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 3ern_1_C DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEX XXXXXSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.643 176.600 0.072 0.000 1.382 0 E CA 0.000 56.429 56.400 0.048 0.000 0.976 0 E CB 0.000 29.726 29.700 0.044 0.000 0.812 1 M N 2.323 121.966 119.600 0.072 0.000 2.724 1 M HA 0.662 5.142 4.480 -0.000 0.000 0.310 1 M C -0.662 175.690 176.300 0.087 0.000 1.217 1 M CA -0.791 54.561 55.300 0.086 0.000 0.894 1 M CB 2.074 34.715 32.600 0.068 0.000 1.719 1 M HN 0.270 nan 8.290 nan 0.000 0.479 2 R N 1.143 121.694 120.500 0.084 0.000 2.621 2 R HA 0.607 4.947 4.340 -0.000 0.000 0.284 2 R C -1.740 174.577 176.300 0.028 0.000 0.998 2 R CA -0.850 55.284 56.100 0.056 0.000 0.895 2 R CB 2.354 32.684 30.300 0.050 0.000 1.195 2 R HN 0.595 nan 8.270 nan 0.000 0.450 3 I N 0.612 121.196 120.570 0.022 0.000 2.460 3 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 3 I C -0.147 175.984 176.117 0.024 0.000 0.989 3 I CA -0.099 61.217 61.300 0.027 0.000 1.173 3 I CB 1.928 39.948 38.000 0.033 0.000 1.338 3 I HN 0.739 nan 8.210 nan 0.000 0.456 4 G N 5.141 113.963 108.800 0.037 0.000 2.642 4 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 4 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 4 G C -1.917 173.052 174.900 0.115 0.000 1.341 4 G CA -0.390 44.743 45.100 0.054 0.000 0.916 4 G HN 0.750 nan 8.290 nan 0.000 0.474 5 H N -0.692 118.390 119.070 0.021 0.000 2.806 5 H HA 0.687 5.243 4.556 -0.000 0.000 0.367 5 H C -0.890 174.476 175.328 0.064 0.000 1.136 5 H CA -0.295 55.777 56.048 0.040 0.000 1.178 5 H CB 2.067 31.850 29.762 0.035 0.000 1.718 5 H HN 0.908 nan 8.280 nan 0.000 0.540 6 G N 2.741 111.196 108.800 -0.576 0.000 2.571 6 G HA2 0.486 4.446 3.960 -0.000 0.000 0.304 6 G HA3 0.486 4.446 3.960 -0.000 0.000 0.304 6 G C -2.273 172.423 174.900 -0.339 0.000 1.314 6 G CA -0.617 44.292 45.100 -0.318 0.000 0.975 6 G HN 0.388 nan 8.290 nan 0.000 0.485 7 F N 1.450 121.275 119.950 -0.207 0.000 2.588 7 F HA 0.616 5.143 4.527 -0.000 0.000 0.318 7 F C -1.563 174.199 175.800 -0.064 0.000 1.155 7 F CA -0.839 57.104 58.000 -0.094 0.000 0.967 7 F CB 2.522 41.541 39.000 0.032 0.000 1.236 7 F HN 0.506 nan 8.300 nan 0.000 0.455 8 D N 3.573 123.521 120.400 -0.752 0.000 2.547 8 D HA 0.758 5.398 4.640 -0.000 0.000 0.231 8 D C -1.798 174.061 176.300 -0.736 0.000 1.099 8 D CA -0.351 53.255 54.000 -0.657 0.000 0.901 8 D CB 2.789 43.265 40.800 -0.541 0.000 1.478 8 D HN 0.339 nan 8.370 nan 0.000 0.471 9 V N 2.485 122.116 119.914 -0.472 0.000 2.686 9 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 9 V C -0.980 175.006 176.094 -0.179 0.000 1.065 9 V CA -0.790 61.333 62.300 -0.295 0.000 0.894 9 V CB 1.974 33.667 31.823 -0.217 0.000 1.004 9 V HN 0.649 nan 8.190 nan 0.000 0.424 10 H N 3.839 122.758 119.070 -0.252 0.000 2.539 10 H HA 0.722 5.278 4.556 -0.000 0.000 0.332 10 H C -0.330 174.800 175.328 -0.330 0.000 1.031 10 H CA -0.415 55.488 56.048 -0.242 0.000 1.206 10 H CB 1.892 31.535 29.762 -0.199 0.000 1.446 10 H HN 0.827 nan 8.280 nan 0.000 0.496 11 A N 5.019 127.416 122.820 -0.706 0.000 2.363 11 A HA 0.330 4.650 4.320 -0.000 0.000 0.270 11 A C -0.678 176.439 177.584 -0.778 0.000 1.121 11 A CA -0.460 51.193 52.037 -0.641 0.000 0.800 11 A CB -0.117 18.672 19.000 -0.351 0.000 1.052 11 A HN 0.515 nan 8.150 nan 0.000 0.493 12 F N 1.672 121.449 119.950 -0.288 0.000 2.529 12 F HA 0.418 4.945 4.527 -0.000 0.000 0.365 12 F C 1.437 177.189 175.800 -0.080 0.000 1.102 12 F CA 0.842 58.764 58.000 -0.131 0.000 1.271 12 F CB 0.922 39.945 39.000 0.037 0.000 1.120 12 F HN 0.621 nan 8.300 nan 0.000 0.579 13 G N 0.814 109.718 108.800 0.173 0.000 2.659 13 G HA2 0.251 4.211 3.960 -0.000 0.000 0.197 13 G HA3 0.251 4.211 3.960 -0.000 0.000 0.197 13 G C 1.191 176.149 174.900 0.097 0.000 1.099 13 G CA 0.393 45.551 45.100 0.097 0.000 0.759 13 G HN 0.908 nan 8.290 nan 0.000 0.715 14 G N 0.516 109.387 108.800 0.118 0.000 3.104 14 G HA2 0.337 4.297 3.960 -0.000 0.000 0.237 14 G HA3 0.337 4.297 3.960 -0.000 0.000 0.237 14 G C 0.197 175.138 174.900 0.068 0.000 1.035 14 G CA 0.466 45.613 45.100 0.079 0.000 0.844 14 G HN 0.469 nan 8.290 nan 0.000 0.531 15 E N -0.685 119.595 120.200 0.133 0.000 2.252 15 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 15 E C 0.252 176.873 176.600 0.035 0.000 1.352 15 E CA 0.358 56.776 56.400 0.031 0.000 0.682 15 E CB -2.343 27.296 29.700 -0.103 0.000 1.142 15 E HN 1.557 nan 8.360 nan 0.000 0.367 16 G N 0.330 109.194 108.800 0.107 0.000 2.306 16 G HA2 0.255 4.215 3.960 -0.000 0.000 0.340 16 G HA3 0.255 4.215 3.960 -0.000 0.000 0.340 16 G C -2.534 172.406 174.900 0.067 0.000 1.630 16 G CA -0.572 44.581 45.100 0.087 0.000 0.937 16 G HN 0.106 nan 8.290 nan 0.000 0.693 17 P HA 0.674 nan 4.420 nan 0.000 0.275 17 P C 0.431 177.789 177.300 0.097 0.000 1.270 17 P CA -0.642 62.500 63.100 0.070 0.000 0.791 17 P CB 0.438 32.160 31.700 0.036 0.000 1.089 18 I N -2.539 118.080 120.570 0.081 0.000 2.910 18 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 18 I C -0.602 175.509 176.117 -0.010 0.000 1.043 18 I CA -1.235 60.103 61.300 0.063 0.000 1.053 18 I CB 1.877 39.952 38.000 0.125 0.000 1.242 18 I HN 0.130 nan 8.210 nan 0.000 0.452 19 I N 4.206 124.745 120.570 -0.051 0.000 2.406 19 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 19 I C -1.329 174.752 176.117 -0.059 0.000 0.999 19 I CA -0.555 60.713 61.300 -0.052 0.000 1.124 19 I CB 1.138 39.109 38.000 -0.048 0.000 1.289 19 I HN 0.429 nan 8.210 nan 0.000 0.441 20 I N 7.026 127.575 120.570 -0.035 0.000 2.534 20 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 20 I C 0.871 176.998 176.117 0.016 0.000 1.077 20 I CA -0.559 60.727 61.300 -0.024 0.000 1.051 20 I CB 1.104 39.087 38.000 -0.028 0.000 1.234 20 I HN 0.845 nan 8.210 nan 0.000 0.425 21 G N 4.381 113.197 108.800 0.027 0.000 2.283 21 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.280 21 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.280 21 G C 1.071 176.079 174.900 0.180 0.000 1.029 21 G CA 0.896 46.039 45.100 0.073 0.000 0.840 21 G HN 1.786 nan 8.290 nan 0.000 0.505 22 G N -3.296 105.580 108.800 0.126 0.000 2.184 22 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.264 22 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.264 22 G C 0.383 175.437 174.900 0.256 0.000 0.975 22 G CA 0.676 45.861 45.100 0.142 0.000 0.642 22 G HN 1.695 nan 8.290 nan 0.000 0.536 23 V N 0.880 120.917 119.914 0.204 0.000 2.435 23 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 23 V C 0.845 176.941 176.094 0.004 0.000 1.030 23 V CA -0.875 61.511 62.300 0.144 0.000 0.881 23 V CB 1.583 33.447 31.823 0.068 0.000 0.983 23 V HN 0.336 nan 8.190 nan 0.000 0.445 24 R N 4.745 125.245 120.500 -0.001 0.000 2.248 24 R HA 0.545 4.885 4.340 -0.000 0.000 0.328 24 R C -0.799 175.429 176.300 -0.119 0.000 1.067 24 R CA -0.033 56.044 56.100 -0.039 0.000 0.924 24 R CB 0.524 30.822 30.300 -0.003 0.000 1.013 24 R HN 0.611 nan 8.270 nan 0.000 0.454 25 I N 5.366 125.854 120.570 -0.137 0.000 2.389 25 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 25 I C -2.218 173.874 176.117 -0.041 0.000 0.999 25 I CA -2.779 58.400 61.300 -0.202 0.000 1.129 25 I CB 2.144 39.975 38.000 -0.282 0.000 1.288 25 I HN 0.269 nan 8.210 nan 0.000 0.444 26 P HA 0.017 nan 4.420 nan 0.000 0.271 26 P C -1.144 176.224 177.300 0.113 0.000 1.233 26 P CA 0.052 63.181 63.100 0.048 0.000 0.764 26 P CB 0.091 31.815 31.700 0.041 0.000 0.825 27 Y N 4.690 124.952 120.300 -0.064 0.000 2.385 27 Y HA 0.252 4.802 4.550 -0.000 0.000 0.341 27 Y C 0.467 176.303 175.900 -0.106 0.000 0.965 27 Y CA -1.227 56.809 58.100 -0.105 0.000 1.180 27 Y CB 0.579 38.919 38.460 -0.201 0.000 1.139 27 Y HN 0.448 nan 8.280 nan 0.000 0.502 36 D N -0.171 120.218 120.400 -0.018 0.000 2.339 36 D HA 0.322 4.962 4.640 -0.000 0.000 0.217 36 D C 1.447 177.658 176.300 -0.147 0.000 1.050 36 D CA 0.965 54.932 54.000 -0.054 0.000 0.856 36 D CB -0.357 40.412 40.800 -0.052 0.000 0.922 36 D HN 1.891 nan 8.370 nan 0.000 0.518 37 G N 0.556 109.251 108.800 -0.175 0.000 2.141 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 37 G C -0.230 174.432 174.900 -0.397 0.000 0.982 37 G CA 0.049 44.865 45.100 -0.473 0.000 0.662 37 G HN 0.488 nan 8.290 nan 0.000 0.527 38 D N 1.297 121.594 120.400 -0.172 0.000 2.383 38 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 38 D C 2.068 178.336 176.300 -0.053 0.000 1.263 38 D CA 0.409 54.347 54.000 -0.104 0.000 0.936 38 D CB 0.854 41.621 40.800 -0.056 0.000 1.053 38 D HN 0.553 nan 8.370 nan 0.000 0.507 39 V N 3.044 122.905 119.914 -0.089 0.000 2.427 39 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 39 V C 2.177 178.233 176.094 -0.063 0.000 1.051 39 V CA 1.514 63.752 62.300 -0.104 0.000 1.048 39 V CB -1.022 30.715 31.823 -0.143 0.000 0.666 39 V HN 0.441 nan 8.190 nan 0.000 0.456 40 A N 1.095 123.889 122.820 -0.044 0.000 1.858 40 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 40 A C 2.269 179.848 177.584 -0.009 0.000 1.190 40 A CA 2.217 54.237 52.037 -0.028 0.000 0.617 40 A CB -0.705 18.285 19.000 -0.017 0.000 0.827 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 L N -1.863 119.362 121.223 0.003 0.000 2.156 41 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 41 L C 2.570 179.456 176.870 0.026 0.000 1.095 41 L CA 1.578 56.420 54.840 0.002 0.000 0.770 41 L CB -0.748 41.305 42.059 -0.010 0.000 0.914 41 L HN 0.653 nan 8.230 nan 0.000 0.439 42 H N 0.178 119.213 119.070 -0.059 0.000 2.353 42 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 42 H C 2.245 177.538 175.328 -0.057 0.000 1.090 42 H CA 1.496 57.513 56.048 -0.052 0.000 1.327 42 H CB 0.282 30.006 29.762 -0.064 0.000 1.383 42 H HN 0.313 nan 8.280 nan 0.000 0.508 43 A N 0.400 123.296 122.820 0.125 0.000 1.968 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 43 A C 2.270 179.851 177.584 -0.005 0.000 1.169 43 A CA 1.204 53.259 52.037 0.030 0.000 0.638 43 A CB -0.589 18.368 19.000 -0.072 0.000 0.812 43 A HN 0.488 nan 8.150 nan 0.000 0.446 44 L N -0.185 121.032 121.223 -0.010 0.000 2.056 44 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 44 L C 2.372 179.229 176.870 -0.023 0.000 1.078 44 L CA 2.817 57.639 54.840 -0.030 0.000 0.749 44 L CB -1.077 40.958 42.059 -0.040 0.000 0.901 44 L HN 0.338 nan 8.230 nan 0.000 0.433 45 T N -0.382 114.164 114.554 -0.013 0.000 2.652 45 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 45 T C 1.519 176.219 174.700 -0.001 0.000 1.039 45 T CA 1.685 63.782 62.100 -0.005 0.000 1.153 45 T CB -0.484 68.369 68.868 -0.026 0.000 0.863 45 T HN 0.364 nan 8.240 nan 0.000 0.428 46 D N 1.150 121.552 120.400 0.003 0.000 2.149 46 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 46 D C 2.293 178.598 176.300 0.008 0.000 0.990 46 D CA 1.250 55.260 54.000 0.017 0.000 0.839 46 D CB -0.481 40.362 40.800 0.072 0.000 0.948 46 D HN 0.418 nan 8.370 nan 0.000 0.460 47 A N 0.178 122.993 122.820 -0.008 0.000 1.873 47 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 47 A C 2.347 179.930 177.584 -0.002 0.000 1.186 47 A CA 0.885 52.916 52.037 -0.010 0.000 0.616 47 A CB -0.727 18.252 19.000 -0.035 0.000 0.823 47 A HN 0.217 nan 8.150 nan 0.000 0.442 48 L N -0.712 120.512 121.223 0.002 0.000 2.056 48 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 48 L C 2.513 179.388 176.870 0.008 0.000 1.078 48 L CA 1.001 55.858 54.840 0.027 0.000 0.749 48 L CB -0.491 41.614 42.059 0.075 0.000 0.901 48 L HN 0.352 nan 8.230 nan 0.000 0.433 49 L N -0.665 120.560 121.223 0.004 0.000 2.141 49 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 49 L C 2.624 179.465 176.870 -0.047 0.000 1.094 49 L CA 1.114 55.937 54.840 -0.028 0.000 0.763 49 L CB -0.976 41.059 42.059 -0.040 0.000 0.908 49 L HN 0.304 nan 8.230 nan 0.000 0.437 50 G N -0.387 108.398 108.800 -0.025 0.000 2.402 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 50 G C 1.789 176.665 174.900 -0.041 0.000 1.162 50 G CA 0.709 45.801 45.100 -0.014 0.000 0.777 50 G HN 0.441 nan 8.290 nan 0.000 0.539 51 A N 0.997 123.780 122.820 -0.062 0.000 1.940 51 A HA 0.284 4.604 4.320 -0.000 0.000 0.219 51 A C 2.547 179.985 177.584 -0.244 0.000 1.176 51 A CA 2.105 54.078 52.037 -0.107 0.000 0.631 51 A CB -0.492 18.453 19.000 -0.092 0.000 0.814 51 A HN 0.839 nan 8.150 nan 0.000 0.446 52 A N -1.681 120.949 122.820 -0.316 0.000 2.278 52 A HA 0.514 4.834 4.320 -0.000 0.000 0.212 52 A C 1.413 178.912 177.584 -0.143 0.000 1.213 52 A CA 1.048 52.816 52.037 -0.447 0.000 0.840 52 A CB -0.998 17.759 19.000 -0.405 0.000 0.866 52 A HN 1.967 nan 8.150 nan 0.000 0.489 53 A N -1.145 121.624 122.820 -0.084 0.000 2.748 53 A HA -0.179 4.141 4.320 -0.000 0.000 0.297 53 A C 0.646 178.215 177.584 -0.026 0.000 1.508 53 A CA 1.334 53.354 52.037 -0.029 0.000 0.799 53 A CB -2.267 16.735 19.000 0.002 0.000 1.011 53 A HN 0.664 nan 8.150 nan 0.000 0.500 54 L N -1.151 120.044 121.223 -0.046 0.000 2.912 54 L HA 0.466 4.806 4.340 -0.000 0.000 0.240 54 L C 1.696 178.524 176.870 -0.071 0.000 1.262 54 L CA 0.358 55.167 54.840 -0.052 0.000 1.058 54 L CB -0.538 41.487 42.059 -0.057 0.000 1.383 54 L HN 1.224 nan 8.230 nan 0.000 0.512 55 G N 1.505 110.274 108.800 -0.051 0.000 2.559 55 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.282 55 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.282 55 G C -0.458 174.413 174.900 -0.049 0.000 1.177 55 G CA 0.273 45.343 45.100 -0.050 0.000 0.960 55 G HN 0.517 nan 8.290 nan 0.000 0.540 56 D N -1.470 118.882 120.400 -0.079 0.000 2.692 56 D HA 0.532 5.172 4.640 -0.000 0.000 0.303 56 D C 1.318 177.529 176.300 -0.148 0.000 1.278 56 D CA -0.175 53.785 54.000 -0.068 0.000 0.852 56 D CB 0.123 40.921 40.800 -0.003 0.000 1.375 56 D HN 0.569 nan 8.370 nan 0.000 0.453 57 I N 0.355 120.849 120.570 -0.126 0.000 2.151 57 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 57 I C 2.363 178.391 176.117 -0.148 0.000 1.080 57 I CA 2.141 63.352 61.300 -0.147 0.000 1.339 57 I CB -0.444 37.421 38.000 -0.225 0.000 1.039 57 I HN 0.686 nan 8.210 nan 0.000 0.409 58 G N 0.066 108.829 108.800 -0.062 0.000 2.470 58 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 58 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 58 G C 1.734 176.584 174.900 -0.084 0.000 1.121 58 G CA 0.522 45.605 45.100 -0.028 0.000 0.766 58 G HN 0.294 nan 8.290 nan 0.000 0.553 59 K N -0.537 119.778 120.400 -0.142 0.000 2.098 59 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 59 K C 2.358 178.811 176.600 -0.246 0.000 1.051 59 K CA 0.378 56.575 56.287 -0.149 0.000 0.957 59 K CB -0.107 32.318 32.500 -0.125 0.000 0.738 59 K HN 0.243 nan 8.250 nan 0.000 0.447 60 L N 0.120 121.052 121.223 -0.484 0.000 2.095 60 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 60 L C 0.429 176.822 176.870 -0.795 0.000 1.080 60 L CA 1.299 55.665 54.840 -0.790 0.000 0.759 60 L CB -0.023 41.164 42.059 -1.454 0.000 0.914 60 L HN 0.036 nan 8.230 nan 0.000 0.439 61 F N -0.741 119.066 119.950 -0.240 0.000 2.449 61 F HA 0.443 4.970 4.527 -0.000 0.000 0.344 61 F C -2.236 173.510 175.800 -0.091 0.000 1.180 61 F CA -3.127 54.698 58.000 -0.292 0.000 1.209 61 F CB -0.784 37.824 39.000 -0.653 0.000 1.440 61 F HN -0.176 nan 8.300 nan 0.000 0.526 62 P HA 0.025 nan 4.420 nan 0.000 0.269 62 P C 0.918 178.288 177.300 0.116 0.000 1.215 62 P CA -0.032 63.117 63.100 0.080 0.000 0.780 62 P CB 0.981 32.719 31.700 0.063 0.000 0.898 63 D N 0.424 120.877 120.400 0.088 0.000 2.264 63 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 63 D C 0.988 177.335 176.300 0.079 0.000 0.966 63 D CA 1.643 55.695 54.000 0.086 0.000 0.864 63 D CB -0.807 40.033 40.800 0.067 0.000 0.933 63 D HN 0.439 nan 8.370 nan 0.000 0.499 64 T N -1.361 113.236 114.554 0.071 0.000 2.857 64 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 64 T C 0.880 175.624 174.700 0.073 0.000 1.048 64 T CA 0.688 62.824 62.100 0.060 0.000 1.139 64 T CB -0.430 68.466 68.868 0.047 0.000 0.874 64 T HN -0.015 nan 8.240 nan 0.000 0.455 65 D N 3.268 123.731 120.400 0.105 0.000 2.346 65 D HA 0.191 4.831 4.640 -0.000 0.000 0.260 65 D C -1.737 174.639 176.300 0.127 0.000 1.252 65 D CA -2.462 51.615 54.000 0.127 0.000 0.895 65 D CB 1.418 42.338 40.800 0.200 0.000 1.097 65 D HN 0.073 nan 8.370 nan 0.000 0.489 66 P HA 0.004 nan 4.420 nan 0.000 0.230 66 P C 0.810 178.107 177.300 -0.004 0.000 1.158 66 P CA 0.570 63.692 63.100 0.036 0.000 0.769 66 P CB 0.219 31.926 31.700 0.012 0.000 0.807 67 A N -1.467 121.328 122.820 -0.041 0.000 2.067 67 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 67 A C 1.171 178.468 177.584 -0.478 0.000 1.158 67 A CA 1.065 52.940 52.037 -0.270 0.000 0.661 67 A CB -1.187 17.588 19.000 -0.374 0.000 0.801 67 A HN 0.184 nan 8.150 nan 0.000 0.452 68 F N -0.498 119.457 119.950 0.008 0.000 2.735 68 F HA 0.300 4.827 4.527 -0.000 0.000 0.304 68 F C 0.582 176.361 175.800 -0.035 0.000 1.119 68 F CA -0.593 57.385 58.000 -0.037 0.000 1.280 68 F CB 0.304 39.267 39.000 -0.062 0.000 0.994 68 F HN -0.087 nan 8.300 nan 0.000 0.520 69 K N 0.825 121.279 120.400 0.090 0.000 2.436 69 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 69 K C 1.285 177.903 176.600 0.029 0.000 1.044 69 K CA 1.145 57.465 56.287 0.055 0.000 1.028 69 K CB 0.126 32.642 32.500 0.028 0.000 0.919 69 K HN 0.512 nan 8.250 nan 0.000 0.474 70 G N 2.127 110.944 108.800 0.028 0.000 2.179 70 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 70 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 70 G C 0.110 175.010 174.900 -0.000 0.000 0.977 70 G CA 0.143 45.248 45.100 0.009 0.000 0.641 70 G HN 0.877 nan 8.290 nan 0.000 0.533 71 A N 0.703 123.532 122.820 0.014 0.000 2.488 71 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 71 A C 0.656 178.211 177.584 -0.047 0.000 1.083 71 A CA 0.688 52.720 52.037 -0.009 0.000 0.768 71 A CB 0.166 19.183 19.000 0.028 0.000 1.017 71 A HN 0.931 nan 8.150 nan 0.000 0.496 72 D N 1.587 121.949 120.400 -0.064 0.000 2.423 72 D HA 0.291 4.931 4.640 -0.000 0.000 0.255 72 D C 0.894 177.132 176.300 -0.104 0.000 1.174 72 D CA 0.065 54.020 54.000 -0.075 0.000 1.008 72 D CB 0.452 41.207 40.800 -0.075 0.000 1.101 72 D HN 0.161 nan 8.370 nan 0.000 0.516 73 S N -1.165 114.479 115.700 -0.094 0.000 2.428 73 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 73 S C 1.762 176.300 174.600 -0.104 0.000 1.014 73 S CA 0.509 58.650 58.200 -0.098 0.000 0.957 73 S CB -0.225 62.937 63.200 -0.062 0.000 0.784 73 S HN 0.373 nan 8.310 nan 0.000 0.499 74 R N 0.849 121.287 120.500 -0.105 0.000 2.115 74 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 74 R C 2.149 178.392 176.300 -0.096 0.000 1.100 74 R CA 1.043 57.080 56.100 -0.104 0.000 0.980 74 R CB -0.135 30.075 30.300 -0.150 0.000 0.875 74 R HN 0.475 nan 8.270 nan 0.000 0.445 75 E N 0.696 120.831 120.200 -0.108 0.000 2.072 75 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 75 E C 1.973 178.477 176.600 -0.159 0.000 0.985 75 E CA 0.964 57.304 56.400 -0.100 0.000 0.801 75 E CB -0.003 29.648 29.700 -0.083 0.000 0.750 75 E HN 0.263 nan 8.360 nan 0.000 0.452 76 L N 0.514 121.577 121.223 -0.268 0.000 2.093 76 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 76 L C 2.506 179.280 176.870 -0.160 0.000 1.085 76 L CA 0.266 54.822 54.840 -0.473 0.000 0.755 76 L CB -0.364 41.356 42.059 -0.565 0.000 0.904 76 L HN 0.191 nan 8.230 nan 0.000 0.435 77 L N 0.276 121.450 121.223 -0.082 0.000 1.989 77 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 77 L C 2.770 179.685 176.870 0.075 0.000 1.071 77 L CA 1.800 56.640 54.840 -0.000 0.000 0.749 77 L CB -0.488 41.552 42.059 -0.032 0.000 0.890 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 R N -0.766 119.765 120.500 0.052 0.000 2.096 78 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 78 R C 2.215 178.610 176.300 0.158 0.000 1.127 78 R CA 1.330 57.504 56.100 0.123 0.000 0.968 78 R CB -0.360 29.981 30.300 0.067 0.000 0.861 78 R HN 0.399 nan 8.270 nan 0.000 0.440 79 E N 1.148 121.409 120.200 0.102 0.000 2.072 79 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 79 E C 1.824 178.562 176.600 0.230 0.000 0.985 79 E CA 1.558 58.049 56.400 0.151 0.000 0.801 79 E CB -0.185 29.583 29.700 0.113 0.000 0.750 79 E HN 0.279 nan 8.360 nan 0.000 0.452 80 A N 1.063 124.053 122.820 0.282 0.000 1.883 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 80 A C 2.314 180.042 177.584 0.241 0.000 1.186 80 A CA 1.581 53.775 52.037 0.261 0.000 0.624 80 A CB -1.506 17.636 19.000 0.237 0.000 0.822 80 A HN 0.702 nan 8.150 nan 0.000 0.444 81 W N 0.492 121.820 121.300 0.047 0.000 2.402 81 W HA -0.153 4.507 4.660 0.000 0.000 0.286 81 W C 2.380 178.927 176.519 0.046 0.000 1.221 81 W CA 1.429 58.795 57.345 0.034 0.000 1.257 81 W CB -0.157 29.317 29.460 0.022 0.000 1.120 81 W HN 0.403 nan 8.180 nan 0.000 0.551 82 R N 0.705 121.223 120.500 0.030 0.000 2.083 82 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 82 R C 2.395 178.633 176.300 -0.104 0.000 1.137 82 R CA 1.778 57.833 56.100 -0.075 0.000 0.951 82 R CB -0.382 29.935 30.300 0.029 0.000 0.851 82 R HN 0.142 nan 8.270 nan 0.000 0.434 83 R N -0.084 120.402 120.500 -0.022 0.000 2.115 83 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 83 R C 2.312 178.584 176.300 -0.048 0.000 1.111 83 R CA 1.235 57.323 56.100 -0.020 0.000 0.976 83 R CB -0.244 30.065 30.300 0.015 0.000 0.870 83 R HN 0.325 nan 8.270 nan 0.000 0.445 84 I N 0.970 121.488 120.570 -0.087 0.000 2.233 84 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 84 I C 2.436 178.461 176.117 -0.154 0.000 1.093 84 I CA 1.326 62.580 61.300 -0.077 0.000 1.380 84 I CB -0.228 37.732 38.000 -0.066 0.000 1.067 84 I HN 0.170 nan 8.210 nan 0.000 0.413 85 Q N 0.573 120.088 119.800 -0.475 0.000 2.124 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 85 Q C 2.448 178.315 176.000 -0.221 0.000 0.977 85 Q CA 1.574 57.105 55.803 -0.453 0.000 0.850 85 Q CB -0.262 28.102 28.738 -0.623 0.000 0.901 85 Q HN 0.575 nan 8.270 nan 0.000 0.429 86 A N 1.432 124.154 122.820 -0.163 0.000 1.978 86 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 86 A C 1.746 179.282 177.584 -0.079 0.000 1.170 86 A CA 1.240 53.218 52.037 -0.097 0.000 0.636 86 A CB -0.183 18.779 19.000 -0.063 0.000 0.810 86 A HN 0.134 nan 8.150 nan 0.000 0.448 87 K N -1.384 118.987 120.400 -0.048 0.000 2.458 87 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 87 K C 0.851 177.297 176.600 -0.256 0.000 1.024 87 K CA 0.475 56.732 56.287 -0.050 0.000 1.108 87 K CB -0.108 32.473 32.500 0.134 0.000 0.846 87 K HN 0.668 nan 8.250 nan 0.000 0.518 88 G N 0.895 109.549 108.800 -0.243 0.000 2.131 88 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 88 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 88 G C -0.478 174.190 174.900 -0.386 0.000 0.990 88 G CA -0.309 44.602 45.100 -0.314 0.000 0.671 88 G HN 0.223 nan 8.290 nan 0.000 0.521 89 Y N 1.086 121.316 120.300 -0.117 0.000 2.361 89 Y HA 0.651 5.201 4.550 -0.000 0.000 0.332 89 Y C 1.072 176.906 175.900 -0.110 0.000 1.101 89 Y CA 0.081 58.134 58.100 -0.078 0.000 1.137 89 Y CB 1.812 40.244 38.460 -0.047 0.000 1.207 89 Y HN 0.333 nan 8.280 nan 0.000 0.463 90 T N -0.154 114.518 114.554 0.196 0.000 2.926 90 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 90 T C -1.089 173.855 174.700 0.407 0.000 1.054 90 T CA -1.001 61.247 62.100 0.247 0.000 1.015 90 T CB 1.460 70.417 68.868 0.148 0.000 1.167 90 T HN 0.460 nan 8.240 nan 0.000 0.526 91 L N 1.658 123.158 121.223 0.462 0.000 2.349 91 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 91 L C 1.115 178.064 176.870 0.131 0.000 1.115 91 L CA 0.565 55.565 54.840 0.267 0.000 0.820 91 L CB 0.711 42.791 42.059 0.036 0.000 1.135 91 L HN 1.004 nan 8.230 nan 0.000 0.445 92 G N 3.605 112.463 108.800 0.097 0.000 2.682 92 G HA2 0.088 4.048 3.960 -0.000 0.000 0.221 92 G HA3 0.088 4.048 3.960 -0.000 0.000 0.221 92 G C -0.054 174.863 174.900 0.029 0.000 1.386 92 G CA 0.503 45.640 45.100 0.063 0.000 0.909 92 G HN 0.748 nan 8.290 nan 0.000 0.558 93 N N -1.396 117.312 118.700 0.013 0.000 2.823 93 N HA 0.402 5.142 4.740 -0.000 0.000 0.251 93 N C -1.333 174.164 175.510 -0.021 0.000 1.392 93 N CA -0.184 52.861 53.050 -0.008 0.000 0.864 93 N CB 2.078 40.570 38.487 0.009 0.000 1.481 93 N HN 0.768 nan 8.380 nan 0.000 0.508 94 V N -2.635 117.258 119.914 -0.036 0.000 2.876 94 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 94 V C -1.344 174.737 176.094 -0.022 0.000 1.085 94 V CA -0.629 61.648 62.300 -0.038 0.000 0.945 94 V CB 1.811 33.591 31.823 -0.072 0.000 1.017 94 V HN 0.804 nan 8.190 nan 0.000 0.428 95 D N 1.784 122.176 120.400 -0.012 0.000 2.696 95 D HA 0.686 5.326 4.640 -0.000 0.000 0.251 95 D C -1.190 175.107 176.300 -0.004 0.000 1.188 95 D CA -0.093 53.905 54.000 -0.003 0.000 0.876 95 D CB 2.169 42.975 40.800 0.009 0.000 1.334 95 D HN 0.611 nan 8.370 nan 0.000 0.540 96 V N 2.662 122.572 119.914 -0.007 0.000 2.555 96 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 96 V C -0.034 176.059 176.094 -0.000 0.000 1.038 96 V CA -0.568 61.727 62.300 -0.009 0.000 0.887 96 V CB 2.165 33.977 31.823 -0.017 0.000 0.991 96 V HN 0.623 nan 8.190 nan 0.000 0.434 97 T N 5.514 120.071 114.554 0.005 0.000 2.930 97 T HA 0.569 4.919 4.350 -0.000 0.000 0.313 97 T C -0.364 174.339 174.700 0.006 0.000 1.019 97 T CA -0.146 61.962 62.100 0.012 0.000 1.004 97 T CB 0.672 69.558 68.868 0.030 0.000 0.987 97 T HN 0.378 nan 8.240 nan 0.000 0.456 98 I N 3.789 124.357 120.570 -0.004 0.000 2.395 98 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 98 I C -0.119 175.990 176.117 -0.013 0.000 1.023 98 I CA -0.518 60.773 61.300 -0.016 0.000 1.350 98 I CB 0.876 38.868 38.000 -0.014 0.000 1.409 98 I HN 0.498 nan 8.210 nan 0.000 0.507 99 I N 6.495 127.049 120.570 -0.026 0.000 2.390 99 I HA 0.666 4.836 4.170 -0.000 0.000 0.283 99 I C -0.193 175.890 176.117 -0.057 0.000 1.016 99 I CA -0.178 61.101 61.300 -0.034 0.000 1.151 99 I CB 1.303 39.290 38.000 -0.022 0.000 1.293 99 I HN 0.651 nan 8.210 nan 0.000 0.458 100 A N 4.391 127.185 122.820 -0.043 0.000 2.513 100 A HA 0.468 4.788 4.320 -0.000 0.000 0.296 100 A C -0.080 177.496 177.584 -0.013 0.000 1.052 100 A CA -0.473 51.546 52.037 -0.031 0.000 0.714 100 A CB 1.939 20.930 19.000 -0.016 0.000 1.279 100 A HN 0.551 nan 8.150 nan 0.000 0.397 101 Q N 0.891 120.693 119.800 0.003 0.000 2.187 101 Q HA 0.448 4.788 4.340 -0.000 0.000 0.199 101 Q C 0.509 176.537 176.000 0.046 0.000 0.957 101 Q CA 2.115 57.934 55.803 0.026 0.000 0.857 101 Q CB 0.181 28.948 28.738 0.048 0.000 0.929 101 Q HN 1.664 nan 8.270 nan 0.000 0.453 102 A N -0.720 122.120 122.820 0.033 0.000 2.586 102 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 102 A C -2.758 174.714 177.584 -0.187 0.000 1.062 102 A CA -1.180 50.874 52.037 0.029 0.000 0.666 102 A CB 0.555 19.675 19.000 0.201 0.000 1.281 102 A HN 0.058 nan 8.150 nan 0.000 0.421 103 P HA 0.268 nan 4.420 nan 0.000 0.286 103 P C -0.968 176.372 177.300 0.066 0.000 1.293 103 P CA -0.224 62.920 63.100 0.073 0.000 0.770 103 P CB 0.361 32.136 31.700 0.125 0.000 1.206 104 K N 0.885 121.346 120.400 0.101 0.000 2.339 104 K HA 0.175 4.495 4.320 -0.000 0.000 0.286 104 K C 1.216 177.899 176.600 0.138 0.000 1.050 104 K CA -0.070 56.272 56.287 0.091 0.000 0.956 104 K CB 0.445 32.990 32.500 0.075 0.000 0.990 104 K HN 0.405 nan 8.250 nan 0.000 0.475 105 M N 2.117 121.779 119.600 0.103 0.000 2.466 105 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 105 M C 1.764 178.132 176.300 0.113 0.000 1.122 105 M CA 0.476 55.855 55.300 0.131 0.000 1.157 105 M CB -0.817 31.822 32.600 0.064 0.000 1.352 105 M HN 0.451 nan 8.290 nan 0.000 0.464 106 L N 2.304 123.553 121.223 0.043 0.000 2.034 106 L HA -0.144 4.196 4.340 -0.000 0.000 0.217 106 L C -0.843 175.992 176.870 -0.058 0.000 1.077 106 L CA 2.473 57.311 54.840 -0.004 0.000 0.769 106 L CB -1.930 40.121 42.059 -0.014 0.000 0.890 106 L HN 0.113 nan 8.230 nan 0.000 0.435 107 P HA -0.108 nan 4.420 nan 0.000 0.228 107 P C 0.803 177.868 177.300 -0.393 0.000 1.151 107 P CA 1.450 64.371 63.100 -0.299 0.000 0.770 107 P CB -0.141 31.294 31.700 -0.443 0.000 0.786 108 H N -2.301 116.749 119.070 -0.034 0.000 2.740 108 H HA 0.261 4.817 4.556 -0.000 0.000 0.265 108 H C 1.942 177.227 175.328 -0.072 0.000 0.978 108 H CA 0.031 56.049 56.048 -0.050 0.000 1.198 108 H CB 0.116 29.861 29.762 -0.027 0.000 1.467 108 H HN 0.159 nan 8.280 nan 0.000 0.511 109 I N 1.607 122.195 120.570 0.031 0.000 2.163 109 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 109 I C -0.554 175.533 176.117 -0.050 0.000 1.085 109 I CA 1.167 62.464 61.300 -0.005 0.000 1.347 109 I CB -1.170 36.827 38.000 -0.006 0.000 1.044 109 I HN 0.130 nan 8.210 nan 0.000 0.408 110 P HA -0.245 nan 4.420 nan 0.000 0.216 110 P C 1.517 178.730 177.300 -0.144 0.000 1.150 110 P CA 1.502 64.549 63.100 -0.088 0.000 0.843 110 P CB -0.002 31.647 31.700 -0.084 0.000 0.787 111 Q N -0.700 118.984 119.800 -0.193 0.000 2.046 111 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 111 Q C 2.049 177.736 176.000 -0.523 0.000 0.975 111 Q CA 1.822 57.384 55.803 -0.401 0.000 0.836 111 Q CB -0.792 27.721 28.738 -0.375 0.000 0.896 111 Q HN 0.123 nan 8.270 nan 0.000 0.428 112 M N -0.214 119.237 119.600 -0.248 0.000 2.082 112 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 112 M C 2.337 178.603 176.300 -0.056 0.000 1.069 112 M CA 1.965 57.210 55.300 -0.091 0.000 1.102 112 M CB -0.417 32.177 32.600 -0.011 0.000 1.336 112 M HN 0.190 nan 8.290 nan 0.000 0.404 113 R N -0.022 120.434 120.500 -0.073 0.000 2.096 113 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 113 R C 2.217 178.495 176.300 -0.037 0.000 1.139 113 R CA 1.661 57.734 56.100 -0.045 0.000 0.952 113 R CB -0.840 29.432 30.300 -0.046 0.000 0.854 113 R HN 0.251 nan 8.270 nan 0.000 0.436 114 V N 0.731 120.593 119.914 -0.085 0.000 2.287 114 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 114 V C 2.145 178.291 176.094 0.088 0.000 1.053 114 V CA 1.755 64.028 62.300 -0.046 0.000 1.027 114 V CB -0.589 31.163 31.823 -0.118 0.000 0.646 114 V HN 0.158 nan 8.190 nan 0.000 0.447 115 F N -0.170 119.770 119.950 -0.016 0.000 2.126 115 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 115 F C 2.206 177.980 175.800 -0.043 0.000 1.096 115 F CA 1.056 59.042 58.000 -0.024 0.000 1.255 115 F CB -1.018 37.969 39.000 -0.021 0.000 0.997 115 F HN 0.121 nan 8.300 nan 0.000 0.479 116 I N -0.431 120.220 120.570 0.137 0.000 2.202 116 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 116 I C 2.622 178.716 176.117 -0.039 0.000 1.091 116 I CA 1.141 62.451 61.300 0.016 0.000 1.368 116 I CB -0.784 37.206 38.000 -0.017 0.000 1.058 116 I HN 0.041 nan 8.210 nan 0.000 0.410 117 A N 0.614 123.424 122.820 -0.017 0.000 1.865 117 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 117 A C 2.246 179.818 177.584 -0.021 0.000 1.191 117 A CA 1.702 53.720 52.037 -0.033 0.000 0.623 117 A CB -0.555 18.446 19.000 0.001 0.000 0.826 117 A HN 0.374 nan 8.150 nan 0.000 0.444 118 E N 0.367 120.585 120.200 0.030 0.000 2.038 118 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 118 E C 1.608 178.217 176.600 0.016 0.000 1.000 118 E CA 1.556 57.981 56.400 0.042 0.000 0.803 118 E CB -0.604 29.147 29.700 0.085 0.000 0.750 118 E HN 0.581 nan 8.360 nan 0.000 0.448 119 D N 0.440 120.838 120.400 -0.002 0.000 2.182 119 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 119 D C 1.922 178.170 176.300 -0.086 0.000 0.986 119 D CA 0.758 54.743 54.000 -0.025 0.000 0.847 119 D CB -0.084 40.691 40.800 -0.041 0.000 0.942 119 D HN 0.193 nan 8.370 nan 0.000 0.467 120 L N -0.833 120.255 121.223 -0.225 0.000 2.607 120 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 120 L C 1.197 177.954 176.870 -0.188 0.000 1.123 120 L CA 0.119 54.624 54.840 -0.558 0.000 0.890 120 L CB 0.019 41.605 42.059 -0.790 0.000 1.103 120 L HN 0.013 nan 8.230 nan 0.000 0.468 121 G N 1.390 110.172 108.800 -0.030 0.000 2.323 121 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 121 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 121 G C 0.173 175.061 174.900 -0.020 0.000 1.040 121 G CA 0.361 45.486 45.100 0.042 0.000 0.942 121 G HN 0.517 nan 8.290 nan 0.000 0.506 122 C N -1.846 117.401 119.300 -0.088 0.000 2.822 122 C HA 0.904 5.364 4.460 -0.000 0.000 0.341 122 C C 0.653 175.579 174.990 -0.107 0.000 1.301 122 C CA -1.835 57.079 59.018 -0.174 0.000 1.706 122 C CB 1.228 28.863 27.740 -0.175 0.000 2.178 122 C HN 0.478 nan 8.230 nan 0.000 0.481 123 H N 1.392 120.462 119.070 0.001 0.000 2.707 123 H HA 0.179 4.735 4.556 -0.000 0.000 0.359 123 H C 1.303 176.624 175.328 -0.013 0.000 1.113 123 H CA -0.359 55.689 56.048 -0.000 0.000 1.422 123 H CB 0.581 30.346 29.762 0.005 0.000 1.443 123 H HN 0.619 nan 8.280 nan 0.000 0.591 124 M N 1.423 121.099 119.600 0.126 0.000 2.144 124 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 124 M C 1.151 177.478 176.300 0.045 0.000 1.067 124 M CA 1.624 56.955 55.300 0.053 0.000 1.095 124 M CB -0.907 31.710 32.600 0.028 0.000 1.365 124 M HN 0.639 nan 8.290 nan 0.000 0.406 125 D N -0.963 119.477 120.400 0.066 0.000 2.392 125 D HA -0.133 4.507 4.640 -0.000 0.000 0.228 125 D C 0.672 177.003 176.300 0.051 0.000 1.003 125 D CA 0.723 54.750 54.000 0.045 0.000 0.917 125 D CB -0.384 40.434 40.800 0.030 0.000 0.890 125 D HN 0.258 nan 8.370 nan 0.000 0.532 126 D N -0.107 120.328 120.400 0.059 0.000 2.349 126 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 126 D C -0.309 175.984 176.300 -0.012 0.000 1.063 126 D CA 0.092 54.106 54.000 0.024 0.000 0.847 126 D CB 0.909 41.714 40.800 0.008 0.000 0.933 126 D HN 0.123 nan 8.370 nan 0.000 0.513 127 V N 1.396 121.304 119.914 -0.009 0.000 2.376 127 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 127 V C -0.435 175.650 176.094 -0.016 0.000 1.015 127 V CA -0.945 61.340 62.300 -0.026 0.000 0.834 127 V CB 1.703 33.506 31.823 -0.033 0.000 1.001 127 V HN -0.120 nan 8.190 nan 0.000 0.428 128 N N 3.255 121.946 118.700 -0.015 0.000 2.372 128 N HA 0.711 5.451 4.740 -0.000 0.000 0.285 128 N C -1.255 174.248 175.510 -0.011 0.000 1.008 128 N CA -0.256 52.788 53.050 -0.010 0.000 0.880 128 N CB 1.925 40.410 38.487 -0.004 0.000 1.239 128 N HN 0.420 nan 8.380 nan 0.000 0.484 129 V N 3.169 123.077 119.914 -0.011 0.000 2.588 129 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 129 V C -0.583 175.507 176.094 -0.005 0.000 1.042 129 V CA -0.722 61.573 62.300 -0.009 0.000 0.877 129 V CB 1.618 33.435 31.823 -0.011 0.000 0.996 129 V HN 0.654 nan 8.190 nan 0.000 0.425 130 K N 2.944 123.343 120.400 -0.001 0.000 2.433 130 K HA 0.984 5.304 4.320 -0.000 0.000 0.252 130 K C -0.858 175.744 176.600 0.003 0.000 1.015 130 K CA -0.822 55.466 56.287 0.001 0.000 0.860 130 K CB 2.605 35.107 32.500 0.003 0.000 1.359 130 K HN 0.769 nan 8.250 nan 0.000 0.452 131 A N 0.477 123.300 122.820 0.004 0.000 2.401 131 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 131 A C -1.007 176.580 177.584 0.004 0.000 1.075 131 A CA -0.606 51.434 52.037 0.005 0.000 0.746 131 A CB 2.093 21.099 19.000 0.011 0.000 1.277 131 A HN 0.548 nan 8.150 nan 0.000 0.425 132 T N -0.254 114.300 114.554 0.001 0.000 2.821 132 T HA 0.724 5.074 4.350 -0.000 0.000 0.306 132 T C -0.314 174.381 174.700 -0.009 0.000 1.313 132 T CA 0.334 62.433 62.100 -0.001 0.000 1.012 132 T CB 1.590 70.458 68.868 0.001 0.000 1.298 132 T HN 1.548 nan 8.240 nan 0.000 0.502 133 T N -1.167 113.380 114.554 -0.010 0.000 2.949 133 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 133 T C 0.937 175.619 174.700 -0.030 0.000 1.034 133 T CA 0.039 62.127 62.100 -0.020 0.000 1.018 133 T CB 1.240 70.102 68.868 -0.009 0.000 1.135 133 T HN 0.700 nan 8.240 nan 0.000 0.532 134 T N -1.502 113.023 114.554 -0.048 0.000 3.223 134 T HA 0.249 4.599 4.350 -0.000 0.000 0.259 134 T C 0.109 174.788 174.700 -0.035 0.000 1.015 134 T CA -0.452 61.616 62.100 -0.053 0.000 0.908 134 T CB -0.682 68.128 68.868 -0.096 0.000 1.054 134 T HN 0.803 nan 8.240 nan 0.000 0.567 135 E N 1.629 121.816 120.200 -0.021 0.000 2.389 135 E HA -0.234 4.116 4.350 -0.000 0.000 0.243 135 E C 0.235 176.830 176.600 -0.008 0.000 1.154 135 E CA 0.825 57.219 56.400 -0.010 0.000 0.723 135 E CB -1.994 27.700 29.700 -0.009 0.000 1.261 135 E HN 0.827 nan 8.360 nan 0.000 0.390 136 K N -1.883 118.512 120.400 -0.008 0.000 3.446 136 K HA -0.196 4.124 4.320 -0.000 0.000 0.312 136 K C 0.222 176.818 176.600 -0.007 0.000 1.329 136 K CA 1.200 57.487 56.287 -0.000 0.000 0.935 136 K CB -1.006 31.500 32.500 0.011 0.000 1.281 136 K HN 0.301 nan 8.250 nan 0.000 0.457 137 L N 0.679 121.886 121.223 -0.026 0.000 2.322 137 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 137 L C 1.267 178.102 176.870 -0.059 0.000 1.036 137 L CA 0.207 55.029 54.840 -0.029 0.000 0.807 137 L CB 1.454 43.497 42.059 -0.027 0.000 1.226 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 G N 1.815 110.597 108.800 -0.030 0.000 2.752 138 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.234 138 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.234 138 G C 0.179 175.064 174.900 -0.024 0.000 1.367 138 G CA 0.447 45.531 45.100 -0.027 0.000 0.879 138 G HN 0.855 nan 8.290 nan 0.000 0.563 139 F N -0.277 119.683 119.950 0.016 0.000 2.161 139 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 139 F C 2.748 178.552 175.800 0.006 0.000 1.089 139 F CA 2.598 60.602 58.000 0.008 0.000 1.282 139 F CB -1.375 37.619 39.000 -0.010 0.000 1.010 139 F HN 0.797 nan 8.300 nan 0.000 0.485 140 T N -1.827 112.319 114.554 -0.680 0.000 2.777 140 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 140 T C 2.273 176.900 174.700 -0.122 0.000 1.040 140 T CA 0.986 62.872 62.100 -0.356 0.000 1.141 140 T CB -1.529 67.064 68.868 -0.458 0.000 0.868 140 T HN 0.418 nan 8.240 nan 0.000 0.444 141 G N 1.237 109.959 108.800 -0.130 0.000 2.432 141 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 141 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 141 G C 1.816 176.728 174.900 0.020 0.000 1.135 141 G CA 0.122 45.197 45.100 -0.041 0.000 0.767 141 G HN 0.490 nan 8.290 nan 0.000 0.550 142 R N -0.089 120.435 120.500 0.041 0.000 2.323 142 R HA 0.165 4.505 4.340 -0.000 0.000 0.198 142 R C 1.758 178.136 176.300 0.131 0.000 0.988 142 R CA 0.482 56.632 56.100 0.083 0.000 1.041 142 R CB 0.024 30.380 30.300 0.093 0.000 0.926 142 R HN 0.399 nan 8.270 nan 0.000 0.476 143 G N 1.177 110.074 108.800 0.162 0.000 2.136 143 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 143 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 143 G C 0.449 175.588 174.900 0.399 0.000 0.989 143 G CA 0.403 45.673 45.100 0.282 0.000 0.682 143 G HN 0.440 nan 8.290 nan 0.000 0.522 144 E N -0.459 119.910 120.200 0.281 0.000 2.285 144 E HA 0.375 4.725 4.350 -0.000 0.000 0.194 144 E C 1.556 178.182 176.600 0.044 0.000 0.997 144 E CA 0.728 57.271 56.400 0.239 0.000 0.845 144 E CB 0.243 30.058 29.700 0.192 0.000 0.782 144 E HN 0.947 nan 8.360 nan 0.000 0.491 145 G N 0.521 109.238 108.800 -0.139 0.000 2.340 145 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 145 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 145 G C -1.634 173.021 174.900 -0.409 0.000 1.291 145 G CA -0.729 43.946 45.100 -0.708 0.000 0.841 145 G HN 0.108 nan 8.290 nan 0.000 0.500 146 I N -3.095 117.272 120.570 -0.338 0.000 2.994 146 I HA 0.951 5.121 4.170 -0.000 0.000 0.306 146 I C -0.242 175.828 176.117 -0.078 0.000 1.195 146 I CA -1.380 59.828 61.300 -0.153 0.000 1.001 146 I CB 2.021 39.946 38.000 -0.125 0.000 1.244 146 I HN 1.236 nan 8.210 nan 0.000 0.437 147 A N 2.236 125.002 122.820 -0.090 0.000 2.569 147 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 147 A C -1.577 175.904 177.584 -0.172 0.000 1.136 147 A CA -0.621 51.318 52.037 -0.165 0.000 0.710 147 A CB 1.813 20.773 19.000 -0.065 0.000 1.303 147 A HN 1.052 nan 8.150 nan 0.000 0.413 148 C N 0.329 119.457 119.300 -0.287 0.000 2.811 148 C HA 0.677 5.137 4.460 -0.000 0.000 0.352 148 C C -1.498 173.430 174.990 -0.103 0.000 1.098 148 C CA -0.436 58.494 59.018 -0.147 0.000 1.295 148 C CB 1.011 28.673 27.740 -0.129 0.000 1.758 148 C HN 0.853 nan 8.230 nan 0.000 0.488 149 E N 2.553 122.786 120.200 0.055 0.000 2.179 149 E HA 0.725 5.075 4.350 -0.000 0.000 0.275 149 E C -0.469 176.136 176.600 0.008 0.000 0.945 149 E CA -0.163 56.310 56.400 0.123 0.000 0.792 149 E CB 2.124 31.949 29.700 0.209 0.000 1.125 149 E HN 0.902 nan 8.360 nan 0.000 0.397 150 A N 1.822 124.593 122.820 -0.081 0.000 2.515 150 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 150 A C -0.782 176.758 177.584 -0.074 0.000 1.059 150 A CA -0.705 51.293 52.037 -0.066 0.000 0.698 150 A CB 1.431 20.391 19.000 -0.067 0.000 1.289 150 A HN 0.341 nan 8.150 nan 0.000 0.404 151 V N -1.876 118.035 119.914 -0.004 0.000 2.962 151 V HA 1.030 5.150 4.120 -0.000 0.000 0.313 151 V C -0.247 175.854 176.094 0.012 0.000 1.099 151 V CA -0.309 62.011 62.300 0.034 0.000 0.971 151 V CB 1.273 33.143 31.823 0.080 0.000 1.028 151 V HN 2.343 nan 8.190 nan 0.000 0.430 152 A N 3.126 125.957 122.820 0.019 0.000 2.549 152 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 152 A C -1.764 175.831 177.584 0.019 0.000 1.061 152 A CA -0.587 51.453 52.037 0.005 0.000 0.690 152 A CB 1.897 20.890 19.000 -0.011 0.000 1.287 152 A HN 1.294 nan 8.150 nan 0.000 0.402 153 L N 1.956 123.192 121.223 0.022 0.000 2.325 153 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 153 L C -0.811 176.096 176.870 0.062 0.000 1.004 153 L CA -0.125 54.738 54.840 0.039 0.000 0.823 153 L CB 1.274 43.356 42.059 0.040 0.000 1.236 153 L HN 0.698 nan 8.230 nan 0.000 0.415 154 L N 4.711 125.981 121.223 0.078 0.000 2.334 154 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 154 L C -0.507 176.471 176.870 0.180 0.000 1.018 154 L CA -0.808 54.120 54.840 0.147 0.000 0.811 154 L CB 1.849 43.966 42.059 0.097 0.000 1.271 154 L HN 0.439 nan 8.230 nan 0.000 0.443 155 I N 1.361 122.066 120.570 0.226 0.000 2.377 155 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 155 I C -0.061 176.177 176.117 0.202 0.000 0.987 155 I CA -0.661 60.747 61.300 0.180 0.000 1.185 155 I CB 1.512 39.586 38.000 0.124 0.000 1.341 155 I HN 0.634 nan 8.210 nan 0.000 0.455 156 K N 0.000 120.481 120.400 0.135 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.292 56.287 0.009 0.000 0.838 156 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543