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 2hfn_1_F DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.759 174.600 0.265 0.000 1.055 5 S CA 0.000 58.315 58.200 0.191 0.000 1.107 5 S CB 0.000 63.261 63.200 0.101 0.000 0.593 6 L N 3.111 124.442 121.223 0.180 0.000 2.462 6 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 6 L C -0.972 176.010 176.870 0.188 0.000 1.166 6 L CA 0.576 55.513 54.840 0.161 0.000 0.880 6 L CB -0.197 41.908 42.059 0.077 0.000 1.142 6 L HN 0.384 nan 8.230 nan 0.000 0.473 7 Y N 4.352 124.671 120.300 0.032 0.000 2.545 7 Y HA 0.628 5.178 4.550 -0.000 0.000 0.348 7 Y C -0.236 175.688 175.900 0.039 0.000 1.002 7 Y CA -0.811 57.307 58.100 0.030 0.000 1.039 7 Y CB 1.621 40.096 38.460 0.025 0.000 1.271 7 Y HN 0.550 nan 8.280 nan 0.000 0.467 8 R N 3.028 123.599 120.500 0.117 0.000 2.686 8 R HA 0.753 5.093 4.340 -0.000 0.000 0.286 8 R C -2.257 174.108 176.300 0.109 0.000 0.969 8 R CA -0.795 55.370 56.100 0.109 0.000 0.898 8 R CB 1.596 31.940 30.300 0.074 0.000 1.183 8 R HN 0.808 nan 8.270 nan 0.000 0.456 9 L N 5.512 126.786 121.223 0.085 0.000 2.385 9 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 9 L C -1.449 175.448 176.870 0.045 0.000 0.990 9 L CA -0.687 54.177 54.840 0.040 0.000 0.821 9 L CB 1.783 43.830 42.059 -0.019 0.000 1.279 9 L HN 0.650 nan 8.230 nan 0.000 0.412 10 I N 5.064 125.652 120.570 0.029 0.000 2.436 10 I HA 0.429 4.598 4.170 -0.000 0.000 0.289 10 I C -1.176 174.989 176.117 0.080 0.000 1.010 10 I CA -0.663 60.646 61.300 0.016 0.000 1.098 10 I CB 1.640 39.629 38.000 -0.018 0.000 1.266 10 I HN 0.553 nan 8.210 nan 0.000 0.434 11 Y N 3.867 124.169 120.300 0.003 0.000 2.609 11 Y HA 0.825 5.375 4.550 -0.000 0.000 0.342 11 Y C -0.667 175.282 175.900 0.082 0.000 1.058 11 Y CA -1.105 57.019 58.100 0.039 0.000 1.055 11 Y CB 1.433 39.956 38.460 0.105 0.000 1.292 11 Y HN 0.531 nan 8.280 nan 0.000 0.476 12 S N 1.126 116.923 115.700 0.161 0.000 2.600 12 S HA 0.931 5.401 4.470 -0.000 0.000 0.300 12 S C -0.748 174.040 174.600 0.312 0.000 1.087 12 S CA -0.069 58.197 58.200 0.110 0.000 0.965 12 S CB 1.544 64.777 63.200 0.055 0.000 1.089 12 S HN 1.529 nan 8.310 nan 0.000 0.496 13 S N 0.576 116.451 115.700 0.291 0.000 2.671 13 S HA 0.596 5.066 4.470 -0.000 0.000 0.277 13 S C -1.892 172.810 174.600 0.169 0.000 1.165 13 S CA -0.946 57.401 58.200 0.244 0.000 0.822 13 S CB 1.399 64.808 63.200 0.347 0.000 1.150 13 S HN 0.615 nan 8.310 nan 0.000 0.479 14 Q N 1.187 120.959 119.800 -0.047 0.000 2.372 14 Q HA 0.486 4.826 4.340 -0.000 0.000 0.259 14 Q C 0.318 176.289 176.000 -0.048 0.000 0.993 14 Q CA -0.159 55.533 55.803 -0.185 0.000 0.854 14 Q CB 1.057 29.451 28.738 -0.574 0.000 1.231 14 Q HN 0.954 nan 8.270 nan 0.000 0.462 15 G N 2.433 111.341 108.800 0.181 0.000 2.483 15 G HA2 0.370 4.330 3.960 -0.000 0.000 0.248 15 G HA3 0.370 4.330 3.960 -0.000 0.000 0.248 15 G C 0.465 175.494 174.900 0.215 0.000 1.248 15 G CA -0.568 44.729 45.100 0.329 0.000 0.838 15 G HN 0.710 nan 8.290 nan 0.000 0.566 16 I N 0.521 121.241 120.570 0.250 0.000 2.892 16 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 16 I C -1.594 174.609 176.117 0.144 0.000 1.205 16 I CA -1.530 59.896 61.300 0.209 0.000 1.409 16 I CB 0.733 38.839 38.000 0.176 0.000 1.367 16 I HN 0.215 nan 8.210 nan 0.000 0.597 17 P HA -0.111 nan 4.420 nan 0.000 0.219 17 P C 0.737 178.078 177.300 0.069 0.000 1.146 17 P CA 1.381 64.532 63.100 0.085 0.000 0.808 17 P CB -0.173 31.566 31.700 0.065 0.000 0.779 18 N N -0.385 118.351 118.700 0.061 0.000 2.348 18 N HA -0.098 4.641 4.740 -0.000 0.000 0.185 18 N C 0.471 175.997 175.510 0.027 0.000 1.019 18 N CA 0.525 53.598 53.050 0.040 0.000 0.880 18 N CB -1.102 37.406 38.487 0.035 0.000 0.965 18 N HN 0.230 nan 8.380 nan 0.000 0.437 19 L N 1.547 122.785 121.223 0.025 0.000 2.559 19 L HA -0.028 4.312 4.340 -0.000 0.000 0.274 19 L C 0.564 177.414 176.870 -0.033 0.000 1.205 19 L CA 0.329 55.149 54.840 -0.034 0.000 0.907 19 L CB 0.186 42.157 42.059 -0.145 0.000 1.153 19 L HN 0.152 nan 8.230 nan 0.000 0.490 20 Q N 4.330 124.105 119.800 -0.042 0.000 2.297 20 Q HA 0.310 4.650 4.340 -0.000 0.000 0.268 20 Q C -1.670 174.305 176.000 -0.042 0.000 1.045 20 Q CA -1.978 53.810 55.803 -0.024 0.000 0.861 20 Q CB 1.322 30.052 28.738 -0.013 0.000 1.344 20 Q HN 0.248 nan 8.270 nan 0.000 0.452 21 P HA -0.252 nan 4.420 nan 0.000 0.218 21 P C 1.187 178.470 177.300 -0.028 0.000 1.152 21 P CA 1.622 64.712 63.100 -0.017 0.000 0.857 21 P CB 0.439 32.137 31.700 -0.003 0.000 0.787 22 Q N -0.403 119.382 119.800 -0.026 0.000 2.224 22 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 22 Q C 1.597 177.575 176.000 -0.037 0.000 0.970 22 Q CA 1.551 57.338 55.803 -0.027 0.000 0.865 22 Q CB -0.939 27.788 28.738 -0.020 0.000 0.922 22 Q HN 0.247 nan 8.270 nan 0.000 0.445 23 D N -0.622 119.750 120.400 -0.046 0.000 2.144 23 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 23 D C 1.530 177.790 176.300 -0.066 0.000 0.978 23 D CA 0.650 54.616 54.000 -0.055 0.000 0.833 23 D CB 0.097 40.862 40.800 -0.058 0.000 0.961 23 D HN 0.235 nan 8.370 nan 0.000 0.470 24 L N 1.195 122.375 121.223 -0.072 0.000 2.046 24 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 24 L C 2.320 179.162 176.870 -0.045 0.000 1.077 24 L CA 1.394 56.202 54.840 -0.055 0.000 0.747 24 L CB -1.008 41.022 42.059 -0.049 0.000 0.896 24 L HN -0.015 nan 8.230 nan 0.000 0.432 25 K N -0.456 119.919 120.400 -0.042 0.000 2.057 25 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 25 K C 1.696 178.271 176.600 -0.043 0.000 1.050 25 K CA 1.356 57.619 56.287 -0.040 0.000 0.935 25 K CB 0.072 32.552 32.500 -0.032 0.000 0.715 25 K HN 0.218 nan 8.250 nan 0.000 0.439 26 D N 0.838 121.210 120.400 -0.045 0.000 2.097 26 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 26 D C 1.909 178.173 176.300 -0.060 0.000 0.989 26 D CA 1.279 55.250 54.000 -0.047 0.000 0.827 26 D CB -0.204 40.568 40.800 -0.047 0.000 0.966 26 D HN 0.265 nan 8.370 nan 0.000 0.456 27 I N 0.721 121.243 120.570 -0.080 0.000 2.163 27 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 27 I C 2.580 178.649 176.117 -0.081 0.000 1.085 27 I CA 0.670 61.905 61.300 -0.108 0.000 1.347 27 I CB -0.130 37.771 38.000 -0.165 0.000 1.044 27 I HN 0.050 nan 8.210 nan 0.000 0.408 28 L N 0.573 121.758 121.223 -0.064 0.000 2.012 28 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 28 L C 2.582 179.428 176.870 -0.041 0.000 1.073 28 L CA 1.942 56.751 54.840 -0.052 0.000 0.748 28 L CB -0.444 41.583 42.059 -0.054 0.000 0.891 28 L HN 0.355 nan 8.230 nan 0.000 0.431 29 E N -0.820 119.357 120.200 -0.039 0.000 2.077 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 29 E C 2.186 178.772 176.600 -0.023 0.000 0.989 29 E CA 1.392 57.776 56.400 -0.027 0.000 0.800 29 E CB 0.011 29.696 29.700 -0.026 0.000 0.746 29 E HN 0.434 nan 8.360 nan 0.000 0.452 30 S N 0.893 116.573 115.700 -0.033 0.000 2.356 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 30 S C 2.281 176.867 174.600 -0.024 0.000 1.032 30 S CA 1.542 59.722 58.200 -0.032 0.000 1.005 30 S CB -0.259 62.911 63.200 -0.049 0.000 0.867 30 S HN 0.381 nan 8.310 nan 0.000 0.449 31 S N 1.675 117.358 115.700 -0.028 0.000 2.383 31 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 31 S C 1.754 176.361 174.600 0.011 0.000 1.026 31 S CA 0.801 58.994 58.200 -0.011 0.000 0.981 31 S CB -0.540 62.650 63.200 -0.016 0.000 0.818 31 S HN 0.531 nan 8.310 nan 0.000 0.472 32 Q N 0.436 120.241 119.800 0.009 0.000 2.297 32 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 32 Q C 2.329 178.344 176.000 0.025 0.000 0.962 32 Q CA 0.791 56.611 55.803 0.028 0.000 0.879 32 Q CB -0.113 28.638 28.738 0.023 0.000 0.947 32 Q HN 0.614 nan 8.270 nan 0.000 0.462 33 R N 0.444 120.951 120.500 0.012 0.000 2.075 33 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 33 R C 1.598 177.906 176.300 0.013 0.000 1.114 33 R CA 1.205 57.311 56.100 0.010 0.000 0.972 33 R CB 0.272 30.573 30.300 0.001 0.000 0.869 33 R HN 0.190 nan 8.270 nan 0.000 0.437 34 N N 0.226 118.932 118.700 0.011 0.000 2.305 34 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 34 N C 1.187 176.711 175.510 0.022 0.000 1.019 34 N CA 0.789 53.846 53.050 0.012 0.000 0.869 34 N CB -0.342 38.147 38.487 0.005 0.000 1.000 34 N HN 0.164 nan 8.380 nan 0.000 0.431 35 N N 1.491 120.209 118.700 0.030 0.000 2.069 35 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 35 N C -1.039 174.499 175.510 0.046 0.000 1.031 35 N CA 1.171 54.247 53.050 0.042 0.000 0.852 35 N CB -1.494 37.025 38.487 0.054 0.000 1.018 35 N HN 0.236 nan 8.380 nan 0.000 0.423 36 P HA -0.099 nan 4.420 nan 0.000 0.215 36 P C 1.015 178.336 177.300 0.035 0.000 1.157 36 P CA 1.797 64.925 63.100 0.046 0.000 0.874 36 P CB -0.116 31.611 31.700 0.045 0.000 0.790 37 A N -0.603 122.235 122.820 0.029 0.000 1.972 37 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 37 A C 1.905 179.504 177.584 0.025 0.000 1.169 37 A CA 1.645 53.696 52.037 0.024 0.000 0.635 37 A CB -1.219 17.792 19.000 0.019 0.000 0.810 37 A HN 0.144 nan 8.150 nan 0.000 0.446 38 N N -0.719 117.998 118.700 0.029 0.000 2.398 38 N HA 0.136 4.876 4.740 -0.000 0.000 0.188 38 N C 1.125 176.658 175.510 0.037 0.000 1.122 38 N CA 0.939 54.008 53.050 0.031 0.000 0.866 38 N CB 0.176 38.682 38.487 0.032 0.000 0.970 38 N HN 0.596 nan 8.380 nan 0.000 0.462 39 G N 0.675 109.499 108.800 0.039 0.000 2.179 39 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 39 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 39 G C -0.026 174.908 174.900 0.057 0.000 1.010 39 G CA -0.111 45.016 45.100 0.044 0.000 0.736 39 G HN 0.219 nan 8.290 nan 0.000 0.513 40 I N 1.651 122.257 120.570 0.061 0.000 2.396 40 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 40 I C 1.040 177.209 176.117 0.086 0.000 0.999 40 I CA 0.314 61.657 61.300 0.073 0.000 1.310 40 I CB 0.880 38.921 38.000 0.068 0.000 1.404 40 I HN 0.334 nan 8.210 nan 0.000 0.496 41 T N 1.655 116.269 114.554 0.101 0.000 2.916 41 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 41 T C -0.097 174.677 174.700 0.124 0.000 1.064 41 T CA -0.505 61.673 62.100 0.130 0.000 1.011 41 T CB 2.694 71.647 68.868 0.142 0.000 1.152 41 T HN 0.989 nan 8.240 nan 0.000 0.510 42 G N -0.133 108.752 108.800 0.142 0.000 2.367 42 G HA2 0.462 4.422 3.960 -0.000 0.000 0.272 42 G HA3 0.462 4.422 3.960 -0.000 0.000 0.272 42 G C -2.466 172.436 174.900 0.002 0.000 1.271 42 G CA -0.257 44.847 45.100 0.007 0.000 0.893 42 G HN 1.300 nan 8.290 nan 0.000 0.485 43 L N -0.625 120.499 121.223 -0.164 0.000 2.513 43 L HA 0.885 5.225 4.340 -0.000 0.000 0.261 43 L C -1.843 174.966 176.870 -0.101 0.000 0.945 43 L CA -0.717 54.065 54.840 -0.097 0.000 0.848 43 L CB 1.924 43.905 42.059 -0.130 0.000 1.334 43 L HN 1.036 nan 8.230 nan 0.000 0.407 44 L N 4.786 125.995 121.223 -0.024 0.000 2.341 44 L HA 0.799 5.139 4.340 -0.000 0.000 0.278 44 L C -1.238 175.691 176.870 0.099 0.000 1.005 44 L CA 0.081 54.933 54.840 0.020 0.000 0.818 44 L CB 1.574 43.647 42.059 0.023 0.000 1.259 44 L HN 0.786 nan 8.230 nan 0.000 0.418 45 C N 4.120 123.511 119.300 0.152 0.000 2.417 45 C HA 0.500 4.960 4.460 -0.000 0.000 0.324 45 C C -0.935 174.216 174.990 0.269 0.000 1.240 45 C CA -0.692 58.446 59.018 0.200 0.000 1.632 45 C CB 0.866 28.742 27.740 0.226 0.000 2.241 45 C HN 0.711 nan 8.230 nan 0.000 0.499 46 Y N 2.181 122.520 120.300 0.065 0.000 2.345 46 Y HA 0.538 5.088 4.550 -0.000 0.000 0.331 46 Y C 0.069 175.900 175.900 -0.116 0.000 0.959 46 Y CA -0.202 57.834 58.100 -0.107 0.000 1.204 46 Y CB 1.257 39.627 38.460 -0.150 0.000 1.135 46 Y HN 0.612 nan 8.280 nan 0.000 0.477 47 S N 6.367 121.695 115.700 -0.619 0.000 2.532 47 S HA 0.401 4.871 4.470 -0.000 0.000 0.256 47 S C -1.150 172.971 174.600 -0.798 0.000 1.298 47 S CA -0.907 56.958 58.200 -0.558 0.000 1.166 47 S CB -0.415 62.614 63.200 -0.285 0.000 1.022 47 S HN 0.592 nan 8.310 nan 0.000 0.480 48 K N 4.455 124.230 120.400 -1.042 0.000 2.434 48 K HA -0.019 4.301 4.320 -0.000 0.000 0.266 48 K C -1.788 174.570 176.600 -0.403 0.000 1.096 48 K CA -0.240 55.583 56.287 -0.774 0.000 1.182 48 K CB -0.162 32.123 32.500 -0.358 0.000 0.813 48 K HN 0.373 nan 8.250 nan 0.000 0.490 49 P HA 0.161 nan 4.420 nan 0.000 0.274 49 P C -0.637 176.503 177.300 -0.267 0.000 1.352 49 P CA -0.219 62.740 63.100 -0.235 0.000 0.947 49 P CB 0.726 32.401 31.700 -0.042 0.000 1.437 50 A N 0.258 122.865 122.820 -0.355 0.000 2.371 50 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 50 A C -0.539 176.895 177.584 -0.249 0.000 1.089 50 A CA -0.112 51.800 52.037 -0.209 0.000 0.794 50 A CB -0.065 18.845 19.000 -0.150 0.000 1.029 50 A HN 0.054 nan 8.150 nan 0.000 0.488 51 F N 0.487 120.504 119.950 0.112 0.000 2.458 51 F HA 0.600 5.127 4.527 0.000 0.000 0.330 51 F C -0.082 175.695 175.800 -0.037 0.000 1.082 51 F CA -0.693 57.373 58.000 0.110 0.000 0.995 51 F CB 2.053 41.153 39.000 0.167 0.000 1.170 51 F HN 0.447 nan 8.300 nan 0.000 0.478 52 L N 3.166 124.464 121.223 0.125 0.000 2.409 52 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 52 L C -1.256 175.516 176.870 -0.162 0.000 0.980 52 L CA -0.240 54.555 54.840 -0.076 0.000 0.826 52 L CB 1.801 43.849 42.059 -0.018 0.000 1.268 52 L HN 0.700 nan 8.230 nan 0.000 0.407 53 Q N 3.182 122.712 119.800 -0.450 0.000 2.359 53 Q HA 0.681 5.021 4.340 -0.000 0.000 0.274 53 Q C -2.082 173.739 176.000 -0.298 0.000 1.074 53 Q CA -0.700 54.877 55.803 -0.376 0.000 0.810 53 Q CB 2.859 31.357 28.738 -0.401 0.000 1.342 53 Q HN 0.630 nan 8.270 nan 0.000 0.427 54 V N 5.633 125.399 119.914 -0.246 0.000 2.459 54 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 54 V C -1.313 174.702 176.094 -0.131 0.000 1.029 54 V CA -0.500 61.661 62.300 -0.230 0.000 0.874 54 V CB 1.325 32.849 31.823 -0.497 0.000 0.985 54 V HN 0.782 nan 8.190 nan 0.000 0.438 55 L N 6.233 127.454 121.223 -0.003 0.000 2.346 55 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 55 L C -0.367 176.549 176.870 0.077 0.000 1.006 55 L CA -0.517 54.358 54.840 0.059 0.000 0.817 55 L CB 2.048 44.183 42.059 0.127 0.000 1.272 55 L HN 0.609 nan 8.230 nan 0.000 0.421 56 E N 1.236 121.495 120.200 0.097 0.000 2.288 56 E HA 0.830 5.180 4.350 -0.000 0.000 0.268 56 E C -0.344 176.325 176.600 0.115 0.000 0.885 56 E CA -0.731 55.744 56.400 0.125 0.000 0.767 56 E CB 2.874 32.667 29.700 0.155 0.000 1.220 56 E HN 0.777 nan 8.360 nan 0.000 0.427 57 G N 1.354 110.228 108.800 0.124 0.000 2.345 57 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.285 57 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.285 57 G C -1.298 173.674 174.900 0.120 0.000 1.297 57 G CA -1.032 44.131 45.100 0.104 0.000 0.875 57 G HN 0.461 nan 8.290 nan 0.000 0.506 58 E N -0.653 119.600 120.200 0.087 0.000 2.413 58 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 58 E C 1.530 178.154 176.600 0.039 0.000 1.015 58 E CA 0.268 56.715 56.400 0.079 0.000 0.916 58 E CB 1.131 30.859 29.700 0.047 0.000 0.947 58 E HN 0.642 nan 8.360 nan 0.000 0.440 59 C N 3.795 123.082 119.300 -0.021 0.000 2.349 59 C HA -0.247 4.213 4.460 -0.000 0.000 0.274 59 C C 2.387 177.274 174.990 -0.172 0.000 1.178 59 C CA 1.813 60.656 59.018 -0.292 0.000 1.769 59 C CB -0.753 26.668 27.740 -0.531 0.000 2.047 59 C HN 1.008 nan 8.230 nan 0.000 0.448 60 E N -0.868 119.275 120.200 -0.095 0.000 2.070 60 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 60 E C 2.286 178.881 176.600 -0.007 0.000 1.004 60 E CA 1.704 58.077 56.400 -0.046 0.000 0.805 60 E CB -0.162 29.522 29.700 -0.027 0.000 0.744 60 E HN 0.669 nan 8.360 nan 0.000 0.451 61 Q N -0.051 119.753 119.800 0.006 0.000 2.079 61 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 61 Q C 2.435 178.463 176.000 0.047 0.000 0.974 61 Q CA 0.979 56.800 55.803 0.029 0.000 0.840 61 Q CB -0.398 28.361 28.738 0.035 0.000 0.898 61 Q HN 0.267 nan 8.270 nan 0.000 0.430 62 V N 1.865 121.806 119.914 0.045 0.000 2.295 62 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 62 V C 1.754 177.901 176.094 0.088 0.000 1.049 62 V CA 2.070 64.412 62.300 0.069 0.000 1.024 62 V CB -0.697 31.172 31.823 0.076 0.000 0.648 62 V HN 0.380 nan 8.190 nan 0.000 0.447 63 N N -0.399 118.345 118.700 0.072 0.000 2.142 63 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 63 N C 2.002 177.671 175.510 0.266 0.000 1.023 63 N CA 1.090 54.253 53.050 0.188 0.000 0.852 63 N CB -0.166 38.409 38.487 0.146 0.000 0.998 63 N HN 0.426 nan 8.380 nan 0.000 0.424 64 E N 0.618 120.900 120.200 0.137 0.000 2.051 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 64 E C 1.428 178.080 176.600 0.086 0.000 0.991 64 E CA 1.344 57.806 56.400 0.103 0.000 0.799 64 E CB -0.206 29.524 29.700 0.049 0.000 0.748 64 E HN 0.290 nan 8.360 nan 0.000 0.449 65 T N 0.317 114.914 114.554 0.071 0.000 2.737 65 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 65 T C 1.655 176.358 174.700 0.005 0.000 1.038 65 T CA 1.450 63.575 62.100 0.041 0.000 1.144 65 T CB -0.620 68.281 68.868 0.055 0.000 0.866 65 T HN 0.340 nan 8.240 nan 0.000 0.434 66 Y N 1.604 121.848 120.300 -0.093 0.000 2.097 66 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 66 Y C 2.642 178.360 175.900 -0.302 0.000 1.152 66 Y CA 1.698 59.649 58.100 -0.248 0.000 1.136 66 Y CB -0.329 37.926 38.460 -0.342 0.000 0.975 66 Y HN 0.347 nan 8.280 nan 0.000 0.498 67 H N -0.251 118.705 119.070 -0.191 0.000 2.457 67 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 67 H C 2.331 177.525 175.328 -0.223 0.000 1.064 67 H CA 1.525 57.428 56.048 -0.242 0.000 1.330 67 H CB -0.176 29.551 29.762 -0.058 0.000 1.395 67 H HN 0.390 nan 8.280 nan 0.000 0.541 68 R N 0.945 121.401 120.500 -0.072 0.000 2.066 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 68 R C 2.352 178.574 176.300 -0.129 0.000 1.131 68 R CA 0.965 57.021 56.100 -0.074 0.000 0.955 68 R CB -0.201 30.075 30.300 -0.039 0.000 0.851 68 R HN 0.143 nan 8.270 nan 0.000 0.432 69 I N 0.374 120.828 120.570 -0.194 0.000 2.194 69 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 69 I C 2.419 178.458 176.117 -0.131 0.000 1.093 69 I CA 1.317 62.509 61.300 -0.180 0.000 1.355 69 I CB -0.364 37.510 38.000 -0.209 0.000 1.046 69 I HN 0.173 nan 8.210 nan 0.000 0.413 70 V N 0.637 120.319 119.914 -0.387 0.000 2.469 70 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 70 V C 2.100 178.111 176.094 -0.138 0.000 1.064 70 V CA 2.001 64.088 62.300 -0.354 0.000 1.066 70 V CB -0.453 31.078 31.823 -0.487 0.000 0.667 70 V HN 0.522 nan 8.190 nan 0.000 0.461 71 Q N -0.159 119.583 119.800 -0.096 0.000 2.488 71 Q HA -0.003 4.337 4.340 -0.000 0.000 0.211 71 Q C 0.699 176.698 176.000 -0.000 0.000 0.967 71 Q CA 0.426 56.204 55.803 -0.040 0.000 0.926 71 Q CB -0.114 28.600 28.738 -0.040 0.000 0.992 71 Q HN 0.635 nan 8.270 nan 0.000 0.506 72 D N 0.660 121.080 120.400 0.033 0.000 2.383 72 D HA -0.014 4.626 4.640 -0.000 0.000 0.252 72 D C 1.002 177.367 176.300 0.109 0.000 1.166 72 D CA 0.486 54.508 54.000 0.037 0.000 0.879 72 D CB 1.038 41.806 40.800 -0.053 0.000 1.164 72 D HN 0.341 nan 8.370 nan 0.000 0.462 73 E N 4.089 124.324 120.200 0.057 0.000 2.267 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 73 E C 1.827 178.497 176.600 0.117 0.000 0.998 73 E CA 1.133 57.578 56.400 0.075 0.000 0.830 73 E CB -0.405 29.318 29.700 0.038 0.000 0.751 73 E HN 0.574 nan 8.360 nan 0.000 0.491 74 R N -0.671 119.884 120.500 0.091 0.000 2.313 74 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 74 R C 0.698 177.145 176.300 0.246 0.000 0.958 74 R CA 0.842 56.998 56.100 0.095 0.000 1.047 74 R CB -0.189 30.098 30.300 -0.023 0.000 0.955 74 R HN 0.894 nan 8.270 nan 0.000 0.481 75 H N -2.137 117.006 119.070 0.123 0.000 2.990 75 H HA 0.392 4.948 4.556 -0.000 0.000 0.336 75 H C -0.951 174.463 175.328 0.142 0.000 1.306 75 H CA -1.320 54.822 56.048 0.157 0.000 1.118 75 H CB 1.355 31.238 29.762 0.201 0.000 1.856 75 H HN 0.010 nan 8.280 nan 0.000 0.538 76 H N -1.252 117.858 119.070 0.065 0.000 2.960 76 H HA 0.329 4.885 4.556 -0.000 0.000 0.323 76 H C -0.833 174.467 175.328 -0.047 0.000 1.326 76 H CA -0.609 55.413 56.048 -0.043 0.000 1.124 76 H CB 1.422 31.198 29.762 0.023 0.000 1.853 76 H HN 0.784 nan 8.280 nan 0.000 0.536 77 S N 1.057 116.839 115.700 0.136 0.000 3.628 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.373 77 S C -2.426 172.180 174.600 0.010 0.000 0.968 77 S CA 0.476 58.734 58.200 0.098 0.000 1.215 77 S CB -1.730 61.588 63.200 0.197 0.000 0.912 77 S HN 0.659 nan 8.310 nan 0.000 0.495 78 P HA 0.210 nan 4.420 nan 0.000 0.268 78 P C -0.504 176.853 177.300 0.095 0.000 1.205 78 P CA 0.161 63.265 63.100 0.006 0.000 0.771 78 P CB 0.515 32.142 31.700 -0.122 0.000 0.858 79 Q N 2.703 122.604 119.800 0.168 0.000 2.347 79 Q HA 0.404 4.744 4.340 -0.000 0.000 0.265 79 Q C 0.011 176.106 176.000 0.159 0.000 1.024 79 Q CA -0.600 55.282 55.803 0.130 0.000 0.731 79 Q CB 1.417 30.215 28.738 0.101 0.000 1.245 79 Q HN 0.511 nan 8.270 nan 0.000 0.472 80 I N 3.130 123.755 120.570 0.092 0.000 2.598 80 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 80 I C 1.410 177.546 176.117 0.032 0.000 1.140 80 I CA 0.336 61.649 61.300 0.022 0.000 1.420 80 I CB 0.521 38.458 38.000 -0.105 0.000 1.387 80 I HN 0.578 nan 8.210 nan 0.000 0.553 81 I N 3.991 124.584 120.570 0.038 0.000 2.810 81 I HA 0.149 4.319 4.170 -0.000 0.000 0.262 81 I C 0.811 176.935 176.117 0.011 0.000 1.131 81 I CA 0.560 61.876 61.300 0.026 0.000 1.453 81 I CB 0.316 38.331 38.000 0.024 0.000 1.161 81 I HN 0.626 nan 8.210 nan 0.000 0.444 82 E N -0.149 120.053 120.200 0.003 0.000 2.354 82 E HA 0.326 4.676 4.350 -0.000 0.000 0.283 82 E C -1.975 174.624 176.600 -0.003 0.000 0.938 82 E CA -0.555 55.846 56.400 0.001 0.000 0.777 82 E CB 2.797 32.499 29.700 0.004 0.000 1.222 82 E HN 0.098 nan 8.360 nan 0.000 0.423 83 C N 6.477 125.783 119.300 0.010 0.000 2.516 83 C HA 0.837 5.297 4.460 -0.000 0.000 0.338 83 C C -1.255 173.776 174.990 0.068 0.000 1.132 83 C CA -0.308 58.745 59.018 0.057 0.000 1.310 83 C CB 0.037 27.807 27.740 0.051 0.000 1.898 83 C HN 0.792 nan 8.230 nan 0.000 0.452 84 M N 5.263 124.843 119.600 -0.033 0.000 2.603 84 M HA 0.641 5.121 4.480 -0.000 0.000 0.275 84 M C -3.140 172.664 176.300 -0.826 0.000 1.226 84 M CA -1.498 53.624 55.300 -0.296 0.000 0.870 84 M CB 1.512 34.015 32.600 -0.162 0.000 1.716 84 M HN 0.197 nan 8.290 nan 0.000 0.482 85 P HA 0.338 nan 4.420 nan 0.000 0.269 85 P C -1.106 175.974 177.300 -0.366 0.000 1.209 85 P CA -0.119 62.462 63.100 -0.866 0.000 0.776 85 P CB 0.287 31.696 31.700 -0.485 0.000 0.876 86 I N -0.916 119.524 120.570 -0.218 0.000 2.740 86 I HA 0.544 4.714 4.170 -0.000 0.000 0.303 86 I C 0.919 177.003 176.117 -0.056 0.000 1.044 86 I CA -1.195 60.046 61.300 -0.099 0.000 1.064 86 I CB 2.442 40.416 38.000 -0.042 0.000 1.249 86 I HN -0.010 nan 8.210 nan 0.000 0.433 87 R N 2.500 122.976 120.500 -0.040 0.000 2.115 87 R HA 0.108 4.448 4.340 -0.000 0.000 0.226 87 R C 0.298 176.589 176.300 -0.015 0.000 1.100 87 R CA 0.976 57.060 56.100 -0.026 0.000 0.980 87 R CB -0.664 29.620 30.300 -0.026 0.000 0.875 87 R HN 0.838 nan 8.270 nan 0.000 0.445 88 R N -0.739 119.753 120.500 -0.014 0.000 2.664 88 R HA 0.404 4.744 4.340 -0.000 0.000 0.266 88 R C -1.100 175.197 176.300 -0.005 0.000 1.046 88 R CA -0.823 55.271 56.100 -0.011 0.000 0.885 88 R CB 1.520 31.806 30.300 -0.023 0.000 1.254 88 R HN -0.202 nan 8.270 nan 0.000 0.465 89 R N 0.917 121.419 120.500 0.003 0.000 2.615 89 R HA 0.187 4.527 4.340 -0.000 0.000 0.270 89 R C 0.032 176.304 176.300 -0.046 0.000 1.081 89 R CA 0.027 56.140 56.100 0.021 0.000 1.154 89 R CB 0.525 30.850 30.300 0.041 0.000 1.063 89 R HN 0.743 nan 8.270 nan 0.000 0.519 90 N N -0.264 118.385 118.700 -0.084 0.000 2.257 90 N HA 0.101 4.841 4.740 -0.000 0.000 0.200 90 N C -0.351 174.816 175.510 -0.571 0.000 1.163 90 N CA 0.071 52.898 53.050 -0.371 0.000 0.891 90 N CB 0.601 38.744 38.487 -0.574 0.000 1.067 90 N HN 0.369 nan 8.380 nan 0.000 0.497 91 F N 1.390 121.339 119.950 -0.001 0.000 2.791 91 F HA 0.232 4.759 4.527 -0.000 0.000 0.308 91 F C 1.580 177.378 175.800 -0.003 0.000 1.138 91 F CA -0.402 57.609 58.000 0.017 0.000 1.294 91 F CB 0.407 39.440 39.000 0.055 0.000 0.975 91 F HN 0.023 nan 8.300 nan 0.000 0.512 92 E N 0.661 120.885 120.200 0.040 0.000 2.338 92 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 92 E C 1.792 178.339 176.600 -0.087 0.000 1.007 92 E CA 1.396 57.796 56.400 0.000 0.000 0.849 92 E CB -0.745 28.937 29.700 -0.031 0.000 0.774 92 E HN 0.428 nan 8.360 nan 0.000 0.506 93 V N -2.776 117.006 119.914 -0.220 0.000 2.667 93 V HA 0.036 4.156 4.120 -0.000 0.000 0.252 93 V C 0.659 176.382 176.094 -0.619 0.000 1.065 93 V CA 0.489 62.468 62.300 -0.536 0.000 1.083 93 V CB -1.116 30.212 31.823 -0.826 0.000 0.692 93 V HN 0.198 nan 8.190 nan 0.000 0.468 94 W N 0.079 121.419 121.300 0.067 0.000 2.702 94 W HA 0.635 5.295 4.660 0.000 0.000 0.331 94 W C 1.578 178.132 176.519 0.057 0.000 1.049 94 W CA -0.060 57.319 57.345 0.057 0.000 1.230 94 W CB 1.795 31.291 29.460 0.059 0.000 1.408 94 W HN -0.074 nan 8.180 nan 0.000 0.492 95 S N 1.482 117.355 115.700 0.288 0.000 2.382 95 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 95 S C 0.480 175.175 174.600 0.159 0.000 1.027 95 S CA 1.093 59.398 58.200 0.175 0.000 0.991 95 S CB -0.023 63.255 63.200 0.129 0.000 0.823 95 S HN 0.532 nan 8.310 nan 0.000 0.469 96 M N -0.576 119.130 119.600 0.176 0.000 2.523 96 M HA 0.559 5.039 4.480 -0.000 0.000 0.287 96 M C -1.303 175.025 176.300 0.047 0.000 1.160 96 M CA -0.098 55.267 55.300 0.109 0.000 0.902 96 M CB 0.975 33.602 32.600 0.045 0.000 1.752 96 M HN 0.405 nan 8.290 nan 0.000 0.504 97 Q N 1.522 121.318 119.800 -0.007 0.000 2.495 97 Q HA 1.018 5.358 4.340 -0.000 0.000 0.287 97 Q C -1.643 174.313 176.000 -0.074 0.000 1.078 97 Q CA -0.569 55.143 55.803 -0.152 0.000 0.793 97 Q CB 2.145 30.656 28.738 -0.379 0.000 1.459 97 Q HN 1.871 nan 8.270 nan 0.000 0.422 98 A N 0.812 123.583 122.820 -0.082 0.000 2.374 98 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 98 A C -1.039 176.545 177.584 -0.001 0.000 1.053 98 A CA -0.448 51.582 52.037 -0.011 0.000 0.726 98 A CB 0.803 19.802 19.000 -0.002 0.000 1.229 98 A HN 0.832 nan 8.150 nan 0.000 0.431 99 I N 1.709 122.310 120.570 0.052 0.000 2.608 99 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 99 I C 0.270 176.457 176.117 0.116 0.000 1.049 99 I CA -0.627 60.711 61.300 0.062 0.000 1.063 99 I CB 2.756 40.791 38.000 0.058 0.000 1.248 99 I HN 0.722 nan 8.210 nan 0.000 0.424 100 T N 2.586 117.202 114.554 0.104 0.000 2.795 100 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 100 T C -0.507 174.240 174.700 0.078 0.000 0.980 100 T CA -0.675 61.499 62.100 0.122 0.000 1.012 100 T CB 1.362 70.310 68.868 0.133 0.000 0.936 100 T HN 0.221 nan 8.240 nan 0.000 0.457 101 V N 6.072 126.015 119.914 0.049 0.000 2.334 101 V HA 0.491 4.611 4.120 -0.000 0.000 0.281 101 V C 0.122 176.198 176.094 -0.030 0.000 1.016 101 V CA -0.759 61.567 62.300 0.044 0.000 0.832 101 V CB 0.156 32.041 31.823 0.105 0.000 0.999 101 V HN 1.086 nan 8.190 nan 0.000 0.439 102 N N 2.069 120.763 118.700 -0.011 0.000 3.479 102 N HA 0.365 5.105 4.740 -0.000 0.000 0.336 102 N C 0.555 176.059 175.510 -0.010 0.000 1.623 102 N CA -0.030 52.999 53.050 -0.034 0.000 0.759 102 N CB 1.412 39.876 38.487 -0.038 0.000 2.016 102 N HN 0.254 nan 8.380 nan 0.000 0.637 103 D N -0.719 119.673 120.400 -0.015 0.000 2.317 103 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 103 D C 1.919 178.222 176.300 0.005 0.000 0.966 103 D CA 1.351 55.350 54.000 -0.003 0.000 0.876 103 D CB -0.490 40.305 40.800 -0.009 0.000 0.927 103 D HN 0.489 nan 8.370 nan 0.000 0.519 104 L N -0.248 120.978 121.223 0.006 0.000 2.591 104 L HA 0.502 4.842 4.340 -0.000 0.000 0.228 104 L C 1.787 178.668 176.870 0.017 0.000 1.133 104 L CA 0.482 55.329 54.840 0.011 0.000 0.880 104 L CB -0.995 nan 42.059 nan 0.000 1.033 104 L HN 0.221 nan 8.230 nan 0.000 0.450 105 S N 0.186 115.900 115.700 0.023 0.000 2.589 105 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 105 S C 1.117 175.735 174.600 0.031 0.000 1.342 105 S CA 0.148 58.368 58.200 0.032 0.000 1.005 105 S CB 0.594 63.822 63.200 0.046 0.000 0.909 105 S HN 0.836 nan 8.310 nan 0.000 0.555 106 T N 0.568 115.142 114.554 0.033 0.000 2.855 106 T HA 0.117 4.467 4.350 -0.000 0.000 0.314 106 T C 1.026 175.746 174.700 0.033 0.000 1.077 106 T CA -0.472 61.646 62.100 0.029 0.000 1.095 106 T CB 0.339 69.224 68.868 0.027 0.000 0.987 106 T HN 0.523 nan 8.240 nan 0.000 0.546 107 E N 0.524 120.740 120.200 0.027 0.000 2.110 107 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 107 E C 2.121 178.741 176.600 0.033 0.000 0.988 107 E CA 1.331 57.747 56.400 0.027 0.000 0.804 107 E CB -0.338 29.374 29.700 0.019 0.000 0.745 107 E HN 0.911 nan 8.360 nan 0.000 0.458 108 Q N 0.606 120.425 119.800 0.032 0.000 2.096 108 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 108 Q C 2.169 178.201 176.000 0.054 0.000 0.982 108 Q CA 1.515 57.339 55.803 0.035 0.000 0.850 108 Q CB 0.155 28.909 28.738 0.027 0.000 0.901 108 Q HN 0.087 nan 8.270 nan 0.000 0.422 109 V N 0.851 120.802 119.914 0.062 0.000 2.323 109 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 109 V C 2.119 178.294 176.094 0.135 0.000 1.041 109 V CA 1.964 64.323 62.300 0.099 0.000 1.025 109 V CB -0.436 31.441 31.823 0.090 0.000 0.656 109 V HN 0.336 nan 8.190 nan 0.000 0.451 110 K N -0.127 120.329 120.400 0.093 0.000 2.074 110 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 110 K C 2.169 178.818 176.600 0.081 0.000 1.048 110 K CA 2.002 58.338 56.287 0.082 0.000 0.926 110 K CB -0.497 32.034 32.500 0.051 0.000 0.713 110 K HN 0.465 nan 8.250 nan 0.000 0.444 111 T N 1.933 116.527 114.554 0.066 0.000 2.746 111 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 111 T C 1.847 176.586 174.700 0.064 0.000 1.039 111 T CA 0.947 63.073 62.100 0.044 0.000 1.142 111 T CB -0.148 68.734 68.868 0.024 0.000 0.866 111 T HN 0.120 nan 8.240 nan 0.000 0.444 112 L N 0.817 122.118 121.223 0.129 0.000 2.083 112 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 112 L C 2.657 179.761 176.870 0.390 0.000 1.083 112 L CA 0.891 55.874 54.840 0.238 0.000 0.752 112 L CB -0.789 41.428 42.059 0.264 0.000 0.899 112 L HN 0.165 nan 8.230 nan 0.000 0.433 113 V N -0.078 120.040 119.914 0.340 0.000 2.287 113 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 113 V C 2.402 178.543 176.094 0.079 0.000 1.053 113 V CA 1.781 64.182 62.300 0.169 0.000 1.027 113 V CB -0.458 31.409 31.823 0.072 0.000 0.646 113 V HN 0.303 nan 8.190 nan 0.000 0.447 114 L N 0.192 121.445 121.223 0.050 0.000 2.083 114 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 114 L C 2.454 179.290 176.870 -0.057 0.000 1.083 114 L CA 2.056 56.892 54.840 -0.008 0.000 0.752 114 L CB -0.765 41.285 42.059 -0.016 0.000 0.899 114 L HN 0.278 nan 8.230 nan 0.000 0.433 115 K N -1.404 118.935 120.400 -0.102 0.000 2.113 115 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 115 K C 1.141 177.490 176.600 -0.418 0.000 1.047 115 K CA 2.084 58.175 56.287 -0.327 0.000 0.928 115 K CB -0.207 31.978 32.500 -0.526 0.000 0.716 115 K HN 0.470 nan 8.250 nan 0.000 0.446 116 Y N -0.359 119.971 120.300 0.050 0.000 2.531 116 Y HA 0.162 4.712 4.550 -0.000 0.000 0.249 116 Y C 0.164 176.054 175.900 -0.015 0.000 1.168 116 Y CA -0.490 57.631 58.100 0.035 0.000 1.226 116 Y CB 1.030 39.544 38.460 0.090 0.000 1.177 116 Y HN 0.047 nan 8.280 nan 0.000 0.527 117 S N -2.356 113.382 115.700 0.064 0.000 2.643 117 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 117 S C 0.808 175.385 174.600 -0.039 0.000 1.166 117 S CA -0.348 57.863 58.200 0.019 0.000 0.815 117 S CB 0.871 64.073 63.200 0.004 0.000 1.139 117 S HN 0.095 nan 8.310 nan 0.000 0.472 118 G N -0.593 108.178 108.800 -0.047 0.000 2.484 118 G HA2 0.316 4.276 3.960 -0.000 0.000 0.218 118 G HA3 0.316 4.276 3.960 -0.000 0.000 0.218 118 G C -0.139 174.469 174.900 -0.486 0.000 1.130 118 G CA 0.542 45.511 45.100 -0.218 0.000 0.784 118 G HN 0.451 nan 8.290 nan 0.000 0.543 119 F N -2.649 117.280 119.950 -0.036 0.000 2.706 119 F HA 0.460 4.987 4.527 -0.000 0.000 0.328 119 F C 1.163 176.939 175.800 -0.040 0.000 1.123 119 F CA -0.787 57.191 58.000 -0.037 0.000 0.978 119 F CB 1.593 40.568 39.000 -0.041 0.000 1.404 119 F HN -0.272 nan 8.300 nan 0.000 0.497 120 T N -0.567 114.105 114.554 0.196 0.000 3.107 120 T HA 0.055 4.405 4.350 -0.000 0.000 0.249 120 T C 0.258 174.991 174.700 0.055 0.000 1.096 120 T CA 0.498 62.651 62.100 0.089 0.000 1.012 120 T CB -0.657 68.251 68.868 0.066 0.000 0.977 120 T HN 0.601 nan 8.240 nan 0.000 0.527 121 T N 0.692 115.278 114.554 0.054 0.000 2.829 121 T HA 0.574 4.924 4.350 -0.000 0.000 0.282 121 T C -0.239 174.426 174.700 -0.059 0.000 0.990 121 T CA -0.920 61.165 62.100 -0.026 0.000 1.028 121 T CB 1.214 70.041 68.868 -0.070 0.000 0.951 121 T HN 0.053 nan 8.240 nan 0.000 0.460 122 L N 3.974 125.121 121.223 -0.126 0.000 2.433 122 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 122 L C 0.216 176.982 176.870 -0.172 0.000 1.128 122 L CA 0.379 55.091 54.840 -0.213 0.000 0.875 122 L CB -0.254 41.622 42.059 -0.305 0.000 1.171 122 L HN 0.676 nan 8.230 nan 0.000 0.463 123 R N 6.122 126.541 120.500 -0.135 0.000 2.407 123 R HA 0.275 4.615 4.340 -0.000 0.000 0.298 123 R C -1.969 174.281 176.300 -0.082 0.000 1.166 123 R CA -1.501 54.541 56.100 -0.095 0.000 1.006 123 R CB 1.053 31.322 30.300 -0.052 0.000 1.145 123 R HN 0.454 nan 8.270 nan 0.000 0.538 124 P HA -0.144 nan 4.420 nan 0.000 0.218 124 P C 0.952 178.235 177.300 -0.028 0.000 1.148 124 P CA 1.208 64.269 63.100 -0.066 0.000 0.822 124 P CB 0.363 32.032 31.700 -0.051 0.000 0.784 125 S N 0.128 115.818 115.700 -0.016 0.000 2.392 125 S HA -0.246 4.224 4.470 -0.000 0.000 0.232 125 S C 2.042 176.646 174.600 0.007 0.000 1.041 125 S CA 1.647 59.848 58.200 0.002 0.000 1.026 125 S CB -1.154 62.048 63.200 0.004 0.000 0.845 125 S HN 0.243 nan 8.310 nan 0.000 0.465 126 A N 0.628 123.451 122.820 0.006 0.000 2.067 126 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 126 A C 0.960 178.553 177.584 0.015 0.000 1.156 126 A CA 0.511 52.559 52.037 0.019 0.000 0.683 126 A CB -0.331 18.691 19.000 0.037 0.000 0.808 126 A HN 0.489 nan 8.150 nan 0.000 0.455 127 M N 1.647 121.248 119.600 0.001 0.000 2.209 127 M HA 0.282 4.762 4.480 -0.000 0.000 0.355 127 M C -0.472 175.833 176.300 0.008 0.000 1.171 127 M CA -0.907 54.396 55.300 0.005 0.000 1.069 127 M CB 1.208 33.795 32.600 -0.022 0.000 1.622 127 M HN 0.376 nan 8.290 nan 0.000 0.459 128 D N 3.383 123.794 120.400 0.018 0.000 2.398 128 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 128 D C -2.163 174.142 176.300 0.010 0.000 1.227 128 D CA -1.762 52.248 54.000 0.017 0.000 0.980 128 D CB 0.089 40.902 40.800 0.022 0.000 1.106 128 D HN 0.189 nan 8.370 nan 0.000 0.493 129 P HA -0.147 nan 4.420 nan 0.000 0.216 129 P C 1.182 178.482 177.300 0.000 0.000 1.150 129 P CA 1.431 64.534 63.100 0.005 0.000 0.837 129 P CB 0.084 31.788 31.700 0.007 0.000 0.786 130 E N -0.213 119.989 120.200 0.004 0.000 2.106 130 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 130 E C 1.983 178.560 176.600 -0.038 0.000 0.984 130 E CA 0.988 57.387 56.400 -0.001 0.000 0.806 130 E CB -0.182 29.530 29.700 0.020 0.000 0.750 130 E HN 0.270 nan 8.360 nan 0.000 0.458 131 Q N -0.252 119.535 119.800 -0.021 0.000 2.079 131 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 131 Q C 2.467 178.376 176.000 -0.152 0.000 0.974 131 Q CA 1.680 57.442 55.803 -0.068 0.000 0.840 131 Q CB -0.114 28.664 28.738 0.065 0.000 0.898 131 Q HN 0.402 nan 8.270 nan 0.000 0.430 132 C N 0.264 119.532 119.300 -0.053 0.000 2.413 132 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 132 C C 2.596 177.595 174.990 0.014 0.000 1.236 132 C CA 0.597 59.610 59.018 -0.009 0.000 1.735 132 C CB -0.988 26.749 27.740 -0.005 0.000 2.031 132 C HN 0.520 nan 8.230 nan 0.000 0.474 133 L N 1.769 122.987 121.223 -0.008 0.000 2.056 133 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 133 L C 2.106 178.977 176.870 0.000 0.000 1.078 133 L CA 1.964 56.832 54.840 0.046 0.000 0.749 133 L CB -0.879 41.212 42.059 0.054 0.000 0.901 133 L HN 0.282 nan 8.230 nan 0.000 0.433 134 N N -0.631 117.970 118.700 -0.166 0.000 2.120 134 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 134 N C 1.830 177.085 175.510 -0.425 0.000 1.024 134 N CA 1.754 54.618 53.050 -0.310 0.000 0.852 134 N CB -0.611 37.602 38.487 -0.456 0.000 1.003 134 N HN 0.500 nan 8.380 nan 0.000 0.424 135 F N 1.754 121.261 119.950 -0.738 0.000 2.069 135 F HA -0.141 4.386 4.527 0.000 0.000 0.298 135 F C 2.091 177.873 175.800 -0.030 0.000 1.113 135 F CA 1.249 59.064 58.000 -0.308 0.000 1.214 135 F CB -0.299 38.604 39.000 -0.163 0.000 0.978 135 F HN -0.057 nan 8.300 nan 0.000 0.474 136 L N -0.024 121.175 121.223 -0.041 0.000 2.042 136 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 136 L C 2.518 179.475 176.870 0.145 0.000 1.076 136 L CA 1.300 56.147 54.840 0.012 0.000 0.749 136 L CB -0.799 41.338 42.059 0.130 0.000 0.893 136 L HN 0.273 nan 8.230 nan 0.000 0.432 137 L N -0.550 120.758 121.223 0.141 0.000 2.046 137 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 137 L C 2.227 179.069 176.870 -0.047 0.000 1.077 137 L CA 1.219 56.058 54.840 -0.001 0.000 0.747 137 L CB -0.560 41.461 42.059 -0.064 0.000 0.896 137 L HN 0.283 nan 8.230 nan 0.000 0.432 138 D N -0.186 120.177 120.400 -0.062 0.000 2.117 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 138 D C 2.125 178.367 176.300 -0.096 0.000 0.982 138 D CA 1.096 55.075 54.000 -0.035 0.000 0.828 138 D CB 0.010 40.857 40.800 0.078 0.000 0.967 138 D HN 0.278 nan 8.370 nan 0.000 0.464 139 I N 0.362 120.781 120.570 -0.251 0.000 2.439 139 I HA -0.173 3.996 4.170 -0.000 0.000 0.251 139 I C 1.985 178.054 176.117 -0.079 0.000 1.139 139 I CA 0.633 61.785 61.300 -0.248 0.000 1.438 139 I CB 0.144 37.814 38.000 -0.550 0.000 1.085 139 I HN -0.105 nan 8.210 nan 0.000 0.427 140 A N 1.548 124.362 122.820 -0.010 0.000 1.969 140 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 140 A C 2.213 179.840 177.584 0.072 0.000 1.169 140 A CA 1.787 53.885 52.037 0.101 0.000 0.635 140 A CB -0.498 18.629 19.000 0.211 0.000 0.810 140 A HN 0.601 nan 8.150 nan 0.000 0.445 141 K N -0.409 120.000 120.400 0.015 0.000 2.296 141 K HA 0.098 4.418 4.320 -0.000 0.000 0.200 141 K C 1.727 178.341 176.600 0.022 0.000 1.048 141 K CA 1.073 57.365 56.287 0.009 0.000 0.966 141 K CB -0.206 32.283 32.500 -0.017 0.000 0.754 141 K HN 0.402 nan 8.250 nan 0.000 0.466 142 I N 1.334 121.914 120.570 0.017 0.000 2.480 142 I HA -0.126 4.043 4.170 -0.000 0.000 0.251 142 I C 1.337 177.476 176.117 0.038 0.000 1.124 142 I CA 0.706 62.019 61.300 0.021 0.000 1.444 142 I CB -0.594 37.412 38.000 0.010 0.000 1.098 142 I HN 0.208 nan 8.210 nan 0.000 0.428 143 Y N 0.000 120.329 120.300 0.048 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 143 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758