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 2gdd_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.016 0.000 1.063 16 I CA 0.000 61.300 61.300 0.000 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 V N 4.255 124.177 119.914 0.014 0.000 2.407 17 V HA 0.656 4.776 4.120 -0.000 0.000 0.278 17 V C 1.111 177.209 176.094 0.008 0.000 1.037 17 V CA 0.447 62.757 62.300 0.016 0.000 0.900 17 V CB 1.238 33.069 31.823 0.013 0.000 0.983 17 V HN 1.125 nan 8.190 nan 0.000 0.459 18 G N 3.633 112.440 108.800 0.013 0.000 2.256 18 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.272 18 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.272 18 G C 0.365 175.275 174.900 0.016 0.000 1.076 18 G CA 0.311 45.417 45.100 0.010 0.000 0.882 18 G HN 1.314 nan 8.290 nan 0.000 0.497 19 G N -0.988 107.831 108.800 0.032 0.000 3.234 19 G HA2 0.919 4.879 3.960 -0.000 0.000 0.159 19 G HA3 0.919 4.879 3.960 -0.000 0.000 0.159 19 G C -0.218 174.725 174.900 0.072 0.000 1.175 19 G CA 0.409 45.545 45.100 0.061 0.000 0.900 19 G HN 1.316 nan 8.290 nan 0.000 0.621 20 Q N -1.202 118.652 119.800 0.090 0.000 2.630 20 Q HA 0.447 4.787 4.340 -0.000 0.000 0.295 20 Q C -1.326 174.709 176.000 0.059 0.000 0.944 20 Q CA -0.819 55.029 55.803 0.075 0.000 0.766 20 Q CB 1.690 30.483 28.738 0.091 0.000 1.471 20 Q HN 0.485 nan 8.270 nan 0.000 0.416 21 E N 0.386 120.610 120.200 0.040 0.000 2.384 21 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 21 E C -0.818 175.790 176.600 0.014 0.000 1.012 21 E CA 0.072 56.481 56.400 0.014 0.000 0.901 21 E CB 0.794 30.503 29.700 0.015 0.000 0.967 21 E HN 0.564 nan 8.360 nan 0.000 0.435 22 A N 5.971 128.790 122.820 -0.001 0.000 2.354 22 A HA 0.387 4.707 4.320 -0.000 0.000 0.269 22 A C -2.196 175.342 177.584 -0.077 0.000 1.109 22 A CA -1.366 50.683 52.037 0.020 0.000 0.800 22 A CB 0.267 19.363 19.000 0.161 0.000 1.045 22 A HN 0.567 nan 8.150 nan 0.000 0.489 23 P HA 0.157 nan 4.420 nan 0.000 0.274 23 P C 0.328 177.518 177.300 -0.183 0.000 1.237 23 P CA -0.315 62.693 63.100 -0.153 0.000 0.793 23 P CB 0.700 32.291 31.700 -0.183 0.000 0.977 24 R N 0.888 121.327 120.500 -0.101 0.000 2.127 24 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 24 R C 2.021 178.268 176.300 -0.089 0.000 1.134 24 R CA 2.066 58.150 56.100 -0.027 0.000 0.975 24 R CB -0.660 29.677 30.300 0.061 0.000 0.865 24 R HN 0.616 nan 8.270 nan 0.000 0.447 25 S N 0.120 115.717 115.700 -0.170 0.000 2.607 25 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 25 S C 0.382 174.700 174.600 -0.471 0.000 0.969 25 S CA 0.147 58.209 58.200 -0.231 0.000 0.927 25 S CB 0.109 63.199 63.200 -0.184 0.000 0.772 25 S HN 0.111 nan 8.310 nan 0.000 0.533 26 K N 0.154 120.152 120.400 -0.670 0.000 2.208 26 K HA 0.385 4.705 4.320 -0.000 0.000 0.247 26 K C -1.072 174.805 176.600 -1.205 0.000 0.953 26 K CA -0.943 54.618 56.287 -1.210 0.000 0.837 26 K CB 0.927 32.409 32.500 -1.697 0.000 1.131 26 K HN 0.407 nan 8.250 nan 0.000 0.431 27 W N 0.781 121.456 121.300 -1.041 0.000 5.721 27 W HA -0.127 4.533 4.660 -0.000 0.000 0.406 27 W C -1.614 174.101 176.519 -1.339 0.000 1.576 27 W CA -0.663 55.836 57.345 -1.411 0.000 0.977 27 W CB -1.630 27.319 29.460 -0.851 0.000 2.771 27 W HN 0.548 nan 8.180 nan 0.000 1.435 28 P HA -0.199 nan 4.420 nan 0.000 0.222 28 P C 1.249 178.211 177.300 -0.563 0.000 1.147 28 P CA 2.400 64.991 63.100 -0.848 0.000 0.790 28 P CB -0.210 30.915 31.700 -0.958 0.000 0.780 29 W N -0.279 120.893 121.300 -0.213 0.000 3.139 29 W HA 0.339 4.999 4.660 -0.000 0.000 0.260 29 W C 0.704 177.205 176.519 -0.030 0.000 1.312 29 W CA -0.614 56.674 57.345 -0.095 0.000 1.606 29 W CB -1.673 27.760 29.460 -0.045 0.000 1.118 29 W HN -0.146 nan 8.180 nan 0.000 0.675 30 Q N 2.878 122.659 119.800 -0.033 0.000 2.330 30 Q HA 0.288 4.628 4.340 -0.000 0.000 0.279 30 Q C -0.192 175.907 176.000 0.166 0.000 1.024 30 Q CA 0.200 56.050 55.803 0.078 0.000 0.900 30 Q CB 0.979 29.645 28.738 -0.121 0.000 1.221 30 Q HN 0.292 nan 8.270 nan 0.000 0.396 31 V N 0.493 120.545 119.914 0.230 0.000 3.102 31 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 31 V C -0.909 175.372 176.094 0.313 0.000 1.135 31 V CA -0.554 61.883 62.300 0.227 0.000 1.022 31 V CB 2.160 34.058 31.823 0.124 0.000 1.056 31 V HN 0.730 nan 8.190 nan 0.000 0.436 32 S N 2.580 118.369 115.700 0.148 0.000 2.500 32 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 32 S C -0.806 173.717 174.600 -0.127 0.000 1.092 32 S CA -0.759 57.478 58.200 0.061 0.000 1.030 32 S CB 0.977 64.048 63.200 -0.215 0.000 1.031 32 S HN 0.845 nan 8.310 nan 0.000 0.483 33 L N 4.874 125.878 121.223 -0.367 0.000 2.307 33 L HA 0.652 4.992 4.340 -0.000 0.000 0.282 33 L C 0.148 176.765 176.870 -0.422 0.000 1.051 33 L CA -0.928 53.630 54.840 -0.470 0.000 0.804 33 L CB 0.991 42.532 42.059 -0.864 0.000 1.197 33 L HN 0.542 nan 8.230 nan 0.000 0.431 34 R N 2.390 122.941 120.500 0.085 0.000 2.599 34 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 34 R C -0.993 175.730 176.300 0.705 0.000 0.963 34 R CA -0.754 55.585 56.100 0.398 0.000 0.883 34 R CB 2.433 32.958 30.300 0.374 0.000 1.171 34 R HN 0.357 nan 8.270 nan 0.000 0.450 35 V N 3.353 123.588 119.914 0.536 0.000 2.483 35 V HA 0.246 4.366 4.120 -0.000 0.000 0.295 35 V C -0.149 175.847 176.094 -0.163 0.000 1.035 35 V CA -0.692 61.706 62.300 0.162 0.000 0.896 35 V CB 1.401 33.112 31.823 -0.188 0.000 0.986 35 V HN 0.698 nan 8.190 nan 0.000 0.447 36 H N 6.856 125.574 119.070 -0.586 0.000 2.975 36 H HA 0.144 4.700 4.556 -0.000 0.000 0.303 36 H C -0.247 174.669 175.328 -0.687 0.000 1.023 36 H CA 0.254 55.572 56.048 -1.215 0.000 1.473 36 H CB 0.064 29.145 29.762 -1.134 0.000 1.498 36 H HN 0.790 nan 8.280 nan 0.000 0.549 37 Y N 2.781 122.880 120.300 -0.335 0.000 3.050 37 Y HA -0.222 4.328 4.550 -0.000 0.000 0.352 37 Y C -0.362 175.346 175.900 -0.320 0.000 1.271 37 Y CA -0.610 57.318 58.100 -0.286 0.000 1.450 37 Y CB -0.182 38.159 38.460 -0.199 0.000 1.297 37 Y HN 0.517 nan 8.280 nan 0.000 0.663 38 W N 4.053 125.303 121.300 -0.084 0.000 2.510 38 W HA 0.285 4.945 4.660 -0.000 0.000 0.388 38 W C 0.272 176.803 176.519 0.019 0.000 1.092 38 W CA -0.442 56.855 57.345 -0.079 0.000 1.562 38 W CB 0.129 29.606 29.460 0.028 0.000 1.603 38 W HN 0.484 nan 8.180 nan 0.000 0.396 39 M N 3.300 122.813 119.600 -0.145 0.000 2.211 39 M HA 0.169 4.649 4.480 -0.000 0.000 0.356 39 M C 0.267 176.731 176.300 0.274 0.000 1.216 39 M CA -0.560 54.730 55.300 -0.017 0.000 1.134 39 M CB 0.564 32.892 32.600 -0.453 0.000 1.564 39 M HN 0.421 nan 8.290 nan 0.000 0.463 40 H N 4.561 123.774 119.070 0.239 0.000 2.764 40 H HA 0.183 4.739 4.556 -0.000 0.000 0.341 40 H C -0.387 175.019 175.328 0.130 0.000 1.072 40 H CA 0.665 56.733 56.048 0.034 0.000 1.444 40 H CB 0.400 30.068 29.762 -0.157 0.000 1.458 40 H HN 0.630 nan 8.280 nan 0.000 0.572 41 F N 0.712 120.389 119.950 -0.455 0.000 2.925 41 F HA 0.442 4.969 4.527 -0.000 0.000 0.359 41 F C -0.633 174.979 175.800 -0.314 0.000 1.038 41 F CA -0.715 57.137 58.000 -0.246 0.000 1.130 41 F CB -0.025 38.905 39.000 -0.116 0.000 1.093 41 F HN 0.480 nan 8.300 nan 0.000 0.561 42 c N 0.462 118.356 118.600 -1.176 0.000 3.292 42 c HA 0.730 5.300 4.570 -0.000 0.000 0.338 42 c C 0.568 174.353 174.090 -0.507 0.000 1.323 42 c CA -0.592 55.346 56.329 -0.651 0.000 1.232 42 c CB 1.141 43.347 42.510 -0.507 0.000 1.517 42 c HN 0.714 nan 8.230 nan 0.000 0.470 43 G N -0.125 108.608 108.800 -0.113 0.000 2.552 43 G HA2 0.837 4.797 3.960 -0.000 0.000 0.318 43 G HA3 0.837 4.797 3.960 -0.000 0.000 0.318 43 G C -0.192 174.701 174.900 -0.012 0.000 1.240 43 G CA 0.235 45.376 45.100 0.069 0.000 1.002 43 G HN 1.493 nan 8.290 nan 0.000 0.493 44 G N -1.616 107.221 108.800 0.061 0.000 2.488 44 G HA2 0.666 4.626 3.960 -0.000 0.000 0.301 44 G HA3 0.666 4.626 3.960 -0.000 0.000 0.301 44 G C -0.997 173.972 174.900 0.115 0.000 1.339 44 G CA 0.361 45.493 45.100 0.054 0.000 0.803 44 G HN 1.598 nan 8.290 nan 0.000 0.482 45 S N -1.281 114.493 115.700 0.124 0.000 2.536 45 S HA 0.640 5.109 4.470 -0.000 0.000 0.271 45 S C -1.373 173.333 174.600 0.177 0.000 1.134 45 S CA -0.669 57.640 58.200 0.182 0.000 0.897 45 S CB 1.944 65.219 63.200 0.126 0.000 1.094 45 S HN 1.198 nan 8.310 nan 0.000 0.473 46 L N 3.250 124.607 121.223 0.225 0.000 2.278 46 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 46 L C 0.556 177.557 176.870 0.217 0.000 1.072 46 L CA -0.307 54.660 54.840 0.213 0.000 0.819 46 L CB 0.345 42.522 42.059 0.196 0.000 1.176 46 L HN 0.848 nan 8.230 nan 0.000 0.435 47 I N 0.902 121.610 120.570 0.229 0.000 4.082 47 I HA 0.420 4.590 4.170 -0.000 0.000 0.337 47 I C -0.145 176.156 176.117 0.307 0.000 1.352 47 I CA -0.370 61.058 61.300 0.214 0.000 1.097 47 I CB -0.021 38.082 38.000 0.171 0.000 1.048 47 I HN 0.682 nan 8.210 nan 0.000 0.393 48 H N -0.190 119.016 119.070 0.227 0.000 3.094 48 H HA 0.293 4.849 4.556 -0.000 0.000 0.335 48 H C -2.675 172.790 175.328 0.228 0.000 1.254 48 H CA -0.790 55.407 56.048 0.247 0.000 1.240 48 H CB 1.775 31.744 29.762 0.345 0.000 1.936 48 H HN -0.352 nan 8.280 nan 0.000 0.536 49 P HA -0.163 nan 4.420 nan 0.000 0.218 49 P C 0.181 177.550 177.300 0.115 0.000 1.146 49 P CA 1.662 64.751 63.100 -0.018 0.000 0.820 49 P CB 0.232 31.850 31.700 -0.136 0.000 0.778 50 Q N -4.009 115.994 119.800 0.338 0.000 2.171 50 Q HA 0.113 4.453 4.340 -0.000 0.000 0.218 50 Q C -0.485 175.359 176.000 -0.260 0.000 0.822 50 Q CA -0.150 55.670 55.803 0.028 0.000 0.987 50 Q CB 0.395 29.097 28.738 -0.060 0.000 1.144 50 Q HN 0.273 nan 8.270 nan 0.000 0.494 51 W N 0.304 121.725 121.300 0.202 0.000 2.819 51 W HA 0.579 5.239 4.660 -0.000 0.000 0.337 51 W C -0.810 175.772 176.519 0.106 0.000 1.077 51 W CA -0.725 56.688 57.345 0.114 0.000 1.226 51 W CB 1.424 30.928 29.460 0.072 0.000 1.419 51 W HN -0.353 nan 8.180 nan 0.000 0.502 52 V N 4.026 124.128 119.914 0.314 0.000 2.540 52 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 52 V C -0.949 175.265 176.094 0.200 0.000 1.035 52 V CA -1.056 61.368 62.300 0.206 0.000 0.873 52 V CB 1.634 33.528 31.823 0.118 0.000 0.992 52 V HN 0.385 nan 8.190 nan 0.000 0.428 53 L N 4.768 126.085 121.223 0.157 0.000 2.295 53 L HA 0.879 5.219 4.340 -0.000 0.000 0.285 53 L C -0.063 176.851 176.870 0.074 0.000 1.035 53 L CA 1.034 55.950 54.840 0.126 0.000 0.806 53 L CB 1.724 43.849 42.059 0.110 0.000 1.214 53 L HN 0.840 nan 8.230 nan 0.000 0.426 54 T N 2.926 117.506 114.554 0.044 0.000 2.645 54 T HA 0.798 5.148 4.350 -0.000 0.000 0.300 54 T C -1.328 173.318 174.700 -0.089 0.000 1.210 54 T CA -0.061 62.024 62.100 -0.024 0.000 1.034 54 T CB 1.087 69.930 68.868 -0.042 0.000 1.537 54 T HN 0.895 nan 8.240 nan 0.000 0.492 55 A N 0.594 123.306 122.820 -0.180 0.000 2.327 55 A HA 0.713 5.033 4.320 -0.000 0.000 0.283 55 A C 1.466 178.803 177.584 -0.412 0.000 1.127 55 A CA 0.286 52.143 52.037 -0.300 0.000 0.810 55 A CB 0.266 19.023 19.000 -0.405 0.000 1.066 55 A HN 1.181 nan 8.150 nan 0.000 0.492 56 A N 1.244 123.719 122.820 -0.575 0.000 1.972 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 56 A C 1.791 178.900 177.584 -0.792 0.000 1.169 56 A CA 1.751 53.312 52.037 -0.793 0.000 0.635 56 A CB -0.988 17.205 19.000 -1.345 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.929 116.717 119.070 -0.707 0.000 2.545 57 H HA -0.061 4.495 4.556 -0.000 0.000 0.282 57 H C 1.784 177.098 175.328 -0.022 0.000 1.020 57 H CA 1.307 57.266 56.048 -0.148 0.000 1.243 57 H CB -0.627 29.184 29.762 0.082 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.456 119.815 118.600 -0.402 0.000 2.450 58 c HA 0.104 4.674 4.570 -0.000 0.000 0.279 58 c C 1.519 175.659 174.090 0.084 0.000 1.335 58 c CA 0.396 56.666 56.329 -0.099 0.000 1.749 58 c CB -0.402 42.031 42.510 -0.128 0.000 1.963 58 c HN 0.537 nan 8.230 nan 0.000 0.501 59 V N -1.613 118.302 119.914 0.003 0.000 3.019 59 V HA 0.493 4.613 4.120 -0.000 0.000 0.317 59 V C -0.434 175.678 176.094 0.030 0.000 1.094 59 V CA -0.930 61.390 62.300 0.033 0.000 1.000 59 V CB 0.851 32.708 31.823 0.055 0.000 1.060 59 V HN 0.140 nan 8.190 nan 0.000 0.443 60 D N 1.064 121.457 120.400 -0.011 0.000 3.988 60 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 60 D C 1.051 177.360 176.300 0.016 0.000 1.147 60 D CA 0.896 54.893 54.000 -0.005 0.000 0.749 60 D CB 0.286 41.073 40.800 -0.023 0.000 1.190 60 D HN 0.666 nan 8.370 nan 0.000 0.621 61 L N 3.860 125.098 121.223 0.025 0.000 2.127 61 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 61 L C 2.545 179.456 176.870 0.069 0.000 1.089 61 L CA 1.425 56.290 54.840 0.042 0.000 0.757 61 L CB -0.366 41.708 42.059 0.025 0.000 0.899 61 L HN 0.569 nan 8.230 nan 0.000 0.434 62 A N 0.069 122.922 122.820 0.055 0.000 1.908 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 62 A C 2.271 179.962 177.584 0.178 0.000 1.181 62 A CA 1.703 53.790 52.037 0.083 0.000 0.627 62 A CB -0.653 18.363 19.000 0.028 0.000 0.818 62 A HN 0.399 nan 8.150 nan 0.000 0.445 63 A N -1.745 121.143 122.820 0.113 0.000 2.261 63 A HA 0.450 4.770 4.320 -0.000 0.000 0.208 63 A C 0.429 178.207 177.584 0.323 0.000 1.223 63 A CA 0.326 52.442 52.037 0.132 0.000 0.833 63 A CB -0.586 18.398 19.000 -0.026 0.000 0.830 63 A HN 0.646 nan 8.150 nan 0.000 0.483 64 L N -0.319 121.130 121.223 0.376 0.000 2.386 64 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 64 L C -0.670 176.353 176.870 0.256 0.000 0.993 64 L CA -0.452 54.613 54.840 0.374 0.000 0.819 64 L CB 1.568 43.753 42.059 0.211 0.000 1.294 64 L HN 0.177 nan 8.230 nan 0.000 0.414 65 R N 3.270 123.886 120.500 0.193 0.000 2.739 65 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 65 R C -1.749 174.527 176.300 -0.040 0.000 1.010 65 R CA -0.883 55.159 56.100 -0.097 0.000 0.897 65 R CB 2.327 32.292 30.300 -0.559 0.000 1.236 65 R HN 0.453 nan 8.270 nan 0.000 0.466 66 V N 1.850 121.710 119.914 -0.089 0.000 2.555 66 V HA 0.291 4.411 4.120 -0.000 0.000 0.302 66 V C -0.503 175.538 176.094 -0.088 0.000 1.038 66 V CA -0.750 61.510 62.300 -0.066 0.000 0.887 66 V CB 1.875 33.674 31.823 -0.039 0.000 0.991 66 V HN 0.591 nan 8.190 nan 0.000 0.434 67 Q N 3.788 123.540 119.800 -0.080 0.000 2.333 67 Q HA 0.590 4.930 4.340 -0.000 0.000 0.265 67 Q C -1.003 174.977 176.000 -0.034 0.000 0.989 67 Q CA -0.231 55.520 55.803 -0.086 0.000 0.842 67 Q CB 1.452 30.102 28.738 -0.147 0.000 1.262 67 Q HN 0.687 nan 8.270 nan 0.000 0.451 68 L N 2.144 123.361 121.223 -0.009 0.000 2.475 68 L HA 0.361 4.701 4.340 -0.000 0.000 0.250 68 L C 0.908 177.810 176.870 0.053 0.000 1.224 68 L CA -0.675 54.183 54.840 0.030 0.000 0.821 68 L CB 0.245 42.320 42.059 0.026 0.000 1.141 68 L HN 0.678 nan 8.230 nan 0.000 0.494 69 R N 1.325 121.857 120.500 0.052 0.000 2.478 69 R HA -0.084 4.256 4.340 -0.000 0.000 0.281 69 R C -0.558 175.805 176.300 0.106 0.000 0.939 69 R CA 0.865 57.004 56.100 0.065 0.000 1.120 69 R CB 0.165 30.374 30.300 -0.151 0.000 0.885 69 R HN 0.568 nan 8.270 nan 0.000 0.415 70 E N 2.094 122.421 120.200 0.213 0.000 2.308 70 E HA -0.003 4.347 4.350 -0.000 0.000 0.275 70 E C -0.407 176.349 176.600 0.260 0.000 0.890 70 E CA -0.553 55.957 56.400 0.183 0.000 0.754 70 E CB 1.907 31.623 29.700 0.026 0.000 1.207 70 E HN 0.528 nan 8.360 nan 0.000 0.426 71 Q N 1.357 121.256 119.800 0.166 0.000 2.123 71 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 71 Q C -0.490 175.397 176.000 -0.189 0.000 0.966 71 Q CA 1.773 57.573 55.803 -0.005 0.000 0.845 71 Q CB 0.177 28.902 28.738 -0.022 0.000 0.907 71 Q HN 0.463 nan 8.270 nan 0.000 0.439 72 H N -0.924 118.280 119.070 0.225 0.000 2.744 72 H HA 0.365 4.921 4.556 -0.000 0.000 0.339 72 H C -1.023 174.444 175.328 0.232 0.000 1.004 72 H CA -0.695 55.505 56.048 0.253 0.000 1.257 72 H CB 1.137 30.947 29.762 0.081 0.000 1.552 72 H HN 0.050 nan 8.280 nan 0.000 0.522 73 L N 4.082 125.373 121.223 0.114 0.000 2.578 73 L HA -0.192 4.147 4.340 -0.000 0.000 0.279 73 L C 0.244 177.047 176.870 -0.111 0.000 1.227 73 L CA 0.775 55.343 54.840 -0.454 0.000 0.900 73 L CB -0.056 41.376 42.059 -1.044 0.000 1.144 73 L HN 0.960 nan 8.230 nan 0.000 0.496 74 Y N 0.318 120.579 120.300 -0.065 0.000 4.167 74 Y HA -0.364 4.186 4.550 -0.000 0.000 0.343 74 Y C 0.470 176.273 175.900 -0.161 0.000 1.160 74 Y CA 0.720 58.745 58.100 -0.125 0.000 1.963 74 Y CB -2.198 36.127 38.460 -0.226 0.000 0.922 74 Y HN 0.445 nan 8.280 nan 0.000 0.443 80 D N 1.734 122.156 120.400 0.037 0.000 2.533 80 D HA 0.094 4.734 4.640 -0.000 0.000 0.236 80 D C 0.353 176.641 176.300 -0.019 0.000 1.137 80 D CA 0.924 54.922 54.000 -0.003 0.000 0.867 80 D CB 0.605 41.413 40.800 0.014 0.000 1.170 80 D HN -0.041 nan 8.370 nan 0.000 0.474 81 Q N 2.074 121.847 119.800 -0.045 0.000 3.484 81 Q HA 0.276 4.616 4.340 -0.000 0.000 0.255 81 Q C -1.087 174.857 176.000 -0.094 0.000 0.909 81 Q CA -0.302 55.469 55.803 -0.052 0.000 0.774 81 Q CB 0.189 28.912 28.738 -0.025 0.000 1.431 81 Q HN 0.408 nan 8.270 nan 0.000 0.423 82 L N 2.438 123.569 121.223 -0.154 0.000 2.499 82 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 82 L C -0.197 176.550 176.870 -0.206 0.000 1.195 82 L CA 0.207 54.906 54.840 -0.235 0.000 0.882 82 L CB 0.241 42.031 42.059 -0.448 0.000 1.133 82 L HN 0.377 nan 8.230 nan 0.000 0.483 83 L N 5.759 126.876 121.223 -0.177 0.000 2.313 83 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 83 L C -2.051 174.734 176.870 -0.142 0.000 1.013 83 L CA -1.982 52.778 54.840 -0.133 0.000 0.816 83 L CB 1.851 43.858 42.059 -0.087 0.000 1.236 83 L HN 0.398 nan 8.230 nan 0.000 0.419 84 P HA 0.150 nan 4.420 nan 0.000 0.274 84 P C -0.906 176.349 177.300 -0.075 0.000 1.237 84 P CA -0.289 62.753 63.100 -0.096 0.000 0.793 84 P CB 1.739 33.394 31.700 -0.074 0.000 0.977 85 V N 1.549 121.433 119.914 -0.051 0.000 2.495 85 V HA 0.164 4.284 4.120 -0.000 0.000 0.298 85 V C 1.537 177.597 176.094 -0.056 0.000 1.031 85 V CA 0.018 62.283 62.300 -0.058 0.000 0.871 85 V CB 1.405 33.214 31.823 -0.023 0.000 0.988 85 V HN 0.739 nan 8.190 nan 0.000 0.432 86 S N 4.216 119.859 115.700 -0.094 0.000 2.456 86 S HA 0.295 4.765 4.470 -0.000 0.000 0.224 86 S C 0.706 175.269 174.600 -0.062 0.000 1.035 86 S CA -0.125 58.028 58.200 -0.078 0.000 0.940 86 S CB 0.271 63.409 63.200 -0.103 0.000 0.799 86 S HN 0.684 nan 8.310 nan 0.000 0.508 87 R N -0.184 120.264 120.500 -0.087 0.000 2.725 87 R HA 0.645 4.985 4.340 -0.000 0.000 0.277 87 R C -1.675 174.614 176.300 -0.019 0.000 0.987 87 R CA -0.560 55.514 56.100 -0.042 0.000 0.901 87 R CB 1.878 32.157 30.300 -0.035 0.000 1.207 87 R HN 0.189 nan 8.270 nan 0.000 0.463 88 I N 3.634 124.214 120.570 0.016 0.000 2.439 88 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 88 I C -0.634 175.510 176.117 0.045 0.000 1.023 88 I CA -0.482 60.843 61.300 0.041 0.000 1.100 88 I CB 1.581 39.609 38.000 0.046 0.000 1.238 88 I HN 0.393 nan 8.210 nan 0.000 0.445 89 I N 7.205 127.805 120.570 0.049 0.000 2.354 89 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 89 I C -0.398 175.834 176.117 0.192 0.000 1.007 89 I CA -0.717 60.593 61.300 0.016 0.000 1.167 89 I CB 1.608 39.422 38.000 -0.310 0.000 1.320 89 I HN 0.162 nan 8.210 nan 0.000 0.458 90 V N 5.222 125.253 119.914 0.196 0.000 2.547 90 V HA 0.227 4.347 4.120 -0.000 0.000 0.299 90 V C 0.369 176.563 176.094 0.167 0.000 1.040 90 V CA -0.779 61.616 62.300 0.158 0.000 0.913 90 V CB 1.586 33.471 31.823 0.102 0.000 0.992 90 V HN 0.589 nan 8.190 nan 0.000 0.449 91 H N 7.908 126.822 119.070 -0.260 0.000 3.107 91 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 91 H C -1.428 173.848 175.328 -0.088 0.000 0.981 91 H CA -1.240 54.479 56.048 -0.548 0.000 1.443 91 H CB 1.608 30.743 29.762 -1.046 0.000 1.479 91 H HN 0.411 nan 8.280 nan 0.000 0.564 92 P HA -0.164 nan 4.420 nan 0.000 0.223 92 P C 1.032 178.468 177.300 0.226 0.000 1.144 92 P CA 0.978 64.164 63.100 0.144 0.000 0.783 92 P CB 0.450 32.219 31.700 0.114 0.000 0.771 93 Q N -1.508 118.536 119.800 0.408 0.000 2.425 93 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 93 Q C 0.298 176.410 176.000 0.187 0.000 0.933 93 Q CA -0.070 55.899 55.803 0.276 0.000 0.939 93 Q CB -0.543 28.346 28.738 0.252 0.000 1.044 93 Q HN 0.180 nan 8.270 nan 0.000 0.513 94 F N -0.139 119.846 119.950 0.058 0.000 2.427 94 F HA 0.201 4.728 4.527 -0.000 0.000 0.352 94 F C 0.252 176.108 175.800 0.093 0.000 1.100 94 F CA -0.122 57.882 58.000 0.006 0.000 1.191 94 F CB 0.625 39.589 39.000 -0.061 0.000 1.128 94 F HN 0.051 nan 8.300 nan 0.000 0.533 95 Y N 2.797 122.361 120.300 -1.228 0.000 2.728 95 Y HA 0.212 4.762 4.550 -0.000 0.000 0.267 95 Y C -0.044 175.100 175.900 -1.261 0.000 1.169 95 Y CA 0.880 58.365 58.100 -1.025 0.000 1.168 95 Y CB 0.256 38.447 38.460 -0.448 0.000 1.370 95 Y HN 0.607 nan 8.280 nan 0.000 0.482 96 T N -2.092 111.759 114.554 -1.172 0.000 2.894 96 T HA 0.638 4.988 4.350 -0.000 0.000 0.309 96 T C 0.730 175.282 174.700 -0.245 0.000 1.208 96 T CA -0.303 61.393 62.100 -0.673 0.000 1.016 96 T CB 1.438 70.051 68.868 -0.426 0.000 1.192 96 T HN 0.181 nan 8.240 nan 0.000 0.491 97 A N 0.835 123.605 122.820 -0.083 0.000 1.933 97 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 97 A C 2.146 179.420 177.584 -0.515 0.000 1.175 97 A CA 1.672 53.643 52.037 -0.110 0.000 0.628 97 A CB -1.029 17.846 19.000 -0.208 0.000 0.814 97 A HN 0.808 nan 8.150 nan 0.000 0.444 98 Q N -0.064 119.241 119.800 -0.825 0.000 2.124 98 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 98 Q C 1.868 177.628 176.000 -0.400 0.000 0.977 98 Q CA 1.451 56.670 55.803 -0.973 0.000 0.850 98 Q CB -0.433 27.789 28.738 -0.859 0.000 0.901 98 Q HN 0.770 nan 8.270 nan 0.000 0.429 99 I N -1.052 119.355 120.570 -0.272 0.000 2.286 99 I HA -0.023 4.146 4.170 -0.000 0.000 0.245 99 I C 1.124 177.196 176.117 -0.074 0.000 1.104 99 I CA 0.958 62.173 61.300 -0.142 0.000 1.397 99 I CB -0.209 37.719 38.000 -0.120 0.000 1.072 99 I HN 0.306 nan 8.210 nan 0.000 0.417 100 G N -1.035 107.743 108.800 -0.037 0.000 2.347 100 G HA2 0.296 4.256 3.960 -0.000 0.000 0.341 100 G HA3 0.296 4.256 3.960 -0.000 0.000 0.341 100 G C 0.011 174.945 174.900 0.057 0.000 1.287 100 G CA -0.376 44.736 45.100 0.020 0.000 0.984 100 G HN 0.801 nan 8.290 nan 0.000 0.526 101 A N -1.047 121.737 122.820 -0.060 0.000 2.822 101 A HA -0.072 4.248 4.320 -0.000 0.000 0.287 101 A C 0.551 177.925 177.584 -0.351 0.000 1.479 101 A CA 1.886 53.666 52.037 -0.428 0.000 0.779 101 A CB -1.581 17.182 19.000 -0.395 0.000 1.022 101 A HN 2.103 nan 8.150 nan 0.000 0.532 102 D N 0.080 120.346 120.400 -0.223 0.000 2.608 102 D HA 0.527 5.167 4.640 -0.000 0.000 0.224 102 D C -0.156 175.912 176.300 -0.387 0.000 1.123 102 D CA 0.552 54.375 54.000 -0.296 0.000 1.030 102 D CB -0.366 40.428 40.800 -0.010 0.000 1.093 102 D HN 0.662 nan 8.370 nan 0.000 0.497 103 I N 0.649 120.902 120.570 -0.527 0.000 2.913 103 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 103 I C -1.726 174.198 176.117 -0.322 0.000 1.246 103 I CA -0.615 60.451 61.300 -0.391 0.000 1.010 103 I CB 1.789 39.514 38.000 -0.458 0.000 1.259 103 I HN 0.226 nan 8.210 nan 0.000 0.434 104 A N 6.436 129.220 122.820 -0.059 0.000 2.610 104 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 104 A C -2.232 175.500 177.584 0.247 0.000 1.086 104 A CA -0.551 51.565 52.037 0.132 0.000 0.677 104 A CB 1.620 20.608 19.000 -0.020 0.000 1.278 104 A HN 0.598 nan 8.150 nan 0.000 0.414 105 L N 0.680 122.069 121.223 0.277 0.000 2.362 105 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 105 L C -1.082 175.923 176.870 0.226 0.000 1.002 105 L CA -0.555 54.425 54.840 0.234 0.000 0.818 105 L CB 1.887 44.017 42.059 0.118 0.000 1.298 105 L HN 0.602 nan 8.230 nan 0.000 0.420 106 L N 2.692 124.061 121.223 0.242 0.000 2.343 106 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 106 L C -0.331 176.518 176.870 -0.035 0.000 0.996 106 L CA -0.373 54.528 54.840 0.101 0.000 0.831 106 L CB 2.027 44.122 42.059 0.060 0.000 1.232 106 L HN 0.612 nan 8.230 nan 0.000 0.413 107 E N 4.198 124.202 120.200 -0.327 0.000 2.174 107 E HA 0.446 4.796 4.350 -0.000 0.000 0.282 107 E C -0.854 175.472 176.600 -0.457 0.000 0.992 107 E CA -0.616 55.254 56.400 -0.883 0.000 0.803 107 E CB 1.143 30.063 29.700 -1.301 0.000 1.090 107 E HN 0.485 nan 8.360 nan 0.000 0.396 108 L N 3.726 124.710 121.223 -0.398 0.000 2.466 108 L HA 0.150 4.490 4.340 -0.000 0.000 0.257 108 L C 1.371 178.117 176.870 -0.206 0.000 1.189 108 L CA -0.128 54.581 54.840 -0.219 0.000 0.813 108 L CB 0.569 42.541 42.059 -0.146 0.000 1.118 108 L HN 0.735 nan 8.230 nan 0.000 0.471 109 E N -0.026 120.095 120.200 -0.132 0.000 2.285 109 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 109 E C -0.338 176.213 176.600 -0.082 0.000 0.997 109 E CA 0.672 57.011 56.400 -0.102 0.000 0.845 109 E CB 0.362 30.020 29.700 -0.071 0.000 0.782 109 E HN 0.435 nan 8.360 nan 0.000 0.491 110 E N 0.286 120.440 120.200 -0.077 0.000 2.356 110 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 110 E C -2.604 173.972 176.600 -0.041 0.000 0.904 110 E CA -2.183 54.188 56.400 -0.048 0.000 0.757 110 E CB 1.761 31.441 29.700 -0.034 0.000 1.232 110 E HN -0.081 nan 8.360 nan 0.000 0.442 111 P HA 0.097 nan 4.420 nan 0.000 0.275 111 P C 0.035 177.335 177.300 0.001 0.000 1.228 111 P CA -0.391 62.712 63.100 0.004 0.000 0.786 111 P CB 0.942 32.656 31.700 0.024 0.000 0.927 112 V N 0.459 120.378 119.914 0.009 0.000 2.837 112 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 112 V C -0.049 176.057 176.094 0.019 0.000 1.059 112 V CA -0.872 61.436 62.300 0.013 0.000 1.004 112 V CB 1.134 32.971 31.823 0.023 0.000 1.045 112 V HN 0.247 nan 8.190 nan 0.000 0.465 113 K N 3.383 123.797 120.400 0.023 0.000 2.276 113 K HA 0.497 4.817 4.320 -0.000 0.000 0.285 113 K C -0.447 176.180 176.600 0.045 0.000 1.062 113 K CA -0.270 56.033 56.287 0.027 0.000 0.918 113 K CB 1.337 33.851 32.500 0.023 0.000 1.055 113 K HN 0.646 nan 8.250 nan 0.000 0.477 114 V N 2.304 122.248 119.914 0.051 0.000 2.834 114 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 114 V C 0.613 176.758 176.094 0.085 0.000 1.066 114 V CA 0.035 62.386 62.300 0.085 0.000 1.052 114 V CB 1.447 33.323 31.823 0.089 0.000 1.021 114 V HN 1.076 nan 8.190 nan 0.000 0.480 115 S N 1.598 117.375 115.700 0.128 0.000 2.703 115 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 115 S C 0.565 175.279 174.600 0.191 0.000 1.178 115 S CA 0.057 58.326 58.200 0.114 0.000 0.838 115 S CB 1.273 64.530 63.200 0.095 0.000 1.178 115 S HN 0.399 nan 8.310 nan 0.000 0.494 116 S N 0.064 115.850 115.700 0.145 0.000 2.402 116 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 116 S C 1.454 176.149 174.600 0.158 0.000 1.021 116 S CA 1.808 60.107 58.200 0.165 0.000 0.974 116 S CB -0.699 62.550 63.200 0.082 0.000 0.800 116 S HN 0.791 nan 8.310 nan 0.000 0.484 117 H N -0.012 119.068 119.070 0.017 0.000 2.482 117 H HA 0.343 4.899 4.556 -0.000 0.000 0.286 117 H C 0.163 175.439 175.328 -0.087 0.000 1.017 117 H CA 0.960 56.974 56.048 -0.056 0.000 1.322 117 H CB 0.397 30.134 29.762 -0.042 0.000 1.426 117 H HN 0.144 nan 8.280 nan 0.000 0.546 118 V N 3.215 123.125 119.914 -0.006 0.000 2.577 118 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 118 V C -1.580 174.556 176.094 0.071 0.000 1.052 118 V CA -0.433 61.825 62.300 -0.069 0.000 0.891 118 V CB 0.986 32.806 31.823 -0.004 0.000 1.017 118 V HN 0.625 nan 8.190 nan 0.000 0.436 119 H N 2.409 121.507 119.070 0.046 0.000 2.960 119 H HA 0.604 5.160 4.556 -0.000 0.000 0.323 119 H C -0.472 174.984 175.328 0.214 0.000 1.326 119 H CA -0.094 56.019 56.048 0.108 0.000 1.124 119 H CB 1.694 31.515 29.762 0.099 0.000 1.853 119 H HN 0.620 nan 8.280 nan 0.000 0.536 120 T N -1.013 113.783 114.554 0.403 0.000 2.766 120 T HA 0.358 4.708 4.350 -0.000 0.000 0.295 120 T C 0.263 175.224 174.700 0.434 0.000 1.024 120 T CA -0.579 61.731 62.100 0.349 0.000 1.018 120 T CB 1.314 70.327 68.868 0.242 0.000 1.002 120 T HN 0.422 nan 8.240 nan 0.000 0.532 121 V N 1.007 121.029 119.914 0.180 0.000 2.612 121 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 121 V C 0.147 176.189 176.094 -0.087 0.000 1.046 121 V CA -0.592 61.577 62.300 -0.219 0.000 0.946 121 V CB 1.782 32.985 31.823 -1.033 0.000 1.003 121 V HN 1.195 nan 8.190 nan 0.000 0.459 122 T N 7.436 121.948 114.554 -0.071 0.000 2.832 122 T HA 0.415 4.764 4.350 -0.000 0.000 0.296 122 T C -0.302 174.408 174.700 0.016 0.000 0.968 122 T CA -0.152 61.965 62.100 0.029 0.000 1.107 122 T CB 0.742 69.658 68.868 0.081 0.000 0.916 122 T HN 0.395 nan 8.240 nan 0.000 0.517 123 L N 6.211 127.472 121.223 0.062 0.000 2.395 123 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 123 L C -1.623 175.316 176.870 0.115 0.000 1.133 123 L CA -2.030 52.859 54.840 0.082 0.000 0.812 123 L CB 0.180 42.299 42.059 0.100 0.000 1.125 123 L HN 0.445 nan 8.230 nan 0.000 0.452 124 P HA 0.286 nan 4.420 nan 0.000 0.277 124 P C -2.809 174.555 177.300 0.106 0.000 1.240 124 P CA -1.587 61.611 63.100 0.163 0.000 0.798 124 P CB 0.375 32.272 31.700 0.328 0.000 0.979 125 P HA 0.073 nan 4.420 nan 0.000 0.275 125 P C 0.715 178.026 177.300 0.019 0.000 1.228 125 P CA -0.146 62.974 63.100 0.033 0.000 0.786 125 P CB 0.562 32.261 31.700 -0.002 0.000 0.927 126 A N 3.073 125.909 122.820 0.027 0.000 2.093 126 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 126 A C 1.954 179.527 177.584 -0.018 0.000 1.162 126 A CA 2.244 54.287 52.037 0.010 0.000 0.655 126 A CB -1.365 17.636 19.000 0.002 0.000 0.805 126 A HN 0.673 nan 8.150 nan 0.000 0.461 127 S N -1.199 114.478 115.700 -0.038 0.000 2.575 127 S HA 0.176 4.646 4.470 -0.000 0.000 0.215 127 S C 0.411 174.944 174.600 -0.111 0.000 0.966 127 S CA 0.117 58.281 58.200 -0.060 0.000 0.911 127 S CB -0.080 63.087 63.200 -0.055 0.000 0.780 127 S HN 0.434 nan 8.310 nan 0.000 0.514 128 E N 1.977 122.078 120.200 -0.165 0.000 2.366 128 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 128 E C 0.922 177.289 176.600 -0.389 0.000 1.015 128 E CA 0.243 56.412 56.400 -0.386 0.000 0.906 128 E CB 0.999 30.347 29.700 -0.586 0.000 0.979 128 E HN 0.214 nan 8.360 nan 0.000 0.443 129 T N 3.404 117.725 114.554 -0.387 0.000 3.034 129 T HA 0.065 4.415 4.350 -0.000 0.000 0.248 129 T C -0.224 174.461 174.700 -0.026 0.000 1.040 129 T CA 0.141 62.151 62.100 -0.151 0.000 1.107 129 T CB -0.192 68.632 68.868 -0.073 0.000 0.932 129 T HN 0.540 nan 8.240 nan 0.000 0.474 130 F N 1.959 121.905 119.950 -0.006 0.000 2.807 130 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 130 F C -2.122 173.667 175.800 -0.018 0.000 1.024 130 F CA -0.497 57.494 58.000 -0.016 0.000 1.008 130 F CB -2.012 36.976 39.000 -0.020 0.000 1.142 130 F HN 0.226 nan 8.300 nan 0.000 0.829 131 P HA 0.174 nan 4.420 nan 0.000 0.272 131 P C -2.182 175.148 177.300 0.049 0.000 1.230 131 P CA -0.993 62.141 63.100 0.056 0.000 0.788 131 P CB 0.511 32.223 31.700 0.021 0.000 0.949 132 P HA -0.017 nan 4.420 nan 0.000 0.269 132 P C 0.963 178.267 177.300 0.006 0.000 1.217 132 P CA 0.986 64.091 63.100 0.009 0.000 0.783 132 P CB -0.021 31.679 31.700 0.000 0.000 0.898 133 G N 1.113 109.909 108.800 -0.006 0.000 2.729 133 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 133 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 133 G C 0.339 175.237 174.900 -0.003 0.000 1.252 133 G CA 0.245 45.341 45.100 -0.006 0.000 0.751 133 G HN 0.696 nan 8.290 nan 0.000 0.527 134 M N 3.700 123.307 119.600 0.012 0.000 2.390 134 M HA 0.373 4.853 4.480 -0.000 0.000 0.353 134 M C -2.157 174.153 176.300 0.018 0.000 1.623 134 M CA -0.840 54.475 55.300 0.025 0.000 1.065 134 M CB 0.402 33.035 32.600 0.055 0.000 2.025 134 M HN 0.134 nan 8.290 nan 0.000 0.461 135 P HA 0.205 nan 4.420 nan 0.000 0.271 135 P C -1.203 176.127 177.300 0.051 0.000 1.216 135 P CA -0.394 62.697 63.100 -0.014 0.000 0.771 135 P CB 0.640 32.342 31.700 0.002 0.000 0.864 136 c N 2.218 120.800 118.600 -0.031 0.000 3.154 136 c HA 0.648 5.218 4.570 -0.000 0.000 0.312 136 c C -1.127 172.944 174.090 -0.032 0.000 1.349 136 c CA -0.466 55.933 56.329 0.116 0.000 1.518 136 c CB 1.225 43.724 42.510 -0.018 0.000 1.934 136 c HN 0.584 nan 8.230 nan 0.000 0.462 137 W N -0.129 121.220 121.300 0.081 0.000 2.864 137 W HA 0.737 5.397 4.660 -0.000 0.000 0.343 137 W C -0.572 175.796 176.519 -0.253 0.000 1.109 137 W CA -0.666 56.633 57.345 -0.076 0.000 1.192 137 W CB 1.237 30.643 29.460 -0.090 0.000 1.426 137 W HN 0.457 nan 8.180 nan 0.000 0.529 138 V N 2.582 122.463 119.914 -0.056 0.000 2.735 138 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 138 V C -0.639 175.309 176.094 -0.244 0.000 1.061 138 V CA -0.513 61.712 62.300 -0.124 0.000 0.913 138 V CB 1.886 33.717 31.823 0.014 0.000 1.005 138 V HN 0.617 nan 8.190 nan 0.000 0.428 139 T N 2.422 116.771 114.554 -0.341 0.000 2.906 139 T HA 1.000 5.350 4.350 -0.000 0.000 0.295 139 T C -0.176 174.305 174.700 -0.365 0.000 1.075 139 T CA -0.214 61.609 62.100 -0.461 0.000 1.005 139 T CB 1.801 70.180 68.868 -0.816 0.000 1.136 139 T HN 1.737 nan 8.240 nan 0.000 0.498 140 G N -0.425 108.093 108.800 -0.469 0.000 2.313 140 G HA2 0.384 4.344 3.960 -0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 -0.000 0.000 0.296 140 G C -1.451 173.132 174.900 -0.529 0.000 1.356 140 G CA -0.828 44.002 45.100 -0.450 0.000 0.833 140 G HN 0.668 nan 8.290 nan 0.000 0.552 141 W N 1.233 122.473 121.300 -0.100 0.000 2.926 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.419 141 W C 0.973 177.446 176.519 -0.076 0.000 0.993 141 W CA -0.170 57.076 57.345 -0.165 0.000 2.025 141 W CB 0.866 30.037 29.460 -0.482 0.000 1.152 141 W HN 0.808 nan 8.180 nan 0.000 0.659 142 G N 0.749 109.639 108.800 0.150 0.000 2.588 142 G HA2 0.099 4.059 3.960 -0.000 0.000 0.278 142 G HA3 0.099 4.059 3.960 -0.000 0.000 0.278 142 G C -0.193 174.789 174.900 0.138 0.000 1.307 142 G CA -0.401 44.798 45.100 0.165 0.000 1.016 142 G HN -0.172 nan 8.290 nan 0.000 0.503 143 D N -0.503 119.976 120.400 0.131 0.000 2.506 143 D HA 0.046 4.686 4.640 -0.000 0.000 0.234 143 D C 1.650 178.002 176.300 0.087 0.000 1.143 143 D CA 0.041 54.109 54.000 0.114 0.000 0.871 143 D CB 1.496 42.356 40.800 0.100 0.000 1.190 143 D HN 0.204 nan 8.370 nan 0.000 0.459 144 V N -1.583 118.382 119.914 0.085 0.000 3.623 144 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 144 V C 0.520 176.644 176.094 0.049 0.000 1.248 144 V CA 0.467 62.805 62.300 0.063 0.000 1.156 144 V CB -0.270 31.592 31.823 0.065 0.000 0.870 144 V HN 0.442 nan 8.190 nan 0.000 0.453 145 D N -0.693 119.738 120.400 0.052 0.000 2.890 145 D HA 0.151 4.791 4.640 -0.000 0.000 0.306 145 D C -1.423 174.903 176.300 0.044 0.000 1.280 145 D CA -0.668 53.356 54.000 0.040 0.000 0.742 145 D CB 0.927 41.748 40.800 0.035 0.000 1.266 145 D HN 0.219 nan 8.370 nan 0.000 0.433 146 N N 2.005 120.726 118.700 0.035 0.000 2.414 146 N HA 0.187 4.927 4.740 -0.000 0.000 0.268 146 N C -0.546 174.990 175.510 0.042 0.000 1.286 146 N CA 0.632 53.704 53.050 0.037 0.000 0.896 146 N CB 0.199 38.702 38.487 0.027 0.000 1.093 146 N HN 0.262 nan 8.380 nan 0.000 0.480 150 R N 1.944 122.515 120.500 0.118 0.000 2.643 150 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 150 R C 0.633 177.046 176.300 0.187 0.000 1.061 150 R CA -0.438 55.760 56.100 0.162 0.000 1.107 150 R CB 0.146 30.559 30.300 0.189 0.000 0.999 150 R HN 0.513 nan 8.270 nan 0.000 0.460 151 L N 4.380 125.747 121.223 0.240 0.000 2.420 151 L HA 0.115 4.455 4.340 -0.000 0.000 0.198 151 L C -0.884 176.190 176.870 0.340 0.000 1.165 151 L CA -0.229 54.774 54.840 0.271 0.000 0.863 151 L CB -0.515 41.745 42.059 0.335 0.000 1.371 151 L HN 0.548 nan 8.230 nan 0.000 0.536 152 P HA -0.234 nan 4.420 nan 0.000 0.274 152 P C -0.592 176.767 177.300 0.098 0.000 1.315 152 P CA 0.485 63.422 63.100 -0.271 0.000 0.750 152 P CB -1.107 30.290 31.700 -0.506 0.000 1.153 153 F N -2.709 117.424 119.950 0.305 0.000 2.576 153 F HA -0.134 4.392 4.527 -0.000 0.000 0.316 153 F C -1.793 174.231 175.800 0.373 0.000 1.063 153 F CA -0.812 57.378 58.000 0.317 0.000 1.093 153 F CB -2.606 36.563 39.000 0.282 0.000 1.399 153 F HN 0.202 nan 8.300 nan 0.000 0.819 154 P HA 0.358 nan 4.420 nan 0.000 0.282 154 P C -0.203 177.181 177.300 0.139 0.000 1.249 154 P CA -0.597 62.601 63.100 0.163 0.000 0.806 154 P CB 1.964 33.711 31.700 0.078 0.000 0.984 155 L N 3.067 124.288 121.223 -0.004 0.000 2.462 155 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 155 L C 0.295 176.988 176.870 -0.294 0.000 1.166 155 L CA 0.804 55.366 54.840 -0.463 0.000 0.880 155 L CB -0.386 41.422 42.059 -0.418 0.000 1.142 155 L HN 0.279 nan 8.230 nan 0.000 0.473 156 K N 4.315 124.514 120.400 -0.334 0.000 2.185 156 K HA 0.548 4.868 4.320 -0.000 0.000 0.240 156 K C -1.006 175.490 176.600 -0.175 0.000 0.983 156 K CA -0.787 55.406 56.287 -0.156 0.000 0.873 156 K CB 1.642 34.093 32.500 -0.082 0.000 1.118 156 K HN 0.760 nan 8.250 nan 0.000 0.441 157 Q N -0.676 119.108 119.800 -0.027 0.000 2.456 157 Q HA 0.743 5.083 4.340 -0.000 0.000 0.284 157 Q C -1.619 174.494 176.000 0.189 0.000 1.061 157 Q CA -1.087 54.734 55.803 0.030 0.000 0.799 157 Q CB 2.388 31.267 28.738 0.235 0.000 1.445 157 Q HN 0.300 nan 8.270 nan 0.000 0.411 158 V N 0.574 120.627 119.914 0.232 0.000 2.950 158 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 158 V C -1.710 174.280 176.094 -0.172 0.000 1.297 158 V CA -0.676 61.674 62.300 0.083 0.000 0.962 158 V CB 2.271 34.091 31.823 -0.006 0.000 1.081 158 V HN 0.840 nan 8.190 nan 0.000 0.432 159 K N 4.887 124.891 120.400 -0.659 0.000 2.297 159 K HA 0.665 4.985 4.320 -0.000 0.000 0.286 159 K C -0.667 175.649 176.600 -0.473 0.000 1.053 159 K CA -0.353 55.313 56.287 -1.035 0.000 0.940 159 K CB 1.230 32.908 32.500 -1.371 0.000 1.019 159 K HN 0.755 nan 8.250 nan 0.000 0.475 160 V N 2.460 122.158 119.914 -0.361 0.000 2.581 160 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 160 V C -2.432 173.547 176.094 -0.191 0.000 1.041 160 V CA -2.479 59.691 62.300 -0.217 0.000 0.907 160 V CB 1.233 32.959 31.823 -0.161 0.000 0.994 160 V HN 0.755 nan 8.190 nan 0.000 0.442 161 P HA 0.471 nan 4.420 nan 0.000 0.287 161 P C -0.455 176.788 177.300 -0.095 0.000 1.281 161 P CA -0.211 62.825 63.100 -0.107 0.000 0.781 161 P CB 1.389 33.040 31.700 -0.082 0.000 0.903 162 I N 4.312 124.830 120.570 -0.087 0.000 2.519 162 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 162 I C 0.812 176.899 176.117 -0.049 0.000 1.047 162 I CA -0.241 61.013 61.300 -0.077 0.000 1.381 162 I CB 0.538 38.504 38.000 -0.057 0.000 1.417 162 I HN 0.209 nan 8.210 nan 0.000 0.540 163 M N 4.494 124.065 119.600 -0.048 0.000 2.572 163 M HA 0.373 4.853 4.480 -0.000 0.000 0.299 163 M C -0.570 175.700 176.300 -0.051 0.000 1.205 163 M CA -0.729 54.541 55.300 -0.050 0.000 0.876 163 M CB 2.178 34.743 32.600 -0.059 0.000 1.728 163 M HN 0.402 nan 8.290 nan 0.000 0.458 164 E N 1.123 121.283 120.200 -0.067 0.000 2.413 164 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 164 E C 0.244 176.790 176.600 -0.091 0.000 1.015 164 E CA 0.140 56.510 56.400 -0.052 0.000 0.916 164 E CB 0.617 30.298 29.700 -0.032 0.000 0.947 164 E HN 0.656 nan 8.360 nan 0.000 0.440 165 N N 1.705 120.403 118.700 -0.004 0.000 2.060 165 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 165 N C 1.843 177.349 175.510 -0.006 0.000 1.028 165 N CA 1.260 54.311 53.050 0.002 0.000 0.861 165 N CB -0.240 38.275 38.487 0.047 0.000 1.029 165 N HN 0.604 nan 8.380 nan 0.000 0.428 166 H N 0.617 119.699 119.070 0.019 0.000 2.491 166 H HA -0.008 4.548 4.556 -0.000 0.000 0.290 166 H C 1.825 177.170 175.328 0.029 0.000 1.050 166 H CA 0.632 56.695 56.048 0.024 0.000 1.309 166 H CB -0.063 29.712 29.762 0.022 0.000 1.392 166 H HN 0.199 nan 8.280 nan 0.000 0.554 167 I N 1.234 121.440 120.570 -0.607 0.000 2.277 167 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 167 I C 2.719 178.766 176.117 -0.118 0.000 1.094 167 I CA 0.516 61.586 61.300 -0.382 0.000 1.393 167 I CB -1.136 36.650 38.000 -0.357 0.000 1.078 167 I HN 0.332 nan 8.210 nan 0.000 0.417 168 c N 0.548 119.101 118.600 -0.078 0.000 2.450 168 c HA -0.127 4.443 4.570 -0.000 0.000 0.279 168 c C 2.555 176.710 174.090 0.108 0.000 1.335 168 c CA 0.590 56.937 56.329 0.030 0.000 1.749 168 c CB -0.869 41.636 42.510 -0.008 0.000 1.963 168 c HN 0.514 nan 8.230 nan 0.000 0.501 169 D N 1.136 121.564 120.400 0.046 0.000 2.117 169 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 169 D C 2.196 178.573 176.300 0.127 0.000 0.982 169 D CA 1.599 55.651 54.000 0.085 0.000 0.828 169 D CB -0.151 40.689 40.800 0.067 0.000 0.967 169 D HN 0.363 nan 8.370 nan 0.000 0.464 170 A N 0.558 123.431 122.820 0.088 0.000 1.902 170 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 170 A C 2.132 179.762 177.584 0.076 0.000 1.181 170 A CA 1.546 53.631 52.037 0.079 0.000 0.623 170 A CB -0.472 18.565 19.000 0.062 0.000 0.818 170 A HN 0.201 nan 8.150 nan 0.000 0.443 171 K N -1.747 118.697 120.400 0.074 0.000 2.097 171 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 171 K C 1.804 178.417 176.600 0.022 0.000 1.049 171 K CA 1.499 57.808 56.287 0.036 0.000 0.933 171 K CB -0.354 32.156 32.500 0.016 0.000 0.717 171 K HN 0.567 nan 8.250 nan 0.000 0.442 172 Y N 1.463 121.763 120.300 -0.001 0.000 2.181 172 Y HA -0.182 4.368 4.550 -0.000 0.000 0.253 172 Y C 0.944 176.864 175.900 0.034 0.000 1.066 172 Y CA 0.779 58.891 58.100 0.020 0.000 1.060 172 Y CB -0.475 38.010 38.460 0.041 0.000 1.002 172 Y HN -0.303 nan 8.280 nan 0.000 0.475 173 V N 1.541 121.477 119.914 0.035 0.000 4.079 173 V HA -0.308 3.812 4.120 -0.000 0.000 0.492 173 V C 0.176 176.297 176.094 0.044 0.000 0.683 173 V CA 0.616 62.936 62.300 0.033 0.000 1.948 173 V CB -0.899 30.942 31.823 0.030 0.000 2.331 173 V HN 0.402 nan 8.190 nan 0.000 0.505 174 R N 4.337 124.861 120.500 0.040 0.000 2.401 174 R HA 0.396 4.736 4.340 -0.000 0.000 0.299 174 R C 0.934 177.266 176.300 0.053 0.000 1.064 174 R CA -0.173 55.956 56.100 0.048 0.000 1.000 174 R CB 0.469 30.794 30.300 0.041 0.000 0.973 174 R HN 0.722 nan 8.270 nan 0.000 0.438 175 I N 3.407 124.021 120.570 0.072 0.000 2.726 175 I HA -0.019 4.151 4.170 -0.000 0.000 0.243 175 I C 0.212 176.384 176.117 0.090 0.000 1.082 175 I CA 0.211 61.569 61.300 0.097 0.000 1.447 175 I CB 0.233 38.324 38.000 0.151 0.000 1.250 175 I HN 0.307 nan 8.210 nan 0.000 0.453 176 V N 4.127 124.048 119.914 0.010 0.000 2.397 176 V HA 0.117 4.237 4.120 -0.000 0.000 0.262 176 V C 0.482 176.588 176.094 0.020 0.000 1.047 176 V CA -0.041 62.241 62.300 -0.029 0.000 1.003 176 V CB -0.429 31.319 31.823 -0.126 0.000 1.037 176 V HN 0.237 nan 8.190 nan 0.000 0.480 177 R N 2.780 123.306 120.500 0.044 0.000 2.637 177 R HA 0.195 4.535 4.340 -0.000 0.000 0.269 177 R C 0.720 177.010 176.300 -0.017 0.000 1.089 177 R CA -0.768 55.339 56.100 0.012 0.000 1.177 177 R CB 0.580 30.879 30.300 -0.001 0.000 1.091 177 R HN 0.576 nan 8.270 nan 0.000 0.540 178 D N 1.046 121.426 120.400 -0.034 0.000 2.144 178 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 178 D C 1.020 177.242 176.300 -0.130 0.000 0.984 178 D CA 1.409 55.393 54.000 -0.026 0.000 0.834 178 D CB -0.213 40.612 40.800 0.041 0.000 0.955 178 D HN 0.609 nan 8.370 nan 0.000 0.465 179 D N -0.273 119.885 120.400 -0.403 0.000 2.338 179 D HA -0.087 4.553 4.640 -0.000 0.000 0.239 179 D C 0.497 176.705 176.300 -0.153 0.000 1.095 179 D CA 0.115 53.706 54.000 -0.682 0.000 0.888 179 D CB -0.099 40.038 40.800 -1.104 0.000 0.899 179 D HN 0.214 nan 8.370 nan 0.000 0.525 180 M N 0.301 119.870 119.600 -0.052 0.000 2.724 180 M HA 0.498 4.978 4.480 -0.000 0.000 0.310 180 M C -0.742 175.578 176.300 0.033 0.000 1.217 180 M CA -1.062 54.255 55.300 0.029 0.000 0.894 180 M CB 3.205 35.834 32.600 0.048 0.000 1.719 180 M HN -0.094 nan 8.290 nan 0.000 0.479 181 L N 0.458 121.710 121.223 0.049 0.000 2.371 181 L HA 0.785 5.125 4.340 -0.000 0.000 0.262 181 L C -1.838 175.054 176.870 0.036 0.000 1.006 181 L CA -0.490 54.369 54.840 0.031 0.000 0.818 181 L CB 2.196 44.261 42.059 0.009 0.000 1.354 181 L HN 0.922 nan 8.230 nan 0.000 0.415 182 c N 4.131 122.725 118.600 -0.011 0.000 2.498 182 c HA 1.006 5.576 4.570 -0.000 0.000 0.316 182 c C -0.240 173.825 174.090 -0.042 0.000 1.209 182 c CA 0.311 56.637 56.329 -0.005 0.000 1.518 182 c CB 0.511 42.992 42.510 -0.049 0.000 2.147 182 c HN 1.071 nan 8.230 nan 0.000 0.483 183 A N 3.816 126.642 122.820 0.011 0.000 2.610 183 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 183 A C -0.110 177.490 177.584 0.026 0.000 1.086 183 A CA 0.367 52.370 52.037 -0.057 0.000 0.677 183 A CB 0.759 19.608 19.000 -0.251 0.000 1.278 183 A HN 2.887 nan 8.150 nan 0.000 0.414 184 G N -0.052 108.731 108.800 -0.028 0.000 2.662 184 G HA2 0.261 4.221 3.960 -0.000 0.000 0.686 184 G HA3 0.261 4.221 3.960 -0.000 0.000 0.686 184 G C -0.688 174.199 174.900 -0.020 0.000 1.271 184 G CA 0.042 45.133 45.100 -0.015 0.000 0.816 184 G HN 2.103 nan 8.290 nan 0.000 0.608 185 N N -2.909 115.775 118.700 -0.027 0.000 3.479 185 N HA 0.632 5.372 4.740 -0.000 0.000 0.336 185 N C 1.308 176.803 175.510 -0.025 0.000 1.623 185 N CA 0.006 53.040 53.050 -0.028 0.000 0.759 185 N CB 0.719 39.185 38.487 -0.035 0.000 2.016 185 N HN 0.964 nan 8.380 nan 0.000 0.637 186 T N -2.252 112.285 114.554 -0.027 0.000 3.113 186 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 186 T C 1.157 175.846 174.700 -0.018 0.000 1.143 186 T CA 0.632 62.718 62.100 -0.024 0.000 1.090 186 T CB -0.354 68.499 68.868 -0.024 0.000 0.922 186 T HN 0.439 nan 8.240 nan 0.000 0.521 187 R N -0.177 120.311 120.500 -0.021 0.000 2.453 187 R HA 0.350 4.690 4.340 -0.000 0.000 0.233 187 R C 0.144 176.432 176.300 -0.020 0.000 0.895 187 R CA -0.223 55.866 56.100 -0.017 0.000 1.028 187 R CB 0.776 31.065 30.300 -0.019 0.000 1.255 187 R HN 0.216 nan 8.270 nan 0.000 0.571 188 R N 0.948 121.431 120.500 -0.028 0.000 2.502 188 R HA 0.358 4.698 4.340 -0.000 0.000 0.300 188 R C -1.520 174.768 176.300 -0.020 0.000 0.984 188 R CA -0.566 55.514 56.100 -0.035 0.000 0.882 188 R CB 1.708 31.967 30.300 -0.068 0.000 1.180 188 R HN -0.125 nan 8.270 nan 0.000 0.444 189 D N 0.407 120.804 120.400 -0.004 0.000 2.755 189 D HA 0.155 4.795 4.640 -0.000 0.000 0.277 189 D C -1.173 175.142 176.300 0.025 0.000 1.261 189 D CA -0.326 53.687 54.000 0.021 0.000 0.759 189 D CB 1.667 42.472 40.800 0.010 0.000 1.279 189 D HN 0.384 nan 8.370 nan 0.000 0.420 190 S N -0.407 115.315 115.700 0.035 0.000 2.651 190 S HA 0.816 5.286 4.470 -0.000 0.000 0.291 190 S C -0.137 174.461 174.600 -0.005 0.000 1.141 190 S CA -0.587 57.621 58.200 0.014 0.000 1.027 190 S CB 1.680 64.885 63.200 0.008 0.000 1.043 190 S HN 0.659 nan 8.310 nan 0.000 0.530 191 c N 0.295 118.904 118.600 0.015 0.000 3.336 191 c HA 0.577 5.147 4.570 -0.000 0.000 0.352 191 c C -0.993 173.134 174.090 0.061 0.000 1.567 191 c CA -0.516 55.832 56.329 0.032 0.000 1.328 191 c CB 1.296 43.832 42.510 0.044 0.000 1.922 191 c HN 1.013 nan 8.230 nan 0.000 0.439 192 Q N 0.747 120.594 119.800 0.077 0.000 2.308 192 Q HA 0.381 4.721 4.340 -0.000 0.000 0.313 192 Q C 0.983 177.068 176.000 0.142 0.000 1.075 192 Q CA 2.169 58.036 55.803 0.108 0.000 0.995 192 Q CB -0.053 28.747 28.738 0.103 0.000 1.107 192 Q HN 1.410 nan 8.270 nan 0.000 0.380 193 G N 2.563 111.465 108.800 0.170 0.000 2.284 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G C 0.599 175.657 174.900 0.262 0.000 1.009 193 G CA 0.117 45.364 45.100 0.246 0.000 0.625 193 G HN 0.624 nan 8.290 nan 0.000 0.501 194 D N 1.196 121.690 120.400 0.156 0.000 2.323 194 D HA 0.174 4.814 4.640 -0.000 0.000 0.209 194 D C 1.365 177.702 176.300 0.062 0.000 0.973 194 D CA 0.769 54.831 54.000 0.102 0.000 0.874 194 D CB 0.050 40.873 40.800 0.039 0.000 0.930 194 D HN 0.357 nan 8.370 nan 0.000 0.521 195 S N -0.451 115.289 115.700 0.068 0.000 2.599 195 S HA 0.193 4.663 4.470 -0.000 0.000 0.303 195 S C 1.564 176.134 174.600 -0.051 0.000 1.267 195 S CA 0.943 59.166 58.200 0.040 0.000 1.055 195 S CB 0.665 63.946 63.200 0.135 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.288 111.043 108.800 -0.074 0.000 2.234 196 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 196 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 196 G C 0.482 175.370 174.900 -0.021 0.000 0.987 196 G CA 0.161 45.207 45.100 -0.090 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.591 109.396 108.800 0.007 0.000 2.653 197 G HA2 0.589 4.549 3.960 -0.000 0.000 0.265 197 G HA3 0.589 4.549 3.960 -0.000 0.000 0.265 197 G C -2.012 172.914 174.900 0.044 0.000 1.237 197 G CA -0.109 45.008 45.100 0.029 0.000 0.946 197 G HN 0.426 nan 8.290 nan 0.000 0.522 198 P HA 0.413 nan 4.420 nan 0.000 0.289 198 P C -1.386 175.913 177.300 -0.002 0.000 1.293 198 P CA -0.759 62.354 63.100 0.023 0.000 0.897 198 P CB 2.320 34.029 31.700 0.016 0.000 1.166 199 L N 3.629 124.825 121.223 -0.045 0.000 2.342 199 L HA 0.432 4.772 4.340 -0.000 0.000 0.276 199 L C -0.803 175.981 176.870 -0.143 0.000 0.997 199 L CA -0.854 53.895 54.840 -0.151 0.000 0.838 199 L CB 0.912 42.729 42.059 -0.404 0.000 1.224 199 L HN 0.207 nan 8.230 nan 0.000 0.416 200 V N 1.774 121.690 119.914 0.002 0.000 2.715 200 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 200 V C -0.402 175.941 176.094 0.416 0.000 1.054 200 V CA -0.607 61.799 62.300 0.176 0.000 0.928 200 V CB 1.345 33.364 31.823 0.327 0.000 1.007 200 V HN 0.822 nan 8.190 nan 0.000 0.437 201 c N 3.839 122.643 118.600 0.339 0.000 2.498 201 c HA 0.607 5.177 4.570 -0.000 0.000 0.316 201 c C -0.099 174.010 174.090 0.031 0.000 1.209 201 c CA -0.849 55.639 56.329 0.266 0.000 1.518 201 c CB 1.516 44.139 42.510 0.188 0.000 2.147 201 c HN 0.912 nan 8.230 nan 0.000 0.483 202 K N 2.181 122.307 120.400 -0.456 0.000 2.316 202 K HA 0.410 4.730 4.320 -0.000 0.000 0.289 202 K C 0.299 176.723 176.600 -0.293 0.000 1.070 202 K CA 0.233 56.027 56.287 -0.822 0.000 0.928 202 K CB 0.970 32.739 32.500 -1.217 0.000 1.039 202 K HN 0.620 nan 8.250 nan 0.000 0.480 203 V N 2.622 122.429 119.914 -0.179 0.000 3.263 203 V HA 0.045 4.165 4.120 -0.000 0.000 0.208 203 V C 0.742 176.779 176.094 -0.095 0.000 1.184 203 V CA 0.238 62.488 62.300 -0.084 0.000 1.341 203 V CB -0.091 31.711 31.823 -0.034 0.000 1.238 203 V HN 0.623 nan 8.190 nan 0.000 0.504 204 N N 0.782 119.438 118.700 -0.073 0.000 3.324 204 N HA 0.298 5.038 4.740 -0.000 0.000 0.302 204 N C 0.993 176.469 175.510 -0.057 0.000 1.360 204 N CA 0.927 53.943 53.050 -0.057 0.000 1.190 204 N CB 0.496 38.960 38.487 -0.038 0.000 1.462 204 N HN 0.803 nan 8.380 nan 0.000 0.532 205 G N 0.077 108.820 108.800 -0.095 0.000 2.212 205 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 205 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 205 G C 0.310 175.164 174.900 -0.077 0.000 0.978 205 G CA 0.538 45.590 45.100 -0.081 0.000 0.632 205 G HN 0.427 nan 8.290 nan 0.000 0.537 206 T N 0.118 114.626 114.554 -0.076 0.000 2.855 206 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 206 T C -0.465 174.217 174.700 -0.030 0.000 1.007 206 T CA -0.369 61.738 62.100 0.012 0.000 1.009 206 T CB 1.189 70.091 68.868 0.057 0.000 0.983 206 T HN 0.291 nan 8.240 nan 0.000 0.455 207 W N 3.096 124.477 121.300 0.135 0.000 2.322 207 W HA 0.573 5.233 4.660 -0.000 0.000 0.307 207 W C -0.436 176.093 176.519 0.017 0.000 1.220 207 W CA -0.635 56.789 57.345 0.132 0.000 1.210 207 W CB 0.426 30.037 29.460 0.251 0.000 1.223 207 W HN 0.287 nan 8.180 nan 0.000 0.511 208 L N 2.908 124.285 121.223 0.257 0.000 2.365 208 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 208 L C 0.012 176.922 176.870 0.066 0.000 1.000 208 L CA -1.219 53.719 54.840 0.162 0.000 0.819 208 L CB 1.845 44.078 42.059 0.290 0.000 1.284 208 L HN 0.326 nan 8.230 nan 0.000 0.418 209 Q N 1.546 121.314 119.800 -0.055 0.000 2.344 209 Q HA 0.271 4.611 4.340 -0.000 0.000 0.253 209 Q C 0.560 176.470 176.000 -0.150 0.000 1.050 209 Q CA -0.009 55.713 55.803 -0.134 0.000 0.912 209 Q CB 1.525 30.168 28.738 -0.158 0.000 1.258 209 Q HN 0.860 nan 8.270 nan 0.000 0.443 210 A N 3.478 126.052 122.820 -0.410 0.000 1.975 210 A HA 0.300 4.620 4.320 -0.000 0.000 0.215 210 A C 0.778 178.169 177.584 -0.322 0.000 1.170 210 A CA 1.118 52.693 52.037 -0.771 0.000 0.656 210 A CB 0.240 18.276 19.000 -1.607 0.000 0.821 210 A HN 0.749 nan 8.150 nan 0.000 0.449 211 G N -2.415 106.256 108.800 -0.215 0.000 2.649 211 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 211 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 211 G C -1.741 173.199 174.900 0.067 0.000 1.426 211 G CA -0.226 44.853 45.100 -0.036 0.000 0.794 211 G HN 0.345 nan 8.290 nan 0.000 0.483 212 V N 0.513 120.516 119.914 0.149 0.000 2.487 212 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 212 V C 0.358 176.538 176.094 0.143 0.000 1.028 212 V CA -0.755 61.619 62.300 0.123 0.000 0.860 212 V CB 1.589 33.437 31.823 0.042 0.000 0.991 212 V HN 0.638 nan 8.190 nan 0.000 0.427 213 V N 4.110 124.081 119.914 0.095 0.000 2.539 213 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 213 V C 1.177 177.216 176.094 -0.091 0.000 1.019 213 V CA 1.431 63.616 62.300 -0.191 0.000 1.160 213 V CB 0.676 32.429 31.823 -0.116 0.000 0.901 213 V HN 1.104 nan 8.190 nan 0.000 0.481 214 S N 5.295 120.911 115.700 -0.141 0.000 3.066 214 S HA 0.332 4.802 4.470 -0.000 0.000 0.235 214 S C 0.059 174.804 174.600 0.243 0.000 0.995 214 S CA 0.175 58.470 58.200 0.158 0.000 0.835 214 S CB 0.515 63.854 63.200 0.232 0.000 0.814 214 S HN 0.890 nan 8.310 nan 0.000 0.594 215 W N -0.181 121.021 121.300 -0.163 0.000 2.826 215 W HA 0.623 5.283 4.660 -0.000 0.000 0.410 215 W C -0.613 175.841 176.519 -0.108 0.000 1.128 215 W CA -0.454 56.806 57.345 -0.142 0.000 1.176 215 W CB 0.293 29.669 29.460 -0.139 0.000 1.475 215 W HN 0.693 nan 8.180 nan 0.000 0.588 216 G N 0.366 109.243 108.800 0.127 0.000 2.361 216 G HA2 0.310 4.270 3.960 -0.000 0.000 0.299 216 G HA3 0.310 4.270 3.960 -0.000 0.000 0.299 216 G C -1.847 173.193 174.900 0.233 0.000 1.544 216 G CA -0.697 44.391 45.100 -0.021 0.000 0.860 216 G HN 0.821 nan 8.290 nan 0.000 0.610 220 c N 0.919 119.526 118.600 0.011 0.000 3.114 220 c HA 0.804 5.374 4.570 -0.000 0.000 0.215 220 c C -0.346 173.741 174.090 -0.004 0.000 1.759 220 c CA -0.605 55.726 56.329 0.004 0.000 1.455 220 c CB -0.991 41.527 42.510 0.014 0.000 2.528 220 c HN 0.594 nan 8.230 nan 0.000 0.511 221 Q N 0.068 119.846 119.800 -0.037 0.000 2.920 221 Q HA 0.161 4.501 4.340 -0.000 0.000 0.255 221 Q C -3.134 172.823 176.000 -0.072 0.000 0.976 221 Q CA -0.770 55.003 55.803 -0.050 0.000 0.862 221 Q CB 0.680 29.384 28.738 -0.057 0.000 1.952 221 Q HN 0.019 nan 8.270 nan 0.000 0.489 222 P HA 0.061 nan 4.420 nan 0.000 0.261 222 P C -0.321 176.913 177.300 -0.111 0.000 1.183 222 P CA 0.799 63.856 63.100 -0.071 0.000 0.761 222 P CB 0.096 31.763 31.700 -0.055 0.000 0.785 223 N N 1.331 119.967 118.700 -0.106 0.000 2.714 223 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 223 N C -0.475 174.861 175.510 -0.290 0.000 1.117 223 N CA 0.229 53.194 53.050 -0.141 0.000 0.719 223 N CB -0.519 37.894 38.487 -0.122 0.000 1.081 223 N HN 0.383 nan 8.380 nan 0.000 0.557 224 R N -0.556 119.780 120.500 -0.274 0.000 2.655 224 R HA 0.243 4.583 4.340 -0.000 0.000 0.261 224 R C -2.634 173.614 176.300 -0.087 0.000 1.624 224 R CA -1.092 54.733 56.100 -0.459 0.000 1.655 224 R CB 0.737 30.782 30.300 -0.424 0.000 1.356 224 R HN 0.180 nan 8.270 nan 0.000 0.684 225 P HA 0.064 nan 4.420 nan 0.000 0.272 225 P C 0.488 177.826 177.300 0.062 0.000 1.240 225 P CA -0.051 63.089 63.100 0.067 0.000 0.791 225 P CB 0.886 32.622 31.700 0.060 0.000 0.978 226 G N 1.394 110.205 108.800 0.018 0.000 2.491 226 G HA2 0.387 4.347 3.960 -0.000 0.000 0.242 226 G HA3 0.387 4.347 3.960 -0.000 0.000 0.242 226 G C -0.311 174.499 174.900 -0.149 0.000 1.266 226 G CA -0.340 44.708 45.100 -0.086 0.000 0.844 226 G HN 0.359 nan 8.290 nan 0.000 0.571 227 I N 1.294 121.553 120.570 -0.519 0.000 2.433 227 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 227 I C -0.926 174.907 176.117 -0.474 0.000 1.001 227 I CA -1.243 59.735 61.300 -0.536 0.000 1.119 227 I CB 1.286 38.545 38.000 -1.234 0.000 1.289 227 I HN 0.344 nan 8.210 nan 0.000 0.438 228 Y N 2.340 122.528 120.300 -0.187 0.000 2.536 228 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 228 Y C 0.736 176.621 175.900 -0.025 0.000 1.000 228 Y CA -1.093 56.958 58.100 -0.082 0.000 1.051 228 Y CB 1.431 39.839 38.460 -0.088 0.000 1.259 228 Y HN 0.398 nan 8.280 nan 0.000 0.468 229 T N 2.723 117.370 114.554 0.156 0.000 2.834 229 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 229 T C 0.214 175.003 174.700 0.148 0.000 0.966 229 T CA -0.482 61.694 62.100 0.127 0.000 1.141 229 T CB 0.052 68.953 68.868 0.056 0.000 0.905 229 T HN 0.407 nan 8.240 nan 0.000 0.535 230 R N 3.677 124.274 120.500 0.162 0.000 2.291 230 R HA 0.181 4.521 4.340 -0.000 0.000 0.333 230 R C 1.060 177.513 176.300 0.254 0.000 1.082 230 R CA -0.275 55.925 56.100 0.167 0.000 0.948 230 R CB -0.045 30.343 30.300 0.146 0.000 1.009 230 R HN 0.527 nan 8.270 nan 0.000 0.460 231 V N 3.286 123.319 119.914 0.198 0.000 2.287 231 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 231 V C 2.397 178.631 176.094 0.233 0.000 1.053 231 V CA 2.461 64.893 62.300 0.219 0.000 1.027 231 V CB -0.762 31.140 31.823 0.133 0.000 0.646 231 V HN 0.972 nan 8.190 nan 0.000 0.447 232 T N -2.056 112.630 114.554 0.219 0.000 2.822 232 T HA -0.337 4.013 4.350 -0.000 0.000 0.270 232 T C 1.805 176.564 174.700 0.099 0.000 1.064 232 T CA 2.050 64.246 62.100 0.161 0.000 1.131 232 T CB -0.688 68.275 68.868 0.158 0.000 0.858 232 T HN 0.512 nan 8.240 nan 0.000 0.483 233 Y N 1.109 121.384 120.300 -0.043 0.000 2.421 233 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 233 Y C 1.004 176.623 175.900 -0.468 0.000 1.136 233 Y CA 0.454 58.382 58.100 -0.288 0.000 1.255 233 Y CB -0.044 38.151 38.460 -0.442 0.000 0.991 233 Y HN 0.307 nan 8.280 nan 0.000 0.552 234 Y N -1.451 118.987 120.300 0.229 0.000 2.612 234 Y HA 0.175 4.725 4.550 -0.000 0.000 0.250 234 Y C 1.507 177.502 175.900 0.157 0.000 1.175 234 Y CA -0.440 57.793 58.100 0.221 0.000 1.205 234 Y CB -0.187 38.407 38.460 0.224 0.000 1.201 234 Y HN -0.018 nan 8.280 nan 0.000 0.532 235 L N -0.172 121.120 121.223 0.115 0.000 1.990 235 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 235 L C 1.793 178.562 176.870 -0.169 0.000 1.072 235 L CA 1.637 56.428 54.840 -0.082 0.000 0.755 235 L CB -0.272 41.761 42.059 -0.043 0.000 0.889 235 L HN 0.248 nan 8.230 nan 0.000 0.432 236 D N -0.974 119.403 120.400 -0.037 0.000 2.133 236 D HA -0.260 4.380 4.640 -0.000 0.000 0.195 236 D C 1.672 177.792 176.300 -0.300 0.000 0.997 236 D CA 1.405 55.353 54.000 -0.086 0.000 0.840 236 D CB -0.325 40.437 40.800 -0.063 0.000 0.947 236 D HN 0.471 nan 8.370 nan 0.000 0.452 237 W N 1.740 122.869 121.300 -0.285 0.000 2.355 237 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 237 W C 2.194 178.624 176.519 -0.148 0.000 1.206 237 W CA 1.186 58.368 57.345 -0.272 0.000 1.284 237 W CB -0.507 29.034 29.460 0.134 0.000 1.145 237 W HN -0.131 nan 8.180 nan 0.000 0.502 238 I N -0.303 120.223 120.570 -0.074 0.000 2.151 238 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 238 I C 2.065 177.963 176.117 -0.365 0.000 1.080 238 I CA 2.020 63.137 61.300 -0.304 0.000 1.339 238 I CB -1.030 36.865 38.000 -0.175 0.000 1.039 238 I HN 0.071 nan 8.210 nan 0.000 0.409 239 H N -1.066 117.872 119.070 -0.220 0.000 2.561 239 H HA -0.093 4.463 4.556 -0.000 0.000 0.278 239 H C 1.690 176.884 175.328 -0.224 0.000 1.014 239 H CA 0.410 56.335 56.048 -0.205 0.000 1.211 239 H CB -0.157 29.541 29.762 -0.108 0.000 1.365 239 H HN 0.491 nan 8.280 nan 0.000 0.594 240 H N -1.400 117.433 119.070 -0.395 0.000 2.547 240 H HA -0.074 4.482 4.556 -0.000 0.000 0.272 240 H C 0.727 175.470 175.328 -0.975 0.000 0.989 240 H CA 0.530 56.180 56.048 -0.663 0.000 1.214 240 H CB 0.547 29.789 29.762 -0.867 0.000 1.389 240 H HN 0.451 nan 8.280 nan 0.000 0.577 241 Y N -1.339 118.719 120.300 -0.404 0.000 2.723 241 Y HA 0.153 4.703 4.550 -0.000 0.000 0.272 241 Y C 0.546 175.915 175.900 -0.886 0.000 1.142 241 Y CA -0.194 57.528 58.100 -0.630 0.000 1.217 241 Y CB 0.786 38.704 38.460 -0.903 0.000 1.391 241 Y HN -0.208 nan 8.280 nan 0.000 0.479 242 V N 3.670 123.142 119.914 -0.737 0.000 2.383 242 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 242 V C -2.240 173.647 176.094 -0.345 0.000 1.036 242 V CA -2.228 59.582 62.300 -0.817 0.000 0.889 242 V CB 0.891 32.306 31.823 -0.682 0.000 0.985 242 V HN -0.065 nan 8.190 nan 0.000 0.459 243 P HA 0.112 nan 4.420 nan 0.000 0.267 243 P C -0.131 177.143 177.300 -0.043 0.000 1.201 243 P CA 0.017 63.046 63.100 -0.118 0.000 0.775 243 P CB 0.615 32.301 31.700 -0.023 0.000 0.854 244 K N 0.000 120.348 120.400 -0.087 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 244 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543