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 1h2d_1_B DATA FIRST_RESID 69 DATA SEQUENCE VSSAFILEAM VNVISGPKVL MKQIPIWLPL GVADQKTYSF DSTTAAIMLA DATA SEQUENCE SYTITHFGKA TNPLVRVNRL GPGIPDHPLR LLRIGNQAFL QEFVLPPVQL DATA SEQUENCE PQYFTFDLTA LKLITQPLPA ATWT 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 69 V HA 0.000 nan 4.120 nan 0.000 0.244 69 V C 0.000 176.227 176.094 0.222 0.000 1.182 69 V CA 0.000 62.374 62.300 0.124 0.000 1.235 69 V CB 0.000 31.884 31.823 0.103 0.000 1.184 70 S N -0.101 115.704 115.700 0.174 0.000 2.671 70 S HA 0.921 5.391 4.470 0.000 0.000 0.299 70 S C -0.686 174.001 174.600 0.146 0.000 1.116 70 S CA -0.688 57.657 58.200 0.241 0.000 0.912 70 S CB 2.043 65.340 63.200 0.161 0.000 1.130 70 S HN 0.886 nan 8.310 nan 0.000 0.501 71 S N 0.463 116.302 115.700 0.232 0.000 2.564 71 S HA 0.747 5.217 4.470 0.000 0.000 0.274 71 S C -1.134 173.630 174.600 0.273 0.000 1.124 71 S CA -0.595 57.665 58.200 0.099 0.000 0.869 71 S CB 1.722 64.812 63.200 -0.183 0.000 1.105 71 S HN 0.898 nan 8.310 nan 0.000 0.472 72 A N 2.243 125.123 122.820 0.101 0.000 2.253 72 A HA 0.713 5.033 4.320 0.000 0.000 0.316 72 A C -1.098 176.554 177.584 0.114 0.000 1.327 72 A CA -0.280 51.862 52.037 0.174 0.000 0.917 72 A CB -0.388 18.670 19.000 0.098 0.000 1.162 72 A HN 0.534 nan 8.150 nan 0.000 0.535 73 F N 2.611 122.587 119.950 0.044 0.000 2.411 73 F HA 0.501 5.028 4.527 0.000 0.000 0.355 73 F C 0.343 176.131 175.800 -0.020 0.000 1.117 73 F CA -0.507 57.510 58.000 0.028 0.000 1.139 73 F CB 1.036 40.076 39.000 0.066 0.000 1.120 73 F HN 0.359 nan 8.300 nan 0.000 0.493 74 I N 4.451 125.048 120.570 0.046 0.000 2.530 74 I HA 0.398 4.568 4.170 0.000 0.000 0.297 74 I C -1.183 174.888 176.117 -0.078 0.000 1.011 74 I CA -1.111 60.144 61.300 -0.075 0.000 1.107 74 I CB 2.207 40.208 38.000 0.003 0.000 1.285 74 I HN 0.315 nan 8.210 nan 0.000 0.436 75 L N 6.059 127.171 121.223 -0.186 0.000 2.388 75 L HA 0.443 4.783 4.340 0.000 0.000 0.267 75 L C -0.360 176.405 176.870 -0.174 0.000 0.995 75 L CA -0.000 54.747 54.840 -0.155 0.000 0.864 75 L CB 0.983 42.923 42.059 -0.198 0.000 1.216 75 L HN 0.515 nan 8.230 nan 0.000 0.430 76 E N 2.988 123.147 120.200 -0.068 0.000 2.349 76 E HA 0.759 5.109 4.350 0.000 0.000 0.262 76 E C -0.542 176.028 176.600 -0.050 0.000 1.088 76 E CA -0.063 56.328 56.400 -0.016 0.000 0.899 76 E CB 1.443 31.175 29.700 0.054 0.000 1.044 76 E HN 0.787 nan 8.360 nan 0.000 0.420 77 A N 1.620 124.421 122.820 -0.033 0.000 2.483 77 A HA 0.571 4.891 4.320 0.000 0.000 0.306 77 A C -1.682 175.895 177.584 -0.011 0.000 1.137 77 A CA -0.786 51.233 52.037 -0.030 0.000 0.626 77 A CB 1.247 20.214 19.000 -0.054 0.000 1.352 77 A HN 0.401 nan 8.150 nan 0.000 0.508 78 M N 1.052 120.650 119.600 -0.003 0.000 2.464 78 M HA 0.491 4.971 4.480 0.000 0.000 0.308 78 M C -1.058 175.247 176.300 0.009 0.000 1.127 78 M CA -0.600 54.698 55.300 -0.003 0.000 0.913 78 M CB 1.421 34.015 32.600 -0.010 0.000 1.689 78 M HN 0.431 nan 8.290 nan 0.000 0.445 79 V N 3.203 123.118 119.914 0.003 0.000 2.370 79 V HA 0.281 4.401 4.120 0.000 0.000 0.279 79 V C -0.128 175.930 176.094 -0.060 0.000 1.029 79 V CA -0.771 61.542 62.300 0.021 0.000 0.870 79 V CB 1.117 32.968 31.823 0.047 0.000 0.984 79 V HN 0.745 nan 8.190 nan 0.000 0.451 80 N N 3.595 122.244 118.700 -0.085 0.000 2.482 80 N HA 0.269 5.009 4.740 0.000 0.000 0.242 80 N C -0.470 174.719 175.510 -0.535 0.000 1.100 80 N CA -0.151 52.777 53.050 -0.203 0.000 0.946 80 N CB 1.137 39.551 38.487 -0.122 0.000 1.227 80 N HN 0.487 nan 8.380 nan 0.000 0.508 81 V N 4.554 124.101 119.914 -0.611 0.000 2.405 81 V HA 0.174 4.294 4.120 0.000 0.000 0.264 81 V C 0.697 176.325 176.094 -0.777 0.000 1.048 81 V CA -0.485 61.157 62.300 -1.096 0.000 0.966 81 V CB -0.721 30.787 31.823 -0.526 0.000 1.015 81 V HN 0.488 nan 8.190 nan 0.000 0.477 82 I N 2.519 122.536 120.570 -0.922 0.000 2.577 82 I HA 0.558 4.728 4.170 0.000 0.000 0.305 82 I C 1.256 177.293 176.117 -0.133 0.000 0.986 82 I CA -0.378 60.717 61.300 -0.342 0.000 1.189 82 I CB 2.033 39.924 38.000 -0.183 0.000 1.355 82 I HN 0.527 nan 8.210 nan 0.000 0.476 83 S N 2.994 118.665 115.700 -0.049 0.000 2.388 83 S HA 0.317 4.787 4.470 0.000 0.000 0.223 83 S C 0.851 175.489 174.600 0.063 0.000 1.034 83 S CA 0.438 58.649 58.200 0.019 0.000 0.963 83 S CB -0.324 62.878 63.200 0.004 0.000 0.827 83 S HN 1.068 nan 8.310 nan 0.000 0.481 84 G N 0.502 109.331 108.800 0.048 0.000 2.870 84 G HA2 0.613 4.573 3.960 0.000 0.000 0.299 84 G HA3 0.613 4.573 3.960 0.000 0.000 0.299 84 G C -3.396 171.539 174.900 0.058 0.000 1.324 84 G CA -1.598 43.541 45.100 0.065 0.000 0.808 84 G HN 0.115 nan 8.290 nan 0.000 0.535 85 P HA 0.149 nan 4.420 nan 0.000 0.265 85 P C -0.412 176.903 177.300 0.026 0.000 1.187 85 P CA 0.304 63.433 63.100 0.047 0.000 0.766 85 P CB 0.248 31.973 31.700 0.040 0.000 0.820 86 K N -0.225 120.187 120.400 0.020 0.000 3.264 86 K HA -0.145 4.175 4.320 0.000 0.000 0.267 86 K C -0.615 175.981 176.600 -0.008 0.000 0.886 86 K CA 0.267 56.557 56.287 0.005 0.000 0.665 86 K CB -2.047 30.457 32.500 0.007 0.000 1.447 86 K HN 0.189 nan 8.250 nan 0.000 0.464 87 V N 1.019 120.921 119.914 -0.019 0.000 2.637 87 V HA 0.090 4.210 4.120 0.000 0.000 0.296 87 V C 0.174 176.233 176.094 -0.060 0.000 1.118 87 V CA -0.700 61.583 62.300 -0.029 0.000 1.230 87 V CB 0.728 32.543 31.823 -0.013 0.000 1.360 87 V HN 0.424 nan 8.190 nan 0.000 0.620 88 L N 2.246 123.423 121.223 -0.078 0.000 2.678 88 L HA -0.018 4.322 4.340 0.000 0.000 0.285 88 L C 1.328 178.134 176.870 -0.106 0.000 1.233 88 L CA 0.883 55.653 54.840 -0.117 0.000 0.920 88 L CB 0.494 42.495 42.059 -0.098 0.000 1.176 88 L HN 0.482 nan 8.230 nan 0.000 0.495 89 M N 4.307 123.821 119.600 -0.142 0.000 2.491 89 M HA 0.144 4.624 4.480 0.000 0.000 0.259 89 M C 0.107 176.346 176.300 -0.102 0.000 1.163 89 M CA 0.683 55.919 55.300 -0.106 0.000 1.109 89 M CB -0.025 32.515 32.600 -0.100 0.000 1.353 89 M HN 0.660 nan 8.290 nan 0.000 0.500 90 K N -0.197 120.122 120.400 -0.135 0.000 2.842 90 K HA 0.220 4.540 4.320 0.000 0.000 0.291 90 K C -1.846 174.676 176.600 -0.129 0.000 1.089 90 K CA -0.510 55.713 56.287 -0.107 0.000 0.883 90 K CB 1.197 33.649 32.500 -0.081 0.000 1.423 90 K HN -0.009 nan 8.250 nan 0.000 0.368 91 Q N 2.534 122.279 119.800 -0.091 0.000 2.316 91 Q HA 0.552 4.892 4.340 0.000 0.000 0.264 91 Q C -0.625 175.340 176.000 -0.058 0.000 0.987 91 Q CA -0.992 54.761 55.803 -0.083 0.000 0.852 91 Q CB 1.757 30.458 28.738 -0.062 0.000 1.287 91 Q HN 0.575 nan 8.270 nan 0.000 0.448 92 I N 0.109 120.648 120.570 -0.050 0.000 2.509 92 I HA 0.648 4.818 4.170 0.000 0.000 0.293 92 I C -2.571 173.536 176.117 -0.016 0.000 1.020 92 I CA -2.836 58.446 61.300 -0.030 0.000 1.088 92 I CB 2.107 40.092 38.000 -0.024 0.000 1.267 92 I HN 0.349 nan 8.210 nan 0.000 0.430 93 P HA 0.379 nan 4.420 nan 0.000 0.285 93 P C -1.016 176.289 177.300 0.008 0.000 1.259 93 P CA -0.149 62.949 63.100 -0.003 0.000 0.794 93 P CB 2.409 34.105 31.700 -0.007 0.000 0.940 94 I N 3.591 124.168 120.570 0.012 0.000 2.533 94 I HA 0.422 4.592 4.170 0.000 0.000 0.290 94 I C -1.394 174.739 176.117 0.027 0.000 1.056 94 I CA -1.218 60.089 61.300 0.011 0.000 1.057 94 I CB 1.761 39.753 38.000 -0.014 0.000 1.240 94 I HN 0.336 nan 8.210 nan 0.000 0.423 95 W N 8.707 129.897 121.300 -0.183 0.000 2.351 95 W HA 0.626 5.286 4.660 0.000 0.000 0.311 95 W C -1.697 174.626 176.519 -0.327 0.000 1.168 95 W CA -0.700 56.511 57.345 -0.223 0.000 1.200 95 W CB 1.033 30.355 29.460 -0.230 0.000 1.221 95 W HN 0.264 nan 8.180 nan 0.000 0.519 96 L N 9.626 130.337 121.223 -0.853 0.000 2.492 96 L HA 0.296 4.636 4.340 0.000 0.000 0.258 96 L C -2.099 174.225 176.870 -0.910 0.000 1.028 96 L CA -1.983 52.280 54.840 -0.961 0.000 0.900 96 L CB 1.679 43.344 42.059 -0.657 0.000 1.191 96 L HN 0.240 nan 8.230 nan 0.000 0.459 97 P HA 0.075 nan 4.420 nan 0.000 0.270 97 P C 0.298 177.555 177.300 -0.073 0.000 1.242 97 P CA -0.329 62.426 63.100 -0.575 0.000 0.768 97 P CB 1.625 32.993 31.700 -0.554 0.000 0.820 98 L N 3.102 124.326 121.223 0.001 0.000 2.341 98 L HA 0.276 4.616 4.340 0.000 0.000 0.214 98 L C 1.589 178.547 176.870 0.145 0.000 1.115 98 L CA 1.590 56.505 54.840 0.124 0.000 0.820 98 L CB -1.271 40.861 42.059 0.121 0.000 0.944 98 L HN 0.775 nan 8.230 nan 0.000 0.452 99 G N -1.065 107.826 108.800 0.151 0.000 2.422 99 G HA2 0.055 4.015 3.960 0.000 0.000 0.607 99 G HA3 0.055 4.015 3.960 0.000 0.000 0.607 99 G C -0.753 174.265 174.900 0.197 0.000 1.270 99 G CA -0.560 44.631 45.100 0.152 0.000 0.992 99 G HN 0.394 nan 8.290 nan 0.000 0.499 100 V N -1.892 118.120 119.914 0.164 0.000 2.716 100 V HA 1.038 5.158 4.120 0.000 0.000 0.304 100 V C 0.541 176.729 176.094 0.157 0.000 1.053 100 V CA 0.627 63.044 62.300 0.196 0.000 0.984 100 V CB 1.106 33.015 31.823 0.143 0.000 1.021 100 V HN 2.823 nan 8.190 nan 0.000 0.467 101 A N 3.203 126.153 122.820 0.216 0.000 2.586 101 A HA 0.826 5.146 4.320 0.000 0.000 0.291 101 A C -1.406 176.371 177.584 0.322 0.000 1.062 101 A CA -0.187 51.925 52.037 0.126 0.000 0.666 101 A CB 1.728 20.681 19.000 -0.079 0.000 1.281 101 A HN 1.341 nan 8.150 nan 0.000 0.421 102 D N -0.880 119.608 120.400 0.147 0.000 2.732 102 D HA 0.441 5.081 4.640 0.000 0.000 0.292 102 D C -0.188 175.887 176.300 -0.375 0.000 1.135 102 D CA -0.547 53.532 54.000 0.132 0.000 1.071 102 D CB 0.579 41.453 40.800 0.123 0.000 1.457 102 D HN 0.347 nan 8.370 nan 0.000 0.547 103 Q N -0.586 118.859 119.800 -0.591 0.000 2.253 103 Q HA 0.102 4.442 4.340 0.000 0.000 0.210 103 Q C 0.821 176.641 176.000 -0.300 0.000 0.907 103 Q CA 0.032 55.491 55.803 -0.573 0.000 0.948 103 Q CB 0.071 28.468 28.738 -0.568 0.000 1.033 103 Q HN 0.333 nan 8.270 nan 0.000 0.471 104 K N -0.109 120.148 120.400 -0.237 0.000 2.032 104 K HA -0.137 4.183 4.320 0.000 0.000 0.209 104 K C 1.566 178.019 176.600 -0.244 0.000 1.048 104 K CA 1.947 58.120 56.287 -0.191 0.000 0.927 104 K CB 0.206 32.614 32.500 -0.154 0.000 0.712 104 K HN 0.238 nan 8.250 nan 0.000 0.441 105 T N -2.350 111.997 114.554 -0.345 0.000 2.987 105 T HA 0.117 4.468 4.350 0.000 0.000 0.248 105 T C -0.329 173.958 174.700 -0.689 0.000 0.997 105 T CA -0.064 61.713 62.100 -0.538 0.000 1.013 105 T CB 0.231 68.691 68.868 -0.680 0.000 1.077 105 T HN -0.075 nan 8.240 nan 0.000 0.483 106 Y N 2.703 122.877 120.300 -0.209 0.000 2.354 106 Y HA 0.571 5.121 4.550 0.000 0.000 0.330 106 Y C 0.390 176.146 175.900 -0.239 0.000 1.011 106 Y CA -2.144 55.859 58.100 -0.162 0.000 1.099 106 Y CB 1.411 39.820 38.460 -0.085 0.000 1.179 106 Y HN 0.119 nan 8.280 nan 0.000 0.442 107 S N 1.283 116.975 115.700 -0.013 0.000 2.566 107 S HA 0.026 4.496 4.470 0.000 0.000 0.280 107 S C 0.703 175.270 174.600 -0.054 0.000 1.343 107 S CA -0.240 57.887 58.200 -0.122 0.000 1.036 107 S CB 0.269 63.468 63.200 -0.002 0.000 0.866 107 S HN 0.457 nan 8.310 nan 0.000 0.526 108 F N 0.851 120.892 119.950 0.152 0.000 2.494 108 F HA -0.012 4.515 4.527 0.000 0.000 0.298 108 F C 2.030 177.948 175.800 0.198 0.000 1.106 108 F CA 0.611 58.749 58.000 0.230 0.000 1.452 108 F CB -0.730 38.418 39.000 0.247 0.000 1.085 108 F HN 0.578 nan 8.300 nan 0.000 0.569 109 D N -0.183 120.375 120.400 0.265 0.000 2.087 109 D HA -0.121 4.519 4.640 0.000 0.000 0.201 109 D C 2.365 178.757 176.300 0.153 0.000 0.980 109 D CA 1.693 55.803 54.000 0.185 0.000 0.849 109 D CB -0.589 40.286 40.800 0.125 0.000 1.001 109 D HN 0.128 nan 8.370 nan 0.000 0.452 110 S N 0.675 116.445 115.700 0.117 0.000 2.369 110 S HA -0.192 4.278 4.470 0.000 0.000 0.225 110 S C 2.186 176.832 174.600 0.076 0.000 1.043 110 S CA 1.883 60.126 58.200 0.073 0.000 1.074 110 S CB -0.833 62.407 63.200 0.066 0.000 0.962 110 S HN 0.284 nan 8.310 nan 0.000 0.433 111 T N 1.952 116.593 114.554 0.146 0.000 2.649 111 T HA -0.175 4.175 4.350 0.000 0.000 0.268 111 T C 2.010 176.802 174.700 0.153 0.000 1.036 111 T CA 2.009 64.215 62.100 0.177 0.000 1.157 111 T CB -0.886 68.123 68.868 0.234 0.000 0.861 111 T HN 0.497 nan 8.240 nan 0.000 0.445 112 T N 1.525 116.220 114.554 0.236 0.000 2.777 112 T HA 0.037 4.387 4.350 0.000 0.000 0.266 112 T C 2.373 177.152 174.700 0.131 0.000 1.040 112 T CA 1.093 63.329 62.100 0.227 0.000 1.141 112 T CB -0.516 68.489 68.868 0.229 0.000 0.868 112 T HN 0.457 nan 8.240 nan 0.000 0.444 113 A N 1.623 124.499 122.820 0.094 0.000 1.877 113 A HA 0.125 4.445 4.320 0.000 0.000 0.216 113 A C 2.674 180.281 177.584 0.039 0.000 1.186 113 A CA 1.911 53.983 52.037 0.058 0.000 0.620 113 A CB -1.242 17.781 19.000 0.038 0.000 0.822 113 A HN 0.496 nan 8.150 nan 0.000 0.443 114 A N -0.109 122.714 122.820 0.004 0.000 1.917 114 A HA -0.152 4.168 4.320 0.000 0.000 0.219 114 A C 2.128 179.732 177.584 0.034 0.000 1.182 114 A CA 1.763 53.777 52.037 -0.038 0.000 0.633 114 A CB -0.667 18.243 19.000 -0.151 0.000 0.819 114 A HN 0.528 nan 8.150 nan 0.000 0.448 115 I N -1.091 119.520 120.570 0.068 0.000 2.286 115 I HA -0.203 3.967 4.170 0.000 0.000 0.245 115 I C 2.365 178.594 176.117 0.185 0.000 1.104 115 I CA 1.007 62.391 61.300 0.140 0.000 1.397 115 I CB -0.205 37.861 38.000 0.110 0.000 1.072 115 I HN 0.251 nan 8.210 nan 0.000 0.417 116 M N -0.329 119.349 119.600 0.130 0.000 2.476 116 M HA 0.067 4.547 4.480 0.000 0.000 0.262 116 M C 2.188 178.559 176.300 0.118 0.000 1.111 116 M CA 1.191 56.562 55.300 0.117 0.000 1.127 116 M CB -0.402 32.247 32.600 0.082 0.000 1.376 116 M HN 0.242 nan 8.290 nan 0.000 0.465 117 L N -0.289 120.991 121.223 0.094 0.000 2.127 117 L HA 0.129 4.469 4.340 0.000 0.000 0.203 117 L C 1.475 178.372 176.870 0.045 0.000 1.080 117 L CA -0.072 54.802 54.840 0.057 0.000 0.768 117 L CB -0.627 41.447 42.059 0.026 0.000 0.924 117 L HN 0.123 nan 8.230 nan 0.000 0.444 118 A N 0.017 122.856 122.820 0.031 0.000 2.429 118 A HA 0.260 4.580 4.320 0.000 0.000 0.242 118 A C 0.308 177.814 177.584 -0.131 0.000 1.088 118 A CA 0.056 52.026 52.037 -0.111 0.000 0.784 118 A CB 0.185 19.023 19.000 -0.269 0.000 1.038 118 A HN 0.203 nan 8.150 nan 0.000 0.501 119 S N -0.747 114.784 115.700 -0.281 0.000 2.549 119 S HA 0.659 5.129 4.470 0.000 0.000 0.297 119 S C -1.339 172.994 174.600 -0.444 0.000 1.115 119 S CA -0.060 58.034 58.200 -0.176 0.000 1.059 119 S CB 0.666 63.827 63.200 -0.066 0.000 1.046 119 S HN 0.457 nan 8.310 nan 0.000 0.506 120 Y N 0.514 120.839 120.300 0.041 0.000 2.462 120 Y HA 0.537 5.087 4.550 0.000 0.000 0.346 120 Y C 0.457 176.404 175.900 0.080 0.000 0.976 120 Y CA -0.822 57.312 58.100 0.058 0.000 1.044 120 Y CB 1.960 40.454 38.460 0.057 0.000 1.230 120 Y HN 0.565 nan 8.280 nan 0.000 0.455 121 T N 2.216 116.910 114.554 0.233 0.000 2.893 121 T HA 0.628 4.978 4.350 0.000 0.000 0.291 121 T C -1.162 173.681 174.700 0.239 0.000 1.028 121 T CA -0.701 61.523 62.100 0.206 0.000 0.995 121 T CB 1.983 70.941 68.868 0.149 0.000 1.051 121 T HN 0.323 nan 8.240 nan 0.000 0.470 122 I N 2.237 122.966 120.570 0.266 0.000 2.411 122 I HA 0.407 4.577 4.170 0.000 0.000 0.284 122 I C 0.049 176.382 176.117 0.360 0.000 1.012 122 I CA -0.222 61.264 61.300 0.309 0.000 1.119 122 I CB 1.451 39.641 38.000 0.317 0.000 1.261 122 I HN 0.825 nan 8.210 nan 0.000 0.448 123 T N 5.781 120.502 114.554 0.279 0.000 2.855 123 T HA 0.401 4.751 4.350 0.000 0.000 0.281 123 T C -0.643 174.096 174.700 0.064 0.000 1.007 123 T CA -0.321 61.878 62.100 0.165 0.000 1.009 123 T CB 0.615 69.556 68.868 0.121 0.000 0.983 123 T HN 0.624 nan 8.240 nan 0.000 0.455 124 H N 3.981 122.744 119.070 -0.511 0.000 2.487 124 H HA 0.616 5.172 4.556 0.000 0.000 0.333 124 H C -0.456 174.758 175.328 -0.189 0.000 1.114 124 H CA -0.388 55.262 56.048 -0.664 0.000 1.310 124 H CB 0.520 29.204 29.762 -1.796 0.000 1.462 124 H HN 0.619 nan 8.280 nan 0.000 0.516 125 F N 1.692 121.279 119.950 -0.606 0.000 3.215 125 F HA 0.648 5.175 4.527 0.000 0.000 0.326 125 F C -0.010 175.581 175.800 -0.348 0.000 1.189 125 F CA -0.143 57.667 58.000 -0.316 0.000 0.905 125 F CB 0.359 39.269 39.000 -0.150 0.000 1.485 125 F HN 0.966 nan 8.300 nan 0.000 0.508 126 G N 1.458 110.334 108.800 0.127 0.000 2.828 126 G HA2 -0.066 3.894 3.960 0.000 0.000 0.463 126 G HA3 -0.066 3.894 3.960 0.000 0.000 0.463 126 G C -1.370 173.480 174.900 -0.083 0.000 1.394 126 G CA -0.497 44.565 45.100 -0.063 0.000 0.862 126 G HN 0.884 nan 8.290 nan 0.000 0.540 127 K N 0.693 121.058 120.400 -0.059 0.000 2.355 127 K HA 0.513 4.833 4.320 0.000 0.000 0.270 127 K C 1.744 178.308 176.600 -0.061 0.000 1.003 127 K CA 0.069 56.335 56.287 -0.035 0.000 0.957 127 K CB 0.907 33.398 32.500 -0.016 0.000 0.939 127 K HN 1.012 nan 8.250 nan 0.000 0.482 128 A N 2.591 125.394 122.820 -0.030 0.000 1.848 128 A HA -0.158 4.162 4.320 0.000 0.000 0.217 128 A C 1.242 178.812 177.584 -0.022 0.000 1.220 128 A CA 1.807 53.830 52.037 -0.022 0.000 0.645 128 A CB -0.913 18.079 19.000 -0.013 0.000 0.842 128 A HN 0.750 nan 8.150 nan 0.000 0.451 129 T N 0.715 115.260 114.554 -0.016 0.000 4.508 129 T HA 0.369 4.719 4.350 0.000 0.000 0.232 129 T C 0.127 174.816 174.700 -0.020 0.000 1.027 129 T CA 1.014 63.108 62.100 -0.011 0.000 0.999 129 T CB -1.095 67.771 68.868 -0.004 0.000 1.402 129 T HN 0.643 nan 8.240 nan 0.000 1.003 130 N N 0.789 119.467 118.700 -0.036 0.000 3.902 130 N HA -0.003 4.737 4.740 0.000 0.000 0.106 130 N C -3.300 172.140 175.510 -0.117 0.000 0.830 130 N CA -0.557 52.462 53.050 -0.052 0.000 3.172 130 N CB -0.107 38.355 38.487 -0.042 0.000 1.273 130 N HN 0.133 nan 8.380 nan 0.000 0.808 131 P HA 0.285 nan 4.420 nan 0.000 0.270 131 P C -0.559 176.515 177.300 -0.376 0.000 1.223 131 P CA -0.165 62.765 63.100 -0.282 0.000 0.785 131 P CB 0.770 32.384 31.700 -0.144 0.000 0.923 132 L N 0.586 121.379 121.223 -0.716 0.000 2.194 132 L HA 0.762 5.102 4.340 0.000 0.000 0.248 132 L C -0.563 175.885 176.870 -0.704 0.000 1.071 132 L CA -0.782 53.599 54.840 -0.764 0.000 0.901 132 L CB 1.780 43.042 42.059 -1.328 0.000 1.497 132 L HN 0.224 nan 8.230 nan 0.000 0.442 133 V N -1.528 118.197 119.914 -0.315 0.000 2.852 133 V HA 0.632 4.752 4.120 0.000 0.000 0.300 133 V C -1.026 175.277 176.094 0.348 0.000 1.205 133 V CA -0.807 61.535 62.300 0.070 0.000 0.940 133 V CB 1.610 33.555 31.823 0.202 0.000 1.047 133 V HN 0.728 nan 8.190 nan 0.000 0.429 134 R N 2.529 123.280 120.500 0.418 0.000 2.460 134 R HA 0.854 5.194 4.340 0.000 0.000 0.303 134 R C -1.490 174.978 176.300 0.279 0.000 0.968 134 R CA -0.556 55.741 56.100 0.329 0.000 0.889 134 R CB 2.132 32.550 30.300 0.197 0.000 1.123 134 R HN 0.751 nan 8.270 nan 0.000 0.455 135 V N 4.635 124.722 119.914 0.288 0.000 2.427 135 V HA 0.313 4.433 4.120 0.000 0.000 0.286 135 V C -0.363 175.872 176.094 0.234 0.000 1.034 135 V CA -0.775 61.702 62.300 0.295 0.000 0.893 135 V CB 1.600 33.640 31.823 0.362 0.000 0.982 135 V HN 0.774 nan 8.190 nan 0.000 0.452 136 N N 3.616 122.440 118.700 0.207 0.000 2.392 136 N HA 0.359 5.099 4.740 0.000 0.000 0.283 136 N C -0.435 175.112 175.510 0.061 0.000 1.003 136 N CA -0.647 52.473 53.050 0.117 0.000 0.892 136 N CB 2.320 40.847 38.487 0.068 0.000 1.193 136 N HN 0.578 nan 8.380 nan 0.000 0.487 137 R N 2.943 123.433 120.500 -0.016 0.000 2.248 137 R HA 0.150 4.491 4.340 0.000 0.000 0.337 137 R C -0.063 176.091 176.300 -0.243 0.000 1.085 137 R CA -0.571 55.354 56.100 -0.292 0.000 0.934 137 R CB 0.160 30.354 30.300 -0.177 0.000 1.034 137 R HN 0.371 nan 8.270 nan 0.000 0.465 138 L N 5.158 126.206 121.223 -0.291 0.000 2.660 138 L HA 0.206 4.546 4.340 0.000 0.000 0.272 138 L C 0.427 177.199 176.870 -0.163 0.000 1.194 138 L CA 2.211 56.947 54.840 -0.172 0.000 0.945 138 L CB -0.405 41.562 42.059 -0.153 0.000 1.212 138 L HN 0.981 nan 8.230 nan 0.000 0.490 139 G N 5.828 114.564 108.800 -0.106 0.000 2.355 139 G HA2 0.010 3.970 3.960 0.000 0.000 0.619 139 G HA3 0.010 3.970 3.960 0.000 0.000 0.619 139 G C -2.881 171.975 174.900 -0.073 0.000 1.337 139 G CA -0.448 44.598 45.100 -0.089 0.000 0.993 139 G HN 0.602 nan 8.290 nan 0.000 0.599 140 P HA 0.519 nan 4.420 nan 0.000 0.296 140 P C 0.657 177.926 177.300 -0.051 0.000 1.295 140 P CA 0.487 63.560 63.100 -0.046 0.000 0.754 140 P CB 0.245 31.923 31.700 -0.038 0.000 1.311 141 G N -0.692 108.086 108.800 -0.037 0.000 2.417 141 G HA2 0.542 4.502 3.960 0.000 0.000 0.334 141 G HA3 0.542 4.502 3.960 0.000 0.000 0.334 141 G C -0.400 174.483 174.900 -0.028 0.000 1.150 141 G CA -0.665 44.414 45.100 -0.033 0.000 0.923 141 G HN 0.320 nan 8.290 nan 0.000 0.485 142 I N 1.584 122.133 120.570 -0.034 0.000 2.352 142 I HA 0.230 4.400 4.170 0.000 0.000 0.290 142 I C -2.255 173.918 176.117 0.093 0.000 1.036 142 I CA -2.729 58.562 61.300 -0.015 0.000 1.336 142 I CB 1.071 39.002 38.000 -0.115 0.000 1.407 142 I HN 0.113 nan 8.210 nan 0.000 0.497 143 P HA 0.126 nan 4.420 nan 0.000 0.271 143 P C -0.176 177.246 177.300 0.203 0.000 1.233 143 P CA 0.273 63.451 63.100 0.130 0.000 0.764 143 P CB 0.305 32.066 31.700 0.101 0.000 0.825 144 D N -0.897 119.586 120.400 0.139 0.000 3.076 144 D HA -0.197 4.443 4.640 0.000 0.000 0.218 144 D C 0.206 176.601 176.300 0.159 0.000 1.156 144 D CA 0.915 54.973 54.000 0.095 0.000 0.921 144 D CB -1.525 39.275 40.800 0.001 0.000 1.113 144 D HN 0.611 nan 8.370 nan 0.000 0.418 145 H N 1.312 120.512 119.070 0.216 0.000 2.803 145 H HA 0.071 4.627 4.556 0.000 0.000 0.330 145 H C -1.265 174.115 175.328 0.088 0.000 1.057 145 H CA -0.732 55.469 56.048 0.256 0.000 1.458 145 H CB 1.451 31.305 29.762 0.154 0.000 1.470 145 H HN -0.076 nan 8.280 nan 0.000 0.560 146 P HA -0.130 nan 4.420 nan 0.000 0.218 146 P C 0.607 177.937 177.300 0.050 0.000 1.148 146 P CA 0.911 63.937 63.100 -0.123 0.000 0.822 146 P CB 0.611 32.170 31.700 -0.234 0.000 0.784 147 L N -0.190 121.218 121.223 0.308 0.000 2.326 147 L HA 0.235 4.575 4.340 0.000 0.000 0.278 147 L C 2.329 179.318 176.870 0.198 0.000 1.092 147 L CA -0.481 54.513 54.840 0.256 0.000 0.810 147 L CB 1.097 43.280 42.059 0.207 0.000 1.153 147 L HN -0.156 nan 8.230 nan 0.000 0.439 148 R N 1.817 122.376 120.500 0.099 0.000 2.070 148 R HA -0.166 4.174 4.340 0.000 0.000 0.227 148 R C 2.006 178.331 176.300 0.042 0.000 1.147 148 R CA 1.445 57.579 56.100 0.057 0.000 0.924 148 R CB -0.342 29.971 30.300 0.021 0.000 0.827 148 R HN 0.582 nan 8.270 nan 0.000 0.431 149 L N 1.123 122.377 121.223 0.052 0.000 2.230 149 L HA -0.227 4.113 4.340 0.000 0.000 0.217 149 L C 1.708 178.601 176.870 0.037 0.000 1.090 149 L CA 1.688 56.573 54.840 0.074 0.000 0.771 149 L CB -0.323 41.818 42.059 0.137 0.000 0.892 149 L HN 0.265 nan 8.230 nan 0.000 0.438 150 L N -1.310 119.888 121.223 -0.041 0.000 2.200 150 L HA 0.042 4.382 4.340 0.000 0.000 0.200 150 L C 2.639 179.460 176.870 -0.082 0.000 1.072 150 L CA 1.603 56.353 54.840 -0.151 0.000 0.787 150 L CB -0.864 40.884 42.059 -0.518 0.000 0.957 150 L HN 0.265 nan 8.230 nan 0.000 0.459 151 R N -0.544 119.959 120.500 0.007 0.000 2.115 151 R HA -0.084 4.256 4.340 0.000 0.000 0.230 151 R C 1.757 178.072 176.300 0.024 0.000 1.111 151 R CA 1.220 57.356 56.100 0.060 0.000 0.976 151 R CB 0.125 30.496 30.300 0.119 0.000 0.870 151 R HN 0.181 nan 8.270 nan 0.000 0.445 152 I N -0.906 119.672 120.570 0.013 0.000 3.081 152 I HA 0.184 4.354 4.170 0.000 0.000 0.274 152 I C 1.492 177.604 176.117 -0.009 0.000 1.178 152 I CA 1.406 62.705 61.300 -0.000 0.000 1.460 152 I CB -0.037 37.959 38.000 -0.006 0.000 1.137 152 I HN 0.531 nan 8.210 nan 0.000 0.443 153 G N 2.308 111.105 108.800 -0.005 0.000 2.176 153 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 153 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 153 G C 0.132 175.043 174.900 0.019 0.000 0.986 153 G CA 0.369 45.465 45.100 -0.008 0.000 0.643 153 G HN 0.633 nan 8.290 nan 0.000 0.522 154 N N -1.783 116.934 118.700 0.029 0.000 3.043 154 N HA 0.573 5.313 4.740 0.000 0.000 0.243 154 N C -1.271 174.250 175.510 0.019 0.000 1.347 154 N CA -0.785 52.295 53.050 0.050 0.000 0.896 154 N CB 1.279 39.779 38.487 0.023 0.000 1.501 154 N HN 0.306 nan 8.380 nan 0.000 0.504 155 Q N 0.458 120.271 119.800 0.022 0.000 2.295 155 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 155 Q C -1.894 173.948 176.000 -0.264 0.000 1.010 155 Q CA -0.835 54.878 55.803 -0.150 0.000 0.856 155 Q CB 2.171 30.820 28.738 -0.147 0.000 1.349 155 Q HN 0.903 nan 8.270 nan 0.000 0.412 156 A N 3.029 125.640 122.820 -0.347 0.000 2.303 156 A HA 0.880 5.200 4.320 0.000 0.000 0.317 156 A C -1.325 175.947 177.584 -0.519 0.000 1.149 156 A CA -0.152 51.788 52.037 -0.162 0.000 0.822 156 A CB 0.413 19.489 19.000 0.127 0.000 1.131 156 A HN 0.582 nan 8.150 nan 0.000 0.493 157 F N -0.111 119.918 119.950 0.131 0.000 2.626 157 F HA 0.488 5.015 4.527 0.000 0.000 0.311 157 F C -0.405 175.425 175.800 0.051 0.000 1.088 157 F CA -0.873 57.202 58.000 0.125 0.000 0.949 157 F CB 1.551 40.688 39.000 0.228 0.000 1.322 157 F HN 0.341 nan 8.300 nan 0.000 0.461 158 L N 1.918 123.294 121.223 0.254 0.000 2.360 158 L HA 0.206 4.546 4.340 0.000 0.000 0.276 158 L C 1.505 178.489 176.870 0.190 0.000 1.121 158 L CA 0.546 55.454 54.840 0.115 0.000 0.845 158 L CB 0.933 43.047 42.059 0.092 0.000 1.143 158 L HN 0.783 nan 8.230 nan 0.000 0.452 159 Q N 2.123 121.965 119.800 0.070 0.000 2.096 159 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 159 Q C 1.473 177.557 176.000 0.140 0.000 0.993 159 Q CA 2.232 58.098 55.803 0.105 0.000 0.862 159 Q CB 0.008 28.786 28.738 0.066 0.000 0.915 159 Q HN 0.753 nan 8.270 nan 0.000 0.416 160 E N -0.524 119.755 120.200 0.132 0.000 2.265 160 E HA -0.182 4.169 4.350 0.000 0.000 0.196 160 E C 1.460 178.183 176.600 0.205 0.000 0.996 160 E CA 0.690 57.172 56.400 0.138 0.000 0.832 160 E CB -0.102 29.663 29.700 0.109 0.000 0.756 160 E HN 0.437 nan 8.360 nan 0.000 0.491 161 F N 0.314 120.323 119.950 0.097 0.000 2.615 161 F HA -0.055 4.472 4.527 0.000 0.000 0.297 161 F C 1.701 177.608 175.800 0.178 0.000 1.124 161 F CA 1.035 59.121 58.000 0.143 0.000 1.451 161 F CB 0.410 39.508 39.000 0.163 0.000 1.103 161 F HN -0.033 nan 8.300 nan 0.000 0.569 162 V N -2.629 117.320 119.914 0.058 0.000 3.485 162 V HA 0.383 4.503 4.120 0.000 0.000 0.280 162 V C -0.103 176.002 176.094 0.018 0.000 1.495 162 V CA -0.173 62.093 62.300 -0.058 0.000 1.018 162 V CB -0.032 31.668 31.823 -0.206 0.000 0.818 162 V HN -0.026 nan 8.190 nan 0.000 0.436 163 L N 1.769 123.022 121.223 0.050 0.000 2.410 163 L HA 0.675 5.015 4.340 0.000 0.000 0.270 163 L C -2.588 174.306 176.870 0.040 0.000 0.983 163 L CA -1.684 53.184 54.840 0.046 0.000 0.822 163 L CB 2.642 44.741 42.059 0.066 0.000 1.285 163 L HN 0.000 nan 8.230 nan 0.000 0.409 164 P HA 0.158 nan 4.420 nan 0.000 0.271 164 P C -2.532 174.781 177.300 0.022 0.000 1.244 164 P CA -1.069 62.038 63.100 0.011 0.000 0.793 164 P CB -0.295 31.401 31.700 -0.007 0.000 0.984 165 P HA 0.037 nan 4.420 nan 0.000 0.257 165 P C -0.409 176.903 177.300 0.020 0.000 1.227 165 P CA 0.648 63.762 63.100 0.023 0.000 0.981 165 P CB -0.043 31.667 31.700 0.016 0.000 1.044 166 V N 3.016 122.948 119.914 0.030 0.000 3.182 166 V HA 0.596 4.717 4.120 0.000 0.000 0.311 166 V C -1.071 175.043 176.094 0.033 0.000 1.221 166 V CA -0.722 61.593 62.300 0.025 0.000 1.060 166 V CB 2.631 34.468 31.823 0.023 0.000 1.164 166 V HN 0.124 nan 8.190 nan 0.000 0.466 167 Q N 1.644 121.461 119.800 0.028 0.000 2.327 167 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 167 Q C -1.533 174.493 176.000 0.043 0.000 1.022 167 Q CA -0.060 55.763 55.803 0.034 0.000 0.773 167 Q CB 1.164 29.916 28.738 0.023 0.000 1.251 167 Q HN 0.702 nan 8.270 nan 0.000 0.457 168 L N 3.966 125.227 121.223 0.064 0.000 2.286 168 L HA 0.718 5.058 4.340 0.000 0.000 0.265 168 L C -1.879 175.046 176.870 0.092 0.000 1.012 168 L CA -2.374 52.519 54.840 0.088 0.000 0.818 168 L CB 1.657 43.808 42.059 0.153 0.000 1.337 168 L HN 0.549 nan 8.230 nan 0.000 0.438 169 P HA 0.031 nan 4.420 nan 0.000 0.270 169 P C -0.102 177.156 177.300 -0.069 0.000 1.223 169 P CA -0.255 62.921 63.100 0.127 0.000 0.785 169 P CB 0.574 32.429 31.700 0.258 0.000 0.923 170 Q N 0.435 120.132 119.800 -0.172 0.000 2.119 170 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 170 Q C -0.425 174.992 176.000 -0.972 0.000 0.972 170 Q CA 1.497 56.988 55.803 -0.520 0.000 0.847 170 Q CB 0.032 28.521 28.738 -0.416 0.000 0.903 170 Q HN 0.501 nan 8.270 nan 0.000 0.433 171 Y N -1.033 119.102 120.300 -0.275 0.000 2.545 171 Y HA 0.494 5.044 4.550 0.000 0.000 0.348 171 Y C -0.665 175.098 175.900 -0.229 0.000 1.002 171 Y CA -1.354 56.554 58.100 -0.320 0.000 1.039 171 Y CB 1.803 40.190 38.460 -0.122 0.000 1.271 171 Y HN 0.104 nan 8.280 nan 0.000 0.467 172 F N -2.366 117.540 119.950 -0.073 0.000 2.829 172 F HA 0.656 5.183 4.527 0.000 0.000 0.319 172 F C -1.440 174.196 175.800 -0.274 0.000 1.153 172 F CA -1.359 56.428 58.000 -0.355 0.000 0.912 172 F CB 1.180 39.581 39.000 -0.998 0.000 1.292 172 F HN 0.254 nan 8.300 nan 0.000 0.447 173 T N 2.490 117.075 114.554 0.052 0.000 3.201 173 T HA 0.434 4.784 4.350 0.000 0.000 0.338 173 T C -1.082 173.774 174.700 0.259 0.000 1.095 173 T CA -0.232 61.969 62.100 0.167 0.000 1.426 173 T CB -0.241 68.709 68.868 0.136 0.000 0.956 173 T HN 0.566 nan 8.240 nan 0.000 0.551 174 F N 0.884 120.990 119.950 0.260 0.000 2.380 174 F HA 0.482 5.009 4.527 0.000 0.000 0.321 174 F C 0.930 176.793 175.800 0.106 0.000 1.103 174 F CA -1.218 56.845 58.000 0.105 0.000 1.067 174 F CB 0.887 39.867 39.000 -0.034 0.000 1.265 174 F HN 0.215 nan 8.300 nan 0.000 0.517 175 D N 1.379 121.948 120.400 0.282 0.000 2.193 175 D HA 0.414 5.054 4.640 0.000 0.000 0.249 175 D C -0.619 175.769 176.300 0.146 0.000 1.034 175 D CA -0.170 53.937 54.000 0.178 0.000 0.902 175 D CB 1.648 42.516 40.800 0.115 0.000 1.182 175 D HN 0.217 nan 8.370 nan 0.000 0.436 176 L N 1.623 122.937 121.223 0.151 0.000 2.325 176 L HA 0.448 4.788 4.340 0.000 0.000 0.279 176 L C 0.907 177.834 176.870 0.095 0.000 1.054 176 L CA -0.326 54.585 54.840 0.119 0.000 0.804 176 L CB 1.695 43.839 42.059 0.143 0.000 1.200 176 L HN 0.488 nan 8.230 nan 0.000 0.436 177 T N -1.211 113.375 114.554 0.054 0.000 2.669 177 T HA 0.651 5.002 4.350 0.000 0.000 0.283 177 T C 0.166 174.880 174.700 0.023 0.000 1.019 177 T CA -0.295 61.830 62.100 0.041 0.000 1.039 177 T CB 1.409 70.291 68.868 0.022 0.000 1.374 177 T HN 0.850 nan 8.240 nan 0.000 0.523 178 A N 0.659 123.490 122.820 0.018 0.000 2.312 178 A HA -0.058 4.262 4.320 0.000 0.000 0.286 178 A C 0.255 177.840 177.584 0.003 0.000 1.425 178 A CA 0.334 52.376 52.037 0.008 0.000 0.748 178 A CB -2.421 16.579 19.000 0.000 0.000 1.126 178 A HN 0.798 nan 8.150 nan 0.000 0.368 179 L N 0.328 121.556 121.223 0.007 0.000 2.360 179 L HA 0.390 4.730 4.340 0.000 0.000 0.276 179 L C 0.718 177.584 176.870 -0.006 0.000 1.121 179 L CA 0.243 55.076 54.840 -0.010 0.000 0.845 179 L CB 0.875 42.932 42.059 -0.003 0.000 1.143 179 L HN 0.553 nan 8.230 nan 0.000 0.452 180 K N 4.147 124.538 120.400 -0.014 0.000 2.450 180 K HA 0.367 4.687 4.320 0.000 0.000 0.257 180 K C -1.362 175.231 176.600 -0.011 0.000 0.953 180 K CA -0.842 55.441 56.287 -0.006 0.000 0.844 180 K CB 1.679 34.179 32.500 -0.001 0.000 1.103 180 K HN 0.387 nan 8.250 nan 0.000 0.429 181 L N 7.311 128.531 121.223 -0.005 0.000 2.270 181 L HA 0.393 4.733 4.340 0.000 0.000 0.286 181 L C -0.963 175.885 176.870 -0.037 0.000 1.059 181 L CA -0.139 54.699 54.840 -0.005 0.000 0.839 181 L CB 0.286 42.366 42.059 0.035 0.000 1.221 181 L HN 0.561 nan 8.230 nan 0.000 0.431 182 I N 4.156 124.703 120.570 -0.038 0.000 2.342 182 I HA 0.314 4.484 4.170 0.000 0.000 0.291 182 I C 0.529 176.562 176.117 -0.139 0.000 1.010 182 I CA -0.240 61.026 61.300 -0.057 0.000 1.308 182 I CB 1.330 39.339 38.000 0.014 0.000 1.400 182 I HN 0.609 nan 8.210 nan 0.000 0.488 183 T N 4.528 118.947 114.554 -0.226 0.000 2.908 183 T HA 0.585 4.935 4.350 0.000 0.000 0.290 183 T C -0.876 173.667 174.700 -0.261 0.000 1.034 183 T CA -0.644 61.220 62.100 -0.394 0.000 1.010 183 T CB 1.766 70.201 68.868 -0.721 0.000 1.068 183 T HN 0.627 nan 8.240 nan 0.000 0.481 184 Q N 3.419 123.074 119.800 -0.242 0.000 2.274 184 Q HA 0.440 4.780 4.340 0.000 0.000 0.268 184 Q C -2.751 173.160 176.000 -0.148 0.000 1.015 184 Q CA -2.042 53.674 55.803 -0.146 0.000 0.775 184 Q CB 2.680 31.381 28.738 -0.061 0.000 1.256 184 Q HN 0.552 nan 8.270 nan 0.000 0.442 185 P HA 0.093 nan 4.420 nan 0.000 0.275 185 P C -0.801 176.459 177.300 -0.067 0.000 1.227 185 P CA -0.107 62.911 63.100 -0.137 0.000 0.781 185 P CB 1.112 32.728 31.700 -0.141 0.000 0.906 186 L N 5.369 126.571 121.223 -0.035 0.000 2.275 186 L HA 0.359 4.699 4.340 0.000 0.000 0.288 186 L C -1.859 174.990 176.870 -0.034 0.000 1.046 186 L CA -2.243 52.587 54.840 -0.017 0.000 0.805 186 L CB 0.875 42.944 42.059 0.016 0.000 1.193 186 L HN 0.217 nan 8.230 nan 0.000 0.426 187 P HA 0.052 nan 4.420 nan 0.000 0.268 187 P C 0.236 177.472 177.300 -0.107 0.000 1.204 187 P CA -0.257 62.785 63.100 -0.097 0.000 0.768 187 P CB 0.995 32.612 31.700 -0.139 0.000 0.842 188 A N 2.192 124.944 122.820 -0.113 0.000 2.248 188 A HA 0.332 4.652 4.320 0.000 0.000 0.210 188 A C 0.848 178.319 177.584 -0.190 0.000 1.174 188 A CA 1.229 53.200 52.037 -0.110 0.000 0.750 188 A CB -0.719 18.229 19.000 -0.086 0.000 0.780 188 A HN 0.692 nan 8.150 nan 0.000 0.478 189 A N -2.059 120.587 122.820 -0.291 0.000 2.534 189 A HA 0.468 4.788 4.320 0.000 0.000 0.300 189 A C 0.030 177.271 177.584 -0.573 0.000 1.054 189 A CA 0.283 52.005 52.037 -0.524 0.000 0.858 189 A CB -0.306 18.191 19.000 -0.840 0.000 1.333 189 A HN 0.377 nan 8.150 nan 0.000 0.391 190 T N 3.250 117.591 114.554 -0.356 0.000 4.729 190 T HA 0.434 4.784 4.350 0.000 0.000 0.219 190 T C -0.265 174.494 174.700 0.099 0.000 0.849 190 T CA 1.599 63.636 62.100 -0.104 0.000 0.968 190 T CB -1.407 67.472 68.868 0.019 0.000 1.436 190 T HN 1.557 nan 8.240 nan 0.000 1.056 191 W N -0.847 120.459 121.300 0.009 0.000 2.743 191 W HA 0.630 5.290 4.660 0.000 0.000 0.434 191 W C -0.888 175.634 176.519 0.005 0.000 1.048 191 W CA -0.447 56.902 57.345 0.007 0.000 1.170 191 W CB 0.198 29.662 29.460 0.007 0.000 1.466 191 W HN 0.390 nan 8.180 nan 0.000 0.596 192 T N 0.000 114.838 114.554 0.473 0.000 3.816 192 T HA 0.000 4.350 4.350 0.000 0.000 0.228 192 T CA 0.000 nan 62.100 nan 0.000 1.349 192 T CB 0.000 nan 68.868 nan 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658