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 2aio_1_A DATA FIRST_RESID 23 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLXQIADHT WQIGTXXXXX XXXEDLTALL DATA SEQUENCE VQTPXDGAVL LDGGMXPQMA SHLLDNMKAR GVTPRDLRLI LLSHAHADHA DATA SEQUENCE GPVAELKRRT GAKVAANAES AVLLARGGSD DLHFGXXDGI TYPPXANADR DATA SEQUENCE IVMDGEVITV GGIVFTAHFM XAGHTPGSTA WTWTDTRNGK PVRIAYADSL DATA SEQUENCE SAXPGYQLQG NPRYPHLIED YRRSFATVRA XLPcDVLLTP HPGASNWDYA DATA SEQUENCE AGARAGXXXX XXAKALTcKA YADAAEQKFD GQLAKETAG 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.602 176.600 0.003 0.000 1.382 23 E CA 0.000 56.402 56.400 0.003 0.000 0.976 23 E CB 0.000 29.702 29.700 0.003 0.000 0.812 24 V N 2.892 122.808 119.914 0.004 0.000 2.326 24 V HA 0.412 4.531 4.120 -0.001 0.000 0.281 24 V C -1.783 174.314 176.094 0.005 0.000 1.015 24 V CA -1.145 61.157 62.300 0.004 0.000 0.823 24 V CB 0.619 32.445 31.823 0.005 0.000 1.009 24 V HN 0.542 nan 8.190 nan 0.000 0.436 25 P HA 0.460 nan 4.420 nan 0.000 0.276 25 P C -0.287 177.017 177.300 0.006 0.000 1.252 25 P CA -0.627 62.476 63.100 0.005 0.000 0.802 25 P CB 1.093 32.796 31.700 0.005 0.000 1.035 26 L N 1.414 122.641 121.223 0.007 0.000 2.499 26 L HA 0.153 4.493 4.340 -0.001 0.000 0.281 26 L C -1.405 175.470 176.870 0.009 0.000 1.234 26 L CA -1.544 53.301 54.840 0.008 0.000 0.839 26 L CB -0.823 41.241 42.059 0.008 0.000 1.104 26 L HN 0.388 nan 8.230 nan 0.000 0.500 27 P HA 0.047 nan 4.420 nan 0.000 0.272 27 P C -0.958 176.350 177.300 0.013 0.000 1.223 27 P CA -0.480 62.627 63.100 0.012 0.000 0.784 27 P CB 0.519 32.227 31.700 0.015 0.000 0.923 28 Q N 0.902 120.709 119.800 0.012 0.000 2.432 28 Q HA 0.165 4.504 4.340 -0.001 0.000 0.264 28 Q C 0.436 176.446 176.000 0.017 0.000 1.035 28 Q CA -0.180 55.630 55.803 0.013 0.000 0.908 28 Q CB 0.233 28.978 28.738 0.012 0.000 1.280 28 Q HN 0.435 nan 8.270 nan 0.000 0.455 29 L N 1.607 122.841 121.223 0.019 0.000 2.514 29 L HA 0.018 4.358 4.340 -0.001 0.000 0.280 29 L C 0.905 177.791 176.870 0.027 0.000 1.223 29 L CA 0.483 55.338 54.840 0.024 0.000 0.864 29 L CB -0.058 42.016 42.059 0.025 0.000 1.118 29 L HN 0.426 nan 8.230 nan 0.000 0.494 30 R N 2.815 123.335 120.500 0.034 0.000 2.445 30 R HA 0.653 4.992 4.340 -0.001 0.000 0.308 30 R C -0.606 175.726 176.300 0.053 0.000 0.961 30 R CA -0.555 55.567 56.100 0.037 0.000 0.862 30 R CB 1.477 31.799 30.300 0.037 0.000 1.144 30 R HN 0.703 nan 8.270 nan 0.000 0.447 31 A N 3.525 126.374 122.820 0.049 0.000 2.371 31 A HA 0.099 4.418 4.320 -0.001 0.000 0.257 31 A C -1.075 176.574 177.584 0.108 0.000 1.089 31 A CA -0.380 51.699 52.037 0.070 0.000 0.794 31 A CB 0.167 19.189 19.000 0.038 0.000 1.029 31 A HN 0.762 nan 8.150 nan 0.000 0.488 32 Y N 3.001 123.296 120.300 -0.008 0.000 2.624 32 Y HA 0.367 4.916 4.550 -0.002 0.000 0.354 32 Y C 0.764 176.638 175.900 -0.043 0.000 1.051 32 Y CA -0.050 58.034 58.100 -0.028 0.000 1.377 32 Y CB -0.320 38.134 38.460 -0.009 0.000 1.168 32 Y HN 0.700 nan 8.280 nan 0.000 0.525 33 T N 3.939 118.340 114.554 -0.254 0.000 2.929 33 T HA 0.763 5.112 4.350 -0.001 0.000 0.284 33 T C -0.313 174.055 174.700 -0.553 0.000 1.014 33 T CA -0.407 61.486 62.100 -0.345 0.000 1.051 33 T CB 1.532 70.287 68.868 -0.189 0.000 1.028 33 T HN 0.691 nan 8.240 nan 0.000 0.485 34 V N -1.588 117.996 119.914 -0.550 0.000 3.078 34 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 34 V C -1.003 174.697 176.094 -0.657 0.000 1.138 34 V CA -1.388 60.446 62.300 -0.777 0.000 1.007 34 V CB 1.656 33.020 31.823 -0.765 0.000 1.045 34 V HN 0.827 nan 8.190 nan 0.000 0.432 35 D N 1.517 121.354 120.400 -0.939 0.000 2.525 35 D HA 0.312 4.951 4.640 -0.001 0.000 0.235 35 D C 1.326 177.434 176.300 -0.320 0.000 1.137 35 D CA 0.956 54.614 54.000 -0.570 0.000 0.868 35 D CB 1.604 42.069 40.800 -0.559 0.000 1.180 35 D HN 0.988 nan 8.370 nan 0.000 0.465 36 A N 2.506 125.237 122.820 -0.149 0.000 1.948 36 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 36 A C 2.125 179.732 177.584 0.039 0.000 1.177 36 A CA 2.330 54.336 52.037 -0.052 0.000 0.636 36 A CB -0.686 18.292 19.000 -0.036 0.000 0.815 36 A HN 0.610 nan 8.150 nan 0.000 0.449 37 S N -1.668 114.092 115.700 0.100 0.000 2.419 37 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 37 S C 1.550 176.337 174.600 0.311 0.000 1.016 37 S CA 1.276 59.593 58.200 0.195 0.000 0.974 37 S CB -0.738 62.599 63.200 0.228 0.000 0.786 37 S HN 0.680 nan 8.310 nan 0.000 0.492 38 W N 1.498 122.807 121.300 0.015 0.000 2.465 38 W HA 0.330 4.989 4.660 -0.002 0.000 0.268 38 W C 1.596 178.102 176.519 -0.021 0.000 1.242 38 W CA -0.238 57.116 57.345 0.015 0.000 1.248 38 W CB -0.709 28.752 29.460 0.003 0.000 1.118 38 W HN 0.328 nan 8.180 nan 0.000 0.587 39 L N -0.015 121.315 121.223 0.179 0.000 2.728 39 L HA 0.182 4.521 4.340 -0.001 0.000 0.238 39 L C 0.727 177.594 176.870 -0.005 0.000 1.143 39 L CA -0.095 54.778 54.840 0.056 0.000 0.937 39 L CB -0.208 41.860 42.059 0.015 0.000 1.225 39 L HN -0.332 nan 8.230 nan 0.000 0.507 40 Q N 2.311 122.124 119.800 0.022 0.000 2.344 40 Q HA 0.257 4.596 4.340 -0.001 0.000 0.253 40 Q C -2.388 173.563 176.000 -0.082 0.000 1.050 40 Q CA -2.034 53.761 55.803 -0.013 0.000 0.912 40 Q CB 0.841 29.601 28.738 0.037 0.000 1.258 40 Q HN -0.071 nan 8.270 nan 0.000 0.443 41 P HA 0.027 nan 4.420 nan 0.000 0.266 41 P C -0.880 176.361 177.300 -0.099 0.000 1.195 41 P CA 0.387 63.248 63.100 -0.397 0.000 0.768 41 P CB 0.438 31.904 31.700 -0.390 0.000 0.838 42 M N 0.645 120.259 119.600 0.023 0.000 2.572 42 M HA 0.810 5.289 4.480 -0.001 0.000 0.299 42 M C -0.747 175.668 176.300 0.192 0.000 1.205 42 M CA -1.322 54.048 55.300 0.117 0.000 0.876 42 M CB 2.393 35.056 32.600 0.105 0.000 1.728 42 M HN 0.184 nan 8.290 nan 0.000 0.458 43 A N 1.646 124.543 122.820 0.129 0.000 2.406 43 A HA 0.618 4.937 4.320 -0.001 0.000 0.243 43 A C -2.456 175.183 177.584 0.092 0.000 1.082 43 A CA -1.095 50.999 52.037 0.095 0.000 0.786 43 A CB -0.942 18.104 19.000 0.076 0.000 1.029 43 A HN 0.648 nan 8.150 nan 0.000 0.495 44 P HA 0.211 nan 4.420 nan 0.000 0.262 44 P C -0.562 176.943 177.300 0.341 0.000 1.182 44 P CA 0.304 63.500 63.100 0.160 0.000 0.761 44 P CB 0.352 32.045 31.700 -0.012 0.000 0.795 48 I N 0.566 120.897 120.570 -0.398 0.000 3.039 48 I HA 0.483 4.652 4.170 -0.001 0.000 0.270 48 I C 0.898 176.944 176.117 -0.118 0.000 1.150 48 I CA 1.089 62.307 61.300 -0.137 0.000 1.448 48 I CB -0.206 37.729 38.000 -0.109 0.000 1.197 48 I HN 0.608 nan 8.210 nan 0.000 0.450 49 A N 0.199 122.906 122.820 -0.188 0.000 2.529 49 A HA 0.437 4.756 4.320 -0.001 0.000 0.296 49 A C 0.185 177.671 177.584 -0.163 0.000 1.205 49 A CA -0.289 51.680 52.037 -0.114 0.000 0.671 49 A CB 0.267 19.261 19.000 -0.011 0.000 1.301 49 A HN 0.023 nan 8.150 nan 0.000 0.450 50 D N 0.044 120.383 120.400 -0.102 0.000 2.133 50 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 50 D C 0.924 177.110 176.300 -0.190 0.000 0.997 50 D CA 1.994 55.884 54.000 -0.183 0.000 0.840 50 D CB -0.060 40.593 40.800 -0.245 0.000 0.947 50 D HN 0.579 nan 8.370 nan 0.000 0.452 51 H N -1.432 117.698 119.070 0.100 0.000 2.652 51 H HA 0.235 4.790 4.556 -0.001 0.000 0.274 51 H C 0.022 175.505 175.328 0.258 0.000 1.021 51 H CA 0.300 56.465 56.048 0.194 0.000 1.187 51 H CB 0.826 30.679 29.762 0.153 0.000 1.505 51 H HN -0.063 nan 8.280 nan 0.000 0.530 52 T N 1.271 115.956 114.554 0.217 0.000 2.792 52 T HA 0.273 4.622 4.350 -0.001 0.000 0.280 52 T C -0.934 173.731 174.700 -0.059 0.000 0.990 52 T CA -0.533 61.695 62.100 0.213 0.000 0.960 52 T CB 1.239 70.294 68.868 0.312 0.000 0.939 52 T HN 0.124 nan 8.240 nan 0.000 0.439 53 W N 1.855 123.152 121.300 -0.004 0.000 2.785 53 W HA 0.543 5.202 4.660 -0.001 0.000 0.333 53 W C -0.212 176.215 176.519 -0.153 0.000 1.062 53 W CA -0.983 56.320 57.345 -0.070 0.000 1.233 53 W CB 1.403 30.823 29.460 -0.066 0.000 1.413 53 W HN 0.422 nan 8.180 nan 0.000 0.489 54 Q N 3.946 123.724 119.800 -0.037 0.000 2.295 54 Q HA 0.348 4.687 4.340 -0.001 0.000 0.259 54 Q C -0.031 175.911 176.000 -0.097 0.000 0.976 54 Q CA 0.374 56.038 55.803 -0.232 0.000 0.923 54 Q CB 0.538 28.883 28.738 -0.655 0.000 1.185 54 Q HN 0.621 nan 8.270 nan 0.000 0.410 55 I N 1.041 121.556 120.570 -0.091 0.000 4.147 55 I HA 0.567 4.736 4.170 -0.001 0.000 0.329 55 I C 0.678 176.794 176.117 -0.001 0.000 1.424 55 I CA -0.488 60.776 61.300 -0.060 0.000 1.127 55 I CB 0.642 38.577 38.000 -0.108 0.000 1.128 55 I HN 0.536 nan 8.210 nan 0.000 0.417 56 G N 1.833 110.636 108.800 0.004 0.000 3.022 56 G HA2 0.439 4.399 3.960 -0.001 0.000 0.157 56 G HA3 0.439 4.399 3.960 -0.001 0.000 0.157 56 G C 0.191 175.196 174.900 0.175 0.000 1.691 56 G CA 0.741 45.906 45.100 0.107 0.000 1.079 56 G HN 0.405 nan 8.290 nan 0.000 0.549 67 D N 0.539 121.042 120.400 0.171 0.000 2.431 67 D HA 0.322 4.961 4.640 -0.001 0.000 0.213 67 D C -0.529 175.692 176.300 -0.133 0.000 1.130 67 D CA 0.233 54.262 54.000 0.048 0.000 0.834 67 D CB 0.901 41.782 40.800 0.135 0.000 0.985 67 D HN 0.120 nan 8.370 nan 0.000 0.504 68 L N 0.504 121.720 121.223 -0.011 0.000 2.409 68 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 68 L C -0.005 176.913 176.870 0.079 0.000 0.980 68 L CA -0.546 54.244 54.840 -0.083 0.000 0.826 68 L CB 2.428 44.404 42.059 -0.139 0.000 1.268 68 L HN -0.317 nan 8.230 nan 0.000 0.407 69 T N 2.350 116.970 114.554 0.110 0.000 2.884 69 T HA 0.565 4.914 4.350 -0.001 0.000 0.298 69 T C 0.011 174.722 174.700 0.020 0.000 0.998 69 T CA -0.303 61.867 62.100 0.118 0.000 1.124 69 T CB 1.148 70.134 68.868 0.198 0.000 0.931 69 T HN 0.650 nan 8.240 nan 0.000 0.531 70 A N 4.017 126.791 122.820 -0.077 0.000 2.499 70 A HA 0.605 4.924 4.320 -0.001 0.000 0.280 70 A C -0.702 176.781 177.584 -0.168 0.000 1.135 70 A CA -0.699 51.276 52.037 -0.103 0.000 0.744 70 A CB 0.641 19.608 19.000 -0.054 0.000 1.213 70 A HN 0.803 nan 8.150 nan 0.000 0.434 71 L N 2.818 123.896 121.223 -0.241 0.000 2.264 71 L HA 0.451 4.790 4.340 -0.001 0.000 0.289 71 L C -0.496 176.277 176.870 -0.163 0.000 1.044 71 L CA -0.786 53.927 54.840 -0.212 0.000 0.807 71 L CB 1.423 43.314 42.059 -0.281 0.000 1.192 71 L HN 0.667 nan 8.230 nan 0.000 0.425 72 L N 5.200 126.386 121.223 -0.062 0.000 2.275 72 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 72 L C -0.476 176.423 176.870 0.048 0.000 1.046 72 L CA -0.044 54.769 54.840 -0.046 0.000 0.805 72 L CB 1.544 43.580 42.059 -0.038 0.000 1.193 72 L HN 0.248 nan 8.230 nan 0.000 0.426 73 V N 5.492 125.390 119.914 -0.027 0.000 2.384 73 V HA 0.442 4.562 4.120 -0.001 0.000 0.287 73 V C -0.316 175.815 176.094 0.061 0.000 1.020 73 V CA -0.624 61.710 62.300 0.056 0.000 0.850 73 V CB 1.409 33.209 31.823 -0.038 0.000 0.987 73 V HN 0.745 nan 8.190 nan 0.000 0.436 74 Q N 2.728 122.627 119.800 0.165 0.000 2.307 74 Q HA 0.637 4.976 4.340 -0.001 0.000 0.262 74 Q C -0.541 175.549 176.000 0.149 0.000 0.961 74 Q CA -0.390 55.490 55.803 0.129 0.000 0.882 74 Q CB 2.280 31.104 28.738 0.144 0.000 1.264 74 Q HN 0.720 nan 8.270 nan 0.000 0.446 75 T N 2.608 117.192 114.554 0.050 0.000 2.916 75 T HA 0.509 4.858 4.350 -0.001 0.000 0.292 75 T C -2.368 172.346 174.700 0.023 0.000 1.055 75 T CA -1.512 60.581 62.100 -0.012 0.000 1.009 75 T CB 1.606 70.447 68.868 -0.044 0.000 1.118 75 T HN 0.339 nan 8.240 nan 0.000 0.497 79 G N 0.196 108.983 108.800 -0.022 0.000 2.603 79 G HA2 0.413 4.373 3.960 -0.001 0.000 0.686 79 G HA3 0.413 4.373 3.960 -0.001 0.000 0.686 79 G C -0.519 174.355 174.900 -0.043 0.000 1.286 79 G CA -0.456 44.623 45.100 -0.036 0.000 0.871 79 G HN 0.642 nan 8.290 nan 0.000 0.568 80 A N -1.042 121.739 122.820 -0.065 0.000 2.311 80 A HA 0.944 5.263 4.320 -0.001 0.000 0.334 80 A C -0.070 177.431 177.584 -0.137 0.000 1.139 80 A CA -0.165 51.823 52.037 -0.082 0.000 0.830 80 A CB 1.970 20.919 19.000 -0.085 0.000 1.234 80 A HN 1.949 nan 8.150 nan 0.000 0.483 81 V N 1.247 121.051 119.914 -0.184 0.000 2.604 81 V HA 0.512 4.631 4.120 -0.001 0.000 0.305 81 V C -0.916 174.983 176.094 -0.326 0.000 1.043 81 V CA -0.505 61.596 62.300 -0.332 0.000 0.888 81 V CB 1.498 32.981 31.823 -0.568 0.000 0.995 81 V HN 0.802 nan 8.190 nan 0.000 0.429 82 L N 5.574 126.596 121.223 -0.335 0.000 2.313 82 L HA 0.688 5.028 4.340 -0.001 0.000 0.283 82 L C -1.072 175.584 176.870 -0.357 0.000 1.013 82 L CA -0.112 54.555 54.840 -0.287 0.000 0.816 82 L CB 1.459 43.399 42.059 -0.199 0.000 1.236 82 L HN 0.538 nan 8.230 nan 0.000 0.419 83 L N 5.437 126.447 121.223 -0.354 0.000 2.277 83 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 83 L C -0.785 175.995 176.870 -0.150 0.000 1.028 83 L CA -0.351 54.303 54.840 -0.310 0.000 0.835 83 L CB 0.832 42.664 42.059 -0.378 0.000 1.215 83 L HN 0.611 nan 8.230 nan 0.000 0.425 84 D N 2.205 122.576 120.400 -0.048 0.000 10.788 84 D HA -0.118 4.521 4.640 -0.001 0.000 0.346 84 D C 0.648 176.932 176.300 -0.026 0.000 3.133 84 D CA 1.278 55.291 54.000 0.021 0.000 2.671 84 D CB -0.017 40.867 40.800 0.141 0.000 1.209 84 D HN 0.752 nan 8.370 nan 0.000 0.941 85 G N -0.129 108.666 108.800 -0.008 0.000 3.104 85 G HA2 0.574 4.533 3.960 -0.001 0.000 0.237 85 G HA3 0.574 4.533 3.960 -0.001 0.000 0.237 85 G C 0.902 175.800 174.900 -0.004 0.000 1.035 85 G CA 1.161 46.251 45.100 -0.017 0.000 0.844 85 G HN 1.271 nan 8.290 nan 0.000 0.531 86 G N 0.803 109.599 108.800 -0.007 0.000 2.509 86 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 86 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 86 G C 0.405 175.267 174.900 -0.064 0.000 1.169 86 G CA 0.185 45.259 45.100 -0.043 0.000 0.953 86 G HN 0.253 nan 8.290 nan 0.000 0.563 90 Q N 0.436 120.263 119.800 0.045 0.000 2.482 90 Q HA 0.148 4.488 4.340 -0.001 0.000 0.209 90 Q C 1.179 177.204 176.000 0.042 0.000 0.961 90 Q CA 0.733 56.559 55.803 0.038 0.000 0.945 90 Q CB -0.142 28.612 28.738 0.027 0.000 1.012 90 Q HN 0.457 nan 8.270 nan 0.000 0.515 91 M N 0.225 119.854 119.600 0.049 0.000 2.561 91 M HA 0.162 4.641 4.480 -0.001 0.000 0.238 91 M C 1.885 178.236 176.300 0.085 0.000 1.131 91 M CA 0.493 55.841 55.300 0.079 0.000 1.046 91 M CB 0.099 32.748 32.600 0.082 0.000 1.532 91 M HN 0.315 nan 8.290 nan 0.000 0.497 92 A N 0.220 123.070 122.820 0.050 0.000 1.865 92 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 92 A C 2.282 179.877 177.584 0.019 0.000 1.191 92 A CA 2.352 54.405 52.037 0.027 0.000 0.623 92 A CB -0.798 18.215 19.000 0.022 0.000 0.826 92 A HN 0.416 nan 8.150 nan 0.000 0.444 93 S N -1.388 114.333 115.700 0.034 0.000 2.368 93 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 93 S C 1.907 176.525 174.600 0.030 0.000 1.030 93 S CA 1.593 59.807 58.200 0.024 0.000 0.999 93 S CB -0.554 62.664 63.200 0.030 0.000 0.844 93 S HN 0.866 nan 8.310 nan 0.000 0.459 94 H N 1.685 120.745 119.070 -0.016 0.000 2.319 94 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 94 H C 1.828 177.137 175.328 -0.032 0.000 1.092 94 H CA 1.712 57.748 56.048 -0.020 0.000 1.302 94 H CB -0.497 29.259 29.762 -0.010 0.000 1.373 94 H HN 0.276 nan 8.280 nan 0.000 0.497 95 L N -0.633 120.489 121.223 -0.168 0.000 2.046 95 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 95 L C 2.322 179.070 176.870 -0.202 0.000 1.077 95 L CA 0.592 55.301 54.840 -0.219 0.000 0.747 95 L CB -0.443 41.563 42.059 -0.089 0.000 0.896 95 L HN 0.298 nan 8.230 nan 0.000 0.432 96 L N -0.234 120.911 121.223 -0.131 0.000 2.042 96 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 96 L C 2.279 179.072 176.870 -0.130 0.000 1.076 96 L CA 1.733 56.507 54.840 -0.110 0.000 0.749 96 L CB -1.190 40.828 42.059 -0.068 0.000 0.893 96 L HN 0.260 nan 8.230 nan 0.000 0.432 97 D N -0.574 119.742 120.400 -0.140 0.000 2.104 97 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 97 D C 1.946 178.135 176.300 -0.186 0.000 0.994 97 D CA 1.077 54.995 54.000 -0.137 0.000 0.830 97 D CB -0.194 40.545 40.800 -0.102 0.000 0.959 97 D HN 0.259 nan 8.370 nan 0.000 0.452 98 N N -0.029 118.499 118.700 -0.287 0.000 2.188 98 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 98 N C 1.905 177.270 175.510 -0.242 0.000 1.018 98 N CA 0.528 53.412 53.050 -0.277 0.000 0.858 98 N CB -0.227 38.049 38.487 -0.351 0.000 0.989 98 N HN 0.253 nan 8.380 nan 0.000 0.426 99 M N 0.371 119.842 119.600 -0.215 0.000 2.117 99 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 99 M C 2.057 178.250 176.300 -0.178 0.000 1.065 99 M CA 1.430 56.615 55.300 -0.192 0.000 1.114 99 M CB -0.118 32.390 32.600 -0.153 0.000 1.361 99 M HN -0.061 nan 8.290 nan 0.000 0.408 100 K N 0.747 121.057 120.400 -0.151 0.000 2.032 100 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 100 K C 1.807 178.323 176.600 -0.140 0.000 1.048 100 K CA 1.785 57.996 56.287 -0.125 0.000 0.927 100 K CB -0.400 32.041 32.500 -0.099 0.000 0.712 100 K HN 0.274 nan 8.250 nan 0.000 0.441 101 A N 0.756 123.481 122.820 -0.158 0.000 2.024 101 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 101 A C 1.830 179.269 177.584 -0.242 0.000 1.164 101 A CA 1.433 53.366 52.037 -0.172 0.000 0.643 101 A CB -0.398 18.503 19.000 -0.165 0.000 0.806 101 A HN 0.225 nan 8.150 nan 0.000 0.451 102 R N -1.648 118.671 120.500 -0.302 0.000 2.297 102 R HA 0.131 4.470 4.340 -0.001 0.000 0.197 102 R C 1.243 177.383 176.300 -0.267 0.000 0.943 102 R CA 0.816 56.672 56.100 -0.407 0.000 1.038 102 R CB -0.168 29.813 30.300 -0.531 0.000 0.957 102 R HN 0.832 nan 8.270 nan 0.000 0.484 103 G N 0.502 109.191 108.800 -0.185 0.000 2.144 103 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 103 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 103 G C -0.087 174.749 174.900 -0.107 0.000 0.988 103 G CA -0.065 44.960 45.100 -0.125 0.000 0.659 103 G HN 0.118 nan 8.290 nan 0.000 0.522 104 V N 2.567 122.407 119.914 -0.124 0.000 2.328 104 V HA 0.638 4.758 4.120 -0.001 0.000 0.278 104 V C 0.983 177.020 176.094 -0.094 0.000 1.021 104 V CA 0.056 62.292 62.300 -0.105 0.000 0.838 104 V CB 1.057 32.808 31.823 -0.119 0.000 0.999 104 V HN 0.684 nan 8.190 nan 0.000 0.447 105 T N 3.097 117.606 114.554 -0.075 0.000 2.874 105 T HA 0.357 4.706 4.350 -0.001 0.000 0.281 105 T C -1.679 172.982 174.700 -0.064 0.000 0.994 105 T CA -1.815 60.245 62.100 -0.065 0.000 1.015 105 T CB 1.564 70.400 68.868 -0.052 0.000 1.028 105 T HN 0.351 nan 8.240 nan 0.000 0.523 106 P HA -0.113 nan 4.420 nan 0.000 0.216 106 P C 1.626 178.896 177.300 -0.051 0.000 1.154 106 P CA 1.055 64.123 63.100 -0.054 0.000 0.865 106 P CB 0.027 31.701 31.700 -0.044 0.000 0.789 107 R N -0.207 120.267 120.500 -0.045 0.000 2.120 107 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 107 R C 1.512 177.785 176.300 -0.046 0.000 1.123 107 R CA 1.643 57.718 56.100 -0.041 0.000 0.975 107 R CB -0.596 29.683 30.300 -0.034 0.000 0.866 107 R HN 0.108 nan 8.270 nan 0.000 0.446 108 D N 0.233 120.602 120.400 -0.051 0.000 2.269 108 D HA -0.100 4.540 4.640 -0.001 0.000 0.208 108 D C 0.154 176.415 176.300 -0.065 0.000 0.963 108 D CA 0.407 54.375 54.000 -0.054 0.000 0.864 108 D CB -0.078 40.688 40.800 -0.056 0.000 0.936 108 D HN 0.127 nan 8.370 nan 0.000 0.505 109 L N 1.670 122.849 121.223 -0.074 0.000 2.456 109 L HA 0.079 4.418 4.340 -0.001 0.000 0.277 109 L C 1.214 178.031 176.870 -0.088 0.000 1.124 109 L CA 0.303 55.089 54.840 -0.090 0.000 0.880 109 L CB 0.317 42.320 42.059 -0.094 0.000 1.192 109 L HN -0.242 nan 8.230 nan 0.000 0.463 110 R N 3.454 123.894 120.500 -0.101 0.000 2.167 110 R HA 0.310 4.650 4.340 -0.001 0.000 0.201 110 R C -0.717 175.511 176.300 -0.120 0.000 1.024 110 R CA -0.015 56.028 56.100 -0.095 0.000 1.053 110 R CB 0.380 30.628 30.300 -0.086 0.000 0.987 110 R HN 0.477 nan 8.270 nan 0.000 0.493 111 L N 0.665 121.786 121.223 -0.170 0.000 2.455 111 L HA 0.487 4.827 4.340 -0.001 0.000 0.264 111 L C -1.552 175.157 176.870 -0.269 0.000 0.968 111 L CA -0.535 54.172 54.840 -0.223 0.000 0.827 111 L CB 2.091 43.976 42.059 -0.290 0.000 1.317 111 L HN -0.100 nan 8.230 nan 0.000 0.407 112 I N 5.487 125.914 120.570 -0.238 0.000 2.378 112 I HA 0.462 4.631 4.170 -0.001 0.000 0.291 112 I C -0.745 175.192 176.117 -0.301 0.000 0.992 112 I CA -0.489 60.664 61.300 -0.246 0.000 1.154 112 I CB 1.568 39.481 38.000 -0.144 0.000 1.315 112 I HN 0.459 nan 8.210 nan 0.000 0.448 113 L N 6.690 127.658 121.223 -0.424 0.000 2.322 113 L HA 0.666 5.005 4.340 -0.001 0.000 0.269 113 L C -0.790 175.952 176.870 -0.213 0.000 1.012 113 L CA -0.876 53.661 54.840 -0.505 0.000 0.815 113 L CB 2.033 43.354 42.059 -1.229 0.000 1.295 113 L HN 0.404 nan 8.230 nan 0.000 0.438 114 L N 0.106 121.361 121.223 0.053 0.000 2.401 114 L HA 0.371 4.710 4.340 -0.001 0.000 0.266 114 L C 0.858 177.948 176.870 0.368 0.000 0.991 114 L CA -0.377 54.570 54.840 0.178 0.000 0.818 114 L CB 2.307 44.445 42.059 0.131 0.000 1.321 114 L HN 0.806 nan 8.230 nan 0.000 0.413 115 S N 0.328 116.176 115.700 0.247 0.000 2.335 115 S HA -0.029 4.440 4.470 -0.001 0.000 0.216 115 S C 0.460 175.158 174.600 0.164 0.000 1.032 115 S CA 0.734 59.021 58.200 0.145 0.000 1.000 115 S CB -0.303 62.821 63.200 -0.126 0.000 0.928 115 S HN 0.817 nan 8.310 nan 0.000 0.434 116 H N -1.390 117.699 119.070 0.033 0.000 3.037 116 H HA 0.669 5.224 4.556 -0.001 0.000 0.355 116 H C -1.133 174.262 175.328 0.113 0.000 1.263 116 H CA -0.574 55.500 56.048 0.044 0.000 1.129 116 H CB 1.281 31.052 29.762 0.015 0.000 1.861 116 H HN 0.283 nan 8.280 nan 0.000 0.546 117 A N 2.241 125.166 122.820 0.175 0.000 3.105 117 A HA 0.175 4.494 4.320 -0.001 0.000 0.272 117 A C -0.265 177.540 177.584 0.368 0.000 1.466 117 A CA -0.348 51.821 52.037 0.220 0.000 1.101 117 A CB -1.386 17.767 19.000 0.255 0.000 1.065 117 A HN 0.697 nan 8.150 nan 0.000 0.643 118 H N -1.087 118.136 119.070 0.254 0.000 2.488 118 H HA 0.391 4.946 4.556 -0.002 0.000 0.347 118 H C 1.588 176.815 175.328 -0.168 0.000 1.174 118 H CA -0.328 55.864 56.048 0.239 0.000 1.307 118 H CB 1.558 31.626 29.762 0.509 0.000 1.517 118 H HN 0.404 nan 8.280 nan 0.000 0.554 119 A N 1.462 124.213 122.820 -0.115 0.000 1.978 119 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 119 A C 1.617 179.106 177.584 -0.157 0.000 1.170 119 A CA 1.893 53.700 52.037 -0.383 0.000 0.636 119 A CB -0.357 18.619 19.000 -0.040 0.000 0.810 119 A HN 0.873 nan 8.150 nan 0.000 0.448 120 D N -2.271 118.110 120.400 -0.032 0.000 2.340 120 D HA -0.054 4.585 4.640 -0.001 0.000 0.220 120 D C 0.954 176.864 176.300 -0.650 0.000 1.039 120 D CA 0.701 54.599 54.000 -0.170 0.000 0.866 120 D CB -0.397 40.427 40.800 0.040 0.000 0.913 120 D HN 0.651 nan 8.370 nan 0.000 0.523 121 H N -0.390 118.618 119.070 -0.103 0.000 2.916 121 H HA 0.402 4.957 4.556 -0.002 0.000 0.229 121 H C 1.096 176.333 175.328 -0.151 0.000 0.917 121 H CA 0.610 56.561 56.048 -0.161 0.000 1.048 121 H CB 0.540 30.131 29.762 -0.284 0.000 1.417 121 H HN 0.243 nan 8.280 nan 0.000 0.445 122 A N 1.125 123.863 122.820 -0.137 0.000 2.430 122 A HA 0.353 4.672 4.320 -0.001 0.000 0.243 122 A C 2.256 179.673 177.584 -0.278 0.000 1.254 122 A CA 0.648 52.598 52.037 -0.145 0.000 0.914 122 A CB -0.380 18.591 19.000 -0.047 0.000 0.998 122 A HN 0.322 nan 8.150 nan 0.000 0.515 123 G N 2.059 110.634 108.800 -0.374 0.000 2.574 123 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 123 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 123 G C -0.172 174.716 174.900 -0.020 0.000 1.173 123 G CA 1.637 46.565 45.100 -0.287 0.000 0.772 123 G HN 0.532 nan 8.290 nan 0.000 0.585 124 P HA 0.230 nan 4.420 nan 0.000 0.261 124 P C 1.550 178.876 177.300 0.044 0.000 1.352 124 P CA -0.119 63.003 63.100 0.036 0.000 0.891 124 P CB 0.607 32.318 31.700 0.019 0.000 1.383 125 V N 1.231 121.180 119.914 0.058 0.000 2.287 125 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 125 V C 2.788 178.917 176.094 0.058 0.000 1.053 125 V CA 2.475 64.807 62.300 0.053 0.000 1.027 125 V CB -1.513 30.355 31.823 0.075 0.000 0.646 125 V HN 0.152 nan 8.190 nan 0.000 0.447 126 A N -0.381 122.494 122.820 0.092 0.000 1.883 126 A HA -0.323 3.996 4.320 -0.001 0.000 0.217 126 A C 2.301 179.909 177.584 0.040 0.000 1.186 126 A CA 2.294 54.370 52.037 0.065 0.000 0.624 126 A CB -0.581 18.465 19.000 0.077 0.000 0.822 126 A HN 0.657 nan 8.150 nan 0.000 0.444 127 E N -0.254 119.972 120.200 0.044 0.000 2.072 127 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 127 E C 1.953 178.559 176.600 0.010 0.000 0.985 127 E CA 1.026 57.442 56.400 0.027 0.000 0.801 127 E CB -0.231 29.488 29.700 0.031 0.000 0.750 127 E HN 0.619 nan 8.360 nan 0.000 0.452 128 L N 0.701 121.927 121.223 0.006 0.000 2.079 128 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 128 L C 2.623 179.483 176.870 -0.018 0.000 1.081 128 L CA 1.363 56.195 54.840 -0.014 0.000 0.752 128 L CB -0.345 41.699 42.059 -0.024 0.000 0.896 128 L HN 0.084 nan 8.230 nan 0.000 0.433 129 K N -0.188 120.207 120.400 -0.009 0.000 2.097 129 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 129 K C 2.242 178.835 176.600 -0.011 0.000 1.049 129 K CA 1.174 57.454 56.287 -0.012 0.000 0.933 129 K CB -0.120 32.378 32.500 -0.003 0.000 0.717 129 K HN 0.305 nan 8.250 nan 0.000 0.442 130 R N 0.418 120.915 120.500 -0.004 0.000 2.115 130 R HA -0.054 4.285 4.340 -0.001 0.000 0.230 130 R C 1.946 178.240 176.300 -0.010 0.000 1.111 130 R CA 1.072 57.169 56.100 -0.004 0.000 0.976 130 R CB -0.019 30.283 30.300 0.002 0.000 0.870 130 R HN 0.146 nan 8.270 nan 0.000 0.445 131 R N -0.029 120.463 120.500 -0.013 0.000 2.334 131 R HA 0.063 4.403 4.340 -0.001 0.000 0.212 131 R C 0.535 176.819 176.300 -0.027 0.000 0.897 131 R CA 0.534 56.624 56.100 -0.018 0.000 1.056 131 R CB 0.892 31.182 30.300 -0.016 0.000 1.046 131 R HN 0.195 nan 8.270 nan 0.000 0.513 132 T N -5.225 109.311 114.554 -0.030 0.000 2.716 132 T HA 0.372 4.721 4.350 -0.001 0.000 0.286 132 T C 0.923 175.600 174.700 -0.037 0.000 1.052 132 T CA -0.572 61.505 62.100 -0.039 0.000 1.024 132 T CB 1.778 70.616 68.868 -0.050 0.000 1.349 132 T HN -0.028 nan 8.240 nan 0.000 0.525 133 G N -0.257 108.518 108.800 -0.043 0.000 3.026 133 G HA2 0.456 4.415 3.960 -0.001 0.000 0.208 133 G HA3 0.456 4.415 3.960 -0.001 0.000 0.208 133 G C 0.620 175.491 174.900 -0.048 0.000 1.169 133 G CA 0.065 45.140 45.100 -0.041 0.000 0.788 133 G HN 1.156 nan 8.290 nan 0.000 0.533 134 A N 0.507 123.294 122.820 -0.055 0.000 2.440 134 A HA 0.570 4.889 4.320 -0.001 0.000 0.251 134 A C 0.351 177.900 177.584 -0.058 0.000 1.089 134 A CA 0.023 52.018 52.037 -0.069 0.000 0.779 134 A CB 0.509 19.461 19.000 -0.081 0.000 1.022 134 A HN 0.309 nan 8.150 nan 0.000 0.492 135 K N 1.117 121.477 120.400 -0.067 0.000 2.208 135 K HA 0.602 4.921 4.320 -0.001 0.000 0.247 135 K C -1.196 175.363 176.600 -0.070 0.000 0.953 135 K CA -0.762 55.493 56.287 -0.054 0.000 0.837 135 K CB 2.203 34.676 32.500 -0.045 0.000 1.131 135 K HN 0.401 nan 8.250 nan 0.000 0.431 136 V N 1.621 121.508 119.914 -0.046 0.000 2.427 136 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 136 V C -0.487 175.591 176.094 -0.025 0.000 1.034 136 V CA -0.719 61.554 62.300 -0.045 0.000 0.893 136 V CB 1.319 33.136 31.823 -0.011 0.000 0.982 136 V HN 0.887 nan 8.190 nan 0.000 0.452 137 A N 4.171 126.969 122.820 -0.038 0.000 2.318 137 A HA 0.982 5.301 4.320 -0.001 0.000 0.317 137 A C -0.184 177.470 177.584 0.117 0.000 1.159 137 A CA -0.082 51.973 52.037 0.030 0.000 0.799 137 A CB 1.348 20.354 19.000 0.010 0.000 1.194 137 A HN 1.453 nan 8.150 nan 0.000 0.479 138 A N 2.609 125.523 122.820 0.156 0.000 2.609 138 A HA 0.712 5.031 4.320 -0.001 0.000 0.291 138 A C -0.436 177.236 177.584 0.147 0.000 1.096 138 A CA -0.711 51.440 52.037 0.190 0.000 0.684 138 A CB 0.803 19.876 19.000 0.123 0.000 1.282 138 A HN 1.272 nan 8.150 nan 0.000 0.412 139 N N 0.615 119.363 118.700 0.081 0.000 2.354 139 N HA 0.425 5.164 4.740 -0.001 0.000 0.246 139 N C 1.133 176.638 175.510 -0.009 0.000 1.285 139 N CA 0.233 53.291 53.050 0.014 0.000 0.925 139 N CB 0.419 38.708 38.487 -0.330 0.000 1.174 139 N HN 0.928 nan 8.380 nan 0.000 0.478 140 A N -0.105 122.719 122.820 0.007 0.000 1.908 140 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 140 A C 1.908 179.471 177.584 -0.034 0.000 1.181 140 A CA 1.352 53.390 52.037 0.003 0.000 0.627 140 A CB -0.708 18.305 19.000 0.020 0.000 0.818 140 A HN 0.755 nan 8.150 nan 0.000 0.445 141 E N 0.115 120.264 120.200 -0.086 0.000 2.051 141 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 141 E C 2.419 178.986 176.600 -0.056 0.000 0.991 141 E CA 1.451 57.795 56.400 -0.093 0.000 0.799 141 E CB -0.525 29.083 29.700 -0.152 0.000 0.748 141 E HN 0.568 nan 8.360 nan 0.000 0.449 142 S N 1.011 116.676 115.700 -0.058 0.000 2.368 142 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 142 S C 2.086 176.712 174.600 0.042 0.000 1.030 142 S CA 1.084 59.291 58.200 0.012 0.000 0.999 142 S CB -0.198 63.019 63.200 0.028 0.000 0.844 142 S HN 0.399 nan 8.310 nan 0.000 0.459 143 A N 1.095 123.932 122.820 0.028 0.000 1.877 143 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 143 A C 2.349 179.947 177.584 0.023 0.000 1.186 143 A CA 1.584 53.642 52.037 0.034 0.000 0.620 143 A CB -0.951 18.067 19.000 0.030 0.000 0.822 143 A HN 0.343 nan 8.150 nan 0.000 0.443 144 V N -0.461 119.457 119.914 0.007 0.000 2.343 144 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 144 V C 2.494 178.590 176.094 0.003 0.000 1.051 144 V CA 1.974 64.272 62.300 -0.003 0.000 1.036 144 V CB -0.642 31.170 31.823 -0.018 0.000 0.654 144 V HN 0.585 nan 8.190 nan 0.000 0.451 145 L N -0.503 120.733 121.223 0.023 0.000 2.056 145 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 145 L C 2.146 179.053 176.870 0.063 0.000 1.078 145 L CA 1.741 56.612 54.840 0.053 0.000 0.749 145 L CB -0.620 41.496 42.059 0.095 0.000 0.901 145 L HN 0.282 nan 8.230 nan 0.000 0.433 146 L N -0.021 121.258 121.223 0.093 0.000 2.046 146 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 146 L C 2.460 179.324 176.870 -0.009 0.000 1.077 146 L CA 2.055 56.959 54.840 0.107 0.000 0.747 146 L CB -0.953 41.190 42.059 0.140 0.000 0.896 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 A N 0.146 122.962 122.820 -0.006 0.000 2.070 147 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 147 A C 2.168 179.716 177.584 -0.060 0.000 1.159 147 A CA 1.498 53.519 52.037 -0.026 0.000 0.656 147 A CB -0.659 18.334 19.000 -0.011 0.000 0.800 147 A HN 0.676 nan 8.150 nan 0.000 0.453 148 R N -1.202 119.253 120.500 -0.074 0.000 2.427 148 R HA 0.360 4.699 4.340 -0.001 0.000 0.262 148 R C 0.911 177.104 176.300 -0.179 0.000 0.943 148 R CA 0.521 56.565 56.100 -0.093 0.000 1.081 148 R CB -0.726 29.540 30.300 -0.057 0.000 1.166 148 R HN 0.597 nan 8.270 nan 0.000 0.534 149 G N 0.800 109.410 108.800 -0.316 0.000 2.283 149 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.280 149 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.280 149 G C 0.888 175.327 174.900 -0.768 0.000 1.029 149 G CA 0.390 45.051 45.100 -0.733 0.000 0.840 149 G HN 0.982 nan 8.290 nan 0.000 0.505 150 G N -1.679 106.928 108.800 -0.320 0.000 2.175 150 G HA2 0.007 3.966 3.960 -0.001 0.000 0.265 150 G HA3 0.007 3.966 3.960 -0.001 0.000 0.265 150 G C 1.002 175.934 174.900 0.053 0.000 0.979 150 G CA 1.519 46.664 45.100 0.075 0.000 0.663 150 G HN 2.445 nan 8.290 nan 0.000 0.533 151 S N -0.515 115.164 115.700 -0.035 0.000 2.600 151 S HA 0.425 4.895 4.470 -0.001 0.000 0.265 151 S C 0.554 175.159 174.600 0.009 0.000 1.325 151 S CA 0.858 59.052 58.200 -0.010 0.000 1.002 151 S CB 1.340 64.518 63.200 -0.036 0.000 0.921 151 S HN 1.433 nan 8.310 nan 0.000 0.554 152 D N -0.095 120.310 120.400 0.008 0.000 2.686 152 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 152 D C -0.552 175.748 176.300 -0.000 0.000 1.160 152 D CA 1.170 55.167 54.000 -0.004 0.000 0.645 152 D CB -1.734 39.053 40.800 -0.021 0.000 1.039 152 D HN 0.813 nan 8.370 nan 0.000 0.423 153 D N -0.758 119.667 120.400 0.041 0.000 2.399 153 D HA 0.111 4.750 4.640 -0.001 0.000 0.241 153 D C 1.894 178.151 176.300 -0.073 0.000 1.133 153 D CA -0.343 53.696 54.000 0.065 0.000 0.890 153 D CB 0.553 41.473 40.800 0.200 0.000 1.201 153 D HN 0.219 nan 8.370 nan 0.000 0.432 154 L N 2.420 123.528 121.223 -0.191 0.000 2.127 154 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 154 L C 1.430 177.875 176.870 -0.707 0.000 1.089 154 L CA 1.002 55.559 54.840 -0.471 0.000 0.757 154 L CB -0.475 41.217 42.059 -0.613 0.000 0.899 154 L HN 0.633 nan 8.230 nan 0.000 0.434 155 H N -2.953 115.901 119.070 -0.361 0.000 2.800 155 H HA 0.146 4.701 4.556 -0.001 0.000 0.257 155 H C 1.118 176.202 175.328 -0.405 0.000 0.967 155 H CA 0.284 55.990 56.048 -0.569 0.000 1.192 155 H CB 0.531 29.561 29.762 -1.222 0.000 1.441 155 H HN 0.190 nan 8.280 nan 0.000 0.461 156 F N 1.418 121.403 119.950 0.058 0.000 2.653 156 F HA 0.374 4.900 4.527 -0.002 0.000 0.304 156 F C 1.550 177.354 175.800 0.005 0.000 1.092 156 F CA 0.272 58.295 58.000 0.039 0.000 1.279 156 F CB 0.131 39.129 39.000 -0.004 0.000 1.044 156 F HN 0.148 nan 8.300 nan 0.000 0.564 161 G N 1.159 109.985 108.800 0.043 0.000 2.471 161 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.219 161 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.219 161 G C 1.201 176.067 174.900 -0.057 0.000 1.125 161 G CA 0.524 45.633 45.100 0.015 0.000 0.775 161 G HN 0.445 nan 8.290 nan 0.000 0.548 162 I N -1.482 119.025 120.570 -0.104 0.000 3.424 162 I HA 0.343 4.512 4.170 -0.001 0.000 0.339 162 I C -0.338 175.794 176.117 0.024 0.000 1.549 162 I CA -0.652 60.506 61.300 -0.236 0.000 1.049 162 I CB 0.254 37.905 38.000 -0.581 0.000 1.439 162 I HN -0.315 nan 8.210 nan 0.000 0.500 163 T N 2.579 117.165 114.554 0.054 0.000 2.930 163 T HA 0.279 4.628 4.350 -0.001 0.000 0.306 163 T C -0.474 174.322 174.700 0.160 0.000 1.045 163 T CA 0.711 62.845 62.100 0.055 0.000 1.134 163 T CB 0.276 69.147 68.868 0.006 0.000 0.961 163 T HN 0.543 nan 8.240 nan 0.000 0.545 164 Y N 0.489 120.813 120.300 0.041 0.000 2.677 164 Y HA 0.675 5.224 4.550 -0.001 0.000 0.334 164 Y C -3.190 172.738 175.900 0.046 0.000 1.154 164 Y CA -3.584 54.549 58.100 0.054 0.000 1.070 164 Y CB -0.085 38.418 38.460 0.072 0.000 1.294 164 Y HN 0.319 nan 8.280 nan 0.000 0.475 165 P HA 0.133 nan 4.420 nan 0.000 0.262 165 P C -2.429 174.846 177.300 -0.040 0.000 1.199 165 P CA -0.442 62.686 63.100 0.047 0.000 0.763 165 P CB 0.344 32.109 31.700 0.108 0.000 0.790 169 N N 0.520 119.231 118.700 0.019 0.000 2.456 169 N HA 0.575 5.315 4.740 -0.001 0.000 0.288 169 N C 0.050 175.572 175.510 0.020 0.000 1.059 169 N CA -0.054 53.005 53.050 0.016 0.000 0.946 169 N CB 1.816 40.308 38.487 0.008 0.000 1.150 169 N HN 1.006 nan 8.380 nan 0.000 0.479 170 A N 1.086 123.921 122.820 0.024 0.000 2.401 170 A HA 0.098 4.417 4.320 -0.001 0.000 0.259 170 A C 0.380 177.974 177.584 0.018 0.000 1.103 170 A CA -0.242 51.810 52.037 0.026 0.000 0.789 170 A CB 0.269 19.292 19.000 0.038 0.000 1.035 170 A HN 0.775 nan 8.150 nan 0.000 0.491 171 D N 0.296 120.703 120.400 0.012 0.000 2.346 171 D HA 0.057 4.696 4.640 -0.001 0.000 0.206 171 D C 0.609 176.918 176.300 0.015 0.000 1.001 171 D CA 0.782 54.786 54.000 0.007 0.000 0.871 171 D CB 0.427 41.224 40.800 -0.005 0.000 0.943 171 D HN 0.600 nan 8.370 nan 0.000 0.518 172 R N 0.853 121.369 120.500 0.026 0.000 2.548 172 R HA 0.278 4.617 4.340 -0.001 0.000 0.280 172 R C -1.685 174.654 176.300 0.065 0.000 1.061 172 R CA -0.541 55.583 56.100 0.040 0.000 0.915 172 R CB 1.662 31.984 30.300 0.037 0.000 1.210 172 R HN -0.232 nan 8.270 nan 0.000 0.442 173 I N 5.933 126.545 120.570 0.070 0.000 2.331 173 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 173 I C 0.411 176.601 176.117 0.122 0.000 0.998 173 I CA -0.600 60.755 61.300 0.092 0.000 1.267 173 I CB 1.359 39.402 38.000 0.072 0.000 1.386 173 I HN 0.439 nan 8.210 nan 0.000 0.476 174 V N 5.147 125.167 119.914 0.178 0.000 2.630 174 V HA 0.627 4.746 4.120 -0.001 0.000 0.305 174 V C 0.084 176.330 176.094 0.253 0.000 1.046 174 V CA -0.866 61.560 62.300 0.209 0.000 0.934 174 V CB 2.157 34.155 31.823 0.292 0.000 1.003 174 V HN 0.546 nan 8.190 nan 0.000 0.451 175 M N 1.936 121.610 119.600 0.123 0.000 2.471 175 M HA 0.446 4.925 4.480 -0.001 0.000 0.309 175 M C -0.242 175.829 176.300 -0.381 0.000 1.186 175 M CA -0.436 54.854 55.300 -0.015 0.000 1.008 175 M CB 1.092 33.654 32.600 -0.063 0.000 1.551 175 M HN 0.936 nan 8.290 nan 0.000 0.477 176 D N 0.533 120.306 120.400 -1.045 0.000 2.450 176 D HA 0.296 4.935 4.640 -0.001 0.000 0.247 176 D C 1.140 177.088 176.300 -0.588 0.000 1.162 176 D CA 1.818 55.004 54.000 -1.358 0.000 0.879 176 D CB 0.467 40.444 40.800 -1.372 0.000 1.163 176 D HN 0.810 nan 8.370 nan 0.000 0.472 177 G N 3.238 111.748 108.800 -0.484 0.000 2.179 177 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 177 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 177 G C 0.433 175.208 174.900 -0.207 0.000 0.977 177 G CA 0.431 45.327 45.100 -0.341 0.000 0.641 177 G HN 0.644 nan 8.290 nan 0.000 0.533 178 E N 0.429 120.535 120.200 -0.157 0.000 2.373 178 E HA 0.455 4.804 4.350 -0.001 0.000 0.267 178 E C 0.844 177.481 176.600 0.061 0.000 1.032 178 E CA -0.032 56.350 56.400 -0.030 0.000 0.889 178 E CB 0.996 30.706 29.700 0.017 0.000 0.984 178 E HN 0.870 nan 8.360 nan 0.000 0.425 179 V N 2.382 122.355 119.914 0.098 0.000 2.630 179 V HA 0.606 4.725 4.120 -0.001 0.000 0.305 179 V C -0.286 175.929 176.094 0.202 0.000 1.046 179 V CA -0.686 61.718 62.300 0.174 0.000 0.934 179 V CB 1.313 33.207 31.823 0.119 0.000 1.003 179 V HN 0.582 nan 8.190 nan 0.000 0.451 180 I N 3.121 123.858 120.570 0.279 0.000 2.439 180 I HA 0.384 4.553 4.170 -0.001 0.000 0.283 180 I C -0.107 176.155 176.117 0.243 0.000 1.023 180 I CA -0.212 61.214 61.300 0.210 0.000 1.100 180 I CB 2.094 40.186 38.000 0.154 0.000 1.238 180 I HN 0.687 nan 8.210 nan 0.000 0.445 181 T N 5.812 120.454 114.554 0.146 0.000 2.767 181 T HA 0.464 4.813 4.350 -0.001 0.000 0.288 181 T C -0.146 174.612 174.700 0.095 0.000 0.963 181 T CA -0.379 61.788 62.100 0.111 0.000 1.019 181 T CB 1.450 70.351 68.868 0.055 0.000 0.923 181 T HN 0.181 nan 8.240 nan 0.000 0.468 182 V N 2.792 122.776 119.914 0.117 0.000 2.407 182 V HA 0.584 4.703 4.120 -0.001 0.000 0.291 182 V C 0.997 177.100 176.094 0.015 0.000 1.018 182 V CA -0.768 61.574 62.300 0.069 0.000 0.842 182 V CB 1.231 33.107 31.823 0.087 0.000 0.996 182 V HN 1.155 nan 8.190 nan 0.000 0.426 183 G N 3.761 112.556 108.800 -0.008 0.000 2.421 183 G HA2 0.025 3.984 3.960 -0.001 0.000 0.300 183 G HA3 0.025 3.984 3.960 -0.001 0.000 0.300 183 G C 1.273 176.138 174.900 -0.059 0.000 0.974 183 G CA 0.938 46.020 45.100 -0.031 0.000 1.062 183 G HN 2.324 nan 8.290 nan 0.000 0.514 184 G N -1.453 107.321 108.800 -0.044 0.000 2.184 184 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 184 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 184 G C 0.501 175.340 174.900 -0.100 0.000 0.975 184 G CA 0.491 45.557 45.100 -0.056 0.000 0.642 184 G HN 1.347 nan 8.290 nan 0.000 0.536 185 I N 1.533 122.010 120.570 -0.155 0.000 2.337 185 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 185 I C 0.373 176.291 176.117 -0.332 0.000 1.046 185 I CA -0.714 60.412 61.300 -0.291 0.000 1.324 185 I CB 1.434 39.186 38.000 -0.414 0.000 1.409 185 I HN -0.140 nan 8.210 nan 0.000 0.494 186 V N 7.543 127.293 119.914 -0.273 0.000 2.350 186 V HA 0.316 4.435 4.120 -0.001 0.000 0.276 186 V C -0.264 175.743 176.094 -0.146 0.000 1.028 186 V CA -0.402 61.831 62.300 -0.111 0.000 0.860 186 V CB 0.688 32.513 31.823 0.002 0.000 0.990 186 V HN 0.358 nan 8.190 nan 0.000 0.453 187 F N 2.236 122.298 119.950 0.187 0.000 2.415 187 F HA 0.552 5.078 4.527 -0.002 0.000 0.348 187 F C 0.799 176.866 175.800 0.445 0.000 1.119 187 F CA -0.373 57.836 58.000 0.349 0.000 1.069 187 F CB 1.756 40.853 39.000 0.161 0.000 1.124 187 F HN 0.328 nan 8.300 nan 0.000 0.472 188 T N 2.800 117.729 114.554 0.624 0.000 2.779 188 T HA 0.645 4.994 4.350 -0.001 0.000 0.280 188 T C -0.197 174.559 174.700 0.094 0.000 0.987 188 T CA -0.654 61.621 62.100 0.291 0.000 0.966 188 T CB 1.372 70.302 68.868 0.103 0.000 0.933 188 T HN 0.690 nan 8.240 nan 0.000 0.442 189 A N 3.510 126.151 122.820 -0.300 0.000 2.366 189 A HA 0.501 4.820 4.320 -0.001 0.000 0.272 189 A C -0.212 177.046 177.584 -0.542 0.000 1.135 189 A CA -0.506 51.096 52.037 -0.726 0.000 0.804 189 A CB 0.137 18.738 19.000 -0.665 0.000 1.064 189 A HN 0.957 nan 8.150 nan 0.000 0.499 190 H N 2.939 121.872 119.070 -0.229 0.000 2.860 190 H HA 0.265 4.820 4.556 -0.001 0.000 0.312 190 H C -1.180 174.185 175.328 0.062 0.000 0.995 190 H CA -0.600 55.399 56.048 -0.082 0.000 1.311 190 H CB 0.741 30.473 29.762 -0.050 0.000 1.478 190 H HN 0.524 nan 8.280 nan 0.000 0.508 191 F N 4.460 124.352 119.950 -0.098 0.000 2.529 191 F HA 0.113 4.639 4.527 -0.002 0.000 0.365 191 F C 0.968 176.719 175.800 -0.080 0.000 1.102 191 F CA -0.234 57.706 58.000 -0.100 0.000 1.271 191 F CB 0.270 39.218 39.000 -0.087 0.000 1.120 191 F HN 0.513 nan 8.300 nan 0.000 0.579 195 G N 0.538 109.160 108.800 -0.296 0.000 4.259 195 G HA2 0.095 4.054 3.960 -0.001 0.000 0.131 195 G HA3 0.095 4.054 3.960 -0.001 0.000 0.131 195 G C 0.965 175.694 174.900 -0.285 0.000 2.033 195 G CA 1.131 45.750 45.100 -0.802 0.000 0.934 195 G HN 1.651 nan 8.290 nan 0.000 0.285 196 H N 1.901 120.770 119.070 -0.335 0.000 2.319 196 H HA 0.090 4.645 4.556 -0.002 0.000 0.297 196 H C 1.477 176.896 175.328 0.152 0.000 1.097 196 H CA 2.946 59.044 56.048 0.083 0.000 1.285 196 H CB -0.022 29.668 29.762 -0.119 0.000 1.368 196 H HN 0.658 nan 8.280 nan 0.000 0.495 197 T N -4.798 109.736 114.554 -0.033 0.000 2.906 197 T HA 0.292 4.641 4.350 -0.001 0.000 0.295 197 T C -2.092 172.617 174.700 0.015 0.000 1.075 197 T CA -1.857 60.235 62.100 -0.013 0.000 1.005 197 T CB 2.147 70.956 68.868 -0.099 0.000 1.136 197 T HN -0.184 nan 8.240 nan 0.000 0.498 198 P HA 0.036 nan 4.420 nan 0.000 0.216 198 P C 1.415 178.627 177.300 -0.146 0.000 1.150 198 P CA 1.265 64.293 63.100 -0.121 0.000 0.843 198 P CB -0.213 31.334 31.700 -0.255 0.000 0.787 199 G N -1.649 107.063 108.800 -0.147 0.000 3.284 199 G HA2 0.021 3.980 3.960 -0.001 0.000 0.236 199 G HA3 0.021 3.980 3.960 -0.001 0.000 0.236 199 G C 0.209 174.984 174.900 -0.209 0.000 1.158 199 G CA -0.026 44.936 45.100 -0.230 0.000 0.774 199 G HN 0.135 nan 8.290 nan 0.000 0.545 200 S N 0.926 116.549 115.700 -0.129 0.000 2.563 200 S HA 0.327 4.796 4.470 -0.001 0.000 0.294 200 S C 0.199 174.725 174.600 -0.123 0.000 1.279 200 S CA 0.446 58.602 58.200 -0.073 0.000 1.069 200 S CB 0.682 63.831 63.200 -0.086 0.000 0.828 200 S HN 0.255 nan 8.310 nan 0.000 0.497 201 T N 2.774 117.284 114.554 -0.073 0.000 2.886 201 T HA 0.611 4.960 4.350 -0.001 0.000 0.292 201 T C -0.302 174.344 174.700 -0.089 0.000 1.012 201 T CA -0.560 61.464 62.100 -0.127 0.000 0.982 201 T CB 1.665 70.386 68.868 -0.244 0.000 1.018 201 T HN 0.653 nan 8.240 nan 0.000 0.451 202 A N 2.453 125.234 122.820 -0.066 0.000 2.309 202 A HA 0.692 5.011 4.320 -0.001 0.000 0.298 202 A C -1.233 176.379 177.584 0.046 0.000 1.165 202 A CA -0.650 51.399 52.037 0.021 0.000 0.821 202 A CB 0.382 19.393 19.000 0.018 0.000 1.102 202 A HN 0.865 nan 8.150 nan 0.000 0.500 203 W N 1.166 122.702 121.300 0.393 0.000 2.529 203 W HA 0.534 5.193 4.660 -0.002 0.000 0.321 203 W C 0.244 177.153 176.519 0.651 0.000 1.047 203 W CA -0.091 57.595 57.345 0.569 0.000 1.216 203 W CB 2.334 32.152 29.460 0.597 0.000 1.357 203 W HN 0.803 nan 8.180 nan 0.000 0.489 204 T N 0.282 115.363 114.554 0.877 0.000 2.863 204 T HA 0.821 5.170 4.350 -0.001 0.000 0.285 204 T C -1.122 173.989 174.700 0.684 0.000 1.009 204 T CA -0.713 61.726 62.100 0.565 0.000 0.989 204 T CB 1.343 70.400 68.868 0.316 0.000 1.004 204 T HN 0.585 nan 8.240 nan 0.000 0.455 205 W N -0.229 121.154 121.300 0.137 0.000 3.066 205 W HA 0.659 5.319 4.660 -0.001 0.000 0.330 205 W C -1.767 174.725 176.519 -0.045 0.000 1.253 205 W CA -1.138 56.168 57.345 -0.065 0.000 1.187 205 W CB 0.634 29.852 29.460 -0.404 0.000 1.434 205 W HN 0.622 nan 8.180 nan 0.000 0.572 206 T N 2.585 117.180 114.554 0.067 0.000 2.772 206 T HA 0.230 4.579 4.350 -0.001 0.000 0.288 206 T C -0.972 173.774 174.700 0.077 0.000 0.994 206 T CA -0.176 61.922 62.100 -0.003 0.000 0.951 206 T CB 1.066 69.940 68.868 0.011 0.000 0.933 206 T HN 0.468 nan 8.240 nan 0.000 0.447 207 D N 1.588 122.028 120.400 0.065 0.000 2.595 207 D HA 0.613 5.252 4.640 -0.001 0.000 0.268 207 D C 0.035 176.396 176.300 0.101 0.000 1.181 207 D CA -0.224 53.875 54.000 0.167 0.000 1.085 207 D CB 1.736 42.665 40.800 0.216 0.000 1.186 207 D HN 0.561 nan 8.370 nan 0.000 0.621 208 T N -1.872 112.751 114.554 0.114 0.000 2.906 208 T HA 0.837 5.186 4.350 -0.001 0.000 0.295 208 T C -0.469 174.238 174.700 0.011 0.000 1.075 208 T CA -0.919 61.213 62.100 0.053 0.000 1.005 208 T CB 1.901 70.805 68.868 0.061 0.000 1.136 208 T HN 0.361 nan 8.240 nan 0.000 0.498 209 R N 1.338 121.836 120.500 -0.004 0.000 2.515 209 R HA 0.453 4.792 4.340 -0.001 0.000 0.278 209 R C -0.716 175.575 176.300 -0.014 0.000 1.107 209 R CA -0.879 55.209 56.100 -0.020 0.000 0.945 209 R CB 1.231 31.516 30.300 -0.026 0.000 1.219 209 R HN 0.844 nan 8.270 nan 0.000 0.434 210 N N 1.308 119.998 118.700 -0.016 0.000 2.754 210 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 210 N C 0.619 176.126 175.510 -0.004 0.000 1.093 210 N CA 1.458 54.502 53.050 -0.010 0.000 0.699 210 N CB -1.048 37.432 38.487 -0.011 0.000 1.016 210 N HN 1.148 nan 8.380 nan 0.000 0.552 211 G N -1.298 107.502 108.800 -0.000 0.000 2.175 211 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.265 211 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.265 211 G C -0.005 174.900 174.900 0.008 0.000 0.979 211 G CA 1.083 46.187 45.100 0.007 0.000 0.663 211 G HN 0.441 nan 8.290 nan 0.000 0.533 212 K N 0.995 121.397 120.400 0.005 0.000 2.159 212 K HA 0.455 4.774 4.320 -0.001 0.000 0.266 212 K C -2.455 174.149 176.600 0.007 0.000 0.975 212 K CA -2.091 54.199 56.287 0.004 0.000 0.865 212 K CB 2.133 34.632 32.500 -0.002 0.000 1.087 212 K HN 0.071 nan 8.250 nan 0.000 0.446 213 P HA 0.071 nan 4.420 nan 0.000 0.268 213 P C -0.496 176.800 177.300 -0.006 0.000 1.205 213 P CA -0.287 62.817 63.100 0.007 0.000 0.771 213 P CB 0.578 32.282 31.700 0.006 0.000 0.858 214 V N 5.008 124.913 119.914 -0.014 0.000 2.409 214 V HA 0.294 4.414 4.120 -0.001 0.000 0.290 214 V C 0.591 176.633 176.094 -0.087 0.000 1.017 214 V CA -0.637 61.639 62.300 -0.040 0.000 0.841 214 V CB 1.239 33.041 31.823 -0.036 0.000 1.003 214 V HN 0.413 nan 8.190 nan 0.000 0.426 215 R N 5.033 125.479 120.500 -0.090 0.000 2.248 215 R HA 0.506 4.846 4.340 -0.001 0.000 0.337 215 R C -0.578 175.598 176.300 -0.207 0.000 1.106 215 R CA -0.106 55.917 56.100 -0.128 0.000 0.959 215 R CB 0.588 30.848 30.300 -0.068 0.000 1.075 215 R HN 0.602 nan 8.270 nan 0.000 0.480 216 I N 2.275 122.595 120.570 -0.416 0.000 2.342 216 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 216 I C 0.281 176.081 176.117 -0.529 0.000 1.010 216 I CA -0.316 60.637 61.300 -0.578 0.000 1.308 216 I CB 1.575 38.932 38.000 -1.072 0.000 1.400 216 I HN 0.569 nan 8.210 nan 0.000 0.488 217 A N 6.708 129.371 122.820 -0.261 0.000 2.285 217 A HA 0.361 4.681 4.320 -0.001 0.000 0.310 217 A C -1.094 176.513 177.584 0.038 0.000 1.266 217 A CA -0.354 51.626 52.037 -0.096 0.000 0.832 217 A CB 0.316 19.283 19.000 -0.055 0.000 1.163 217 A HN 0.595 nan 8.150 nan 0.000 0.499 218 Y N 3.303 123.626 120.300 0.038 0.000 2.676 218 Y HA 0.524 5.073 4.550 -0.001 0.000 0.338 218 Y C 0.348 176.355 175.900 0.178 0.000 1.057 218 Y CA -1.253 56.943 58.100 0.161 0.000 1.314 218 Y CB 0.143 38.860 38.460 0.427 0.000 1.164 218 Y HN 0.777 nan 8.280 nan 0.000 0.509 219 A N 4.593 127.370 122.820 -0.073 0.000 2.309 219 A HA 0.352 4.671 4.320 -0.001 0.000 0.298 219 A C -0.084 177.400 177.584 -0.167 0.000 1.165 219 A CA -0.653 51.356 52.037 -0.048 0.000 0.821 219 A CB 0.268 19.343 19.000 0.125 0.000 1.102 219 A HN 0.709 nan 8.150 nan 0.000 0.500 220 D N 1.168 121.509 120.400 -0.098 0.000 2.384 220 D HA 0.262 4.901 4.640 -0.001 0.000 0.244 220 D C 0.476 176.792 176.300 0.027 0.000 1.251 220 D CA 0.304 54.241 54.000 -0.104 0.000 0.961 220 D CB 0.644 41.422 40.800 -0.036 0.000 1.116 220 D HN 0.421 nan 8.370 nan 0.000 0.484 221 S N 0.142 115.819 115.700 -0.039 0.000 2.563 221 S HA 0.102 4.571 4.470 -0.001 0.000 0.284 221 S C 0.777 175.371 174.600 -0.011 0.000 1.331 221 S CA -0.100 58.072 58.200 -0.046 0.000 1.047 221 S CB 0.351 63.295 63.200 -0.428 0.000 0.859 221 S HN 0.380 nan 8.310 nan 0.000 0.514 222 L N 1.611 122.893 121.223 0.098 0.000 3.229 222 L HA 0.158 4.497 4.340 -0.001 0.000 0.286 222 L C 0.701 177.783 176.870 0.352 0.000 1.239 222 L CA -0.166 54.775 54.840 0.168 0.000 1.035 222 L CB 0.304 42.409 42.059 0.077 0.000 1.408 222 L HN 0.678 nan 8.230 nan 0.000 0.593 223 S N -0.040 115.814 115.700 0.257 0.000 2.614 223 S HA 0.794 5.264 4.470 -0.001 0.000 0.265 223 S C 0.014 174.763 174.600 0.248 0.000 1.303 223 S CA -0.140 58.201 58.200 0.235 0.000 1.000 223 S CB 2.318 65.608 63.200 0.149 0.000 0.935 223 S HN 0.166 nan 8.310 nan 0.000 0.551 227 G N 0.750 109.585 108.800 0.059 0.000 2.189 227 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 227 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 227 G C 0.185 175.178 174.900 0.156 0.000 0.975 227 G CA -0.038 45.138 45.100 0.127 0.000 0.644 227 G HN 0.474 nan 8.290 nan 0.000 0.537 228 Y N 0.758 120.958 120.300 -0.167 0.000 2.497 228 Y HA 0.350 4.899 4.550 -0.001 0.000 0.334 228 Y C 1.086 176.910 175.900 -0.127 0.000 1.199 228 Y CA -0.899 57.047 58.100 -0.255 0.000 1.425 228 Y CB 0.489 38.663 38.460 -0.477 0.000 1.291 228 Y HN 0.362 nan 8.280 nan 0.000 0.562 229 Q N 3.484 123.349 119.800 0.108 0.000 2.296 229 Q HA 0.190 4.529 4.340 -0.001 0.000 0.263 229 Q C -0.040 175.990 176.000 0.050 0.000 1.026 229 Q CA -0.077 55.758 55.803 0.053 0.000 0.912 229 Q CB 0.372 29.139 28.738 0.048 0.000 1.198 229 Q HN 0.867 nan 8.270 nan 0.000 0.407 230 L N 2.614 123.823 121.223 -0.023 0.000 2.145 230 L HA 0.043 4.382 4.340 -0.001 0.000 0.201 230 L C 0.588 177.450 176.870 -0.014 0.000 1.075 230 L CA 0.560 55.370 54.840 -0.050 0.000 0.773 230 L CB -0.006 41.919 42.059 -0.224 0.000 0.936 230 L HN 0.610 nan 8.230 nan 0.000 0.451 231 Q N 0.412 120.196 119.800 -0.026 0.000 2.256 231 Q HA 0.366 4.705 4.340 -0.001 0.000 0.254 231 Q C 0.625 176.632 176.000 0.011 0.000 0.916 231 Q CA 0.213 56.015 55.803 -0.002 0.000 0.932 231 Q CB 1.283 30.011 28.738 -0.017 0.000 1.207 231 Q HN 0.363 nan 8.270 nan 0.000 0.426 232 G N 2.820 111.634 108.800 0.023 0.000 2.305 232 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.287 232 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.287 232 G C -0.151 174.759 174.900 0.018 0.000 1.036 232 G CA 0.095 45.207 45.100 0.020 0.000 0.887 232 G HN 0.630 nan 8.290 nan 0.000 0.505 233 N N 0.591 119.310 118.700 0.030 0.000 2.411 233 N HA 0.265 5.004 4.740 -0.001 0.000 0.259 233 N C -0.311 175.213 175.510 0.023 0.000 1.103 233 N CA -1.766 51.304 53.050 0.034 0.000 0.954 233 N CB 1.417 39.947 38.487 0.072 0.000 1.085 233 N HN 0.106 nan 8.380 nan 0.000 0.485 234 P HA -0.071 nan 4.420 nan 0.000 0.218 234 P C 0.876 178.158 177.300 -0.030 0.000 1.149 234 P CA 0.898 63.987 63.100 -0.018 0.000 0.817 234 P CB 0.476 32.161 31.700 -0.024 0.000 0.785 235 R N -1.991 118.485 120.500 -0.040 0.000 2.276 235 R HA 0.018 4.357 4.340 -0.001 0.000 0.203 235 R C 0.300 176.583 176.300 -0.028 0.000 1.017 235 R CA 0.549 56.604 56.100 -0.076 0.000 1.010 235 R CB -0.539 29.673 30.300 -0.147 0.000 0.900 235 R HN 0.263 nan 8.270 nan 0.000 0.469 236 Y N 0.079 120.317 120.300 -0.105 0.000 2.542 236 Y HA 0.318 4.867 4.550 -0.001 0.000 0.316 236 Y C -2.246 173.629 175.900 -0.041 0.000 1.107 236 Y CA -3.464 54.599 58.100 -0.062 0.000 1.233 236 Y CB 1.244 39.695 38.460 -0.015 0.000 1.111 236 Y HN -0.116 nan 8.280 nan 0.000 0.613 237 P HA -0.097 nan 4.420 nan 0.000 0.218 237 P C 0.712 178.016 177.300 0.006 0.000 1.149 237 P CA 1.710 64.787 63.100 -0.038 0.000 0.817 237 P CB 0.297 31.852 31.700 -0.242 0.000 0.785 238 H N -1.521 117.696 119.070 0.244 0.000 2.537 238 H HA 0.204 4.759 4.556 -0.002 0.000 0.295 238 H C 1.667 177.035 175.328 0.068 0.000 1.054 238 H CA -0.400 55.747 56.048 0.165 0.000 1.156 238 H CB -0.774 29.089 29.762 0.168 0.000 1.468 238 H HN 0.116 nan 8.280 nan 0.000 0.551 239 L N 0.203 121.361 121.223 -0.108 0.000 1.990 239 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 239 L C 1.822 178.676 176.870 -0.028 0.000 1.072 239 L CA 1.576 56.067 54.840 -0.581 0.000 0.755 239 L CB -0.209 41.494 42.059 -0.594 0.000 0.889 239 L HN 0.173 nan 8.230 nan 0.000 0.432 240 I N -0.235 120.395 120.570 0.099 0.000 2.179 240 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 240 I C 2.579 178.746 176.117 0.082 0.000 1.088 240 I CA 1.737 63.155 61.300 0.197 0.000 1.357 240 I CB -0.480 37.655 38.000 0.224 0.000 1.051 240 I HN 0.433 nan 8.210 nan 0.000 0.409 241 E N 1.165 121.409 120.200 0.072 0.000 2.085 241 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 241 E C 1.598 178.179 176.600 -0.032 0.000 0.994 241 E CA 1.824 58.237 56.400 0.021 0.000 0.801 241 E CB 0.036 29.744 29.700 0.014 0.000 0.743 241 E HN 0.407 nan 8.360 nan 0.000 0.453 242 D N -0.494 119.901 120.400 -0.009 0.000 2.097 242 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 242 D C 1.695 177.829 176.300 -0.276 0.000 0.984 242 D CA 1.005 54.964 54.000 -0.070 0.000 0.826 242 D CB -0.477 40.352 40.800 0.049 0.000 0.973 242 D HN 0.301 nan 8.370 nan 0.000 0.460 243 Y N 1.346 121.365 120.300 -0.468 0.000 2.128 243 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 243 Y C 2.528 177.658 175.900 -1.283 0.000 1.154 243 Y CA 1.296 58.818 58.100 -0.962 0.000 1.149 243 Y CB -0.005 37.682 38.460 -1.288 0.000 0.976 243 Y HN -0.105 nan 8.280 nan 0.000 0.505 244 R N -0.083 120.097 120.500 -0.533 0.000 2.096 244 R HA -0.223 4.116 4.340 -0.001 0.000 0.240 244 R C 2.307 178.486 176.300 -0.201 0.000 1.139 244 R CA 1.773 57.735 56.100 -0.229 0.000 0.952 244 R CB -0.712 29.577 30.300 -0.019 0.000 0.854 244 R HN 0.354 nan 8.270 nan 0.000 0.436 245 R N 0.699 121.080 120.500 -0.198 0.000 2.081 245 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 245 R C 2.223 178.422 176.300 -0.169 0.000 1.131 245 R CA 1.838 57.861 56.100 -0.129 0.000 0.960 245 R CB -0.068 30.178 30.300 -0.090 0.000 0.856 245 R HN 0.063 nan 8.270 nan 0.000 0.436 246 S N 0.194 115.698 115.700 -0.326 0.000 2.383 246 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 246 S C 1.447 175.907 174.600 -0.233 0.000 1.026 246 S CA 1.101 59.109 58.200 -0.319 0.000 0.981 246 S CB -0.265 62.660 63.200 -0.458 0.000 0.818 246 S HN 0.257 nan 8.310 nan 0.000 0.472 247 F N 2.075 121.949 119.950 -0.126 0.000 2.171 247 F HA -0.029 4.498 4.527 -0.001 0.000 0.300 247 F C 2.561 178.311 175.800 -0.083 0.000 1.090 247 F CA 0.292 58.218 58.000 -0.124 0.000 1.293 247 F CB -1.328 37.598 39.000 -0.124 0.000 1.013 247 F HN 0.188 nan 8.300 nan 0.000 0.486 248 A N -0.452 122.425 122.820 0.095 0.000 1.898 248 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 248 A C 2.284 179.881 177.584 0.022 0.000 1.181 248 A CA 2.107 54.173 52.037 0.049 0.000 0.620 248 A CB -1.291 17.725 19.000 0.028 0.000 0.819 248 A HN 0.346 nan 8.150 nan 0.000 0.442 249 T N -0.285 114.269 114.554 -0.000 0.000 2.708 249 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 249 T C 1.897 176.592 174.700 -0.008 0.000 1.037 249 T CA 1.680 63.779 62.100 -0.002 0.000 1.146 249 T CB -0.421 68.444 68.868 -0.005 0.000 0.865 249 T HN 0.143 nan 8.240 nan 0.000 0.435 250 V N 1.264 121.181 119.914 0.005 0.000 2.343 250 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 250 V C 2.595 178.708 176.094 0.032 0.000 1.051 250 V CA 1.745 64.060 62.300 0.025 0.000 1.036 250 V CB -0.598 31.261 31.823 0.059 0.000 0.654 250 V HN 0.341 nan 8.190 nan 0.000 0.451 251 R N 0.083 120.605 120.500 0.036 0.000 2.117 251 R HA -0.116 4.223 4.340 -0.001 0.000 0.243 251 R C 1.180 177.489 176.300 0.015 0.000 1.143 251 R CA 1.403 57.522 56.100 0.030 0.000 0.968 251 R CB -0.235 30.083 30.300 0.031 0.000 0.863 251 R HN 0.565 nan 8.270 nan 0.000 0.444 255 P HA 0.061 nan 4.420 nan 0.000 0.266 255 P C -0.516 176.753 177.300 -0.051 0.000 1.215 255 P CA -0.040 63.042 63.100 -0.030 0.000 0.763 255 P CB 0.780 32.480 31.700 0.001 0.000 0.806 256 c N 4.377 122.954 118.600 -0.039 0.000 3.319 256 c HA 0.118 4.687 4.570 -0.001 0.000 0.200 256 c C 1.271 175.346 174.090 -0.025 0.000 1.332 256 c CA -0.444 55.862 56.329 -0.037 0.000 1.170 256 c CB -0.908 41.592 42.510 -0.016 0.000 1.855 256 c HN 0.524 nan 8.230 nan 0.000 0.593 257 D N 0.754 121.132 120.400 -0.037 0.000 2.144 257 D HA -0.012 4.627 4.640 -0.001 0.000 0.199 257 D C 0.685 176.980 176.300 -0.008 0.000 0.984 257 D CA 1.544 55.529 54.000 -0.024 0.000 0.834 257 D CB 0.426 41.206 40.800 -0.033 0.000 0.955 257 D HN 0.419 nan 8.370 nan 0.000 0.465 258 V N 1.486 121.394 119.914 -0.011 0.000 2.569 258 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 258 V C -0.599 175.527 176.094 0.055 0.000 1.044 258 V CA -1.001 61.332 62.300 0.056 0.000 0.874 258 V CB 2.443 34.319 31.823 0.088 0.000 1.002 258 V HN -0.077 nan 8.190 nan 0.000 0.424 259 L N 6.678 127.980 121.223 0.131 0.000 2.292 259 L HA 0.758 5.097 4.340 -0.001 0.000 0.284 259 L C -0.876 176.118 176.870 0.207 0.000 1.065 259 L CA 0.387 55.294 54.840 0.111 0.000 0.806 259 L CB 1.059 43.160 42.059 0.071 0.000 1.175 259 L HN 0.566 nan 8.230 nan 0.000 0.431 260 L N 3.798 125.066 121.223 0.074 0.000 2.354 260 L HA 0.827 5.166 4.340 -0.001 0.000 0.264 260 L C -0.238 176.675 176.870 0.072 0.000 1.008 260 L CA -0.401 54.429 54.840 -0.016 0.000 0.819 260 L CB 2.470 44.472 42.059 -0.096 0.000 1.339 260 L HN 0.779 nan 8.230 nan 0.000 0.420 261 T N -2.557 112.003 114.554 0.010 0.000 2.903 261 T HA 0.461 4.810 4.350 -0.001 0.000 0.299 261 T C -2.480 172.245 174.700 0.042 0.000 1.093 261 T CA -1.935 60.100 62.100 -0.108 0.000 1.002 261 T CB 2.120 70.823 68.868 -0.275 0.000 1.127 261 T HN 0.190 nan 8.240 nan 0.000 0.488 262 P HA -0.121 nan 4.420 nan 0.000 0.215 262 P C 0.254 177.449 177.300 -0.174 0.000 1.157 262 P CA 1.251 64.284 63.100 -0.112 0.000 0.874 262 P CB -0.071 31.290 31.700 -0.565 0.000 0.790 263 H N -1.209 117.842 119.070 -0.031 0.000 2.640 263 H HA 0.130 4.686 4.556 -0.001 0.000 0.297 263 H C -1.411 173.854 175.328 -0.105 0.000 1.073 263 H CA -1.855 54.129 56.048 -0.106 0.000 1.305 263 H CB 0.986 30.672 29.762 -0.126 0.000 1.404 263 H HN 0.129 nan 8.280 nan 0.000 0.459 264 P HA -0.138 nan 4.420 nan 0.000 0.218 264 P C 1.643 178.908 177.300 -0.058 0.000 1.148 264 P CA 1.079 64.052 63.100 -0.213 0.000 0.822 264 P CB 0.069 31.318 31.700 -0.752 0.000 0.784 265 G N 0.647 109.436 108.800 -0.018 0.000 2.450 265 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.220 265 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.220 265 G C 1.782 176.713 174.900 0.051 0.000 1.130 265 G CA 0.886 46.003 45.100 0.028 0.000 0.760 265 G HN 0.371 nan 8.290 nan 0.000 0.557 266 A N 0.890 123.746 122.820 0.060 0.000 2.019 266 A HA 0.064 4.383 4.320 -0.001 0.000 0.219 266 A C 2.415 180.005 177.584 0.010 0.000 1.164 266 A CA 2.193 54.283 52.037 0.089 0.000 0.644 266 A CB -0.293 18.787 19.000 0.133 0.000 0.805 266 A HN 0.762 nan 8.150 nan 0.000 0.449 267 S N -2.042 113.626 115.700 -0.053 0.000 2.593 267 S HA 0.204 4.673 4.470 -0.001 0.000 0.236 267 S C 0.457 175.096 174.600 0.064 0.000 0.991 267 S CA 0.194 58.370 58.200 -0.041 0.000 0.963 267 S CB -0.375 62.794 63.200 -0.051 0.000 0.865 267 S HN 0.552 nan 8.310 nan 0.000 0.488 268 N N 0.139 118.866 118.700 0.044 0.000 2.782 268 N HA -0.131 4.608 4.740 -0.001 0.000 0.251 268 N C -1.275 174.195 175.510 -0.067 0.000 1.101 268 N CA 0.594 53.637 53.050 -0.011 0.000 0.764 268 N CB -1.248 37.210 38.487 -0.049 0.000 1.122 268 N HN 0.617 nan 8.380 nan 0.000 0.561 269 W N 1.025 122.238 121.300 -0.145 0.000 2.202 269 W HA 0.256 4.916 4.660 -0.001 0.000 0.332 269 W C 0.776 177.154 176.519 -0.235 0.000 1.263 269 W CA 0.270 57.500 57.345 -0.192 0.000 1.223 269 W CB 0.500 29.770 29.460 -0.316 0.000 1.128 269 W HN -0.004 nan 8.180 nan 0.000 0.573 270 D N 2.210 122.646 120.400 0.060 0.000 2.420 270 D HA 0.099 4.739 4.640 -0.001 0.000 0.255 270 D C 0.205 176.628 176.300 0.205 0.000 1.185 270 D CA -0.550 53.481 54.000 0.052 0.000 0.904 270 D CB 0.321 41.140 40.800 0.033 0.000 1.102 270 D HN 0.225 nan 8.370 nan 0.000 0.534 271 Y N 1.839 122.268 120.300 0.214 0.000 2.403 271 Y HA 0.029 4.579 4.550 -0.001 0.000 0.291 271 Y C 2.273 178.256 175.900 0.139 0.000 1.143 271 Y CA 0.877 59.094 58.100 0.195 0.000 1.257 271 Y CB -0.544 37.998 38.460 0.137 0.000 0.984 271 Y HN 0.540 nan 8.280 nan 0.000 0.550 272 A N -0.631 122.339 122.820 0.250 0.000 2.238 272 A HA 0.354 4.673 4.320 -0.001 0.000 0.208 272 A C 2.038 179.698 177.584 0.128 0.000 1.177 272 A CA 0.764 52.900 52.037 0.165 0.000 0.804 272 A CB -0.642 18.434 19.000 0.126 0.000 0.823 272 A HN 0.237 nan 8.150 nan 0.000 0.482 273 A N -1.158 121.743 122.820 0.134 0.000 2.379 273 A HA 0.487 4.806 4.320 -0.001 0.000 0.236 273 A C 1.647 179.279 177.584 0.080 0.000 1.272 273 A CA 0.994 53.082 52.037 0.086 0.000 0.886 273 A CB -1.073 17.960 19.000 0.055 0.000 0.962 273 A HN 1.686 nan 8.150 nan 0.000 0.504 274 G N 0.221 109.085 108.800 0.107 0.000 2.660 274 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.321 274 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.321 274 G C 1.524 176.470 174.900 0.076 0.000 1.246 274 G CA 1.249 46.403 45.100 0.090 0.000 1.000 274 G HN 1.506 nan 8.290 nan 0.000 0.550 275 A N -0.299 122.547 122.820 0.043 0.000 2.121 275 A HA 0.145 4.464 4.320 -0.001 0.000 0.218 275 A C 2.261 179.844 177.584 -0.002 0.000 1.154 275 A CA 2.052 54.102 52.037 0.021 0.000 0.679 275 A CB -0.213 18.794 19.000 0.010 0.000 0.795 275 A HN 0.573 nan 8.150 nan 0.000 0.458 276 R N -0.968 119.529 120.500 -0.005 0.000 2.427 276 R HA 0.318 4.657 4.340 -0.001 0.000 0.262 276 R C 1.908 178.162 176.300 -0.077 0.000 0.943 276 R CA 0.439 56.511 56.100 -0.048 0.000 1.081 276 R CB -0.006 30.271 30.300 -0.038 0.000 1.166 276 R HN 0.449 nan 8.270 nan 0.000 0.534 277 A N 1.146 123.964 122.820 -0.003 0.000 1.917 277 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 277 A C 1.314 178.731 177.584 -0.277 0.000 1.182 277 A CA 1.745 53.828 52.037 0.077 0.000 0.633 277 A CB -0.406 18.826 19.000 0.386 0.000 0.819 277 A HN 0.389 nan 8.150 nan 0.000 0.448 286 K N 1.233 121.461 120.400 -0.287 0.000 2.404 286 K HA 0.508 4.827 4.320 -0.001 0.000 0.194 286 K C 0.711 177.171 176.600 -0.232 0.000 1.023 286 K CA 0.464 56.626 56.287 -0.207 0.000 1.094 286 K CB 0.438 32.847 32.500 -0.150 0.000 0.841 286 K HN 0.539 nan 8.250 nan 0.000 0.523 287 A N 1.760 124.350 122.820 -0.384 0.000 2.540 287 A HA 0.064 4.383 4.320 -0.001 0.000 0.239 287 A C 0.296 177.805 177.584 -0.125 0.000 1.061 287 A CA -0.067 51.770 52.037 -0.334 0.000 0.758 287 A CB -0.050 18.631 19.000 -0.531 0.000 0.991 287 A HN 0.254 nan 8.150 nan 0.000 0.502 288 L N 1.951 123.150 121.223 -0.039 0.000 2.473 288 L HA 0.223 4.562 4.340 -0.001 0.000 0.268 288 L C 1.503 178.393 176.870 0.033 0.000 1.215 288 L CA -0.194 54.654 54.840 0.013 0.000 0.823 288 L CB 0.296 42.394 42.059 0.066 0.000 1.099 288 L HN 0.936 nan 8.230 nan 0.000 0.483 289 T N -2.628 111.950 114.554 0.039 0.000 2.813 289 T HA 0.057 4.406 4.350 -0.001 0.000 0.297 289 T C 1.239 175.995 174.700 0.094 0.000 1.036 289 T CA -0.888 61.241 62.100 0.048 0.000 1.044 289 T CB 0.921 69.808 68.868 0.031 0.000 0.993 289 T HN 0.660 nan 8.240 nan 0.000 0.535 290 c N 0.967 119.620 118.600 0.089 0.000 2.413 290 c HA -0.057 4.512 4.570 -0.001 0.000 0.276 290 c C 2.884 177.052 174.090 0.129 0.000 1.248 290 c CA 0.725 57.137 56.329 0.137 0.000 1.742 290 c CB -1.242 41.316 42.510 0.081 0.000 2.017 290 c HN 0.998 nan 8.230 nan 0.000 0.481 291 K N 1.064 121.506 120.400 0.071 0.000 2.032 291 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 291 K C 2.233 178.859 176.600 0.042 0.000 1.048 291 K CA 1.830 58.143 56.287 0.043 0.000 0.927 291 K CB -0.341 32.173 32.500 0.023 0.000 0.712 291 K HN 0.516 nan 8.250 nan 0.000 0.441 292 A N 0.454 123.311 122.820 0.061 0.000 1.929 292 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 292 A C 2.052 179.694 177.584 0.098 0.000 1.176 292 A CA 1.081 53.151 52.037 0.055 0.000 0.628 292 A CB -0.655 18.375 19.000 0.050 0.000 0.816 292 A HN 0.413 nan 8.150 nan 0.000 0.444 293 Y N 0.952 121.255 120.300 0.005 0.000 2.145 293 Y HA -0.110 4.439 4.550 -0.002 0.000 0.286 293 Y C 2.602 178.507 175.900 0.008 0.000 1.145 293 Y CA 1.120 59.230 58.100 0.016 0.000 1.148 293 Y CB -0.810 37.672 38.460 0.037 0.000 0.981 293 Y HN 0.293 nan 8.280 nan 0.000 0.507 294 A N -0.192 122.563 122.820 -0.108 0.000 1.902 294 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 294 A C 2.018 179.453 177.584 -0.249 0.000 1.181 294 A CA 2.078 54.001 52.037 -0.190 0.000 0.623 294 A CB -1.177 17.806 19.000 -0.027 0.000 0.818 294 A HN 0.587 nan 8.150 nan 0.000 0.443 295 D N -0.606 119.704 120.400 -0.150 0.000 2.117 295 D HA 0.006 4.645 4.640 -0.001 0.000 0.198 295 D C 2.057 178.241 176.300 -0.194 0.000 0.982 295 D CA 1.473 55.374 54.000 -0.165 0.000 0.828 295 D CB -0.163 40.588 40.800 -0.081 0.000 0.967 295 D HN 0.343 nan 8.370 nan 0.000 0.464 296 A N 0.457 123.198 122.820 -0.131 0.000 1.902 296 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 296 A C 2.347 179.833 177.584 -0.163 0.000 1.181 296 A CA 2.074 54.052 52.037 -0.099 0.000 0.623 296 A CB -1.063 17.931 19.000 -0.009 0.000 0.818 296 A HN 0.325 nan 8.150 nan 0.000 0.443 297 A N -0.466 122.196 122.820 -0.263 0.000 1.933 297 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 297 A C 2.020 179.295 177.584 -0.514 0.000 1.175 297 A CA 1.839 53.705 52.037 -0.285 0.000 0.628 297 A CB -0.483 18.335 19.000 -0.303 0.000 0.814 297 A HN 0.677 nan 8.150 nan 0.000 0.444 298 E N -0.791 118.853 120.200 -0.927 0.000 2.072 298 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 298 E C 2.152 178.535 176.600 -0.362 0.000 0.985 298 E CA 1.064 56.801 56.400 -1.104 0.000 0.801 298 E CB -0.101 28.985 29.700 -1.022 0.000 0.750 298 E HN 0.532 nan 8.360 nan 0.000 0.452 299 Q N 0.740 120.391 119.800 -0.248 0.000 2.096 299 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 299 Q C 2.079 178.035 176.000 -0.074 0.000 0.982 299 Q CA 1.384 57.115 55.803 -0.120 0.000 0.850 299 Q CB -0.197 28.483 28.738 -0.096 0.000 0.901 299 Q HN 0.296 nan 8.270 nan 0.000 0.422 300 K N -0.229 120.128 120.400 -0.071 0.000 2.032 300 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 300 K C 2.011 178.607 176.600 -0.008 0.000 1.048 300 K CA 1.200 57.468 56.287 -0.031 0.000 0.927 300 K CB -0.329 32.165 32.500 -0.011 0.000 0.712 300 K HN 0.077 nan 8.250 nan 0.000 0.441 301 F N 2.697 122.566 119.950 -0.134 0.000 2.102 301 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 301 F C 1.703 177.451 175.800 -0.087 0.000 1.105 301 F CA 1.648 59.588 58.000 -0.100 0.000 1.239 301 F CB -0.105 38.903 39.000 0.014 0.000 0.991 301 F HN 0.020 nan 8.300 nan 0.000 0.474 302 D N 0.056 120.504 120.400 0.080 0.000 2.123 302 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 302 D C 2.461 178.710 176.300 -0.085 0.000 0.992 302 D CA 1.511 55.511 54.000 0.000 0.000 0.833 302 D CB -1.104 39.708 40.800 0.019 0.000 0.954 302 D HN 0.451 nan 8.370 nan 0.000 0.455 303 G N 0.373 109.123 108.800 -0.082 0.000 2.418 303 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 303 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 303 G C 1.490 176.314 174.900 -0.127 0.000 1.158 303 G CA 0.819 45.868 45.100 -0.085 0.000 0.771 303 G HN 0.316 nan 8.290 nan 0.000 0.545 304 Q N -0.763 118.923 119.800 -0.189 0.000 2.084 304 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 304 Q C 2.469 178.301 176.000 -0.281 0.000 0.978 304 Q CA 0.952 56.609 55.803 -0.244 0.000 0.844 304 Q CB -0.207 28.332 28.738 -0.332 0.000 0.898 304 Q HN 0.350 nan 8.270 nan 0.000 0.426 305 L N 0.424 121.428 121.223 -0.366 0.000 2.046 305 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 305 L C 2.270 179.043 176.870 -0.161 0.000 1.077 305 L CA 2.146 56.805 54.840 -0.303 0.000 0.747 305 L CB -1.096 40.789 42.059 -0.289 0.000 0.896 305 L HN 0.311 nan 8.230 nan 0.000 0.432 306 A N -1.029 121.716 122.820 -0.125 0.000 1.877 306 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 306 A C 2.338 179.878 177.584 -0.073 0.000 1.186 306 A CA 1.821 53.811 52.037 -0.079 0.000 0.620 306 A CB -0.440 18.523 19.000 -0.061 0.000 0.822 306 A HN 0.420 nan 8.150 nan 0.000 0.443 307 K N -0.592 119.757 120.400 -0.084 0.000 2.097 307 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 307 K C 2.130 178.690 176.600 -0.066 0.000 1.049 307 K CA 1.519 57.766 56.287 -0.067 0.000 0.933 307 K CB -0.108 32.350 32.500 -0.069 0.000 0.717 307 K HN 0.724 nan 8.250 nan 0.000 0.442 308 E N 0.355 120.501 120.200 -0.089 0.000 2.047 308 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 308 E C 1.645 178.212 176.600 -0.055 0.000 0.987 308 E CA 1.564 57.918 56.400 -0.076 0.000 0.799 308 E CB 0.094 29.731 29.700 -0.106 0.000 0.752 308 E HN 0.143 nan 8.360 nan 0.000 0.449 309 T N 0.631 115.150 114.554 -0.058 0.000 2.699 309 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 309 T C 1.787 176.469 174.700 -0.030 0.000 1.036 309 T CA 1.475 63.551 62.100 -0.040 0.000 1.147 309 T CB -0.308 68.537 68.868 -0.038 0.000 0.862 309 T HN 0.357 nan 8.240 nan 0.000 0.446 310 A N 1.170 123.970 122.820 -0.033 0.000 1.929 310 A HA 0.385 4.704 4.320 -0.001 0.000 0.216 310 A C 1.667 179.239 177.584 -0.021 0.000 1.176 310 A CA 1.028 53.050 52.037 -0.025 0.000 0.628 310 A CB -1.013 17.972 19.000 -0.025 0.000 0.816 310 A HN 0.524 nan 8.150 nan 0.000 0.444 311 G N 0.000 108.786 108.800 -0.024 0.000 5.446 311 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 311 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 311 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925