 120.400 0.003 0.000 2.178 53 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 53 D C 1.676 177.977 176.300 0.001 0.000 0.974 53 D CA 1.224 55.227 54.000 0.004 0.000 0.841 53 D CB 0.206 41.008 40.800 0.004 0.000 0.953 53 D HN 0.358 nan 8.370 nan 0.000 0.478 54 D N -1.352 119.047 120.400 -0.001 0.000 2.162 54 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 54 D C 1.943 178.240 176.300 -0.004 0.000 0.967 54 D CA 0.544 54.542 54.000 -0.003 0.000 0.840 54 D CB 0.303 41.101 40.800 -0.004 0.000 0.972 54 D HN 0.092 nan 8.370 nan 0.000 0.482 55 V N -0.707 119.203 119.914 -0.006 0.000 2.488 55 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 55 V C 1.737 177.829 176.094 -0.005 0.000 1.046 55 V CA 1.191 63.485 62.300 -0.009 0.000 1.053 55 V CB 0.183 31.997 31.823 -0.015 0.000 0.679 55 V HN 0.047 nan 8.190 nan 0.000 0.458 56 V N -0.040 119.873 119.914 -0.001 0.000 2.403 56 V HA -0.081 4.039 4.120 -0.000 0.000 0.239 56 V C 2.600 178.698 176.094 0.006 0.000 1.041 56 V CA 2.272 64.573 62.300 0.003 0.000 1.051 56 V CB -0.570 31.255 31.823 0.004 0.000 0.704 56 V HN 0.572 nan 8.190 nan 0.000 0.472 57 T N -0.768 113.790 114.554 0.006 0.000 2.770 57 T HA -0.174 4.176 4.350 -0.000 0.000 0.263 57 T C 1.908 176.612 174.700 0.006 0.000 1.039 57 T CA 1.386 63.490 62.100 0.008 0.000 1.142 57 T CB -0.123 68.750 68.868 0.008 0.000 0.868 57 T HN 0.251 nan 8.240 nan 0.000 0.435 58 Q N 0.648 120.451 119.800 0.004 0.000 1.984 58 Q HA 0.226 4.566 4.340 -0.000 0.000 0.196 58 Q C 2.601 178.602 176.000 0.002 0.000 0.975 58 Q CA 1.598 57.403 55.803 0.002 0.000 0.827 58 Q CB -1.077 27.661 28.738 0.001 0.000 0.894 58 Q HN 0.502 nan 8.270 nan 0.000 0.438 59 G N 0.290 109.090 108.800 -0.000 0.000 2.484 59 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 59 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 59 G C 1.416 176.316 174.900 0.000 0.000 1.219 59 G CA 1.043 46.142 45.100 -0.002 0.000 0.791 59 G HN 0.299 nan 8.290 nan 0.000 0.550 60 I N 0.059 120.631 120.570 0.003 0.000 2.235 60 I HA 0.049 4.218 4.170 -0.000 0.000 0.241 60 I C 2.589 178.714 176.117 0.012 0.000 1.085 60 I CA 0.492 61.796 61.300 0.007 0.000 1.378 60 I CB -0.142 37.863 38.000 0.009 0.000 1.076 60 I HN 0.060 nan 8.210 nan 0.000 0.415 61 L N 0.560 121.791 121.223 0.013 0.000 2.376 61 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 61 L C 2.609 179.487 176.870 0.014 0.000 1.133 61 L CA 0.871 55.720 54.840 0.016 0.000 0.816 61 L CB -0.403 41.666 42.059 0.017 0.000 0.933 61 L HN 0.335 nan 8.230 nan 0.000 0.449 62 S N -0.338 115.368 115.700 0.010 0.000 2.453 62 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 62 S C 0.883 175.489 174.600 0.008 0.000 1.005 62 S CA 0.122 58.327 58.200 0.008 0.000 0.949 62 S CB -0.569 62.634 63.200 0.006 0.000 0.774 62 S HN 0.240 nan 8.310 nan 0.000 0.510 63 L N 2.183 123.412 121.223 0.009 0.000 2.397 63 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 63 L C 0.496 177.373 176.870 0.012 0.000 1.148 63 L CA -0.580 54.265 54.840 0.009 0.000 0.825 63 L CB 0.237 42.301 42.059 0.009 0.000 1.117 63 L HN 0.179 nan 8.230 nan 0.000 0.456 64 E N 1.891 122.097 120.200 0.010 0.000 2.413 64 E HA 0.273 4.623 4.350 -0.000 0.000 0.263 64 E C 0.993 177.601 176.600 0.013 0.000 1.015 64 E CA 0.843 57.249 56.400 0.011 0.000 0.916 64 E CB 0.710 30.415 29.700 0.008 0.000 0.947 64 E HN 0.696 nan 8.360 nan 0.000 0.440 65 G N 2.577 111.386 108.800 0.014 0.000 2.176 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 65 G C 0.027 174.941 174.900 0.023 0.000 0.979 65 G CA 0.093 45.203 45.100 0.016 0.000 0.641 65 G HN 0.606 nan 8.290 nan 0.000 0.530 66 V N 1.639 121.569 119.914 0.026 0.000 2.397 66 V HA 0.237 4.357 4.120 -0.000 0.000 0.262 66 V C 1.433 177.550 176.094 0.039 0.000 1.047 66 V CA 0.924 63.246 62.300 0.037 0.000 1.003 66 V CB 0.875 32.721 31.823 0.037 0.000 1.037 66 V HN 0.539 nan 8.190 nan 0.000 0.480 67 E N 3.854 124.079 120.200 0.043 0.000 2.014 67 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 67 E C 0.714 177.349 176.600 0.058 0.000 0.980 67 E CA 0.624 57.047 56.400 0.039 0.000 0.807 67 E CB 0.273 29.988 29.700 0.025 0.000 0.770 67 E HN 0.443 nan 8.360 nan 0.000 0.451 68 R N 0.436 120.991 120.500 0.092 0.000 2.750 68 R HA 0.374 4.714 4.340 -0.000 0.000 0.281 68 R C -0.472 175.939 176.300 0.185 0.000 0.972 68 R CA -0.247 55.939 56.100 0.143 0.000 0.912 68 R CB 2.059 32.471 30.300 0.186 0.000 1.187 68 R HN 0.068 nan 8.270 nan 0.000 0.464 69 T N -0.092 114.543 114.554 0.134 0.000 2.942 69 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 69 T C -1.194 173.519 174.700 0.022 0.000 1.044 69 T CA -0.497 61.645 62.100 0.071 0.000 1.023 69 T CB 1.308 70.197 68.868 0.034 0.000 1.123 69 T HN 0.621 nan 8.240 nan 0.000 0.512 70 E N 1.557 121.683 120.200 -0.123 0.000 2.454 70 E HA 0.262 4.612 4.350 -0.000 0.000 0.315 70 E C -1.531 174.989 176.600 -0.134 0.000 0.907 70 E CA -0.481 55.836 56.400 -0.138 0.000 0.797 70 E CB 1.111 30.682 29.700 -0.216 0.000 1.396 70 E HN 0.645 nan 8.360 nan 0.000 0.389 71 T N 4.220 118.747 114.554 -0.045 0.000 2.743 71 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 71 T C -0.278 174.437 174.700 0.024 0.000 0.945 71 T CA -0.492 61.605 62.100 -0.007 0.000 1.030 71 T CB 0.375 69.251 68.868 0.013 0.000 0.912 71 T HN 0.230 nan 8.240 nan 0.000 0.483 72 L N 4.467 125.725 121.223 0.058 0.000 2.353 72 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 72 L C -0.028 176.940 176.870 0.163 0.000 1.085 72 L CA -0.239 54.653 54.840 0.086 0.000 0.938 72 L CB 0.014 42.099 42.059 0.042 0.000 1.312 72 L HN 0.577 nan 8.230 nan 0.000 0.429 73 L N 2.395 123.698 121.223 0.133 0.000 2.380 73 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 73 L C 0.508 177.468 176.870 0.150 0.000 1.138 73 L CA -0.041 54.884 54.840 0.142 0.000 0.832 73 L CB 0.994 43.127 42.059 0.124 0.000 1.124 73 L HN 0.655 nan 8.230 nan 0.000 0.454 74 A N 4.411 127.305 122.820 0.124 0.000 2.274 74 A HA 0.437 4.757 4.320 -0.000 0.000 0.309 74 A C -0.093 177.514 177.584 0.038 0.000 1.226 74 A CA -0.509 51.538 52.037 0.016 0.000 0.853 74 A CB 0.242 19.293 19.000 0.084 0.000 1.146 74 A HN 0.816 nan 8.150 nan 0.000 0.518 75 F N 0.805 120.792 119.950 0.062 0.000 2.727 75 F HA 0.485 5.012 4.527 -0.001 0.000 0.302 75 F C 0.612 176.418 175.800 0.010 0.000 1.107 75 F CA -0.403 57.615 58.000 0.031 0.000 1.277 75 F CB 0.331 39.346 39.000 0.025 0.000 1.079 75 F HN 0.442 nan 8.300 nan 0.000 0.594 76 R N 1.683 122.050 120.500 -0.221 0.000 2.575 76 R HA 0.746 5.086 4.340 -0.000 0.000 0.293 76 R C -1.439 174.745 176.300 -0.193 0.000 0.983 76 R CA -0.459 55.555 56.100 -0.143 0.000 0.887 76 R CB 2.065 32.303 30.300 -0.102 0.000 1.184 76 R HN 0.231 nan 8.270 nan 0.000 0.445 77 A N 3.512 126.214 122.820 -0.196 0.000 2.312 77 A HA 0.591 4.911 4.320 -0.000 0.000 0.328 77 A C -1.467 175.939 177.584 -0.296 0.000 1.158 77 A CA -0.462 51.503 52.037 -0.119 0.000 0.821 77 A CB 0.701 19.673 19.000 -0.047 0.000 1.170 77 A HN 0.699 nan 8.150 nan 0.000 0.490 78 Y N 2.206 122.498 120.300 -0.014 0.000 2.712 78 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 78 Y C -1.644 174.256 175.900 -0.001 0.000 0.995 78 Y CA -1.381 56.713 58.100 -0.009 0.000 1.283 78 Y CB 0.247 38.697 38.460 -0.016 0.000 1.092 78 Y HN 0.628 nan 8.280 nan 0.000 0.519 79 P HA 0.407 nan 4.420 nan 0.000 0.288 79 P C -0.221 177.113 177.300 0.058 0.000 1.291 79 P CA -0.600 62.530 63.100 0.051 0.000 0.766 79 P CB 0.529 32.239 31.700 0.016 0.000 1.242 80 R N 0.000 120.523 120.500 0.038 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.119 56.100 0.032 0.000 0.921 80 R CB 0.000 30.319 30.300 0.032 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535