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_A DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIYE LSDNFFLDL 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 0.000 174.760 174.600 0.266 0.000 1.055 5 S CA 0.000 58.318 58.200 0.196 0.000 1.107 5 S CB 0.000 63.258 63.200 0.097 0.000 0.593 6 L N 3.202 124.538 121.223 0.189 0.000 2.455 6 L HA 0.611 4.951 4.340 0.000 0.000 0.272 6 L C -0.928 176.074 176.870 0.219 0.000 1.174 6 L CA 0.558 55.501 54.840 0.173 0.000 0.869 6 L CB -0.109 42.003 42.059 0.088 0.000 1.130 6 L HN 0.425 nan 8.230 nan 0.000 0.474 7 Y N 4.270 124.591 120.300 0.036 0.000 2.576 7 Y HA 0.642 5.192 4.550 0.000 0.000 0.346 7 Y C -0.283 175.642 175.900 0.041 0.000 1.018 7 Y CA -0.857 57.263 58.100 0.033 0.000 1.050 7 Y CB 1.599 40.076 38.460 0.028 0.000 1.280 7 Y HN 0.558 nan 8.280 nan 0.000 0.474 8 R N 2.878 123.441 120.500 0.105 0.000 2.628 8 R HA 0.739 5.079 4.340 0.000 0.000 0.288 8 R C -2.310 174.047 176.300 0.094 0.000 0.980 8 R CA -0.790 55.369 56.100 0.099 0.000 0.891 8 R CB 1.623 31.962 30.300 0.065 0.000 1.188 8 R HN 0.795 nan 8.270 nan 0.000 0.450 9 L N 5.681 126.947 121.223 0.072 0.000 2.410 9 L HA 0.599 4.939 4.340 0.000 0.000 0.270 9 L C -1.499 175.383 176.870 0.019 0.000 0.983 9 L CA -0.668 54.185 54.840 0.022 0.000 0.822 9 L CB 1.735 43.770 42.059 -0.040 0.000 1.285 9 L HN 0.655 nan 8.230 nan 0.000 0.409 10 I N 5.120 125.693 120.570 0.005 0.000 2.465 10 I HA 0.453 4.623 4.170 0.000 0.000 0.291 10 I C -1.154 174.994 176.117 0.052 0.000 1.014 10 I CA -0.655 60.638 61.300 -0.012 0.000 1.093 10 I CB 1.716 39.696 38.000 -0.033 0.000 1.267 10 I HN 0.577 nan 8.210 nan 0.000 0.431 11 Y N 3.829 124.120 120.300 -0.015 0.000 2.615 11 Y HA 0.826 5.376 4.550 -0.000 0.000 0.341 11 Y C -0.749 175.199 175.900 0.080 0.000 1.089 11 Y CA -1.077 57.039 58.100 0.027 0.000 1.049 11 Y CB 1.430 39.936 38.460 0.076 0.000 1.296 11 Y HN 0.530 nan 8.280 nan 0.000 0.470 12 S N 1.022 116.833 115.700 0.186 0.000 2.634 12 S HA 0.949 5.419 4.470 0.000 0.000 0.296 12 S C -0.855 173.951 174.600 0.344 0.000 1.104 12 S CA -0.063 58.217 58.200 0.133 0.000 0.920 12 S CB 1.594 64.833 63.200 0.064 0.000 1.111 12 S HN 1.595 nan 8.310 nan 0.000 0.493 13 S N 0.397 116.285 115.700 0.314 0.000 2.643 13 S HA 0.543 5.013 4.470 0.000 0.000 0.270 13 S C -1.902 172.808 174.600 0.183 0.000 1.166 13 S CA -0.999 57.356 58.200 0.258 0.000 0.815 13 S CB 1.301 64.725 63.200 0.373 0.000 1.139 13 S HN 0.723 nan 8.310 nan 0.000 0.472 14 Q N 0.884 120.667 119.800 -0.028 0.000 2.347 14 Q HA 0.443 4.783 4.340 0.000 0.000 0.262 14 Q C 0.321 176.298 176.000 -0.038 0.000 0.980 14 Q CA -0.363 55.347 55.803 -0.156 0.000 0.867 14 Q CB 1.538 29.980 28.738 -0.493 0.000 1.242 14 Q HN 0.951 nan 8.270 nan 0.000 0.453 15 G N 2.646 111.536 108.800 0.150 0.000 2.491 15 G HA2 0.301 4.261 3.960 0.000 0.000 0.242 15 G HA3 0.301 4.261 3.960 0.000 0.000 0.242 15 G C 0.522 175.525 174.900 0.172 0.000 1.266 15 G CA -0.515 44.738 45.100 0.256 0.000 0.844 15 G HN 0.702 nan 8.290 nan 0.000 0.571 16 I N 0.594 121.291 120.570 0.212 0.000 2.836 16 I HA 0.203 4.373 4.170 0.000 0.000 0.285 16 I C -1.515 174.670 176.117 0.114 0.000 1.174 16 I CA -1.589 59.820 61.300 0.183 0.000 1.405 16 I CB 0.693 38.787 38.000 0.157 0.000 1.385 16 I HN 0.225 nan 8.210 nan 0.000 0.594 17 P HA -0.125 nan 4.420 nan 0.000 0.216 17 P C 1.132 178.457 177.300 0.041 0.000 1.150 17 P CA 2.068 65.204 63.100 0.060 0.000 0.843 17 P CB -0.236 31.491 31.700 0.046 0.000 0.787 18 N N -0.818 117.901 118.700 0.032 0.000 2.398 18 N HA 0.062 4.802 4.740 0.000 0.000 0.188 18 N C 0.688 176.194 175.510 -0.008 0.000 1.122 18 N CA -0.073 52.983 53.050 0.010 0.000 0.866 18 N CB -0.855 nan 38.487 nan 0.000 0.970 18 N HN 0.076 nan 8.380 nan 0.000 0.462 19 L N 1.373 122.588 121.223 -0.012 0.000 2.540 19 L HA 0.062 4.402 4.340 0.000 0.000 0.276 19 L C 0.011 176.825 176.870 -0.092 0.000 1.212 19 L CA 0.120 54.914 54.840 -0.076 0.000 0.893 19 L CB 0.518 42.478 42.059 -0.165 0.000 1.138 19 L HN 0.497 nan 8.230 nan 0.000 0.491 20 Q N 4.212 123.937 119.800 -0.125 0.000 2.297 20 Q HA 0.337 4.677 4.340 0.000 0.000 0.269 20 Q C -1.680 174.193 176.000 -0.211 0.000 1.051 20 Q CA -2.042 53.684 55.803 -0.127 0.000 0.869 20 Q CB 1.073 29.753 28.738 -0.096 0.000 1.346 20 Q HN 0.222 nan 8.270 nan 0.000 0.457 21 P HA -0.191 nan 4.420 nan 0.000 0.216 21 P C 1.148 178.220 177.300 -0.380 0.000 1.150 21 P CA 1.371 64.255 63.100 -0.361 0.000 0.843 21 P CB 0.468 32.001 31.700 -0.280 0.000 0.787 22 Q N -0.426 119.237 119.800 -0.228 0.000 2.124 22 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 22 Q C 1.722 177.623 176.000 -0.166 0.000 0.977 22 Q CA 1.382 57.088 55.803 -0.163 0.000 0.850 22 Q CB -0.808 27.875 28.738 -0.091 0.000 0.901 22 Q HN 0.402 nan 8.270 nan 0.000 0.429 23 D N -0.016 120.275 120.400 -0.181 0.000 2.117 23 D HA -0.139 4.501 4.640 0.000 0.000 0.197 23 D C 1.956 178.133 176.300 -0.205 0.000 0.987 23 D CA 0.642 54.544 54.000 -0.163 0.000 0.829 23 D CB 0.149 40.861 40.800 -0.146 0.000 0.961 23 D HN 0.151 nan 8.370 nan 0.000 0.460 24 L N 1.376 122.394 121.223 -0.342 0.000 2.046 24 L HA -0.122 4.218 4.340 0.000 0.000 0.208 24 L C 2.364 179.071 176.870 -0.273 0.000 1.077 24 L CA 1.356 55.944 54.840 -0.421 0.000 0.747 24 L CB -0.981 40.543 42.059 -0.892 0.000 0.896 24 L HN -0.028 nan 8.230 nan 0.000 0.432 25 K N -0.357 119.841 120.400 -0.336 0.000 2.063 25 K HA -0.211 4.109 4.320 0.000 0.000 0.208 25 K C 1.720 178.350 176.600 0.050 0.000 1.048 25 K CA 1.733 58.025 56.287 0.009 0.000 0.928 25 K CB -0.034 32.457 32.500 -0.015 0.000 0.713 25 K HN 0.263 nan 8.250 nan 0.000 0.442 26 D N 0.802 121.186 120.400 -0.027 0.000 2.097 26 D HA -0.166 4.474 4.640 0.000 0.000 0.195 26 D C 1.997 178.284 176.300 -0.020 0.000 0.989 26 D CA 1.277 55.266 54.000 -0.018 0.000 0.827 26 D CB -0.218 40.555 40.800 -0.045 0.000 0.966 26 D HN 0.299 nan 8.370 nan 0.000 0.456 27 I N 0.414 120.954 120.570 -0.050 0.000 2.163 27 I HA -0.267 3.903 4.170 0.000 0.000 0.243 27 I C 2.398 178.507 176.117 -0.012 0.000 1.085 27 I CA 0.621 61.877 61.300 -0.072 0.000 1.347 27 I CB -0.173 37.740 38.000 -0.144 0.000 1.044 27 I HN 0.013 nan 8.210 nan 0.000 0.408 28 L N 0.855 122.117 121.223 0.065 0.000 2.017 28 L HA -0.217 4.123 4.340 0.000 0.000 0.208 28 L C 2.404 179.309 176.870 0.058 0.000 1.073 28 L CA 1.885 56.775 54.840 0.084 0.000 0.745 28 L CB -0.714 41.450 42.059 0.174 0.000 0.894 28 L HN 0.215 nan 8.230 nan 0.000 0.432 29 E N -0.988 119.254 120.200 0.070 0.000 2.058 29 E HA -0.220 4.130 4.350 0.000 0.000 0.194 29 E C 2.170 178.790 176.600 0.033 0.000 0.997 29 E CA 1.548 57.982 56.400 0.056 0.000 0.801 29 E CB -0.202 29.533 29.700 0.059 0.000 0.746 29 E HN 0.494 nan 8.360 nan 0.000 0.450 30 S N 0.743 116.453 115.700 0.016 0.000 2.353 30 S HA -0.188 4.282 4.470 0.000 0.000 0.222 30 S C 2.276 176.881 174.600 0.008 0.000 1.035 30 S CA 1.555 59.757 58.200 0.003 0.000 1.025 30 S CB -0.286 62.902 63.200 -0.020 0.000 0.902 30 S HN 0.403 nan 8.310 nan 0.000 0.440 31 S N 1.538 117.242 115.700 0.006 0.000 2.382 31 S HA -0.133 4.337 4.470 0.000 0.000 0.228 31 S C 1.773 176.395 174.600 0.036 0.000 1.027 31 S CA 0.926 59.135 58.200 0.015 0.000 0.991 31 S CB -0.559 62.645 63.200 0.007 0.000 0.823 31 S HN 0.538 nan 8.310 nan 0.000 0.469 32 Q N 0.455 120.281 119.800 0.042 0.000 2.297 32 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 32 Q C 2.398 178.429 176.000 0.053 0.000 0.962 32 Q CA 0.779 56.618 55.803 0.060 0.000 0.879 32 Q CB -0.137 28.640 28.738 0.066 0.000 0.947 32 Q HN 0.627 nan 8.270 nan 0.000 0.462 33 R N 0.495 121.019 120.500 0.039 0.000 2.073 33 R HA -0.078 4.262 4.340 0.000 0.000 0.229 33 R C 1.425 177.743 176.300 0.030 0.000 1.120 33 R CA 1.329 57.449 56.100 0.032 0.000 0.967 33 R CB 0.250 30.565 30.300 0.024 0.000 0.862 33 R HN 0.231 nan 8.270 nan 0.000 0.436 34 N N 0.170 118.887 118.700 0.028 0.000 2.368 34 N HA -0.049 4.691 4.740 0.000 0.000 0.178 34 N C 1.225 176.756 175.510 0.034 0.000 1.021 34 N CA 0.672 53.737 53.050 0.026 0.000 0.875 34 N CB -0.403 38.095 38.487 0.019 0.000 1.020 34 N HN 0.159 nan 8.380 nan 0.000 0.433 35 N N 1.625 120.351 118.700 0.043 0.000 2.069 35 N HA -0.064 4.676 4.740 0.000 0.000 0.191 35 N C -1.024 174.518 175.510 0.053 0.000 1.031 35 N CA 1.128 54.209 53.050 0.053 0.000 0.852 35 N CB -1.493 37.033 38.487 0.065 0.000 1.018 35 N HN 0.210 nan 8.380 nan 0.000 0.423 36 P HA -0.149 nan 4.420 nan 0.000 0.215 36 P C 1.039 178.361 177.300 0.037 0.000 1.163 36 P CA 2.047 65.176 63.100 0.047 0.000 0.894 36 P CB -0.149 31.579 31.700 0.046 0.000 0.791 37 A N -0.941 121.899 122.820 0.033 0.000 2.019 37 A HA -0.168 4.152 4.320 0.000 0.000 0.219 37 A C 1.908 179.508 177.584 0.028 0.000 1.164 37 A CA 1.601 53.654 52.037 0.027 0.000 0.644 37 A CB -1.144 17.869 19.000 0.022 0.000 0.805 37 A HN 0.157 nan 8.150 nan 0.000 0.449 38 N N -0.744 117.976 118.700 0.033 0.000 2.398 38 N HA 0.122 4.862 4.740 0.000 0.000 0.188 38 N C 1.107 176.642 175.510 0.042 0.000 1.122 38 N CA 0.948 54.019 53.050 0.036 0.000 0.866 38 N CB 0.210 38.719 38.487 0.038 0.000 0.970 38 N HN 0.590 nan 8.380 nan 0.000 0.462 39 G N 0.846 109.672 108.800 0.043 0.000 2.198 39 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 39 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 39 G C -0.088 174.848 174.900 0.061 0.000 1.025 39 G CA -0.161 44.967 45.100 0.048 0.000 0.769 39 G HN 0.196 nan 8.290 nan 0.000 0.507 40 I N 1.546 122.156 120.570 0.067 0.000 2.396 40 I HA 0.522 4.692 4.170 0.000 0.000 0.292 40 I C 1.029 177.201 176.117 0.092 0.000 0.999 40 I CA 0.224 61.571 61.300 0.080 0.000 1.310 40 I CB 0.960 39.006 38.000 0.076 0.000 1.404 40 I HN 0.349 nan 8.210 nan 0.000 0.496 41 T N 1.590 116.208 114.554 0.108 0.000 2.916 41 T HA 0.950 5.300 4.350 0.000 0.000 0.292 41 T C -0.114 174.663 174.700 0.128 0.000 1.064 41 T CA -0.533 61.650 62.100 0.138 0.000 1.011 41 T CB 2.684 71.645 68.868 0.156 0.000 1.152 41 T HN 0.981 nan 8.240 nan 0.000 0.510 42 G N -0.156 108.727 108.800 0.139 0.000 2.367 42 G HA2 0.474 4.434 3.960 0.000 0.000 0.272 42 G HA3 0.474 4.434 3.960 0.000 0.000 0.272 42 G C -2.449 172.431 174.900 -0.034 0.000 1.271 42 G CA -0.231 44.861 45.100 -0.013 0.000 0.893 42 G HN 1.345 nan 8.290 nan 0.000 0.485 43 L N -0.693 120.408 121.223 -0.204 0.000 2.549 43 L HA 0.883 5.223 4.340 0.000 0.000 0.259 43 L C -1.962 174.812 176.870 -0.159 0.000 0.934 43 L CA -0.697 54.045 54.840 -0.164 0.000 0.865 43 L CB 1.955 43.892 42.059 -0.204 0.000 1.352 43 L HN 1.055 nan 8.230 nan 0.000 0.410 44 L N 4.881 126.053 121.223 -0.085 0.000 2.362 44 L HA 0.822 5.162 4.340 0.000 0.000 0.275 44 L C -1.230 175.669 176.870 0.049 0.000 0.998 44 L CA 0.056 54.883 54.840 -0.021 0.000 0.820 44 L CB 1.579 43.641 42.059 0.006 0.000 1.270 44 L HN 0.802 nan 8.230 nan 0.000 0.415 45 C N 3.830 123.198 119.300 0.114 0.000 2.493 45 C HA 0.557 5.017 4.460 0.000 0.000 0.326 45 C C -0.980 174.176 174.990 0.276 0.000 1.200 45 C CA -0.694 58.424 59.018 0.167 0.000 1.739 45 C CB 1.150 29.000 27.740 0.184 0.000 2.300 45 C HN 0.724 nan 8.230 nan 0.000 0.500 46 Y N 1.723 122.067 120.300 0.074 0.000 2.326 46 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 46 Y C -0.055 175.777 175.900 -0.113 0.000 0.962 46 Y CA -0.294 57.752 58.100 -0.090 0.000 1.167 46 Y CB 1.322 39.701 38.460 -0.135 0.000 1.148 46 Y HN 0.605 nan 8.280 nan 0.000 0.463 47 S N 7.556 122.920 115.700 -0.560 0.000 2.532 47 S HA 0.344 4.814 4.470 0.000 0.000 0.256 47 S C -1.112 173.043 174.600 -0.742 0.000 1.298 47 S CA -0.942 56.944 58.200 -0.523 0.000 1.166 47 S CB -0.217 62.831 63.200 -0.254 0.000 1.022 47 S HN 0.575 nan 8.310 nan 0.000 0.480 48 K N 4.472 124.242 120.400 -1.049 0.000 2.511 48 K HA 0.016 4.336 4.320 0.000 0.000 0.277 48 K C -1.864 174.496 176.600 -0.400 0.000 1.025 48 K CA -0.565 55.218 56.287 -0.839 0.000 1.112 48 K CB -0.091 32.134 32.500 -0.458 0.000 0.859 48 K HN 0.454 nan 8.250 nan 0.000 0.485 49 P HA 0.072 nan 4.420 nan 0.000 0.261 49 P C -0.345 176.830 177.300 -0.208 0.000 1.268 49 P CA 0.107 63.090 63.100 -0.194 0.000 0.833 49 P CB 0.560 32.219 31.700 -0.068 0.000 1.231 50 A N 0.212 122.852 122.820 -0.299 0.000 2.310 50 A HA 0.590 4.910 4.320 0.000 0.000 0.299 50 A C -0.600 176.875 177.584 -0.181 0.000 1.147 50 A CA -0.387 51.551 52.037 -0.165 0.000 0.818 50 A CB 0.155 19.087 19.000 -0.112 0.000 1.096 50 A HN 0.012 nan 8.150 nan 0.000 0.495 51 F N 0.634 120.670 119.950 0.142 0.000 2.425 51 F HA 0.598 5.125 4.527 0.000 0.000 0.331 51 F C -0.036 175.751 175.800 -0.023 0.000 1.085 51 F CA -0.646 57.429 58.000 0.124 0.000 1.028 51 F CB 1.947 41.043 39.000 0.160 0.000 1.177 51 F HN 0.443 nan 8.300 nan 0.000 0.487 52 L N 3.125 124.422 121.223 0.123 0.000 2.409 52 L HA 0.494 4.834 4.340 0.000 0.000 0.272 52 L C -1.217 175.542 176.870 -0.184 0.000 0.980 52 L CA -0.232 54.559 54.840 -0.082 0.000 0.826 52 L CB 1.789 43.839 42.059 -0.015 0.000 1.268 52 L HN 0.703 nan 8.230 nan 0.000 0.407 53 Q N 3.028 122.545 119.800 -0.471 0.000 2.359 53 Q HA 0.705 5.045 4.340 0.000 0.000 0.274 53 Q C -2.110 173.696 176.000 -0.324 0.000 1.074 53 Q CA -0.719 54.849 55.803 -0.392 0.000 0.810 53 Q CB 2.913 31.400 28.738 -0.418 0.000 1.342 53 Q HN 0.635 nan 8.270 nan 0.000 0.427 54 V N 5.242 124.991 119.914 -0.274 0.000 2.555 54 V HA 0.646 4.766 4.120 0.000 0.000 0.302 54 V C -1.482 174.514 176.094 -0.164 0.000 1.038 54 V CA -0.511 61.635 62.300 -0.258 0.000 0.887 54 V CB 1.480 33.001 31.823 -0.503 0.000 0.991 54 V HN 0.790 nan 8.190 nan 0.000 0.434 55 L N 6.030 127.236 121.223 -0.027 0.000 2.365 55 L HA 0.713 5.053 4.340 0.000 0.000 0.273 55 L C -0.477 176.436 176.870 0.072 0.000 1.000 55 L CA -0.502 54.365 54.840 0.046 0.000 0.819 55 L CB 2.173 44.304 42.059 0.120 0.000 1.284 55 L HN 0.629 nan 8.230 nan 0.000 0.418 56 E N 1.258 121.517 120.200 0.099 0.000 2.266 56 E HA 0.824 5.174 4.350 0.000 0.000 0.268 56 E C -0.395 176.278 176.600 0.121 0.000 0.879 56 E CA -0.752 55.726 56.400 0.129 0.000 0.762 56 E CB 2.912 32.709 29.700 0.161 0.000 1.199 56 E HN 0.764 nan 8.360 nan 0.000 0.422 57 G N 1.246 110.123 108.800 0.129 0.000 2.323 57 G HA2 0.021 3.981 3.960 0.000 0.000 0.291 57 G HA3 0.021 3.981 3.960 0.000 0.000 0.291 57 G C -1.398 173.575 174.900 0.122 0.000 1.278 57 G CA -0.939 44.225 45.100 0.107 0.000 0.860 57 G HN 0.536 nan 8.290 nan 0.000 0.504 58 E N -0.676 119.577 120.200 0.088 0.000 2.398 58 E HA 0.236 4.586 4.350 0.000 0.000 0.263 58 E C 1.560 178.182 176.600 0.037 0.000 1.046 58 E CA 0.042 56.488 56.400 0.076 0.000 0.908 58 E CB 1.140 30.868 29.700 0.047 0.000 0.963 58 E HN 0.666 nan 8.360 nan 0.000 0.431 59 C N 4.130 123.412 119.300 -0.030 0.000 2.398 59 C HA -0.185 4.275 4.460 0.000 0.000 0.276 59 C C 2.351 177.238 174.990 -0.173 0.000 1.222 59 C CA 1.820 60.663 59.018 -0.292 0.000 1.746 59 C CB -1.019 26.373 27.740 -0.580 0.000 2.039 59 C HN 1.063 nan 8.230 nan 0.000 0.470 60 E N -0.702 119.442 120.200 -0.094 0.000 2.085 60 E HA -0.253 4.097 4.350 0.000 0.000 0.194 60 E C 2.316 178.912 176.600 -0.005 0.000 0.994 60 E CA 1.549 57.920 56.400 -0.047 0.000 0.801 60 E CB -0.106 29.576 29.700 -0.029 0.000 0.743 60 E HN 0.648 nan 8.360 nan 0.000 0.453 61 Q N 0.011 119.817 119.800 0.010 0.000 2.079 61 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 61 Q C 2.439 178.474 176.000 0.057 0.000 0.974 61 Q CA 1.072 56.896 55.803 0.035 0.000 0.840 61 Q CB -0.495 28.267 28.738 0.040 0.000 0.898 61 Q HN 0.268 nan 8.270 nan 0.000 0.430 62 V N 2.361 122.308 119.914 0.056 0.000 2.332 62 V HA -0.251 3.869 4.120 0.000 0.000 0.248 62 V C 2.085 178.245 176.094 0.110 0.000 1.055 62 V CA 1.770 64.121 62.300 0.084 0.000 1.038 62 V CB -0.567 31.309 31.823 0.089 0.000 0.651 62 V HN 0.388 nan 8.190 nan 0.000 0.450 63 N N -0.340 118.415 118.700 0.092 0.000 2.142 63 N HA -0.166 4.574 4.740 0.000 0.000 0.186 63 N C 1.995 177.679 175.510 0.291 0.000 1.023 63 N CA 1.236 54.415 53.050 0.215 0.000 0.852 63 N CB -0.228 38.347 38.487 0.146 0.000 0.998 63 N HN 0.511 nan 8.380 nan 0.000 0.424 64 E N 1.093 121.380 120.200 0.146 0.000 2.058 64 E HA -0.132 4.218 4.350 0.000 0.000 0.194 64 E C 1.398 178.060 176.600 0.103 0.000 0.997 64 E CA 1.243 57.708 56.400 0.109 0.000 0.801 64 E CB -0.130 29.601 29.700 0.052 0.000 0.746 64 E HN 0.234 nan 8.360 nan 0.000 0.450 65 T N 0.397 115.006 114.554 0.092 0.000 2.708 65 T HA -0.187 4.163 4.350 0.000 0.000 0.266 65 T C 1.676 176.401 174.700 0.042 0.000 1.037 65 T CA 1.599 63.738 62.100 0.066 0.000 1.146 65 T CB -0.708 68.207 68.868 0.078 0.000 0.865 65 T HN 0.353 nan 8.240 nan 0.000 0.435 66 Y N 1.553 121.820 120.300 -0.056 0.000 2.097 66 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 66 Y C 2.686 178.429 175.900 -0.262 0.000 1.152 66 Y CA 1.767 59.746 58.100 -0.202 0.000 1.136 66 Y CB -0.333 37.953 38.460 -0.290 0.000 0.975 66 Y HN 0.360 nan 8.280 nan 0.000 0.498 67 H N -0.252 118.680 119.070 -0.231 0.000 2.423 67 H HA -0.117 4.439 4.556 0.000 0.000 0.297 67 H C 2.366 177.544 175.328 -0.250 0.000 1.075 67 H CA 1.605 57.479 56.048 -0.290 0.000 1.342 67 H CB -0.209 29.503 29.762 -0.082 0.000 1.395 67 H HN 0.390 nan 8.280 nan 0.000 0.530 68 R N 0.985 121.446 120.500 -0.064 0.000 2.073 68 R HA -0.082 4.258 4.340 0.000 0.000 0.234 68 R C 2.374 178.602 176.300 -0.120 0.000 1.134 68 R CA 1.076 57.136 56.100 -0.067 0.000 0.952 68 R CB -0.233 30.050 30.300 -0.028 0.000 0.850 68 R HN 0.163 nan 8.270 nan 0.000 0.433 69 I N 0.754 121.218 120.570 -0.177 0.000 2.208 69 I HA -0.284 3.886 4.170 0.000 0.000 0.245 69 I C 2.433 178.461 176.117 -0.147 0.000 1.097 69 I CA 1.486 62.690 61.300 -0.159 0.000 1.363 69 I CB -0.398 37.497 38.000 -0.174 0.000 1.051 69 I HN 0.227 nan 8.210 nan 0.000 0.413 70 V N 0.192 119.841 119.914 -0.443 0.000 2.720 70 V HA -0.239 3.881 4.120 0.000 0.000 0.256 70 V C 2.103 178.085 176.094 -0.187 0.000 1.082 70 V CA 1.619 63.668 62.300 -0.419 0.000 1.101 70 V CB -0.528 30.945 31.823 -0.582 0.000 0.693 70 V HN 0.444 nan 8.190 nan 0.000 0.479 71 Q N 0.439 120.169 119.800 -0.117 0.000 2.472 71 Q HA 0.089 4.429 4.340 0.000 0.000 0.208 71 Q C 0.733 176.730 176.000 -0.006 0.000 0.958 71 Q CA 0.431 56.202 55.803 -0.053 0.000 0.932 71 Q CB -0.528 28.182 28.738 -0.047 0.000 1.007 71 Q HN 0.744 nan 8.270 nan 0.000 0.508 72 D N 0.884 121.307 120.400 0.038 0.000 2.383 72 D HA 0.046 4.686 4.640 0.000 0.000 0.252 72 D C 0.918 177.291 176.300 0.122 0.000 1.166 72 D CA 0.442 54.477 54.000 0.058 0.000 0.879 72 D CB 0.979 41.777 40.800 -0.004 0.000 1.164 72 D HN 0.299 nan 8.370 nan 0.000 0.462 73 E N 3.893 124.131 120.200 0.063 0.000 2.409 73 E HA -0.162 4.188 4.350 0.000 0.000 0.198 73 E C 1.750 178.417 176.600 0.111 0.000 1.024 73 E CA 0.875 57.320 56.400 0.075 0.000 0.861 73 E CB -0.379 29.343 29.700 0.037 0.000 0.788 73 E HN 0.544 nan 8.360 nan 0.000 0.521 74 R N -0.595 119.965 120.500 0.100 0.000 2.313 74 R HA 0.161 4.501 4.340 0.000 0.000 0.199 74 R C 0.542 176.994 176.300 0.252 0.000 0.958 74 R CA 0.780 56.942 56.100 0.103 0.000 1.047 74 R CB -0.209 30.084 30.300 -0.012 0.000 0.955 74 R HN 0.881 nan 8.270 nan 0.000 0.481 75 H N -2.042 117.097 119.070 0.114 0.000 3.017 75 H HA 0.371 4.927 4.556 -0.000 0.000 0.346 75 H C -0.992 174.417 175.328 0.134 0.000 1.286 75 H CA -1.319 54.815 56.048 0.143 0.000 1.120 75 H CB 1.324 31.202 29.762 0.193 0.000 1.860 75 H HN 0.013 nan 8.280 nan 0.000 0.542 76 H N -0.833 118.273 119.070 0.060 0.000 2.966 76 H HA 0.369 4.925 4.556 -0.000 0.000 0.330 76 H C -0.745 174.556 175.328 -0.047 0.000 1.292 76 H CA -0.688 55.331 56.048 -0.049 0.000 1.127 76 H CB 1.453 31.222 29.762 0.011 0.000 1.863 76 H HN 0.781 nan 8.280 nan 0.000 0.543 77 S N 0.959 116.733 115.700 0.122 0.000 3.628 77 S HA -0.124 4.346 4.470 0.000 0.000 0.373 77 S C -2.466 172.141 174.600 0.012 0.000 0.968 77 S CA 0.449 58.702 58.200 0.088 0.000 1.215 77 S CB -1.775 61.534 63.200 0.182 0.000 0.912 77 S HN 0.655 nan 8.310 nan 0.000 0.495 78 P HA 0.221 nan 4.420 nan 0.000 0.271 78 P C -0.516 176.843 177.300 0.098 0.000 1.216 78 P CA 0.138 63.246 63.100 0.014 0.000 0.776 78 P CB 0.525 32.145 31.700 -0.134 0.000 0.881 79 Q N 2.834 122.738 119.800 0.173 0.000 2.363 79 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 79 Q C 0.028 176.126 176.000 0.163 0.000 1.032 79 Q CA -0.672 55.211 55.803 0.134 0.000 0.746 79 Q CB 1.476 30.276 28.738 0.104 0.000 1.237 79 Q HN 0.506 nan 8.270 nan 0.000 0.475 80 I N 3.243 123.872 120.570 0.098 0.000 2.587 80 I HA -0.047 4.123 4.170 0.000 0.000 0.284 80 I C 1.446 177.586 176.117 0.038 0.000 1.134 80 I CA 0.373 61.691 61.300 0.030 0.000 1.410 80 I CB 0.444 38.389 38.000 -0.091 0.000 1.392 80 I HN 0.592 nan 8.210 nan 0.000 0.545 81 I N 4.178 124.773 120.570 0.042 0.000 2.628 81 I HA 0.119 4.289 4.170 0.000 0.000 0.255 81 I C 0.896 177.020 176.117 0.011 0.000 1.119 81 I CA 0.676 61.992 61.300 0.027 0.000 1.448 81 I CB 0.201 38.215 38.000 0.023 0.000 1.133 81 I HN 0.620 nan 8.210 nan 0.000 0.438 82 E N -0.357 119.844 120.200 0.002 0.000 2.352 82 E HA 0.340 4.690 4.350 0.000 0.000 0.280 82 E C -1.978 174.617 176.600 -0.008 0.000 0.930 82 E CA -0.591 55.809 56.400 -0.001 0.000 0.765 82 E CB 2.879 32.580 29.700 0.001 0.000 1.219 82 E HN 0.102 nan 8.360 nan 0.000 0.434 83 C N 5.615 124.917 119.300 0.005 0.000 2.607 83 C HA 0.797 5.257 4.460 0.000 0.000 0.350 83 C C -1.254 173.766 174.990 0.050 0.000 1.101 83 C CA -0.211 58.835 59.018 0.046 0.000 1.282 83 C CB 0.047 27.814 27.740 0.046 0.000 1.825 83 C HN 0.843 nan 8.230 nan 0.000 0.460 84 M N 5.717 125.273 119.600 -0.073 0.000 2.605 84 M HA 0.365 4.845 4.480 0.000 0.000 0.281 84 M C -2.716 173.062 176.300 -0.871 0.000 1.166 84 M CA -1.012 54.081 55.300 -0.345 0.000 0.875 84 M CB 2.858 35.354 32.600 -0.173 0.000 1.732 84 M HN 0.322 nan 8.290 nan 0.000 0.504 85 P HA 0.259 nan 4.420 nan 0.000 0.269 85 P C -1.382 175.699 177.300 -0.366 0.000 1.209 85 P CA 0.011 62.597 63.100 -0.857 0.000 0.776 85 P CB 0.130 31.569 31.700 -0.436 0.000 0.876 86 I N -1.018 119.425 120.570 -0.213 0.000 2.892 86 I HA 0.541 4.711 4.170 0.000 0.000 0.306 86 I C 0.905 176.994 176.117 -0.046 0.000 1.078 86 I CA -1.148 60.096 61.300 -0.094 0.000 1.032 86 I CB 2.523 40.499 38.000 -0.041 0.000 1.229 86 I HN 0.026 nan 8.210 nan 0.000 0.435 87 R N 1.946 122.427 120.500 -0.031 0.000 2.127 87 R HA 0.189 4.529 4.340 0.000 0.000 0.217 87 R C 0.320 176.616 176.300 -0.007 0.000 1.074 87 R CA 0.675 56.765 56.100 -0.017 0.000 0.991 87 R CB -0.242 30.047 30.300 -0.018 0.000 0.895 87 R HN 0.754 nan 8.270 nan 0.000 0.450 88 R N 0.286 120.783 120.500 -0.006 0.000 2.663 88 R HA 0.348 4.688 4.340 0.000 0.000 0.267 88 R C -1.084 175.219 176.300 0.005 0.000 1.038 88 R CA -0.697 55.401 56.100 -0.002 0.000 0.886 88 R CB 1.606 31.897 30.300 -0.015 0.000 1.249 88 R HN -0.175 nan 8.270 nan 0.000 0.463 89 R N 1.210 121.719 120.500 0.015 0.000 2.679 89 R HA 0.179 4.519 4.340 0.000 0.000 0.269 89 R C 0.209 176.493 176.300 -0.026 0.000 1.076 89 R CA 0.179 56.301 56.100 0.036 0.000 1.160 89 R CB 0.449 30.782 30.300 0.054 0.000 1.054 89 R HN 0.744 nan 8.270 nan 0.000 0.507 90 N N -0.293 118.371 118.700 -0.060 0.000 2.239 90 N HA 0.104 4.844 4.740 0.000 0.000 0.208 90 N C -0.374 174.822 175.510 -0.522 0.000 1.200 90 N CA 0.048 52.904 53.050 -0.324 0.000 0.895 90 N CB 0.602 38.785 38.487 -0.507 0.000 1.085 90 N HN 0.370 nan 8.380 nan 0.000 0.500 91 F N 1.521 121.487 119.950 0.025 0.000 2.850 91 F HA 0.227 4.754 4.527 -0.000 0.000 0.306 91 F C 1.517 177.344 175.800 0.046 0.000 1.162 91 F CA -0.366 57.664 58.000 0.052 0.000 1.327 91 F CB 0.384 39.424 39.000 0.067 0.000 0.953 91 F HN 0.040 nan 8.300 nan 0.000 0.507 92 E N 0.404 120.655 120.200 0.086 0.000 2.409 92 E HA -0.114 4.237 4.350 0.000 0.000 0.198 92 E C 1.826 178.409 176.600 -0.028 0.000 1.024 92 E CA 1.350 57.775 56.400 0.040 0.000 0.861 92 E CB -0.711 28.986 29.700 -0.006 0.000 0.788 92 E HN 0.446 nan 8.360 nan 0.000 0.521 93 V N -2.898 116.961 119.914 -0.091 0.000 2.667 93 V HA 0.028 4.148 4.120 0.000 0.000 0.252 93 V C 0.559 176.334 176.094 -0.531 0.000 1.065 93 V CA 0.462 62.545 62.300 -0.361 0.000 1.083 93 V CB -1.045 30.491 31.823 -0.479 0.000 0.692 93 V HN 0.187 nan 8.190 nan 0.000 0.468 94 W N 0.194 121.532 121.300 0.063 0.000 2.739 94 W HA 0.622 5.282 4.660 -0.000 0.000 0.331 94 W C 1.582 178.131 176.519 0.051 0.000 1.049 94 W CA 0.033 57.407 57.345 0.049 0.000 1.234 94 W CB 1.929 31.417 29.460 0.046 0.000 1.404 94 W HN -0.048 nan 8.180 nan 0.000 0.477 95 S N 1.699 117.570 115.700 0.285 0.000 2.370 95 S HA -0.109 4.361 4.470 0.000 0.000 0.226 95 S C 0.527 175.229 174.600 0.169 0.000 1.033 95 S CA 1.163 59.472 58.200 0.182 0.000 1.011 95 S CB -0.063 63.220 63.200 0.140 0.000 0.852 95 S HN 0.502 nan 8.310 nan 0.000 0.457 96 M N 0.227 119.939 119.600 0.185 0.000 2.414 96 M HA 0.475 4.955 4.480 0.000 0.000 0.287 96 M C -1.700 174.604 176.300 0.007 0.000 1.181 96 M CA -0.604 54.754 55.300 0.098 0.000 0.933 96 M CB 2.215 34.838 32.600 0.038 0.000 1.732 96 M HN 0.336 nan 8.290 nan 0.000 0.486 97 Q N 2.321 122.069 119.800 -0.088 0.000 2.377 97 Q HA 0.946 5.286 4.340 0.000 0.000 0.271 97 Q C -1.967 173.886 176.000 -0.245 0.000 1.077 97 Q CA -0.725 54.876 55.803 -0.337 0.000 0.820 97 Q CB 2.219 30.729 28.738 -0.379 0.000 1.347 97 Q HN 0.944 nan 8.270 nan 0.000 0.444 98 A N 4.225 126.836 122.820 -0.347 0.000 2.398 98 A HA 0.693 5.013 4.320 0.000 0.000 0.301 98 A C -1.454 175.907 177.584 -0.371 0.000 1.041 98 A CA -0.579 51.322 52.037 -0.226 0.000 0.711 98 A CB 1.157 20.139 19.000 -0.030 0.000 1.240 98 A HN 0.616 nan 8.150 nan 0.000 0.420 99 I N 2.023 122.489 120.570 -0.175 0.000 2.499 99 I HA 0.330 4.500 4.170 0.000 0.000 0.288 99 I C 0.020 176.156 176.117 0.033 0.000 1.048 99 I CA -0.174 60.977 61.300 -0.249 0.000 1.062 99 I CB 1.694 39.397 38.000 -0.495 0.000 1.238 99 I HN 0.575 nan 8.210 nan 0.000 0.426 100 T N 5.476 120.109 114.554 0.132 0.000 2.832 100 T HA 0.448 4.798 4.350 0.000 0.000 0.296 100 T C 0.133 174.879 174.700 0.077 0.000 0.968 100 T CA -0.218 61.982 62.100 0.167 0.000 1.107 100 T CB 1.133 70.122 68.868 0.201 0.000 0.916 100 T HN 0.288 nan 8.240 nan 0.000 0.517 101 V N 6.405 126.351 119.914 0.053 0.000 2.380 101 V HA 0.497 4.617 4.120 0.000 0.000 0.286 101 V C 0.117 176.208 176.094 -0.005 0.000 1.015 101 V CA -0.848 61.495 62.300 0.071 0.000 0.834 101 V CB 0.598 32.514 31.823 0.156 0.000 1.009 101 V HN 1.048 nan 8.190 nan 0.000 0.428 102 N N 1.486 120.191 118.700 0.009 0.000 3.439 102 N HA 0.316 5.056 4.740 0.000 0.000 0.313 102 N C -0.320 175.187 175.510 -0.004 0.000 1.598 102 N CA -0.764 52.265 53.050 -0.035 0.000 0.830 102 N CB 1.810 40.252 38.487 -0.075 0.000 1.849 102 N HN 0.193 nan 8.380 nan 0.000 0.598 103 D N -0.405 119.983 120.400 -0.021 0.000 2.349 103 D HA 0.223 4.863 4.640 0.000 0.000 0.224 103 D C 0.966 177.272 176.300 0.011 0.000 1.029 103 D CA 0.350 54.348 54.000 -0.003 0.000 0.879 103 D CB -0.030 40.761 40.800 -0.014 0.000 0.906 103 D HN 0.350 nan 8.370 nan 0.000 0.528 104 L N -0.545 120.687 121.223 0.014 0.000 2.607 104 L HA 0.192 4.532 4.340 0.000 0.000 0.228 104 L C 0.792 177.690 176.870 0.047 0.000 1.123 104 L CA -0.103 54.752 54.840 0.026 0.000 0.890 104 L CB 0.162 42.234 42.059 0.022 0.000 1.103 104 L HN -0.165 nan 8.230 nan 0.000 0.468 105 S N -0.160 115.575 115.700 0.059 0.000 2.589 105 S HA 0.073 4.543 4.470 0.000 0.000 0.265 105 S C 0.631 175.278 174.600 0.078 0.000 1.342 105 S CA -0.201 58.053 58.200 0.090 0.000 1.005 105 S CB 1.006 64.276 63.200 0.117 0.000 0.909 105 S HN 0.115 nan 8.310 nan 0.000 0.555 106 T N 2.096 116.701 114.554 0.087 0.000 2.903 106 T HA 0.015 4.365 4.350 0.000 0.000 0.314 106 T C 1.408 176.143 174.700 0.058 0.000 1.078 106 T CA -0.289 61.846 62.100 0.060 0.000 1.114 106 T CB 0.252 69.148 68.868 0.047 0.000 0.987 106 T HN 0.522 nan 8.240 nan 0.000 0.548 107 E N 1.748 121.973 120.200 0.041 0.000 2.153 107 E HA -0.172 4.178 4.350 0.000 0.000 0.194 107 E C 2.047 178.675 176.600 0.045 0.000 0.988 107 E CA 1.049 57.473 56.400 0.040 0.000 0.811 107 E CB -0.186 29.530 29.700 0.027 0.000 0.746 107 E HN 0.735 nan 8.360 nan 0.000 0.466 108 Q N 0.782 120.603 119.800 0.036 0.000 2.061 108 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 108 Q C 2.180 178.223 176.000 0.071 0.000 0.984 108 Q CA 1.686 57.510 55.803 0.035 0.000 0.846 108 Q CB 0.119 28.859 28.738 0.004 0.000 0.902 108 Q HN 0.117 nan 8.270 nan 0.000 0.421 109 V N 0.984 120.956 119.914 0.097 0.000 2.379 109 V HA -0.219 3.901 4.120 0.000 0.000 0.245 109 V C 2.185 178.393 176.094 0.190 0.000 1.044 109 V CA 1.900 64.301 62.300 0.169 0.000 1.036 109 V CB -0.414 31.536 31.823 0.212 0.000 0.664 109 V HN 0.332 nan 8.190 nan 0.000 0.453 110 K N -0.205 120.276 120.400 0.135 0.000 2.103 110 K HA -0.171 4.149 4.320 0.000 0.000 0.207 110 K C 2.161 178.826 176.600 0.108 0.000 1.048 110 K CA 1.911 58.268 56.287 0.116 0.000 0.930 110 K CB -0.424 32.124 32.500 0.080 0.000 0.716 110 K HN 0.461 nan 8.250 nan 0.000 0.444 111 T N 1.983 116.590 114.554 0.090 0.000 2.821 111 T HA -0.095 4.255 4.350 0.000 0.000 0.267 111 T C 1.764 176.517 174.700 0.089 0.000 1.046 111 T CA 0.735 62.873 62.100 0.064 0.000 1.139 111 T CB -0.088 68.803 68.868 0.039 0.000 0.871 111 T HN 0.155 nan 8.240 nan 0.000 0.454 112 L N 0.933 122.253 121.223 0.161 0.000 2.046 112 L HA -0.119 4.221 4.340 0.000 0.000 0.208 112 L C 2.523 179.646 176.870 0.423 0.000 1.077 112 L CA 1.185 56.190 54.840 0.275 0.000 0.747 112 L CB -0.374 41.873 42.059 0.313 0.000 0.896 112 L HN 0.148 nan 8.230 nan 0.000 0.432 113 V N -0.200 119.944 119.914 0.382 0.000 2.287 113 V HA -0.334 3.786 4.120 0.000 0.000 0.248 113 V C 2.375 178.528 176.094 0.099 0.000 1.053 113 V CA 1.830 64.243 62.300 0.189 0.000 1.027 113 V CB -0.527 31.339 31.823 0.072 0.000 0.646 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 L N 0.262 121.527 121.223 0.070 0.000 2.083 114 L HA -0.166 4.174 4.340 0.000 0.000 0.209 114 L C 2.439 179.278 176.870 -0.051 0.000 1.083 114 L CA 2.064 56.904 54.840 0.000 0.000 0.752 114 L CB -0.787 41.268 42.059 -0.007 0.000 0.899 114 L HN 0.286 nan 8.230 nan 0.000 0.433 115 K N -1.602 118.750 120.400 -0.080 0.000 2.152 115 K HA -0.220 4.100 4.320 0.000 0.000 0.206 115 K C 1.062 177.406 176.600 -0.425 0.000 1.048 115 K CA 1.881 57.991 56.287 -0.295 0.000 0.933 115 K CB -0.159 32.075 32.500 -0.443 0.000 0.721 115 K HN 0.472 nan 8.250 nan 0.000 0.447 116 Y N -0.459 119.873 120.300 0.052 0.000 2.557 116 Y HA 0.156 4.706 4.550 0.000 0.000 0.247 116 Y C 0.165 176.055 175.900 -0.017 0.000 1.164 116 Y CA -0.443 57.680 58.100 0.039 0.000 1.218 116 Y CB 1.102 39.626 38.460 0.105 0.000 1.210 116 Y HN 0.055 nan 8.280 nan 0.000 0.529 117 S N -2.418 113.314 115.700 0.053 0.000 2.661 117 S HA 0.432 4.902 4.470 0.000 0.000 0.268 117 S C 0.811 175.365 174.600 -0.076 0.000 1.162 117 S CA -0.325 57.877 58.200 0.002 0.000 0.817 117 S CB 0.698 63.896 63.200 -0.005 0.000 1.141 117 S HN 0.084 nan 8.310 nan 0.000 0.477 118 G N -0.597 108.138 108.800 -0.110 0.000 2.534 118 G HA2 0.349 4.309 3.960 0.000 0.000 0.217 118 G HA3 0.349 4.309 3.960 0.000 0.000 0.217 118 G C -0.147 174.287 174.900 -0.776 0.000 1.128 118 G CA 0.633 45.488 45.100 -0.409 0.000 0.784 118 G HN 0.453 nan 8.290 nan 0.000 0.542 119 F N -3.088 116.844 119.950 -0.030 0.000 2.715 119 F HA 0.427 4.954 4.527 -0.000 0.000 0.318 119 F C 1.090 176.872 175.800 -0.029 0.000 1.141 119 F CA -0.746 57.236 58.000 -0.029 0.000 0.950 119 F CB 1.371 40.350 39.000 -0.035 0.000 1.374 119 F HN -0.253 nan 8.300 nan 0.000 0.477 120 T N -0.875 113.800 114.554 0.201 0.000 3.113 120 T HA 0.013 4.363 4.350 0.000 0.000 0.256 120 T C 0.477 175.221 174.700 0.072 0.000 1.131 120 T CA 0.998 63.162 62.100 0.106 0.000 1.074 120 T CB -0.497 68.424 68.868 0.089 0.000 0.944 120 T HN 0.612 nan 8.240 nan 0.000 0.516 121 T N 1.301 115.897 114.554 0.071 0.000 2.829 121 T HA 0.525 4.875 4.350 0.000 0.000 0.282 121 T C -0.313 174.360 174.700 -0.045 0.000 0.990 121 T CA -0.961 61.133 62.100 -0.009 0.000 1.028 121 T CB 0.951 69.785 68.868 -0.056 0.000 0.951 121 T HN 0.100 nan 8.240 nan 0.000 0.460 122 L N 4.759 125.918 121.223 -0.106 0.000 2.433 122 L HA 0.437 4.777 4.340 0.000 0.000 0.275 122 L C 0.180 176.956 176.870 -0.157 0.000 1.128 122 L CA 0.509 55.230 54.840 -0.197 0.000 0.875 122 L CB -0.206 41.710 42.059 -0.239 0.000 1.171 122 L HN 0.733 nan 8.230 nan 0.000 0.463 123 R N 6.172 126.592 120.500 -0.133 0.000 2.487 123 R HA 0.288 4.628 4.340 0.000 0.000 0.288 123 R C -1.868 174.383 176.300 -0.082 0.000 1.394 123 R CA -1.406 54.642 56.100 -0.087 0.000 1.155 123 R CB 0.982 31.260 30.300 -0.036 0.000 1.156 123 R HN 0.460 nan 8.270 nan 0.000 0.553 124 P HA -0.228 nan 4.420 nan 0.000 0.217 124 P C 1.246 178.529 177.300 -0.028 0.000 1.148 124 P CA 1.381 64.443 63.100 -0.064 0.000 0.828 124 P CB 0.276 31.952 31.700 -0.040 0.000 0.783 125 S N -0.997 114.693 115.700 -0.015 0.000 2.500 125 S HA -0.012 4.458 4.470 0.000 0.000 0.239 125 S C 1.682 176.286 174.600 0.008 0.000 0.989 125 S CA 0.899 59.101 58.200 0.003 0.000 0.951 125 S CB -0.988 62.216 63.200 0.007 0.000 0.759 125 S HN 0.140 nan 8.310 nan 0.000 0.523 126 A N 0.458 123.280 122.820 0.003 0.000 2.423 126 A HA 0.647 4.967 4.320 0.000 0.000 0.246 126 A C 0.408 178.000 177.584 0.013 0.000 1.278 126 A CA -0.509 51.540 52.037 0.019 0.000 0.903 126 A CB -0.207 18.819 19.000 0.043 0.000 0.997 126 A HN 0.579 nan 8.150 nan 0.000 0.510 127 M N 0.921 120.523 119.600 0.003 0.000 2.457 127 M HA 0.353 4.833 4.480 0.000 0.000 0.300 127 M C -1.184 175.124 176.300 0.014 0.000 1.141 127 M CA -0.986 54.319 55.300 0.010 0.000 0.901 127 M CB 2.138 34.729 32.600 -0.015 0.000 1.687 127 M HN 0.339 nan 8.290 nan 0.000 0.449 128 D N 1.652 122.067 120.400 0.025 0.000 2.423 128 D HA 0.349 4.989 4.640 0.000 0.000 0.255 128 D C -2.246 174.065 176.300 0.018 0.000 1.174 128 D CA -1.866 52.148 54.000 0.023 0.000 1.008 128 D CB 0.153 40.969 40.800 0.028 0.000 1.101 128 D HN 0.162 nan 8.370 nan 0.000 0.516 129 P HA -0.150 nan 4.420 nan 0.000 0.216 129 P C 1.157 178.464 177.300 0.012 0.000 1.150 129 P CA 1.399 64.506 63.100 0.012 0.000 0.837 129 P CB 0.117 31.824 31.700 0.011 0.000 0.786 130 E N -0.238 119.972 120.200 0.017 0.000 2.106 130 E HA -0.224 4.126 4.350 0.000 0.000 0.192 130 E C 1.945 178.541 176.600 -0.007 0.000 0.984 130 E CA 0.994 57.404 56.400 0.017 0.000 0.806 130 E CB -0.152 29.569 29.700 0.035 0.000 0.750 130 E HN 0.289 nan 8.360 nan 0.000 0.458 131 Q N -0.258 119.549 119.800 0.012 0.000 2.046 131 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 131 Q C 2.483 178.424 176.000 -0.099 0.000 0.975 131 Q CA 1.625 57.420 55.803 -0.014 0.000 0.836 131 Q CB -0.118 28.678 28.738 0.097 0.000 0.896 131 Q HN 0.391 nan 8.270 nan 0.000 0.428 132 C N 0.402 119.689 119.300 -0.022 0.000 2.413 132 C HA -0.160 4.300 4.460 0.000 0.000 0.276 132 C C 2.601 177.611 174.990 0.034 0.000 1.236 132 C CA 0.596 59.624 59.018 0.016 0.000 1.735 132 C CB -1.021 26.724 27.740 0.009 0.000 2.031 132 C HN 0.519 nan 8.230 nan 0.000 0.474 133 L N 1.859 123.088 121.223 0.010 0.000 2.012 133 L HA -0.125 4.215 4.340 0.000 0.000 0.210 133 L C 2.148 179.023 176.870 0.008 0.000 1.073 133 L CA 2.003 56.876 54.840 0.054 0.000 0.748 133 L CB -0.967 41.126 42.059 0.057 0.000 0.891 133 L HN 0.334 nan 8.230 nan 0.000 0.431 134 N N -0.936 117.670 118.700 -0.156 0.000 2.188 134 N HA -0.209 4.531 4.740 0.000 0.000 0.184 134 N C 1.901 177.137 175.510 -0.457 0.000 1.018 134 N CA 1.600 54.472 53.050 -0.297 0.000 0.858 134 N CB -0.443 37.816 38.487 -0.380 0.000 0.989 134 N HN 0.480 nan 8.380 nan 0.000 0.426 135 F N 2.054 121.548 119.950 -0.761 0.000 2.069 135 F HA -0.157 4.370 4.527 0.000 0.000 0.298 135 F C 2.165 177.934 175.800 -0.052 0.000 1.113 135 F CA 1.262 59.038 58.000 -0.373 0.000 1.214 135 F CB -0.331 38.551 39.000 -0.197 0.000 0.978 135 F HN -0.078 nan 8.300 nan 0.000 0.474 136 L N -0.016 121.160 121.223 -0.078 0.000 2.046 136 L HA -0.256 4.084 4.340 0.000 0.000 0.208 136 L C 2.496 179.459 176.870 0.155 0.000 1.077 136 L CA 1.252 56.083 54.840 -0.015 0.000 0.747 136 L CB -0.767 41.350 42.059 0.096 0.000 0.896 136 L HN 0.271 nan 8.230 nan 0.000 0.432 137 L N -0.557 120.761 121.223 0.159 0.000 2.046 137 L HA -0.249 4.091 4.340 0.000 0.000 0.208 137 L C 2.159 179.008 176.870 -0.036 0.000 1.077 137 L CA 1.184 56.027 54.840 0.004 0.000 0.747 137 L CB -0.566 41.446 42.059 -0.079 0.000 0.896 137 L HN 0.269 nan 8.230 nan 0.000 0.432 138 D N -0.249 120.113 120.400 -0.063 0.000 2.149 138 D HA -0.135 4.505 4.640 0.000 0.000 0.201 138 D C 2.135 178.400 176.300 -0.059 0.000 0.972 138 D CA 1.030 55.013 54.000 -0.029 0.000 0.835 138 D CB 0.071 40.910 40.800 0.065 0.000 0.966 138 D HN 0.276 nan 8.370 nan 0.000 0.476 139 I N 0.371 120.830 120.570 -0.186 0.000 2.406 139 I HA -0.161 4.009 4.170 0.000 0.000 0.249 139 I C 2.081 178.262 176.117 0.106 0.000 1.122 139 I CA 0.612 61.854 61.300 -0.096 0.000 1.431 139 I CB 0.095 37.869 38.000 -0.376 0.000 1.087 139 I HN -0.096 nan 8.210 nan 0.000 0.424 140 A N 1.565 124.441 122.820 0.093 0.000 1.940 140 A HA -0.268 4.052 4.320 0.000 0.000 0.219 140 A C 2.040 179.713 177.584 0.148 0.000 1.176 140 A CA 1.434 53.579 52.037 0.181 0.000 0.631 140 A CB -0.414 18.730 19.000 0.240 0.000 0.814 140 A HN 0.115 nan 8.150 nan 0.000 0.446 141 K N -0.134 120.309 120.400 0.071 0.000 2.148 141 K HA -0.068 4.252 4.320 0.000 0.000 0.204 141 K C 1.657 178.282 176.600 0.041 0.000 1.050 141 K CA 0.601 56.913 56.287 0.041 0.000 0.942 141 K CB -0.044 32.460 32.500 0.006 0.000 0.724 141 K HN 0.351 nan 8.250 nan 0.000 0.446 142 I N -2.847 117.746 120.570 0.038 0.000 3.427 142 I HA 0.065 4.235 4.170 0.000 0.000 0.288 142 I C -0.324 175.690 176.117 -0.171 0.000 1.249 142 I CA -0.139 61.118 61.300 -0.070 0.000 1.421 142 I CB 0.123 38.047 38.000 -0.127 0.000 1.086 142 I HN -0.139 nan 8.210 nan 0.000 0.448 143 Y N 2.419 122.735 120.300 0.026 0.000 2.504 143 Y HA 0.169 4.719 4.550 -0.000 0.000 0.339 143 Y C -0.985 174.972 175.900 0.095 0.000 0.974 143 Y CA -0.380 57.736 58.100 0.027 0.000 1.232 143 Y CB 0.226 38.674 38.460 -0.020 0.000 1.108 143 Y HN -0.513 nan 8.280 nan 0.000 0.509 144 E N 0.314 120.637 120.200 0.205 0.000 2.728 144 E HA -0.326 nan 4.350 nan 0.000 0.261 144 E C -0.764 175.998 176.600 0.270 0.000 1.316 144 E CA 0.974 57.486 56.400 0.185 0.000 1.511 144 E CB -0.244 29.590 29.700 0.223 0.000 1.979 144 E HN 0.204 8.733 8.360 0.283 0.000 0.580 145 L N 0.381 121.692 121.223 0.146 0.000 2.376 145 L HA 0.449 4.789 4.340 0.000 0.000 0.267 145 L C 1.785 178.404 176.870 -0.419 0.000 1.035 145 L CA 0.349 55.192 54.840 0.004 0.000 0.800 145 L CB 0.657 42.715 42.059 -0.002 0.000 1.290 145 L HN 0.544 nan 8.230 nan 0.000 0.462 146 S N -1.531 113.641 115.700 -0.881 0.000 2.555 146 S HA -0.010 4.460 4.470 0.000 0.000 0.230 146 S C -0.082 174.057 174.600 -0.769 0.000 0.978 146 S CA 0.557 57.952 58.200 -1.342 0.000 0.934 146 S CB -0.778 61.678 63.200 -1.240 0.000 0.766 146 S HN 0.830 nan 8.310 nan 0.000 0.533 147 D N -0.446 119.620 120.400 -0.556 0.000 2.671 147 D HA 0.300 4.940 4.640 0.000 0.000 0.273 147 D C -0.732 175.304 176.300 -0.440 0.000 1.264 147 D CA -0.852 52.730 54.000 -0.696 0.000 0.788 147 D CB 0.148 40.279 40.800 -1.116 0.000 1.324 147 D HN 0.032 nan 8.370 nan 0.000 0.424 148 N N 0.042 118.447 118.700 -0.492 0.000 2.338 148 N HA 0.108 4.848 4.740 0.000 0.000 0.251 148 N C -0.335 175.197 175.510 0.037 0.000 1.199 148 N CA -0.503 52.483 53.050 -0.105 0.000 0.879 148 N CB -0.315 38.175 38.487 0.005 0.000 1.159 148 N HN 0.285 nan 8.380 nan 0.000 0.514 149 F N 0.021 119.895 119.950 -0.127 0.000 2.367 149 F HA 0.252 4.779 4.527 -0.000 0.000 0.298 149 F C 1.133 176.650 175.800 -0.471 0.000 1.094 149 F CA 0.161 57.954 58.000 -0.345 0.000 1.409 149 F CB -0.470 38.191 39.000 -0.564 0.000 1.064 149 F HN 0.002 nan 8.300 nan 0.000 0.528 150 F N -1.257 118.787 119.950 0.157 0.000 2.500 150 F HA 0.319 4.846 4.527 0.000 0.000 0.285 150 F C 0.263 176.106 175.800 0.071 0.000 1.088 150 F CA -0.002 58.056 58.000 0.096 0.000 1.432 150 F CB 0.255 39.293 39.000 0.063 0.000 1.131 150 F HN -0.254 nan 8.300 nan 0.000 0.582 151 L N -0.264 121.096 121.223 0.229 0.000 2.493 151 L HA 0.422 4.762 4.340 0.000 0.000 0.265 151 L C -0.956 176.001 176.870 0.144 0.000 0.954 151 L CA -0.537 54.397 54.840 0.156 0.000 0.844 151 L CB 1.300 43.440 42.059 0.136 0.000 1.302 151 L HN -0.108 nan 8.230 nan 0.000 0.405 152 D N 3.194 123.675 120.400 0.134 0.000 2.530 152 D HA 0.896 5.536 4.640 0.000 0.000 0.282 152 D C -0.595 175.768 176.300 0.105 0.000 1.204 152 D CA 0.857 54.963 54.000 0.177 0.000 1.093 152 D CB 1.433 42.332 40.800 0.164 0.000 1.154 152 D HN 0.808 nan 8.370 nan 0.000 0.593 153 L N 0.000 121.244 121.223 0.035 0.000 2.949 153 L HA 0.000 4.340 4.340 0.000 0.000 0.249 153 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 153 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502