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_E 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 0.000 174.747 174.600 0.245 0.000 1.055 5 S CA 0.000 58.307 58.200 0.178 0.000 1.107 5 S CB 0.000 63.250 63.200 0.083 0.000 0.593 6 L N 3.291 124.626 121.223 0.186 0.000 2.462 6 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 6 L C -1.043 175.967 176.870 0.233 0.000 1.166 6 L CA 0.449 55.394 54.840 0.174 0.000 0.880 6 L CB -0.085 42.027 42.059 0.089 0.000 1.142 6 L HN 0.411 nan 8.230 nan 0.000 0.473 7 Y N 4.360 124.680 120.300 0.032 0.000 2.576 7 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 7 Y C -0.250 175.674 175.900 0.040 0.000 1.018 7 Y CA -0.838 57.281 58.100 0.031 0.000 1.050 7 Y CB 1.604 40.080 38.460 0.026 0.000 1.280 7 Y HN 0.552 nan 8.280 nan 0.000 0.474 8 R N 2.905 123.471 120.500 0.110 0.000 2.621 8 R HA 0.716 5.056 4.340 -0.000 0.000 0.292 8 R C -2.234 174.125 176.300 0.099 0.000 0.969 8 R CA -0.759 55.401 56.100 0.101 0.000 0.887 8 R CB 1.406 31.745 30.300 0.064 0.000 1.180 8 R HN 0.797 nan 8.270 nan 0.000 0.450 9 L N 5.967 127.240 121.223 0.084 0.000 2.381 9 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 9 L C -1.434 175.460 176.870 0.040 0.000 0.988 9 L CA -0.694 54.166 54.840 0.032 0.000 0.824 9 L CB 1.628 43.664 42.059 -0.038 0.000 1.263 9 L HN 0.660 nan 8.230 nan 0.000 0.410 10 I N 5.128 125.712 120.570 0.023 0.000 2.433 10 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 10 I C -1.069 175.091 176.117 0.072 0.000 1.001 10 I CA -0.666 60.643 61.300 0.015 0.000 1.119 10 I CB 1.625 39.617 38.000 -0.012 0.000 1.289 10 I HN 0.565 nan 8.210 nan 0.000 0.438 11 Y N 3.603 123.892 120.300 -0.018 0.000 2.615 11 Y HA 0.827 5.377 4.550 -0.000 0.000 0.341 11 Y C -0.719 175.222 175.900 0.069 0.000 1.089 11 Y CA -1.166 56.944 58.100 0.017 0.000 1.049 11 Y CB 1.406 39.902 38.460 0.060 0.000 1.296 11 Y HN 0.537 nan 8.280 nan 0.000 0.470 12 S N 1.077 116.855 115.700 0.130 0.000 2.599 12 S HA 0.929 5.399 4.470 -0.000 0.000 0.294 12 S C -0.837 173.933 174.600 0.283 0.000 1.094 12 S CA -0.045 58.206 58.200 0.083 0.000 0.931 12 S CB 1.573 64.795 63.200 0.036 0.000 1.093 12 S HN 1.628 nan 8.310 nan 0.000 0.488 13 S N 0.772 116.637 115.700 0.274 0.000 2.625 13 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 13 S C -1.953 172.750 174.600 0.173 0.000 1.161 13 S CA -0.945 57.406 58.200 0.252 0.000 0.820 13 S CB 1.457 64.897 63.200 0.400 0.000 1.137 13 S HN 0.644 nan 8.310 nan 0.000 0.470 14 Q N 1.383 121.159 119.800 -0.040 0.000 2.368 14 Q HA 0.458 4.798 4.340 -0.000 0.000 0.256 14 Q C 0.494 176.437 176.000 -0.095 0.000 0.980 14 Q CA -0.146 55.539 55.803 -0.197 0.000 0.887 14 Q CB 0.938 29.354 28.738 -0.537 0.000 1.221 14 Q HN 0.951 nan 8.270 nan 0.000 0.458 15 G N 2.491 111.357 108.800 0.109 0.000 2.554 15 G HA2 0.315 4.275 3.960 -0.000 0.000 0.238 15 G HA3 0.315 4.275 3.960 -0.000 0.000 0.238 15 G C 0.472 175.458 174.900 0.144 0.000 1.259 15 G CA -0.563 44.670 45.100 0.220 0.000 0.843 15 G HN 0.706 nan 8.290 nan 0.000 0.582 16 I N 0.334 121.025 120.570 0.202 0.000 2.892 16 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 16 I C -1.536 174.657 176.117 0.127 0.000 1.205 16 I CA -1.584 59.832 61.300 0.192 0.000 1.409 16 I CB 0.586 38.686 38.000 0.167 0.000 1.367 16 I HN 0.205 nan 8.210 nan 0.000 0.597 17 P HA -0.103 nan 4.420 nan 0.000 0.222 17 P C 0.421 177.757 177.300 0.060 0.000 1.142 17 P CA 1.291 64.438 63.100 0.078 0.000 0.788 17 P CB -0.130 31.608 31.700 0.065 0.000 0.767 18 N N -1.214 117.520 118.700 0.057 0.000 2.422 18 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 18 N C 0.905 176.431 175.510 0.026 0.000 1.080 18 N CA 0.065 53.138 53.050 0.038 0.000 0.893 18 N CB -1.297 37.210 38.487 0.033 0.000 0.973 18 N HN 0.089 nan 8.380 nan 0.000 0.456 19 L N 0.692 121.928 121.223 0.022 0.000 2.737 19 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 19 L C 0.732 177.587 176.870 -0.025 0.000 1.179 19 L CA 0.769 55.593 54.840 -0.027 0.000 0.970 19 L CB -1.481 nan 42.059 nan 0.000 1.268 19 L HN 0.271 nan 8.230 nan 0.000 0.485 20 Q N 4.194 123.979 119.800 -0.026 0.000 2.204 20 Q HA 0.396 4.736 4.340 -0.000 0.000 0.254 20 Q C -1.126 174.856 176.000 -0.030 0.000 0.981 20 Q CA -1.401 54.394 55.803 -0.014 0.000 0.897 20 Q CB 1.850 30.585 28.738 -0.005 0.000 1.273 20 Q HN 0.642 nan 8.270 nan 0.000 0.464 21 P HA -0.279 nan 4.420 nan 0.000 0.218 21 P C 1.019 178.304 177.300 -0.025 0.000 1.154 21 P CA 1.432 64.523 63.100 -0.015 0.000 0.872 21 P CB 0.279 31.978 31.700 -0.000 0.000 0.790 22 Q N -0.224 119.563 119.800 -0.021 0.000 2.135 22 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 22 Q C 1.797 177.777 176.000 -0.034 0.000 0.981 22 Q CA 1.490 57.279 55.803 -0.023 0.000 0.856 22 Q CB -0.657 28.071 28.738 -0.017 0.000 0.902 22 Q HN 0.339 nan 8.270 nan 0.000 0.425 23 D N -0.034 120.342 120.400 -0.040 0.000 2.117 23 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 23 D C 2.045 178.306 176.300 -0.065 0.000 0.987 23 D CA 0.763 54.733 54.000 -0.050 0.000 0.829 23 D CB -0.029 40.742 40.800 -0.048 0.000 0.961 23 D HN 0.189 nan 8.370 nan 0.000 0.460 24 L N 1.042 122.221 121.223 -0.073 0.000 2.141 24 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 24 L C 2.309 179.145 176.870 -0.058 0.000 1.094 24 L CA 1.380 56.178 54.840 -0.069 0.000 0.763 24 L CB -0.272 41.743 42.059 -0.073 0.000 0.908 24 L HN -0.071 nan 8.230 nan 0.000 0.437 25 K N -0.617 119.754 120.400 -0.048 0.000 2.097 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 25 K C 1.675 178.247 176.600 -0.048 0.000 1.050 25 K CA 1.267 57.528 56.287 -0.042 0.000 0.938 25 K CB -0.219 32.263 32.500 -0.030 0.000 0.718 25 K HN 0.253 nan 8.250 nan 0.000 0.442 26 D N 1.205 121.575 120.400 -0.050 0.000 2.097 26 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 26 D C 1.945 178.203 176.300 -0.070 0.000 0.989 26 D CA 1.006 54.974 54.000 -0.053 0.000 0.827 26 D CB -0.216 40.554 40.800 -0.050 0.000 0.966 26 D HN 0.130 nan 8.370 nan 0.000 0.456 27 I N 0.893 121.407 120.570 -0.094 0.000 2.163 27 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 27 I C 2.526 178.581 176.117 -0.104 0.000 1.085 27 I CA 0.704 61.926 61.300 -0.129 0.000 1.347 27 I CB -0.137 37.747 38.000 -0.195 0.000 1.044 27 I HN 0.075 nan 8.210 nan 0.000 0.408 28 L N 1.014 122.185 121.223 -0.088 0.000 2.046 28 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 28 L C 2.942 179.777 176.870 -0.058 0.000 1.077 28 L CA 2.566 57.360 54.840 -0.077 0.000 0.747 28 L CB -1.041 40.973 42.059 -0.075 0.000 0.896 28 L HN 0.373 nan 8.230 nan 0.000 0.432 29 E N -0.357 119.813 120.200 -0.050 0.000 2.085 29 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 29 E C 2.096 178.676 176.600 -0.034 0.000 0.994 29 E CA 1.793 58.171 56.400 -0.036 0.000 0.801 29 E CB -0.988 28.693 29.700 -0.031 0.000 0.743 29 E HN 0.652 nan 8.360 nan 0.000 0.453 30 S N 0.856 116.530 115.700 -0.044 0.000 2.356 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 30 S C 2.561 177.140 174.600 -0.035 0.000 1.032 30 S CA 1.867 60.042 58.200 -0.041 0.000 1.005 30 S CB -0.303 62.864 63.200 -0.055 0.000 0.867 30 S HN 0.824 nan 8.310 nan 0.000 0.449 31 S N 1.893 117.566 115.700 -0.045 0.000 2.382 31 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 31 S C 1.806 176.400 174.600 -0.011 0.000 1.027 31 S CA 0.967 59.148 58.200 -0.031 0.000 0.991 31 S CB -0.574 62.599 63.200 -0.045 0.000 0.823 31 S HN 0.525 nan 8.310 nan 0.000 0.469 32 Q N 0.463 120.255 119.800 -0.015 0.000 2.297 32 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 32 Q C 2.387 178.392 176.000 0.007 0.000 0.962 32 Q CA 1.017 56.821 55.803 0.002 0.000 0.879 32 Q CB -0.125 28.610 28.738 -0.005 0.000 0.947 32 Q HN 0.664 nan 8.270 nan 0.000 0.462 33 R N 0.343 120.842 120.500 -0.002 0.000 2.075 33 R HA -0.046 4.293 4.340 -0.000 0.000 0.226 33 R C 1.528 177.831 176.300 0.005 0.000 1.114 33 R CA 1.169 57.269 56.100 0.001 0.000 0.972 33 R CB 0.249 30.545 30.300 -0.005 0.000 0.869 33 R HN 0.191 nan 8.270 nan 0.000 0.437 34 N N 0.562 119.263 118.700 0.002 0.000 2.251 34 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 34 N C 1.221 176.740 175.510 0.015 0.000 1.019 34 N CA 0.891 53.944 53.050 0.004 0.000 0.862 34 N CB -0.413 38.072 38.487 -0.003 0.000 0.992 34 N HN 0.193 nan 8.380 nan 0.000 0.429 35 N N 1.337 120.049 118.700 0.020 0.000 2.069 35 N HA -0.062 4.678 4.740 -0.000 0.000 0.191 35 N C -1.010 174.524 175.510 0.041 0.000 1.031 35 N CA 1.109 54.180 53.050 0.034 0.000 0.852 35 N CB -1.494 37.020 38.487 0.044 0.000 1.018 35 N HN 0.233 nan 8.380 nan 0.000 0.423 36 P HA -0.116 nan 4.420 nan 0.000 0.215 36 P C 1.060 178.381 177.300 0.034 0.000 1.157 36 P CA 1.868 64.993 63.100 0.041 0.000 0.874 36 P CB -0.126 31.597 31.700 0.038 0.000 0.790 37 A N -0.605 122.231 122.820 0.026 0.000 1.972 37 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 37 A C 1.899 179.497 177.584 0.023 0.000 1.169 37 A CA 1.717 53.767 52.037 0.022 0.000 0.635 37 A CB -1.195 17.815 19.000 0.016 0.000 0.810 37 A HN 0.163 nan 8.150 nan 0.000 0.446 38 N N -0.787 117.930 118.700 0.027 0.000 2.336 38 N HA 0.143 4.883 4.740 -0.000 0.000 0.189 38 N C 1.068 176.600 175.510 0.037 0.000 1.113 38 N CA 0.900 53.968 53.050 0.029 0.000 0.858 38 N CB 0.235 38.740 38.487 0.029 0.000 0.970 38 N HN 0.588 nan 8.380 nan 0.000 0.471 39 G N 1.016 109.841 108.800 0.041 0.000 2.225 39 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 39 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 39 G C -0.077 174.860 174.900 0.061 0.000 1.024 39 G CA -0.102 45.027 45.100 0.048 0.000 0.784 39 G HN 0.210 nan 8.290 nan 0.000 0.507 40 I N 1.542 122.150 120.570 0.064 0.000 2.365 40 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 40 I C 1.025 177.197 176.117 0.091 0.000 1.004 40 I CA 0.174 61.519 61.300 0.076 0.000 1.311 40 I CB 0.870 38.910 38.000 0.067 0.000 1.401 40 I HN 0.336 nan 8.210 nan 0.000 0.491 41 T N 1.706 116.328 114.554 0.112 0.000 2.907 41 T HA 0.959 5.309 4.350 -0.000 0.000 0.290 41 T C -0.084 174.703 174.700 0.146 0.000 1.066 41 T CA -0.551 61.640 62.100 0.152 0.000 1.012 41 T CB 2.695 71.665 68.868 0.171 0.000 1.184 41 T HN 0.996 nan 8.240 nan 0.000 0.522 42 G N -0.232 108.675 108.800 0.178 0.000 2.351 42 G HA2 0.454 4.414 3.960 -0.000 0.000 0.279 42 G HA3 0.454 4.414 3.960 -0.000 0.000 0.279 42 G C -2.510 172.383 174.900 -0.011 0.000 1.297 42 G CA -0.293 44.798 45.100 -0.014 0.000 0.886 42 G HN 1.249 nan 8.290 nan 0.000 0.493 43 L N -0.687 120.398 121.223 -0.229 0.000 2.513 43 L HA 0.902 5.242 4.340 -0.000 0.000 0.261 43 L C -1.798 174.974 176.870 -0.163 0.000 0.945 43 L CA -0.815 53.932 54.840 -0.154 0.000 0.848 43 L CB 1.955 43.925 42.059 -0.147 0.000 1.334 43 L HN 1.040 nan 8.230 nan 0.000 0.407 44 L N 4.729 125.880 121.223 -0.119 0.000 2.333 44 L HA 0.763 5.103 4.340 -0.000 0.000 0.280 44 L C -1.182 175.681 176.870 -0.012 0.000 1.004 44 L CA 0.028 54.829 54.840 -0.065 0.000 0.820 44 L CB 1.391 43.416 42.059 -0.057 0.000 1.247 44 L HN 0.773 nan 8.230 nan 0.000 0.416 45 C N 4.068 123.402 119.300 0.057 0.000 2.411 45 C HA 0.508 4.968 4.460 -0.000 0.000 0.330 45 C C -0.797 174.318 174.990 0.208 0.000 1.224 45 C CA -0.728 58.352 59.018 0.104 0.000 1.770 45 C CB 0.862 28.681 27.740 0.131 0.000 2.297 45 C HN 0.716 nan 8.230 nan 0.000 0.507 46 Y N 1.891 122.191 120.300 0.000 0.000 2.345 46 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 46 Y C 0.116 175.933 175.900 -0.139 0.000 0.959 46 Y CA -0.322 57.697 58.100 -0.135 0.000 1.204 46 Y CB 1.252 39.611 38.460 -0.169 0.000 1.135 46 Y HN 0.632 nan 8.280 nan 0.000 0.477 47 S N 6.462 121.801 115.700 -0.602 0.000 2.406 47 S HA 0.398 4.868 4.470 -0.000 0.000 0.224 47 S C -1.139 173.017 174.600 -0.740 0.000 1.426 47 S CA -0.903 56.973 58.200 -0.540 0.000 1.179 47 S CB -0.543 62.488 63.200 -0.281 0.000 1.042 47 S HN 0.549 nan 8.310 nan 0.000 0.479 48 K N 4.170 123.947 120.400 -1.039 0.000 2.472 48 K HA 0.016 4.336 4.320 -0.000 0.000 0.269 48 K C -1.679 174.684 176.600 -0.395 0.000 1.056 48 K CA -0.715 55.086 56.287 -0.810 0.000 1.158 48 K CB -0.219 32.024 32.500 -0.429 0.000 0.821 48 K HN 0.366 nan 8.250 nan 0.000 0.486 49 P HA 0.163 nan 4.420 nan 0.000 0.268 49 P C -0.644 176.540 177.300 -0.193 0.000 1.329 49 P CA -0.121 62.866 63.100 -0.188 0.000 0.899 49 P CB 0.740 32.404 31.700 -0.060 0.000 1.378 50 A N 0.128 122.769 122.820 -0.298 0.000 2.303 50 A HA 0.642 4.962 4.320 -0.000 0.000 0.317 50 A C -0.685 176.783 177.584 -0.193 0.000 1.149 50 A CA -0.409 51.524 52.037 -0.174 0.000 0.822 50 A CB 0.335 19.263 19.000 -0.119 0.000 1.131 50 A HN 0.010 nan 8.150 nan 0.000 0.493 51 F N 0.389 120.409 119.950 0.116 0.000 2.458 51 F HA 0.593 5.120 4.527 0.000 0.000 0.330 51 F C -0.058 175.703 175.800 -0.065 0.000 1.082 51 F CA -0.607 57.446 58.000 0.088 0.000 0.995 51 F CB 1.961 41.028 39.000 0.111 0.000 1.170 51 F HN 0.442 nan 8.300 nan 0.000 0.478 52 L N 3.199 124.474 121.223 0.085 0.000 2.409 52 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 52 L C -1.179 175.576 176.870 -0.193 0.000 0.980 52 L CA -0.224 54.550 54.840 -0.109 0.000 0.826 52 L CB 1.794 43.818 42.059 -0.058 0.000 1.268 52 L HN 0.707 nan 8.230 nan 0.000 0.407 53 Q N 3.075 122.599 119.800 -0.460 0.000 2.359 53 Q HA 0.703 5.043 4.340 -0.000 0.000 0.274 53 Q C -2.121 173.711 176.000 -0.280 0.000 1.074 53 Q CA -0.717 54.859 55.803 -0.377 0.000 0.810 53 Q CB 2.821 31.316 28.738 -0.406 0.000 1.342 53 Q HN 0.633 nan 8.270 nan 0.000 0.427 54 V N 5.336 125.116 119.914 -0.222 0.000 2.555 54 V HA 0.651 4.771 4.120 -0.000 0.000 0.302 54 V C -1.484 174.538 176.094 -0.119 0.000 1.038 54 V CA -0.524 61.663 62.300 -0.188 0.000 0.887 54 V CB 1.478 33.089 31.823 -0.354 0.000 0.991 54 V HN 0.797 nan 8.190 nan 0.000 0.434 55 L N 6.101 127.326 121.223 0.003 0.000 2.386 55 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 55 L C -0.520 176.402 176.870 0.086 0.000 0.993 55 L CA -0.524 54.352 54.840 0.060 0.000 0.819 55 L CB 2.191 44.322 42.059 0.119 0.000 1.294 55 L HN 0.629 nan 8.230 nan 0.000 0.414 56 E N 1.258 121.523 120.200 0.107 0.000 2.288 56 E HA 0.849 5.199 4.350 -0.000 0.000 0.268 56 E C -0.409 176.262 176.600 0.120 0.000 0.885 56 E CA -0.858 55.621 56.400 0.133 0.000 0.767 56 E CB 2.964 32.762 29.700 0.162 0.000 1.220 56 E HN 0.762 nan 8.360 nan 0.000 0.427 57 G N 1.057 109.932 108.800 0.125 0.000 2.343 57 G HA2 0.010 3.970 3.960 -0.000 0.000 0.289 57 G HA3 0.010 3.970 3.960 -0.000 0.000 0.289 57 G C -1.388 173.580 174.900 0.113 0.000 1.295 57 G CA -0.967 44.195 45.100 0.103 0.000 0.869 57 G HN 0.581 nan 8.290 nan 0.000 0.522 58 E N -0.600 119.648 120.200 0.079 0.000 2.413 58 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 58 E C 1.582 178.193 176.600 0.019 0.000 1.015 58 E CA 0.080 56.518 56.400 0.063 0.000 0.916 58 E CB 1.045 30.767 29.700 0.038 0.000 0.947 58 E HN 0.731 nan 8.360 nan 0.000 0.440 59 C N 4.226 123.494 119.300 -0.054 0.000 2.385 59 C HA -0.200 4.260 4.460 -0.000 0.000 0.275 59 C C 2.322 177.202 174.990 -0.185 0.000 1.207 59 C CA 1.854 60.680 59.018 -0.320 0.000 1.760 59 C CB -1.017 26.343 27.740 -0.633 0.000 2.051 59 C HN 1.045 nan 8.230 nan 0.000 0.467 60 E N -0.950 119.187 120.200 -0.104 0.000 2.110 60 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 60 E C 2.342 178.935 176.600 -0.012 0.000 0.988 60 E CA 1.149 57.516 56.400 -0.056 0.000 0.804 60 E CB -0.062 29.615 29.700 -0.038 0.000 0.745 60 E HN 0.640 nan 8.360 nan 0.000 0.458 61 Q N -0.024 119.777 119.800 0.001 0.000 2.079 61 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 61 Q C 2.392 178.420 176.000 0.047 0.000 0.974 61 Q CA 0.875 56.694 55.803 0.026 0.000 0.840 61 Q CB -0.467 28.290 28.738 0.032 0.000 0.898 61 Q HN 0.232 nan 8.270 nan 0.000 0.430 62 V N 2.350 122.291 119.914 0.046 0.000 2.287 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 62 V C 2.100 178.255 176.094 0.101 0.000 1.053 62 V CA 1.806 64.150 62.300 0.074 0.000 1.027 62 V CB -0.605 31.265 31.823 0.079 0.000 0.646 62 V HN 0.390 nan 8.190 nan 0.000 0.447 63 N N 0.168 118.920 118.700 0.088 0.000 2.120 63 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 63 N C 2.082 177.779 175.510 0.311 0.000 1.024 63 N CA 1.896 55.079 53.050 0.222 0.000 0.852 63 N CB -0.244 38.336 38.487 0.156 0.000 1.003 63 N HN 0.717 nan 8.380 nan 0.000 0.424 64 E N 1.017 121.304 120.200 0.146 0.000 2.058 64 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 64 E C 2.100 178.757 176.600 0.095 0.000 0.997 64 E CA 1.931 58.392 56.400 0.103 0.000 0.801 64 E CB -1.451 28.277 29.700 0.045 0.000 0.746 64 E HN 0.389 nan 8.360 nan 0.000 0.450 65 T N -0.782 113.820 114.554 0.081 0.000 2.674 65 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 65 T C 1.858 176.571 174.700 0.021 0.000 1.039 65 T CA 1.312 63.442 62.100 0.050 0.000 1.150 65 T CB -0.551 68.353 68.868 0.061 0.000 0.864 65 T HN 0.577 nan 8.240 nan 0.000 0.427 66 Y N 1.494 121.747 120.300 -0.078 0.000 2.128 66 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 66 Y C 2.613 178.345 175.900 -0.280 0.000 1.154 66 Y CA 1.710 59.671 58.100 -0.232 0.000 1.149 66 Y CB -0.302 37.968 38.460 -0.317 0.000 0.976 66 Y HN 0.385 nan 8.280 nan 0.000 0.505 67 H N -0.399 118.541 119.070 -0.217 0.000 2.462 67 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 67 H C 2.315 177.501 175.328 -0.237 0.000 1.049 67 H CA 1.410 57.293 56.048 -0.275 0.000 1.334 67 H CB -0.131 29.578 29.762 -0.089 0.000 1.404 67 H HN 0.386 nan 8.280 nan 0.000 0.544 68 R N 1.092 121.550 120.500 -0.071 0.000 2.062 68 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 68 R C 2.329 178.552 176.300 -0.129 0.000 1.136 68 R CA 1.061 57.116 56.100 -0.076 0.000 0.948 68 R CB -0.250 30.025 30.300 -0.042 0.000 0.845 68 R HN 0.134 nan 8.270 nan 0.000 0.430 69 I N 1.160 121.618 120.570 -0.187 0.000 2.194 69 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 69 I C 2.356 178.389 176.117 -0.138 0.000 1.093 69 I CA 1.618 62.812 61.300 -0.177 0.000 1.355 69 I CB -0.409 37.467 38.000 -0.207 0.000 1.046 69 I HN 0.231 nan 8.210 nan 0.000 0.413 70 V N -1.291 118.367 119.914 -0.428 0.000 2.688 70 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 70 V C 2.019 178.006 176.094 -0.178 0.000 1.084 70 V CA 1.481 63.536 62.300 -0.408 0.000 1.103 70 V CB -0.726 30.758 31.823 -0.566 0.000 0.688 70 V HN 0.451 nan 8.190 nan 0.000 0.480 71 Q N 0.444 120.177 119.800 -0.112 0.000 2.451 71 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 71 Q C 0.722 176.720 176.000 -0.003 0.000 0.947 71 Q CA 0.277 56.050 55.803 -0.051 0.000 0.937 71 Q CB -0.364 28.346 28.738 -0.047 0.000 1.025 71 Q HN 0.745 nan 8.270 nan 0.000 0.511 72 D N 1.202 121.625 120.400 0.037 0.000 2.417 72 D HA 0.014 4.654 4.640 -0.000 0.000 0.250 72 D C 0.875 177.250 176.300 0.125 0.000 1.166 72 D CA 0.493 54.525 54.000 0.053 0.000 0.881 72 D CB 0.944 41.728 40.800 -0.027 0.000 1.164 72 D HN 0.315 nan 8.370 nan 0.000 0.467 73 E N 3.847 124.088 120.200 0.067 0.000 2.472 73 E HA -0.135 4.215 4.350 -0.000 0.000 0.200 73 E C 1.713 178.384 176.600 0.119 0.000 1.046 73 E CA 0.749 57.199 56.400 0.082 0.000 0.871 73 E CB -0.330 29.395 29.700 0.042 0.000 0.806 73 E HN 0.533 nan 8.360 nan 0.000 0.533 74 R N -0.701 119.867 120.500 0.112 0.000 2.317 74 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 74 R C 0.607 177.064 176.300 0.261 0.000 0.914 74 R CA 0.701 56.869 56.100 0.113 0.000 1.060 74 R CB -0.079 30.221 30.300 -0.000 0.000 1.015 74 R HN 0.864 nan 8.270 nan 0.000 0.498 75 H N -1.884 117.260 119.070 0.123 0.000 2.990 75 H HA 0.396 4.952 4.556 -0.000 0.000 0.343 75 H C -0.935 174.481 175.328 0.147 0.000 1.270 75 H CA -1.304 54.834 56.048 0.150 0.000 1.118 75 H CB 1.365 31.251 29.762 0.206 0.000 1.861 75 H HN -0.001 nan 8.280 nan 0.000 0.544 76 H N -1.197 117.906 119.070 0.054 0.000 2.966 76 H HA 0.353 4.909 4.556 -0.000 0.000 0.330 76 H C -0.760 174.535 175.328 -0.055 0.000 1.292 76 H CA -0.697 55.317 56.048 -0.057 0.000 1.127 76 H CB 1.387 31.154 29.762 0.009 0.000 1.863 76 H HN 0.776 nan 8.280 nan 0.000 0.543 77 S N 1.032 116.811 115.700 0.132 0.000 3.628 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.373 77 S C -2.469 172.145 174.600 0.023 0.000 0.968 77 S CA 0.464 58.719 58.200 0.092 0.000 1.215 77 S CB -1.758 61.548 63.200 0.177 0.000 0.912 77 S HN 0.644 nan 8.310 nan 0.000 0.495 78 P HA 0.237 nan 4.420 nan 0.000 0.276 78 P C -0.547 176.821 177.300 0.113 0.000 1.230 78 P CA 0.034 63.156 63.100 0.038 0.000 0.776 78 P CB 0.574 32.210 31.700 -0.107 0.000 0.888 79 Q N 2.927 122.836 119.800 0.182 0.000 2.347 79 Q HA 0.381 4.721 4.340 -0.000 0.000 0.265 79 Q C 0.012 176.106 176.000 0.156 0.000 1.024 79 Q CA -0.710 55.173 55.803 0.134 0.000 0.731 79 Q CB 1.511 30.308 28.738 0.099 0.000 1.245 79 Q HN 0.511 nan 8.270 nan 0.000 0.472 80 I N 3.045 123.669 120.570 0.090 0.000 2.662 80 I HA -0.094 4.075 4.170 -0.000 0.000 0.285 80 I C 1.447 177.582 176.117 0.030 0.000 1.161 80 I CA 0.453 61.763 61.300 0.017 0.000 1.415 80 I CB 0.359 38.299 38.000 -0.099 0.000 1.385 80 I HN 0.597 nan 8.210 nan 0.000 0.552 81 I N 4.169 124.760 120.570 0.035 0.000 2.628 81 I HA 0.101 4.271 4.170 -0.000 0.000 0.255 81 I C 0.903 177.025 176.117 0.008 0.000 1.119 81 I CA 0.702 62.015 61.300 0.022 0.000 1.448 81 I CB 0.234 38.245 38.000 0.018 0.000 1.133 81 I HN 0.640 nan 8.210 nan 0.000 0.438 82 E N -0.327 119.873 120.200 -0.000 0.000 2.363 82 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 82 E C -1.957 174.637 176.600 -0.009 0.000 0.953 82 E CA -0.607 55.791 56.400 -0.004 0.000 0.778 82 E CB 2.625 32.324 29.700 -0.001 0.000 1.220 82 E HN 0.085 nan 8.360 nan 0.000 0.431 83 C N 5.905 125.205 119.300 0.001 0.000 2.516 83 C HA 0.769 5.229 4.460 -0.000 0.000 0.338 83 C C -1.189 173.815 174.990 0.023 0.000 1.132 83 C CA -0.241 58.802 59.018 0.041 0.000 1.310 83 C CB 0.137 27.910 27.740 0.056 0.000 1.898 83 C HN 0.839 nan 8.230 nan 0.000 0.452 84 M N 6.576 126.105 119.600 -0.117 0.000 2.465 84 M HA 0.432 4.912 4.480 -0.000 0.000 0.284 84 M C -2.594 173.169 176.300 -0.895 0.000 1.212 84 M CA -1.271 53.814 55.300 -0.359 0.000 0.910 84 M CB 3.121 35.602 32.600 -0.199 0.000 1.725 84 M HN 0.364 nan 8.290 nan 0.000 0.477 85 P HA 0.307 nan 4.420 nan 0.000 0.269 85 P C -1.380 175.710 177.300 -0.351 0.000 1.209 85 P CA -0.057 62.537 63.100 -0.844 0.000 0.776 85 P CB 0.122 31.558 31.700 -0.440 0.000 0.876 86 I N -1.282 119.170 120.570 -0.196 0.000 2.934 86 I HA 0.545 4.715 4.170 -0.000 0.000 0.306 86 I C 0.929 177.019 176.117 -0.046 0.000 1.110 86 I CA -1.261 59.985 61.300 -0.091 0.000 1.019 86 I CB 2.404 40.377 38.000 -0.044 0.000 1.227 86 I HN -0.029 nan 8.210 nan 0.000 0.434 87 R N 2.173 122.652 120.500 -0.035 0.000 2.119 87 R HA 0.123 4.463 4.340 -0.000 0.000 0.222 87 R C 0.246 176.539 176.300 -0.013 0.000 1.088 87 R CA 0.941 57.028 56.100 -0.022 0.000 0.984 87 R CB -0.586 29.699 30.300 -0.024 0.000 0.884 87 R HN 0.825 nan 8.270 nan 0.000 0.447 88 R N -0.630 119.862 120.500 -0.014 0.000 2.690 88 R HA 0.422 4.762 4.340 -0.000 0.000 0.269 88 R C -1.049 175.244 176.300 -0.010 0.000 1.037 88 R CA -0.840 55.252 56.100 -0.013 0.000 0.877 88 R CB 1.529 31.813 30.300 -0.027 0.000 1.255 88 R HN -0.210 nan 8.270 nan 0.000 0.467 89 R N 0.748 121.245 120.500 -0.004 0.000 2.637 89 R HA 0.211 4.551 4.340 -0.000 0.000 0.269 89 R C 0.041 176.300 176.300 -0.069 0.000 1.089 89 R CA -0.042 56.064 56.100 0.009 0.000 1.177 89 R CB 0.531 30.851 30.300 0.033 0.000 1.091 89 R HN 0.747 nan 8.270 nan 0.000 0.540 90 N N -0.526 118.104 118.700 -0.117 0.000 2.239 90 N HA 0.105 4.845 4.740 -0.000 0.000 0.208 90 N C -0.325 174.802 175.510 -0.638 0.000 1.200 90 N CA 0.053 52.855 53.050 -0.413 0.000 0.895 90 N CB 0.618 38.751 38.487 -0.591 0.000 1.085 90 N HN 0.356 nan 8.380 nan 0.000 0.500 91 F N 1.577 121.486 119.950 -0.069 0.000 2.772 91 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 91 F C 1.602 177.348 175.800 -0.090 0.000 1.136 91 F CA -0.389 57.558 58.000 -0.088 0.000 1.322 91 F CB 0.369 39.399 39.000 0.051 0.000 0.967 91 F HN 0.025 nan 8.300 nan 0.000 0.513 92 E N 0.669 120.860 120.200 -0.016 0.000 2.333 92 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 92 E C 1.879 178.455 176.600 -0.041 0.000 1.007 92 E CA 1.608 58.004 56.400 -0.006 0.000 0.845 92 E CB -0.793 28.887 29.700 -0.034 0.000 0.766 92 E HN 0.446 nan 8.360 nan 0.000 0.507 93 V N -3.049 116.753 119.914 -0.186 0.000 2.809 93 V HA 0.032 4.152 4.120 -0.000 0.000 0.256 93 V C 0.521 176.593 176.094 -0.036 0.000 1.080 93 V CA 0.359 62.515 62.300 -0.240 0.000 1.102 93 V CB -0.789 30.717 31.823 -0.528 0.000 0.705 93 V HN 0.124 nan 8.190 nan 0.000 0.475 94 W N 1.292 122.644 121.300 0.086 0.000 2.538 94 W HA 0.606 5.266 4.660 -0.000 0.000 0.322 94 W C 1.435 177.992 176.519 0.063 0.000 1.028 94 W CA -0.765 56.624 57.345 0.074 0.000 1.228 94 W CB 1.338 30.851 29.460 0.088 0.000 1.356 94 W HN 0.214 nan 8.180 nan 0.000 0.452 95 S N 1.891 117.746 115.700 0.259 0.000 2.370 95 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 95 S C 0.649 175.328 174.600 0.132 0.000 1.033 95 S CA 1.168 59.461 58.200 0.155 0.000 1.011 95 S CB 0.171 63.431 63.200 0.100 0.000 0.852 95 S HN 0.431 nan 8.310 nan 0.000 0.457 96 M N -0.447 119.222 119.600 0.115 0.000 2.449 96 M HA 0.544 5.024 4.480 -0.000 0.000 0.291 96 M C -1.375 174.870 176.300 -0.092 0.000 1.148 96 M CA -0.211 55.111 55.300 0.036 0.000 0.925 96 M CB 0.998 33.591 32.600 -0.012 0.000 1.767 96 M HN 0.400 nan 8.290 nan 0.000 0.503 97 Q N 1.620 121.288 119.800 -0.220 0.000 2.423 97 Q HA 1.014 5.354 4.340 -0.000 0.000 0.278 97 Q C -1.516 174.294 176.000 -0.316 0.000 1.097 97 Q CA -0.530 54.997 55.803 -0.460 0.000 0.809 97 Q CB 2.216 30.284 28.738 -1.117 0.000 1.391 97 Q HN 1.779 nan 8.270 nan 0.000 0.428 98 A N 1.088 123.736 122.820 -0.286 0.000 2.374 98 A HA 0.869 5.189 4.320 -0.000 0.000 0.305 98 A C -0.990 176.465 177.584 -0.214 0.000 1.053 98 A CA -0.482 51.445 52.037 -0.184 0.000 0.726 98 A CB 0.809 19.749 19.000 -0.098 0.000 1.229 98 A HN 0.829 nan 8.150 nan 0.000 0.431 99 I N 2.047 122.501 120.570 -0.193 0.000 2.498 99 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 99 I C 0.392 176.476 176.117 -0.056 0.000 1.032 99 I CA -0.580 60.571 61.300 -0.248 0.000 1.073 99 I CB 2.624 40.322 38.000 -0.503 0.000 1.251 99 I HN 0.735 nan 8.210 nan 0.000 0.426 100 T N 3.173 117.726 114.554 -0.002 0.000 2.817 100 T HA 0.598 4.948 4.350 -0.000 0.000 0.293 100 T C -0.432 174.291 174.700 0.038 0.000 0.964 100 T CA -0.581 61.554 62.100 0.059 0.000 1.085 100 T CB 1.278 70.202 68.868 0.093 0.000 0.921 100 T HN 0.247 nan 8.240 nan 0.000 0.502 101 V N 6.165 126.086 119.914 0.011 0.000 2.380 101 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 101 V C 0.003 176.077 176.094 -0.032 0.000 1.015 101 V CA -0.809 61.516 62.300 0.042 0.000 0.834 101 V CB 0.386 32.282 31.823 0.122 0.000 1.009 101 V HN 1.128 nan 8.190 nan 0.000 0.428 102 N N 1.822 120.516 118.700 -0.009 0.000 3.418 102 N HA 0.278 5.018 4.740 -0.000 0.000 0.316 102 N C 0.079 175.584 175.510 -0.009 0.000 1.601 102 N CA -0.675 52.348 53.050 -0.045 0.000 0.805 102 N CB 1.676 40.119 38.487 -0.074 0.000 1.873 102 N HN 0.213 nan 8.380 nan 0.000 0.615 103 D N -0.542 119.846 120.400 -0.020 0.000 2.348 103 D HA 0.088 4.728 4.640 -0.000 0.000 0.216 103 D C 1.704 178.010 176.300 0.010 0.000 0.970 103 D CA 0.751 54.749 54.000 -0.003 0.000 0.889 103 D CB -0.080 40.711 40.800 -0.015 0.000 0.912 103 D HN 0.503 nan 8.370 nan 0.000 0.524 104 L N -0.775 120.455 121.223 0.011 0.000 2.446 104 L HA 0.265 4.604 4.340 -0.000 0.000 0.219 104 L C 1.608 178.500 176.870 0.036 0.000 1.116 104 L CA 0.429 55.282 54.840 0.021 0.000 0.844 104 L CB -1.027 nan 42.059 nan 0.000 0.970 104 L HN -0.099 nan 8.230 nan 0.000 0.457 105 S N -0.445 115.283 115.700 0.047 0.000 2.572 105 S HA 0.262 4.732 4.470 -0.000 0.000 0.267 105 S C 0.751 175.390 174.600 0.064 0.000 1.361 105 S CA 0.322 58.566 58.200 0.072 0.000 1.009 105 S CB 0.478 63.736 63.200 0.097 0.000 0.888 105 S HN 0.673 nan 8.310 nan 0.000 0.553 106 T N 1.131 115.727 114.554 0.071 0.000 2.813 106 T HA 0.343 4.693 4.350 -0.000 0.000 0.297 106 T C 1.778 176.511 174.700 0.054 0.000 1.036 106 T CA 0.319 62.449 62.100 0.050 0.000 1.044 106 T CB 0.460 69.349 68.868 0.035 0.000 0.993 106 T HN 0.738 nan 8.240 nan 0.000 0.535 107 E N 1.552 121.776 120.200 0.039 0.000 2.097 107 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 107 E C 2.029 178.657 176.600 0.047 0.000 1.000 107 E CA 2.298 58.721 56.400 0.038 0.000 0.804 107 E CB -1.065 28.650 29.700 0.025 0.000 0.740 107 E HN 0.853 nan 8.360 nan 0.000 0.454 108 Q N -0.241 119.583 119.800 0.041 0.000 2.061 108 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 108 Q C 2.423 178.471 176.000 0.079 0.000 0.984 108 Q CA 2.199 58.029 55.803 0.045 0.000 0.846 108 Q CB -0.298 28.456 28.738 0.026 0.000 0.902 108 Q HN 0.469 nan 8.270 nan 0.000 0.421 109 V N 1.065 121.040 119.914 0.101 0.000 2.343 109 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 109 V C 2.230 178.433 176.094 0.182 0.000 1.051 109 V CA 2.136 64.531 62.300 0.159 0.000 1.036 109 V CB -0.494 31.440 31.823 0.186 0.000 0.654 109 V HN 0.343 nan 8.190 nan 0.000 0.451 110 K N -0.193 120.287 120.400 0.132 0.000 2.057 110 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 110 K C 2.197 178.866 176.600 0.115 0.000 1.049 110 K CA 1.901 58.259 56.287 0.119 0.000 0.931 110 K CB -0.448 32.101 32.500 0.081 0.000 0.714 110 K HN 0.475 nan 8.250 nan 0.000 0.440 111 T N 2.100 116.709 114.554 0.091 0.000 2.788 111 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 111 T C 1.676 176.429 174.700 0.089 0.000 1.044 111 T CA 0.711 62.851 62.100 0.066 0.000 1.139 111 T CB -0.075 68.817 68.868 0.040 0.000 0.867 111 T HN 0.146 nan 8.240 nan 0.000 0.454 112 L N 1.146 122.460 121.223 0.151 0.000 2.046 112 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 112 L C 2.519 179.634 176.870 0.408 0.000 1.077 112 L CA 1.463 56.451 54.840 0.246 0.000 0.747 112 L CB -0.529 41.681 42.059 0.251 0.000 0.896 112 L HN 0.175 nan 8.230 nan 0.000 0.432 113 V N 0.034 120.186 119.914 0.396 0.000 2.287 113 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 113 V C 2.475 178.660 176.094 0.152 0.000 1.053 113 V CA 1.804 64.264 62.300 0.267 0.000 1.027 113 V CB -0.558 31.348 31.823 0.138 0.000 0.646 113 V HN 0.382 nan 8.190 nan 0.000 0.447 114 L N 0.252 121.535 121.223 0.100 0.000 2.083 114 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 114 L C 2.426 179.282 176.870 -0.024 0.000 1.083 114 L CA 2.170 57.026 54.840 0.027 0.000 0.752 114 L CB -0.751 41.313 42.059 0.009 0.000 0.899 114 L HN 0.297 nan 8.230 nan 0.000 0.433 115 K N -1.588 118.777 120.400 -0.057 0.000 2.103 115 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 115 K C 1.245 177.627 176.600 -0.363 0.000 1.048 115 K CA 1.963 58.089 56.287 -0.269 0.000 0.930 115 K CB -0.215 32.017 32.500 -0.445 0.000 0.716 115 K HN 0.480 nan 8.250 nan 0.000 0.444 116 Y N -0.449 119.895 120.300 0.074 0.000 2.531 116 Y HA 0.198 4.748 4.550 -0.000 0.000 0.249 116 Y C 0.159 176.066 175.900 0.013 0.000 1.168 116 Y CA -0.365 57.772 58.100 0.061 0.000 1.226 116 Y CB 1.024 39.559 38.460 0.125 0.000 1.177 116 Y HN 0.057 nan 8.280 nan 0.000 0.527 117 S N -2.360 113.396 115.700 0.093 0.000 2.672 117 S HA 0.481 4.951 4.470 -0.000 0.000 0.271 117 S C 0.786 175.376 174.600 -0.016 0.000 1.171 117 S CA -0.338 57.889 58.200 0.045 0.000 0.817 117 S CB 0.857 64.079 63.200 0.036 0.000 1.150 117 S HN 0.075 nan 8.310 nan 0.000 0.478 118 G N -0.689 108.097 108.800 -0.024 0.000 2.572 118 G HA2 0.370 4.330 3.960 -0.000 0.000 0.216 118 G HA3 0.370 4.330 3.960 -0.000 0.000 0.216 118 G C -0.159 174.427 174.900 -0.523 0.000 1.133 118 G CA 0.430 45.398 45.100 -0.219 0.000 0.791 118 G HN 0.453 nan 8.290 nan 0.000 0.538 119 F N -2.775 117.164 119.950 -0.017 0.000 2.824 119 F HA 0.451 4.978 4.527 -0.000 0.000 0.330 119 F C 1.163 176.953 175.800 -0.015 0.000 1.175 119 F CA -0.780 57.209 58.000 -0.018 0.000 0.974 119 F CB 1.451 40.435 39.000 -0.026 0.000 1.430 119 F HN -0.285 nan 8.300 nan 0.000 0.507 120 T N -0.678 114.015 114.554 0.232 0.000 3.086 120 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 120 T C 0.206 174.957 174.700 0.085 0.000 1.074 120 T CA 0.514 62.688 62.100 0.123 0.000 0.988 120 T CB -0.390 68.540 68.868 0.104 0.000 0.988 120 T HN 0.572 nan 8.240 nan 0.000 0.530 121 T N 1.283 115.883 114.554 0.076 0.000 2.767 121 T HA 0.569 4.918 4.350 -0.000 0.000 0.288 121 T C -0.227 174.447 174.700 -0.044 0.000 0.963 121 T CA -0.857 61.238 62.100 -0.008 0.000 1.019 121 T CB 1.128 69.961 68.868 -0.058 0.000 0.923 121 T HN 0.050 nan 8.240 nan 0.000 0.468 122 L N 3.979 125.139 121.223 -0.105 0.000 2.433 122 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 122 L C 0.022 176.786 176.870 -0.176 0.000 1.128 122 L CA 0.274 54.992 54.840 -0.203 0.000 0.875 122 L CB -0.240 41.648 42.059 -0.285 0.000 1.171 122 L HN 0.699 nan 8.230 nan 0.000 0.463 123 R N 5.937 126.348 120.500 -0.148 0.000 2.472 123 R HA 0.320 4.660 4.340 -0.000 0.000 0.294 123 R C -1.910 174.331 176.300 -0.099 0.000 1.243 123 R CA -1.384 54.652 56.100 -0.107 0.000 1.023 123 R CB 1.011 31.274 30.300 -0.062 0.000 1.157 123 R HN 0.431 nan 8.270 nan 0.000 0.530 124 P HA -0.145 nan 4.420 nan 0.000 0.219 124 P C 0.643 177.919 177.300 -0.041 0.000 1.146 124 P CA 1.205 64.256 63.100 -0.083 0.000 0.808 124 P CB 0.386 32.046 31.700 -0.066 0.000 0.779 125 S N -0.428 115.255 115.700 -0.027 0.000 2.442 125 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 125 S C 1.868 176.468 174.600 0.001 0.000 1.007 125 S CA 1.253 59.449 58.200 -0.007 0.000 0.965 125 S CB -0.728 62.469 63.200 -0.005 0.000 0.773 125 S HN 0.213 nan 8.310 nan 0.000 0.504 126 A N 0.171 122.989 122.820 -0.003 0.000 2.275 126 A HA 0.454 4.773 4.320 -0.000 0.000 0.212 126 A C 0.601 178.195 177.584 0.016 0.000 1.201 126 A CA 0.097 52.144 52.037 0.017 0.000 0.843 126 A CB -0.155 18.867 19.000 0.037 0.000 0.873 126 A HN 0.450 nan 8.150 nan 0.000 0.492 127 M N 0.633 120.234 119.600 0.002 0.000 2.530 127 M HA 0.381 4.861 4.480 -0.000 0.000 0.307 127 M C -1.061 175.246 176.300 0.011 0.000 1.161 127 M CA -1.040 54.266 55.300 0.010 0.000 0.903 127 M CB 2.010 34.603 32.600 -0.012 0.000 1.711 127 M HN 0.289 nan 8.290 nan 0.000 0.451 128 D N 1.015 121.428 120.400 0.022 0.000 2.423 128 D HA 0.338 4.978 4.640 -0.000 0.000 0.255 128 D C -2.237 174.071 176.300 0.012 0.000 1.174 128 D CA -1.828 52.183 54.000 0.019 0.000 1.008 128 D CB -0.005 40.809 40.800 0.024 0.000 1.101 128 D HN 0.174 nan 8.370 nan 0.000 0.516 129 P HA -0.172 nan 4.420 nan 0.000 0.216 129 P C 1.187 178.490 177.300 0.006 0.000 1.150 129 P CA 1.388 64.492 63.100 0.007 0.000 0.837 129 P CB 0.119 31.823 31.700 0.007 0.000 0.786 130 E N -0.148 120.058 120.200 0.010 0.000 2.077 130 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 130 E C 1.982 178.571 176.600 -0.018 0.000 0.989 130 E CA 1.181 57.586 56.400 0.008 0.000 0.800 130 E CB -0.189 29.527 29.700 0.027 0.000 0.746 130 E HN 0.292 nan 8.360 nan 0.000 0.452 131 Q N -0.268 119.532 119.800 -0.000 0.000 2.079 131 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 131 Q C 2.480 178.409 176.000 -0.118 0.000 0.974 131 Q CA 1.593 57.374 55.803 -0.037 0.000 0.840 131 Q CB -0.132 28.661 28.738 0.092 0.000 0.898 131 Q HN 0.390 nan 8.270 nan 0.000 0.430 132 C N 0.288 119.566 119.300 -0.037 0.000 2.413 132 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 132 C C 2.582 177.592 174.990 0.034 0.000 1.228 132 C CA 0.633 59.651 59.018 -0.001 0.000 1.731 132 C CB -0.999 26.739 27.740 -0.003 0.000 2.042 132 C HN 0.522 nan 8.230 nan 0.000 0.468 133 L N 1.833 123.062 121.223 0.010 0.000 2.017 133 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 133 L C 2.125 178.997 176.870 0.003 0.000 1.073 133 L CA 1.981 56.852 54.840 0.052 0.000 0.745 133 L CB -0.978 41.109 42.059 0.046 0.000 0.894 133 L HN 0.307 nan 8.230 nan 0.000 0.432 134 N N -0.786 117.824 118.700 -0.149 0.000 2.166 134 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 134 N C 1.852 177.108 175.510 -0.423 0.000 1.019 134 N CA 1.697 54.570 53.050 -0.296 0.000 0.856 134 N CB -0.539 37.702 38.487 -0.410 0.000 0.993 134 N HN 0.498 nan 8.380 nan 0.000 0.426 135 F N 1.746 121.292 119.950 -0.674 0.000 2.069 135 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 135 F C 2.098 177.878 175.800 -0.034 0.000 1.113 135 F CA 1.183 58.987 58.000 -0.327 0.000 1.214 135 F CB -0.354 38.537 39.000 -0.183 0.000 0.978 135 F HN -0.079 nan 8.300 nan 0.000 0.474 136 L N -0.014 121.226 121.223 0.028 0.000 2.046 136 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 136 L C 2.499 179.480 176.870 0.185 0.000 1.077 136 L CA 1.172 56.058 54.840 0.076 0.000 0.747 136 L CB -0.778 41.397 42.059 0.193 0.000 0.896 136 L HN 0.257 nan 8.230 nan 0.000 0.432 137 L N -0.368 120.947 121.223 0.155 0.000 2.042 137 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 137 L C 1.737 178.600 176.870 -0.012 0.000 1.076 137 L CA 0.802 55.657 54.840 0.025 0.000 0.749 137 L CB -0.265 41.757 42.059 -0.061 0.000 0.893 137 L HN -0.102 nan 8.230 nan 0.000 0.432 138 D N -0.721 119.653 120.400 -0.043 0.000 2.183 138 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 138 D C 1.746 178.026 176.300 -0.033 0.000 0.969 138 D CA 0.753 54.745 54.000 -0.013 0.000 0.842 138 D CB 0.340 41.183 40.800 0.071 0.000 0.957 138 D HN 0.226 nan 8.370 nan 0.000 0.484 139 I N 0.436 120.905 120.570 -0.168 0.000 2.353 139 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 139 I C 1.862 178.093 176.117 0.189 0.000 1.119 139 I CA 0.153 61.399 61.300 -0.090 0.000 1.417 139 I CB 0.409 38.156 38.000 -0.422 0.000 1.078 139 I HN -0.280 nan 8.210 nan 0.000 0.421 140 A N 1.770 124.724 122.820 0.224 0.000 1.940 140 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 140 A C 2.740 180.526 177.584 0.336 0.000 1.176 140 A CA 1.051 53.366 52.037 0.463 0.000 0.631 140 A CB -0.709 18.571 19.000 0.466 0.000 0.814 140 A HN 0.274 nan 8.150 nan 0.000 0.446 141 K N 0.922 121.412 120.400 0.150 0.000 2.026 141 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 141 K C 0.640 177.312 176.600 0.119 0.000 1.048 141 K CA 1.217 57.554 56.287 0.084 0.000 0.929 141 K CB -0.614 31.902 32.500 0.027 0.000 0.713 141 K HN 0.468 nan 8.250 nan 0.000 0.439 142 I N -0.798 119.858 120.570 0.143 0.000 2.335 142 I HA -0.338 nan 4.170 nan 0.000 0.251 142 I C 1.198 177.308 176.117 -0.012 0.000 1.129 142 I CA 1.208 62.543 61.300 0.059 0.000 1.402 142 I CB -0.095 37.934 38.000 0.049 0.000 1.069 142 I HN -0.218 7.996 8.210 0.209 0.121 0.424 143 Y N 0.000 120.391 120.300 0.152 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.215 58.100 0.191 0.000 1.940 143 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758