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 3cjx_1_B DATA FIRST_RESID 11 DATA SEQUENCE EKLLTVDTTA HPFLKALGGH EGTDIFPLFX DPYNGLXVXR ASFAPGLTLP DATA SEQUENCE LHFHTGTVHX YTISGCWYYT EYPGQKQTAG CYLYEPGGSI HQFNTPRDNE DATA SEQUENCE GQTEVIFXLS GCNVNFXXXX XXXXLSDAGV IKNWVDRAIR EQDNGLRYIA DATA SEQUENCE AAVPTYAA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.604 176.600 0.006 0.000 1.382 11 E CA 0.000 56.403 56.400 0.004 0.000 0.976 11 E CB 0.000 29.703 29.700 0.005 0.000 0.812 12 K N -0.355 120.048 120.400 0.006 0.000 6.958 12 K HA -0.069 4.250 4.320 -0.000 0.000 0.778 12 K C -0.575 176.031 176.600 0.011 0.000 2.415 12 K CA 0.623 56.914 56.287 0.008 0.000 1.749 12 K CB -1.834 30.670 32.500 0.006 0.000 2.102 12 K HN 1.250 nan 8.250 nan 0.000 0.285 13 L N 4.744 125.974 121.223 0.012 0.000 2.331 13 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 13 L C 0.655 177.538 176.870 0.021 0.000 1.106 13 L CA -0.071 54.778 54.840 0.014 0.000 0.824 13 L CB 1.105 43.171 42.059 0.011 0.000 1.142 13 L HN 0.668 nan 8.230 nan 0.000 0.443 14 L N 4.516 125.757 121.223 0.030 0.000 2.356 14 L HA 0.305 4.645 4.340 -0.000 0.000 0.282 14 L C 0.270 177.169 176.870 0.049 0.000 1.132 14 L CA 0.075 54.941 54.840 0.044 0.000 0.923 14 L CB 0.167 42.265 42.059 0.065 0.000 1.278 14 L HN 0.604 nan 8.230 nan 0.000 0.436 15 T N 2.318 116.898 114.554 0.044 0.000 2.900 15 T HA 0.706 5.055 4.350 -0.000 0.000 0.295 15 T C -0.885 173.848 174.700 0.054 0.000 1.044 15 T CA -0.384 61.740 62.100 0.040 0.000 0.995 15 T CB 1.885 70.767 68.868 0.024 0.000 1.072 15 T HN 0.083 nan 8.240 nan 0.000 0.473 16 V N 3.808 123.750 119.914 0.047 0.000 2.638 16 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 16 V C -0.977 175.102 176.094 -0.024 0.000 1.052 16 V CA -0.877 61.460 62.300 0.061 0.000 0.885 16 V CB 2.010 33.898 31.823 0.107 0.000 0.999 16 V HN 0.915 nan 8.190 nan 0.000 0.424 17 D N 2.759 123.152 120.400 -0.010 0.000 2.454 17 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 17 D C 1.192 177.376 176.300 -0.194 0.000 1.081 17 D CA -0.107 53.851 54.000 -0.070 0.000 0.864 17 D CB 1.830 42.627 40.800 -0.006 0.000 1.040 17 D HN 0.698 nan 8.370 nan 0.000 0.517 18 T N -0.317 113.979 114.554 -0.431 0.000 3.227 18 T HA -0.082 4.268 4.350 -0.000 0.000 0.257 18 T C 1.326 175.944 174.700 -0.137 0.000 1.162 18 T CA 0.993 62.625 62.100 -0.781 0.000 1.051 18 T CB -0.330 68.083 68.868 -0.760 0.000 0.953 18 T HN 0.352 nan 8.240 nan 0.000 0.535 19 T N -2.928 111.606 114.554 -0.033 0.000 3.023 19 T HA 0.565 4.915 4.350 -0.000 0.000 0.253 19 T C 1.852 176.577 174.700 0.043 0.000 1.038 19 T CA 0.192 62.322 62.100 0.050 0.000 0.962 19 T CB -0.007 68.873 68.868 0.021 0.000 1.018 19 T HN 0.363 nan 8.240 nan 0.000 0.521 20 A N 0.922 123.752 122.820 0.016 0.000 2.218 20 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 20 A C 0.518 177.873 177.584 -0.382 0.000 1.168 20 A CA 0.019 51.969 52.037 -0.144 0.000 0.804 20 A CB -0.237 18.670 19.000 -0.154 0.000 0.834 20 A HN 0.679 nan 8.150 nan 0.000 0.482 21 H N -1.444 117.783 119.070 0.262 0.000 3.017 21 H HA 0.353 4.909 4.556 -0.000 0.000 0.346 21 H C -2.986 172.546 175.328 0.340 0.000 1.286 21 H CA -1.564 54.639 56.048 0.259 0.000 1.120 21 H CB 1.367 31.269 29.762 0.234 0.000 1.860 21 H HN 0.049 nan 8.280 nan 0.000 0.542 22 P HA 0.177 nan 4.420 nan 0.000 0.276 22 P C -0.230 177.312 177.300 0.403 0.000 1.244 22 P CA -0.405 62.907 63.100 0.353 0.000 0.801 22 P CB 0.621 32.443 31.700 0.203 0.000 1.006 23 F N 0.040 120.086 119.950 0.159 0.000 2.490 23 F HA 0.101 4.628 4.527 -0.000 0.000 0.336 23 F C 1.179 176.985 175.800 0.011 0.000 1.178 23 F CA -0.136 57.927 58.000 0.105 0.000 1.301 23 F CB -0.298 38.772 39.000 0.117 0.000 1.175 23 F HN 0.048 nan 8.300 nan 0.000 0.593 24 L N 4.170 125.452 121.223 0.099 0.000 2.361 24 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 24 L C 0.269 177.298 176.870 0.265 0.000 1.113 24 L CA -0.515 54.397 54.840 0.121 0.000 0.849 24 L CB 0.051 42.181 42.059 0.118 0.000 1.155 24 L HN 0.353 nan 8.230 nan 0.000 0.452 25 K N 3.232 123.772 120.400 0.232 0.000 2.218 25 K HA 0.377 4.697 4.320 -0.000 0.000 0.276 25 K C 0.472 177.227 176.600 0.257 0.000 1.022 25 K CA -0.171 56.237 56.287 0.201 0.000 0.946 25 K CB 1.341 33.921 32.500 0.133 0.000 1.000 25 K HN 0.738 nan 8.250 nan 0.000 0.468 26 A N 2.080 124.977 122.820 0.128 0.000 2.136 26 A HA -0.191 4.129 4.320 -0.000 0.000 0.274 26 A C 0.088 177.624 177.584 -0.080 0.000 1.388 26 A CA 0.027 52.103 52.037 0.065 0.000 0.741 26 A CB -1.808 17.259 19.000 0.111 0.000 1.173 26 A HN 0.603 nan 8.150 nan 0.000 0.329 27 L N 1.178 122.129 121.223 -0.453 0.000 2.578 27 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 27 L C 1.476 177.724 176.870 -1.037 0.000 1.227 27 L CA 2.035 56.112 54.840 -1.272 0.000 0.900 27 L CB 0.148 41.662 42.059 -0.908 0.000 1.144 27 L HN 2.094 nan 8.230 nan 0.000 0.496 28 G N 3.457 111.420 108.800 -1.395 0.000 2.379 28 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.297 28 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.297 28 G C 1.105 175.731 174.900 -0.456 0.000 1.004 28 G CA 0.865 45.520 45.100 -0.741 0.000 0.921 28 G HN 2.157 nan 8.290 nan 0.000 0.511 29 G N -1.724 106.992 108.800 -0.140 0.000 2.189 29 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 29 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 29 G C 0.250 175.196 174.900 0.076 0.000 0.975 29 G CA 0.875 45.984 45.100 0.015 0.000 0.644 29 G HN 1.308 nan 8.290 nan 0.000 0.537 30 H N 1.566 120.609 119.070 -0.045 0.000 3.109 30 H HA 0.325 4.880 4.556 -0.000 0.000 0.266 30 H C 0.305 175.629 175.328 -0.006 0.000 1.334 30 H CA -0.987 55.045 56.048 -0.028 0.000 1.456 30 H CB 0.500 30.232 29.762 -0.049 0.000 1.587 30 H HN 0.188 nan 8.280 nan 0.000 0.500 31 E N 1.626 121.906 120.200 0.134 0.000 2.534 31 E HA -0.082 4.268 4.350 -0.000 0.000 0.264 31 E C 1.360 178.015 176.600 0.092 0.000 0.981 31 E CA 1.140 57.596 56.400 0.093 0.000 0.948 31 E CB 0.820 30.565 29.700 0.076 0.000 0.934 31 E HN 1.058 nan 8.360 nan 0.000 0.459 32 G N 2.944 111.790 108.800 0.077 0.000 2.217 32 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 32 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 32 G C 0.385 175.333 174.900 0.081 0.000 0.990 32 G CA 0.362 45.515 45.100 0.089 0.000 0.627 32 G HN 0.483 nan 8.290 nan 0.000 0.522 33 T N 2.423 116.999 114.554 0.037 0.000 2.874 33 T HA 0.553 4.903 4.350 -0.000 0.000 0.321 33 T C -1.141 173.473 174.700 -0.143 0.000 1.075 33 T CA -0.426 61.615 62.100 -0.099 0.000 0.966 33 T CB 1.461 70.327 68.868 -0.004 0.000 1.001 33 T HN 0.228 nan 8.240 nan 0.000 0.476 34 D N 3.118 123.420 120.400 -0.164 0.000 2.185 34 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 34 D C 0.213 176.571 176.300 0.098 0.000 1.027 34 D CA -0.468 53.547 54.000 0.024 0.000 0.861 34 D CB 1.811 42.672 40.800 0.102 0.000 1.202 34 D HN 0.565 nan 8.370 nan 0.000 0.453 35 I N -2.361 118.298 120.570 0.147 0.000 2.934 35 I HA 0.676 4.846 4.170 -0.000 0.000 0.306 35 I C -1.451 174.546 176.117 -0.201 0.000 1.110 35 I CA -1.119 60.203 61.300 0.037 0.000 1.019 35 I CB 2.507 40.467 38.000 -0.066 0.000 1.227 35 I HN 0.065 nan 8.210 nan 0.000 0.434 36 F N 5.489 125.055 119.950 -0.639 0.000 2.496 36 F HA 0.656 5.183 4.527 -0.000 0.000 0.341 36 F C -2.617 172.931 175.800 -0.419 0.000 1.134 36 F CA -2.556 55.007 58.000 -0.728 0.000 0.968 36 F CB 1.917 40.136 39.000 -1.301 0.000 1.205 36 F HN 0.305 nan 8.300 nan 0.000 0.436 37 P HA 0.258 nan 4.420 nan 0.000 0.279 37 P C -0.157 177.200 177.300 0.095 0.000 1.239 37 P CA -0.073 62.928 63.100 -0.165 0.000 0.789 37 P CB 2.115 33.476 31.700 -0.564 0.000 0.933 38 L N 1.272 122.537 121.223 0.070 0.000 2.614 38 L HA 0.391 4.731 4.340 -0.000 0.000 0.185 38 L C 0.917 177.948 176.870 0.269 0.000 1.098 38 L CA 0.394 55.336 54.840 0.169 0.000 0.852 38 L CB -0.076 42.030 42.059 0.078 0.000 1.213 38 L HN 0.303 nan 8.230 nan 0.000 0.491 42 P HA -0.043 nan 4.420 nan 0.000 0.225 42 P C 0.816 177.803 177.300 -0.521 0.000 1.148 42 P CA 0.892 63.688 63.100 -0.507 0.000 0.779 42 P CB 0.039 31.267 31.700 -0.787 0.000 0.780 43 Y N -1.507 118.803 120.300 0.017 0.000 2.490 43 Y HA 0.123 4.673 4.550 -0.000 0.000 0.285 43 Y C 1.905 177.827 175.900 0.037 0.000 1.117 43 Y CA 0.473 58.584 58.100 0.020 0.000 1.262 43 Y CB -0.878 37.587 38.460 0.008 0.000 1.043 43 Y HN -0.015 nan 8.280 nan 0.000 0.553 44 N N -0.430 118.357 118.700 0.145 0.000 2.236 44 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 44 N C 0.965 176.530 175.510 0.090 0.000 1.114 44 N CA 0.900 54.025 53.050 0.124 0.000 0.859 44 N CB 0.620 39.196 38.487 0.148 0.000 0.982 44 N HN 0.352 nan 8.380 nan 0.000 0.493 45 G N 1.670 110.499 108.800 0.049 0.000 2.324 45 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.292 45 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.292 45 G C -0.435 174.511 174.900 0.078 0.000 1.079 45 G CA 0.486 45.609 45.100 0.039 0.000 1.026 45 G HN 0.321 nan 8.290 nan 0.000 0.506 51 A N 1.123 124.079 122.820 0.227 0.000 2.435 51 A HA 0.753 5.073 4.320 -0.000 0.000 0.304 51 A C -1.187 176.383 177.584 -0.024 0.000 1.064 51 A CA -0.547 51.524 52.037 0.056 0.000 0.727 51 A CB 2.237 21.179 19.000 -0.096 0.000 1.284 51 A HN 0.387 nan 8.150 nan 0.000 0.415 52 S N 0.985 116.527 115.700 -0.263 0.000 2.659 52 S HA 0.746 5.216 4.470 -0.000 0.000 0.312 52 S C -1.548 172.812 174.600 -0.398 0.000 1.114 52 S CA -0.329 57.718 58.200 -0.255 0.000 1.063 52 S CB -0.054 62.916 63.200 -0.382 0.000 0.996 52 S HN 0.427 nan 8.310 nan 0.000 0.478 53 F N 2.896 122.876 119.950 0.049 0.000 2.458 53 F HA 0.698 5.225 4.527 -0.000 0.000 0.336 53 F C 0.766 176.609 175.800 0.072 0.000 1.114 53 F CA -0.744 57.296 58.000 0.067 0.000 0.987 53 F CB 1.578 40.664 39.000 0.145 0.000 1.130 53 F HN 0.674 nan 8.300 nan 0.000 0.458 54 A N 3.923 126.881 122.820 0.230 0.000 2.346 54 A HA 0.611 4.931 4.320 -0.000 0.000 0.252 54 A C -2.510 175.172 177.584 0.162 0.000 1.089 54 A CA -1.454 50.673 52.037 0.150 0.000 0.797 54 A CB -0.260 18.804 19.000 0.106 0.000 1.047 54 A HN 0.460 nan 8.150 nan 0.000 0.494 55 P HA 0.342 nan 4.420 nan 0.000 0.271 55 P C 0.645 177.994 177.300 0.081 0.000 1.218 55 P CA 1.528 64.684 63.100 0.093 0.000 0.780 55 P CB 0.641 32.382 31.700 0.068 0.000 0.901 56 G N 1.032 109.874 108.800 0.069 0.000 2.198 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 56 G C -0.351 174.578 174.900 0.048 0.000 1.042 56 G CA -0.340 44.792 45.100 0.053 0.000 0.791 56 G HN 0.398 nan 8.290 nan 0.000 0.502 57 L N -0.252 121.004 121.223 0.055 0.000 2.344 57 L HA 0.783 5.123 4.340 -0.000 0.000 0.272 57 L C 0.227 177.099 176.870 0.003 0.000 1.035 57 L CA -0.728 54.145 54.840 0.056 0.000 0.807 57 L CB 2.189 44.328 42.059 0.134 0.000 1.237 57 L HN 0.107 nan 8.230 nan 0.000 0.442 58 T N 2.891 117.440 114.554 -0.008 0.000 3.066 58 T HA 0.446 4.796 4.350 -0.000 0.000 0.318 58 T C -0.103 174.570 174.700 -0.045 0.000 0.979 58 T CA -0.492 61.581 62.100 -0.045 0.000 1.025 58 T CB 0.829 69.667 68.868 -0.050 0.000 1.002 58 T HN 0.264 nan 8.240 nan 0.000 0.453 59 L N 3.485 124.692 121.223 -0.027 0.000 2.479 59 L HA 0.472 4.812 4.340 -0.000 0.000 0.248 59 L C -1.897 174.868 176.870 -0.176 0.000 1.205 59 L CA -2.254 52.528 54.840 -0.096 0.000 0.817 59 L CB 0.186 42.209 42.059 -0.061 0.000 1.162 59 L HN 0.310 nan 8.230 nan 0.000 0.486 60 P HA 0.191 nan 4.420 nan 0.000 0.276 60 P C -0.871 176.182 177.300 -0.411 0.000 1.252 60 P CA -0.534 62.414 63.100 -0.253 0.000 0.802 60 P CB 0.472 32.088 31.700 -0.141 0.000 1.035 61 L N 2.835 123.964 121.223 -0.157 0.000 2.477 61 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 61 L C 0.550 177.457 176.870 0.062 0.000 1.157 61 L CA 0.453 55.260 54.840 -0.055 0.000 0.889 61 L CB -0.401 41.691 42.059 0.055 0.000 1.158 61 L HN 0.350 nan 8.230 nan 0.000 0.473 62 H N 3.998 123.151 119.070 0.138 0.000 2.646 62 H HA 0.209 4.765 4.556 -0.000 0.000 0.328 62 H C -0.692 174.755 175.328 0.197 0.000 0.998 62 H CA -0.948 55.200 56.048 0.167 0.000 1.225 62 H CB 1.343 31.149 29.762 0.075 0.000 1.457 62 H HN 0.369 nan 8.280 nan 0.000 0.505 63 F N 6.316 126.455 119.950 0.315 0.000 2.467 63 F HA 0.156 4.683 4.527 -0.000 0.000 0.362 63 F C 0.352 176.257 175.800 0.175 0.000 1.090 63 F CA -0.360 57.746 58.000 0.177 0.000 1.202 63 F CB 0.393 39.519 39.000 0.211 0.000 1.113 63 F HN 0.506 nan 8.300 nan 0.000 0.541 64 H N 2.996 121.702 119.070 -0.608 0.000 2.469 64 H HA 0.288 4.844 4.556 -0.000 0.000 0.342 64 H C 0.169 175.165 175.328 -0.553 0.000 1.115 64 H CA -0.284 55.538 56.048 -0.378 0.000 1.204 64 H CB 1.204 30.828 29.762 -0.231 0.000 1.492 64 H HN 0.690 nan 8.280 nan 0.000 0.499 65 T N 0.538 114.955 114.554 -0.228 0.000 2.939 65 T HA 0.204 4.554 4.350 -0.000 0.000 0.254 65 T C 1.185 175.807 174.700 -0.130 0.000 1.041 65 T CA 0.480 62.497 62.100 -0.138 0.000 1.142 65 T CB -0.239 68.682 68.868 0.089 0.000 0.874 65 T HN 0.666 nan 8.240 nan 0.000 0.452 66 G N 1.499 110.282 108.800 -0.030 0.000 2.642 66 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 66 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 66 G C -0.188 174.746 174.900 0.057 0.000 1.345 66 G CA -0.309 44.805 45.100 0.023 0.000 1.043 66 G HN 0.509 nan 8.290 nan 0.000 0.528 67 T N -2.526 112.063 114.554 0.058 0.000 2.899 67 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 67 T C -0.300 174.409 174.700 0.015 0.000 1.033 67 T CA -0.446 61.647 62.100 -0.011 0.000 1.084 67 T CB 1.444 70.332 68.868 0.033 0.000 0.979 67 T HN 0.428 nan 8.240 nan 0.000 0.532 68 V N 3.157 122.985 119.914 -0.144 0.000 2.588 68 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 68 V C -0.322 175.677 176.094 -0.159 0.000 1.042 68 V CA -0.885 61.376 62.300 -0.064 0.000 0.877 68 V CB 1.658 33.406 31.823 -0.125 0.000 0.996 68 V HN 0.967 nan 8.190 nan 0.000 0.425 72 T N 7.530 121.959 114.554 -0.208 0.000 2.733 72 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 72 T C 1.270 175.780 174.700 -0.316 0.000 0.956 72 T CA -0.221 61.849 62.100 -0.050 0.000 0.987 72 T CB 0.575 69.480 68.868 0.062 0.000 0.920 72 T HN 0.630 nan 8.240 nan 0.000 0.470 73 I N 1.900 122.468 120.570 -0.003 0.000 2.339 73 I HA 0.039 4.209 4.170 -0.000 0.000 0.245 73 I C 1.318 177.472 176.117 0.062 0.000 1.096 73 I CA 0.316 61.664 61.300 0.080 0.000 1.408 73 I CB 0.141 38.270 38.000 0.215 0.000 1.092 73 I HN 0.597 nan 8.210 nan 0.000 0.423 74 S N -0.758 114.996 115.700 0.090 0.000 2.625 74 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 74 S C -0.160 174.505 174.600 0.110 0.000 1.161 74 S CA -0.208 58.039 58.200 0.078 0.000 0.820 74 S CB 1.690 64.934 63.200 0.074 0.000 1.137 74 S HN 0.628 nan 8.310 nan 0.000 0.470 75 G N -0.319 108.531 108.800 0.083 0.000 2.499 75 G HA2 0.060 4.020 3.960 -0.000 0.000 0.232 75 G HA3 0.060 4.020 3.960 -0.000 0.000 0.232 75 G C -0.176 174.775 174.900 0.086 0.000 1.251 75 G CA -0.047 45.112 45.100 0.099 0.000 0.917 75 G HN 2.239 nan 8.290 nan 0.000 0.580 76 C N 1.178 120.551 119.300 0.121 0.000 3.046 76 C HA 0.776 5.236 4.460 -0.000 0.000 0.388 76 C C -1.220 173.839 174.990 0.115 0.000 1.041 76 C CA 0.369 59.422 59.018 0.058 0.000 1.241 76 C CB 0.263 28.005 27.740 0.003 0.000 1.638 76 C HN 1.829 nan 8.230 nan 0.000 0.539 77 W N 5.486 126.677 121.300 -0.181 0.000 3.042 77 W HA 0.740 5.400 4.660 -0.000 0.000 0.342 77 W C -2.175 174.147 176.519 -0.327 0.000 1.240 77 W CA -1.029 56.067 57.345 -0.414 0.000 1.166 77 W CB 0.987 29.941 29.460 -0.843 0.000 1.469 77 W HN 0.969 nan 8.180 nan 0.000 0.579 78 Y N -0.817 119.247 120.300 -0.392 0.000 2.624 78 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 78 Y C -2.156 173.624 175.900 -0.200 0.000 1.155 78 Y CA -2.230 55.597 58.100 -0.455 0.000 1.046 78 Y CB 0.619 38.900 38.460 -0.298 0.000 1.316 78 Y HN 0.328 nan 8.280 nan 0.000 0.457 79 Y N 1.506 121.817 120.300 0.018 0.000 2.304 79 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 79 Y C 1.689 177.661 175.900 0.120 0.000 1.123 79 Y CA -0.177 57.955 58.100 0.052 0.000 1.218 79 Y CB 1.708 40.253 38.460 0.141 0.000 1.207 79 Y HN 0.917 nan 8.280 nan 0.000 0.495 80 T N 0.961 115.631 114.554 0.195 0.000 2.778 80 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 80 T C 1.341 176.122 174.700 0.136 0.000 1.050 80 T CA 1.901 64.103 62.100 0.170 0.000 1.137 80 T CB -0.014 68.899 68.868 0.075 0.000 0.860 80 T HN 0.694 nan 8.240 nan 0.000 0.468 81 E N 0.135 120.387 120.200 0.086 0.000 2.489 81 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 81 E C -0.467 175.829 176.600 -0.507 0.000 1.057 81 E CA 0.327 56.619 56.400 -0.181 0.000 0.866 81 E CB -0.092 29.477 29.700 -0.217 0.000 0.916 81 E HN 0.619 nan 8.360 nan 0.000 0.500 82 Y N 0.701 121.073 120.300 0.119 0.000 2.512 82 Y HA 0.261 4.811 4.550 0.000 0.000 0.326 82 Y C -1.854 174.070 175.900 0.041 0.000 1.008 82 Y CA -1.918 56.217 58.100 0.058 0.000 1.139 82 Y CB 1.492 39.973 38.460 0.035 0.000 1.137 82 Y HN -0.067 nan 8.280 nan 0.000 0.630 83 P HA -0.062 nan 4.420 nan 0.000 0.223 83 P C 1.453 178.673 177.300 -0.135 0.000 1.151 83 P CA 1.209 64.281 63.100 -0.047 0.000 0.787 83 P CB 0.365 31.995 31.700 -0.117 0.000 0.788 84 G N -0.455 108.313 108.800 -0.054 0.000 3.026 84 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 84 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 84 G C 0.704 175.561 174.900 -0.072 0.000 1.169 84 G CA 0.008 45.066 45.100 -0.071 0.000 0.788 84 G HN 0.341 nan 8.290 nan 0.000 0.533 85 Q N 0.602 120.358 119.800 -0.073 0.000 3.075 85 Q HA 0.186 4.526 4.340 -0.000 0.000 0.318 85 Q C -0.462 175.397 176.000 -0.236 0.000 0.907 85 Q CA -0.332 55.393 55.803 -0.129 0.000 0.882 85 Q CB 1.034 29.707 28.738 -0.108 0.000 1.386 85 Q HN 0.250 nan 8.270 nan 0.000 0.408 86 K N 1.203 121.455 120.400 -0.246 0.000 2.355 86 K HA 0.121 4.441 4.320 -0.000 0.000 0.270 86 K C 0.067 176.404 176.600 -0.437 0.000 1.003 86 K CA 0.091 56.182 56.287 -0.327 0.000 0.957 86 K CB 0.628 32.977 32.500 -0.252 0.000 0.939 86 K HN 0.150 nan 8.250 nan 0.000 0.482 87 Q N 1.999 121.378 119.800 -0.701 0.000 2.307 87 Q HA 0.254 4.594 4.340 -0.000 0.000 0.262 87 Q C -0.102 175.628 176.000 -0.451 0.000 0.961 87 Q CA -0.293 55.071 55.803 -0.732 0.000 0.882 87 Q CB 1.941 29.836 28.738 -1.405 0.000 1.264 87 Q HN 0.842 nan 8.270 nan 0.000 0.446 88 T N -2.515 111.886 114.554 -0.255 0.000 2.716 88 T HA 0.752 5.102 4.350 -0.000 0.000 0.286 88 T C -0.251 174.381 174.700 -0.113 0.000 1.052 88 T CA -0.796 61.224 62.100 -0.133 0.000 1.024 88 T CB 0.925 69.730 68.868 -0.106 0.000 1.349 88 T HN 0.539 nan 8.240 nan 0.000 0.525 89 A N -0.304 122.477 122.820 -0.066 0.000 2.580 89 A HA 0.453 4.773 4.320 -0.000 0.000 0.244 89 A C 1.686 179.211 177.584 -0.099 0.000 1.045 89 A CA 0.745 52.740 52.037 -0.069 0.000 0.761 89 A CB -1.646 17.349 19.000 -0.009 0.000 0.962 89 A HN 2.484 nan 8.150 nan 0.000 0.512 90 G N 1.000 109.673 108.800 -0.212 0.000 2.176 90 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 90 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 90 G C 0.367 175.202 174.900 -0.108 0.000 0.979 90 G CA 0.173 45.214 45.100 -0.099 0.000 0.641 90 G HN 1.171 nan 8.290 nan 0.000 0.530 91 C N 0.581 119.746 119.300 -0.225 0.000 2.527 91 C HA 0.622 5.082 4.460 -0.000 0.000 0.396 91 C C 0.348 175.349 174.990 0.018 0.000 1.289 91 C CA -0.599 58.368 59.018 -0.085 0.000 2.047 91 C CB -0.254 27.395 27.740 -0.152 0.000 2.568 91 C HN 0.418 nan 8.230 nan 0.000 0.573 92 Y N 3.643 123.994 120.300 0.085 0.000 2.377 92 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 92 Y C -0.830 175.156 175.900 0.143 0.000 1.011 92 Y CA -1.092 57.137 58.100 0.215 0.000 1.093 92 Y CB 0.831 39.464 38.460 0.289 0.000 1.201 92 Y HN 0.612 nan 8.280 nan 0.000 0.455 93 L N 7.443 128.272 121.223 -0.658 0.000 2.386 93 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 93 L C -2.283 174.172 176.870 -0.693 0.000 0.993 93 L CA -0.928 53.597 54.840 -0.524 0.000 0.819 93 L CB 1.553 43.500 42.059 -0.186 0.000 1.294 93 L HN 0.671 nan 8.230 nan 0.000 0.414 94 Y N 3.653 123.647 120.300 -0.509 0.000 2.328 94 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 94 Y C -0.723 175.081 175.900 -0.161 0.000 0.966 94 Y CA -0.360 57.556 58.100 -0.307 0.000 1.136 94 Y CB 1.265 39.678 38.460 -0.079 0.000 1.170 94 Y HN 0.704 nan 8.280 nan 0.000 0.470 95 E N 9.233 128.992 120.200 -0.735 0.000 2.114 95 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 95 E C -2.545 173.645 176.600 -0.683 0.000 0.896 95 E CA -2.409 53.696 56.400 -0.492 0.000 0.750 95 E CB 1.416 30.997 29.700 -0.198 0.000 1.121 95 E HN 0.451 nan 8.360 nan 0.000 0.413 96 P HA 0.067 nan 4.420 nan 0.000 0.274 96 P C 0.148 177.347 177.300 -0.168 0.000 1.246 96 P CA -0.342 62.570 63.100 -0.314 0.000 0.795 96 P CB 0.716 32.394 31.700 -0.037 0.000 1.006 97 G N -1.065 107.640 108.800 -0.158 0.000 2.544 97 G HA2 0.359 4.319 3.960 -0.000 0.000 0.242 97 G HA3 0.359 4.319 3.960 -0.000 0.000 0.242 97 G C 0.878 175.546 174.900 -0.387 0.000 1.247 97 G CA 0.179 45.100 45.100 -0.298 0.000 0.840 97 G HN 0.850 nan 8.290 nan 0.000 0.578 98 G N -1.150 107.233 108.800 -0.694 0.000 2.195 98 G HA2 0.195 4.155 3.960 -0.000 0.000 0.224 98 G HA3 0.195 4.155 3.960 -0.000 0.000 0.224 98 G C 0.745 175.273 174.900 -0.621 0.000 0.990 98 G CA 0.737 45.526 45.100 -0.519 0.000 0.639 98 G HN 1.718 nan 8.290 nan 0.000 0.514 99 S N -0.495 114.725 115.700 -0.799 0.000 2.669 99 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 99 S C -0.013 174.190 174.600 -0.663 0.000 1.225 99 S CA 0.125 58.005 58.200 -0.533 0.000 0.991 99 S CB 1.085 64.124 63.200 -0.268 0.000 0.987 99 S HN 1.284 nan 8.310 nan 0.000 0.552 100 I N 1.196 121.426 120.570 -0.566 0.000 2.447 100 I HA 0.568 4.738 4.170 -0.000 0.000 0.287 100 I C -1.199 174.578 176.117 -0.567 0.000 1.023 100 I CA -0.362 60.734 61.300 -0.339 0.000 1.083 100 I CB 1.036 39.017 38.000 -0.031 0.000 1.245 100 I HN 0.836 nan 8.210 nan 0.000 0.434 101 H N 4.565 123.585 119.070 -0.083 0.000 2.908 101 H HA 0.524 5.080 4.556 -0.000 0.000 0.350 101 H C -1.332 173.927 175.328 -0.115 0.000 1.217 101 H CA -0.847 55.048 56.048 -0.255 0.000 1.168 101 H CB 1.782 30.989 29.762 -0.925 0.000 1.891 101 H HN 0.470 nan 8.280 nan 0.000 0.566 102 Q N 1.701 121.579 119.800 0.131 0.000 2.269 102 Q HA 0.262 4.602 4.340 -0.000 0.000 0.263 102 Q C -1.770 174.378 176.000 0.247 0.000 0.983 102 Q CA -0.668 55.199 55.803 0.108 0.000 0.777 102 Q CB 1.507 30.261 28.738 0.026 0.000 1.273 102 Q HN 0.502 nan 8.270 nan 0.000 0.440 103 F N 4.055 124.017 119.950 0.019 0.000 2.412 103 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 103 F C -0.602 175.037 175.800 -0.268 0.000 1.102 103 F CA 0.234 58.164 58.000 -0.116 0.000 1.196 103 F CB 0.726 39.528 39.000 -0.330 0.000 1.144 103 F HN 0.525 nan 8.300 nan 0.000 0.541 104 N N 2.610 120.800 118.700 -0.851 0.000 2.235 104 N HA 0.305 5.045 4.740 -0.000 0.000 0.293 104 N C -1.558 173.502 175.510 -0.750 0.000 1.083 104 N CA -0.616 51.984 53.050 -0.750 0.000 0.801 104 N CB 2.228 40.024 38.487 -1.152 0.000 1.559 104 N HN 0.565 nan 8.380 nan 0.000 0.472 105 T N -1.383 112.986 114.554 -0.309 0.000 2.792 105 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 105 T C -2.898 171.820 174.700 0.031 0.000 0.990 105 T CA -2.086 59.959 62.100 -0.092 0.000 0.960 105 T CB 1.820 70.717 68.868 0.048 0.000 0.939 105 T HN 0.103 nan 8.240 nan 0.000 0.439 106 P HA 0.239 nan 4.420 nan 0.000 0.265 106 P C 0.704 178.050 177.300 0.076 0.000 1.193 106 P CA -0.451 62.730 63.100 0.135 0.000 0.765 106 P CB 0.630 32.391 31.700 0.102 0.000 0.823 107 R N 2.113 122.651 120.500 0.063 0.000 2.139 107 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 107 R C 1.258 177.581 176.300 0.037 0.000 1.145 107 R CA 1.887 58.014 56.100 0.046 0.000 0.976 107 R CB -0.504 29.818 30.300 0.037 0.000 0.866 107 R HN 0.620 nan 8.270 nan 0.000 0.449 108 D N -0.793 119.625 120.400 0.031 0.000 2.328 108 D HA -0.032 4.608 4.640 -0.000 0.000 0.226 108 D C -0.370 175.944 176.300 0.024 0.000 1.066 108 D CA -0.160 53.853 54.000 0.021 0.000 0.861 108 D CB -0.409 40.396 40.800 0.009 0.000 0.912 108 D HN -0.097 nan 8.370 nan 0.000 0.521 109 N N 1.314 120.036 118.700 0.037 0.000 2.412 109 N HA -0.016 4.724 4.740 -0.000 0.000 0.254 109 N C 0.801 176.333 175.510 0.038 0.000 1.232 109 N CA 0.195 53.270 53.050 0.042 0.000 0.880 109 N CB 0.779 39.304 38.487 0.064 0.000 1.076 109 N HN 0.255 nan 8.380 nan 0.000 0.458 110 E N 0.082 120.301 120.200 0.032 0.000 2.230 110 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 110 E C 0.922 177.541 176.600 0.032 0.000 0.987 110 E CA 0.382 56.799 56.400 0.027 0.000 0.841 110 E CB 0.331 30.043 29.700 0.020 0.000 0.783 110 E HN 0.676 nan 8.360 nan 0.000 0.481 111 G N -0.509 108.315 108.800 0.040 0.000 3.135 111 G HA2 0.229 4.189 3.960 -0.000 0.000 0.278 111 G HA3 0.229 4.189 3.960 -0.000 0.000 0.278 111 G C -1.011 173.926 174.900 0.061 0.000 1.302 111 G CA -0.662 44.463 45.100 0.041 0.000 0.880 111 G HN -0.184 nan 8.290 nan 0.000 0.574 112 Q N 0.101 119.932 119.800 0.052 0.000 2.354 112 Q HA 0.385 4.725 4.340 -0.000 0.000 0.244 112 Q C -0.514 175.556 176.000 0.117 0.000 0.969 112 Q CA 0.365 56.211 55.803 0.072 0.000 0.885 112 Q CB 1.189 29.932 28.738 0.009 0.000 1.241 112 Q HN 0.352 nan 8.270 nan 0.000 0.461 113 T N 3.006 117.681 114.554 0.201 0.000 2.756 113 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 113 T C -0.401 174.485 174.700 0.309 0.000 0.985 113 T CA -0.695 61.571 62.100 0.276 0.000 0.955 113 T CB 0.719 69.804 68.868 0.361 0.000 0.930 113 T HN 0.204 nan 8.240 nan 0.000 0.451 114 E N 2.778 123.119 120.200 0.235 0.000 2.175 114 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 114 E C -0.166 176.603 176.600 0.282 0.000 0.969 114 E CA -0.614 55.915 56.400 0.216 0.000 0.796 114 E CB 2.032 31.817 29.700 0.142 0.000 1.104 114 E HN 0.517 nan 8.360 nan 0.000 0.395 115 V N 0.161 120.271 119.914 0.326 0.000 3.114 115 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 115 V C -0.572 175.740 176.094 0.364 0.000 1.168 115 V CA -1.069 61.453 62.300 0.370 0.000 1.015 115 V CB 2.384 34.456 31.823 0.415 0.000 1.050 115 V HN 0.652 nan 8.190 nan 0.000 0.433 116 I N 3.796 124.596 120.570 0.384 0.000 2.466 116 I HA 0.835 5.005 4.170 -0.000 0.000 0.289 116 I C -1.080 175.249 176.117 0.353 0.000 1.026 116 I CA -0.715 60.741 61.300 0.259 0.000 1.078 116 I CB 1.615 39.736 38.000 0.201 0.000 1.249 116 I HN 0.936 nan 8.210 nan 0.000 0.429 120 S N 2.204 118.004 115.700 0.166 0.000 2.651 120 S HA 0.949 5.419 4.470 -0.000 0.000 0.291 120 S C 0.418 175.078 174.600 0.101 0.000 1.141 120 S CA 0.294 58.574 58.200 0.134 0.000 1.027 120 S CB 1.575 64.858 63.200 0.138 0.000 1.043 120 S HN 1.471 nan 8.310 nan 0.000 0.530 121 G N 0.408 109.257 108.800 0.081 0.000 2.498 121 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 121 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 121 G C 0.057 174.987 174.900 0.050 0.000 1.170 121 G CA 0.001 45.138 45.100 0.063 0.000 0.944 121 G HN 1.877 nan 8.290 nan 0.000 0.567 122 C N -1.471 117.859 119.300 0.050 0.000 3.332 122 C HA 0.866 5.325 4.460 -0.000 0.000 0.329 122 C C -0.862 174.155 174.990 0.045 0.000 1.434 122 C CA -0.830 58.207 59.018 0.032 0.000 1.314 122 C CB 1.288 29.043 27.740 0.026 0.000 1.664 122 C HN 1.116 nan 8.230 nan 0.000 0.457 123 N N 0.205 118.907 118.700 0.003 0.000 2.354 123 N HA 0.633 5.373 4.740 -0.000 0.000 0.287 123 N C -1.079 174.448 175.510 0.028 0.000 1.016 123 N CA -0.378 52.679 53.050 0.011 0.000 0.871 123 N CB 2.024 40.396 38.487 -0.192 0.000 1.299 123 N HN 0.699 nan 8.380 nan 0.000 0.482 124 V N 2.883 122.896 119.914 0.166 0.000 2.364 124 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 124 V C -0.199 175.870 176.094 -0.041 0.000 1.036 124 V CA -0.803 61.517 62.300 0.033 0.000 0.880 124 V CB 0.402 32.308 31.823 0.138 0.000 0.991 124 V HN 0.532 nan 8.190 nan 0.000 0.460 125 N N 4.990 123.559 118.700 -0.218 0.000 2.444 125 N HA 0.580 5.320 4.740 -0.000 0.000 0.271 125 N C -0.747 174.531 175.510 -0.387 0.000 1.069 125 N CA 0.014 53.024 53.050 -0.067 0.000 0.965 125 N CB 1.379 39.885 38.487 0.031 0.000 1.092 125 N HN 0.431 nan 8.380 nan 0.000 0.476 136 S N 1.532 117.185 115.700 -0.077 0.000 2.733 136 S HA 0.714 5.184 4.470 -0.000 0.000 0.307 136 S C -1.230 173.331 174.600 -0.064 0.000 1.127 136 S CA -0.855 57.293 58.200 -0.087 0.000 1.097 136 S CB 1.000 64.114 63.200 -0.143 0.000 1.003 136 S HN 0.606 nan 8.310 nan 0.000 0.477 137 D N 1.274 121.646 120.400 -0.047 0.000 2.467 137 D HA 0.682 5.322 4.640 -0.000 0.000 0.245 137 D C 1.137 177.412 176.300 -0.042 0.000 1.038 137 D CA -0.932 53.048 54.000 -0.033 0.000 1.038 137 D CB 0.363 41.147 40.800 -0.027 0.000 1.278 137 D HN 0.291 nan 8.370 nan 0.000 0.564 138 A N 0.143 122.939 122.820 -0.041 0.000 1.958 138 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 138 A C 2.022 179.552 177.584 -0.090 0.000 1.178 138 A CA 2.462 54.464 52.037 -0.059 0.000 0.642 138 A CB -1.647 17.316 19.000 -0.062 0.000 0.816 138 A HN 0.679 nan 8.150 nan 0.000 0.453 139 G N -0.711 108.023 108.800 -0.110 0.000 2.433 139 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 139 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 139 G C 1.525 176.390 174.900 -0.058 0.000 1.186 139 G CA 1.255 46.287 45.100 -0.113 0.000 0.779 139 G HN 0.348 nan 8.290 nan 0.000 0.543 140 V N 1.625 121.514 119.914 -0.042 0.000 2.343 140 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 140 V C 2.808 178.906 176.094 0.008 0.000 1.051 140 V CA 1.213 63.503 62.300 -0.017 0.000 1.036 140 V CB -0.349 31.456 31.823 -0.029 0.000 0.654 140 V HN 0.276 nan 8.190 nan 0.000 0.451 141 I N 0.127 120.686 120.570 -0.018 0.000 2.315 141 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 141 I C 2.370 178.505 176.117 0.029 0.000 1.117 141 I CA 1.590 62.889 61.300 -0.002 0.000 1.404 141 I CB -1.265 36.707 38.000 -0.046 0.000 1.071 141 I HN 0.381 nan 8.210 nan 0.000 0.419 142 K N 1.095 121.478 120.400 -0.028 0.000 2.057 142 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 142 K C 1.830 178.428 176.600 -0.004 0.000 1.050 142 K CA 1.343 57.600 56.287 -0.049 0.000 0.935 142 K CB 0.072 32.539 32.500 -0.055 0.000 0.715 142 K HN 0.233 nan 8.250 nan 0.000 0.439 143 N N 0.191 118.900 118.700 0.014 0.000 2.166 143 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 143 N C 1.238 176.759 175.510 0.020 0.000 1.019 143 N CA 1.266 54.323 53.050 0.011 0.000 0.856 143 N CB -0.474 38.023 38.487 0.016 0.000 0.993 143 N HN 0.383 nan 8.380 nan 0.000 0.426 144 W N 1.526 122.769 121.300 -0.094 0.000 2.379 144 W HA -0.088 4.572 4.660 -0.000 0.000 0.307 144 W C 1.993 178.441 176.519 -0.117 0.000 1.200 144 W CA 0.964 58.247 57.345 -0.102 0.000 1.297 144 W CB -0.401 28.990 29.460 -0.114 0.000 1.140 144 W HN -0.223 nan 8.180 nan 0.000 0.507 145 V N 1.331 121.306 119.914 0.102 0.000 2.282 145 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 145 V C 2.069 178.008 176.094 -0.258 0.000 1.057 145 V CA 2.481 64.717 62.300 -0.106 0.000 1.032 145 V CB -0.993 30.724 31.823 -0.176 0.000 0.645 145 V HN 0.139 nan 8.190 nan 0.000 0.447 146 D N -0.598 119.714 120.400 -0.147 0.000 2.144 146 D HA -0.182 4.457 4.640 -0.000 0.000 0.199 146 D C 2.294 178.472 176.300 -0.203 0.000 0.984 146 D CA 1.439 55.376 54.000 -0.105 0.000 0.834 146 D CB -0.242 40.538 40.800 -0.032 0.000 0.955 146 D HN 0.381 nan 8.370 nan 0.000 0.465 147 R N 0.601 120.929 120.500 -0.287 0.000 2.090 147 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 147 R C 2.095 178.118 176.300 -0.462 0.000 1.110 147 R CA 1.189 57.092 56.100 -0.328 0.000 0.973 147 R CB -0.053 30.064 30.300 -0.305 0.000 0.869 147 R HN 0.071 nan 8.270 nan 0.000 0.440 148 A N 0.945 123.313 122.820 -0.752 0.000 1.898 148 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 148 A C 2.104 179.433 177.584 -0.426 0.000 1.181 148 A CA 1.258 52.821 52.037 -0.790 0.000 0.620 148 A CB -0.487 17.685 19.000 -1.381 0.000 0.819 148 A HN 0.349 nan 8.150 nan 0.000 0.442 149 I N -0.749 119.611 120.570 -0.351 0.000 2.151 149 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 149 I C 2.855 178.863 176.117 -0.182 0.000 1.080 149 I CA 1.693 62.855 61.300 -0.231 0.000 1.339 149 I CB -0.314 37.581 38.000 -0.175 0.000 1.039 149 I HN 0.320 nan 8.210 nan 0.000 0.409 150 R N 0.522 120.914 120.500 -0.179 0.000 2.061 150 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 150 R C 2.239 178.460 176.300 -0.132 0.000 1.140 150 R CA 1.595 57.614 56.100 -0.136 0.000 0.940 150 R CB -0.373 29.853 30.300 -0.124 0.000 0.839 150 R HN 0.391 nan 8.270 nan 0.000 0.429 151 E N 0.585 120.687 120.200 -0.165 0.000 2.153 151 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 151 E C 1.521 178.054 176.600 -0.110 0.000 0.988 151 E CA 1.083 57.400 56.400 -0.138 0.000 0.811 151 E CB 0.103 29.702 29.700 -0.168 0.000 0.746 151 E HN 0.406 nan 8.360 nan 0.000 0.466 152 Q N 0.347 120.070 119.800 -0.127 0.000 2.220 152 Q HA 0.003 4.343 4.340 -0.000 0.000 0.205 152 Q C -0.382 175.579 176.000 -0.065 0.000 0.865 152 Q CA -0.104 55.650 55.803 -0.083 0.000 0.960 152 Q CB 0.564 29.252 28.738 -0.083 0.000 1.097 152 Q HN 0.079 nan 8.270 nan 0.000 0.493 153 D N 1.693 122.048 120.400 -0.076 0.000 2.701 153 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 153 D C -0.878 175.392 176.300 -0.050 0.000 1.155 153 D CA 0.458 54.424 54.000 -0.057 0.000 0.649 153 D CB -0.983 39.797 40.800 -0.033 0.000 1.050 153 D HN 0.245 nan 8.370 nan 0.000 0.425 154 N N -0.387 118.263 118.700 -0.083 0.000 2.434 154 N HA 0.442 5.182 4.740 -0.000 0.000 0.272 154 N C 0.993 176.418 175.510 -0.141 0.000 1.040 154 N CA 0.500 53.497 53.050 -0.089 0.000 0.956 154 N CB 1.188 39.599 38.487 -0.128 0.000 1.108 154 N HN 0.198 nan 8.380 nan 0.000 0.481 155 G N 4.067 112.786 108.800 -0.135 0.000 3.383 155 G HA2 0.100 4.060 3.960 -0.000 0.000 0.251 155 G HA3 0.100 4.060 3.960 -0.000 0.000 0.251 155 G C 0.905 175.440 174.900 -0.607 0.000 1.203 155 G CA -0.290 44.681 45.100 -0.215 0.000 0.852 155 G HN 0.616 nan 8.290 nan 0.000 0.531 156 L N -0.531 120.251 121.223 -0.735 0.000 2.466 156 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 156 L C -0.303 176.387 176.870 -0.300 0.000 1.189 156 L CA -0.834 53.547 54.840 -0.765 0.000 0.813 156 L CB 0.934 42.619 42.059 -0.624 0.000 1.118 156 L HN 0.239 nan 8.230 nan 0.000 0.471 157 R N 1.820 122.259 120.500 -0.101 0.000 2.771 157 R HA 0.653 4.993 4.340 -0.000 0.000 0.274 157 R C -1.625 174.747 176.300 0.121 0.000 0.987 157 R CA -0.867 55.210 56.100 -0.038 0.000 0.908 157 R CB 1.348 31.604 30.300 -0.074 0.000 1.213 157 R HN 0.770 nan 8.270 nan 0.000 0.468 158 Y N -0.401 119.889 120.300 -0.017 0.000 2.669 158 Y HA 0.673 5.223 4.550 -0.000 0.000 0.335 158 Y C -0.970 174.925 175.900 -0.008 0.000 1.116 158 Y CA -1.805 56.307 58.100 0.020 0.000 1.081 158 Y CB 1.112 39.566 38.460 -0.009 0.000 1.297 158 Y HN 0.306 nan 8.280 nan 0.000 0.484 159 I N 2.207 122.841 120.570 0.107 0.000 2.385 159 I HA 0.712 4.882 4.170 -0.000 0.000 0.294 159 I C -0.122 175.908 176.117 -0.144 0.000 0.988 159 I CA -0.984 60.309 61.300 -0.012 0.000 1.265 159 I CB 0.737 38.848 38.000 0.185 0.000 1.388 159 I HN 0.877 nan 8.210 nan 0.000 0.480 160 A N 4.673 127.349 122.820 -0.240 0.000 2.475 160 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 160 A C -0.688 176.766 177.584 -0.217 0.000 1.059 160 A CA -0.664 51.213 52.037 -0.267 0.000 0.710 160 A CB 1.678 20.583 19.000 -0.157 0.000 1.288 160 A HN 0.785 nan 8.150 nan 0.000 0.408 161 A N 1.152 123.842 122.820 -0.217 0.000 2.274 161 A HA 0.723 5.043 4.320 -0.000 0.000 0.309 161 A C 0.555 178.209 177.584 0.116 0.000 1.226 161 A CA 0.213 52.236 52.037 -0.023 0.000 0.853 161 A CB 0.197 19.221 19.000 0.039 0.000 1.146 161 A HN 2.190 nan 8.150 nan 0.000 0.518 162 A N 1.969 124.831 122.820 0.070 0.000 2.313 162 A HA 0.529 4.849 4.320 -0.000 0.000 0.261 162 A C 0.530 178.042 177.584 -0.120 0.000 1.090 162 A CA -0.216 51.845 52.037 0.040 0.000 0.807 162 A CB 0.292 19.277 19.000 -0.024 0.000 1.055 162 A HN 1.750 nan 8.150 nan 0.000 0.492 163 V N 2.252 121.876 119.914 -0.485 0.000 2.655 163 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 163 V C -1.922 173.937 176.094 -0.392 0.000 1.044 163 V CA -1.314 60.428 62.300 -0.930 0.000 1.095 163 V CB 0.349 31.573 31.823 -0.998 0.000 0.952 163 V HN 0.836 nan 8.190 nan 0.000 0.485 164 P HA 0.265 nan 4.420 nan 0.000 0.268 164 P C -0.546 176.638 177.300 -0.193 0.000 1.208 164 P CA 0.217 63.212 63.100 -0.175 0.000 0.777 164 P CB 0.426 32.046 31.700 -0.133 0.000 0.875 165 T N -1.570 112.896 114.554 -0.145 0.000 2.778 165 T HA 0.452 4.802 4.350 -0.000 0.000 0.293 165 T C -0.705 173.926 174.700 -0.115 0.000 1.144 165 T CA -0.793 61.220 62.100 -0.146 0.000 1.010 165 T CB 0.184 69.013 68.868 -0.064 0.000 1.325 165 T HN 0.069 nan 8.240 nan 0.000 0.515 166 Y N 1.173 121.454 120.300 -0.032 0.000 2.597 166 Y HA 0.445 4.995 4.550 -0.000 0.000 0.336 166 Y C 1.306 177.194 175.900 -0.020 0.000 1.216 166 Y CA 0.283 58.370 58.100 -0.022 0.000 1.463 166 Y CB 0.123 38.572 38.460 -0.018 0.000 1.303 166 Y HN 0.967 nan 8.280 nan 0.000 0.576 167 A N 2.837 125.749 122.820 0.153 0.000 2.425 167 A HA 0.591 4.911 4.320 -0.000 0.000 0.249 167 A C 0.376 178.000 177.584 0.067 0.000 1.084 167 A CA -0.148 51.935 52.037 0.077 0.000 0.781 167 A CB -0.211 18.824 19.000 0.058 0.000 1.019 167 A HN 0.915 nan 8.150 nan 0.000 0.490 168 A N 0.000 122.844 122.820 0.040 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.053 52.037 0.026 0.000 0.836 168 A CB 0.000 19.010 19.000 0.016 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486