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 3e6q_1_K DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXPHL VIEATANLRL ETSPGELLEQ ANAALFASGQ FGEADIKSRF DATA SEQUENCE VTLEAYRQGT AAVERAYLHA CLSILDGRDA ATRQALGESL CEVLAGAVAG DATA SEQUENCE GGEEGVQVSV EVREXERASY AKRVVAR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.523 175.510 0.021 0.000 1.280 -5 N CA 0.000 53.064 53.050 0.023 0.000 0.885 -5 N CB 0.000 38.537 38.487 0.083 0.000 1.341 -4 L N 2.433 123.551 121.223 -0.174 0.000 2.465 -4 L HA 0.023 4.362 4.340 -0.002 0.000 0.224 -4 L C 1.038 177.830 176.870 -0.129 0.000 1.145 -4 L CA 0.892 55.620 54.840 -0.186 0.000 0.834 -4 L CB -0.219 41.666 42.059 -0.290 0.000 0.944 -4 L HN 0.558 nan 8.230 nan 0.000 0.451 -3 Y N -1.816 118.559 120.300 0.126 0.000 2.517 -3 Y HA -0.017 4.532 4.550 -0.002 0.000 0.281 -3 Y C 1.064 177.080 175.900 0.193 0.000 1.125 -3 Y CA -0.722 57.459 58.100 0.135 0.000 1.283 -3 Y CB 0.096 38.631 38.460 0.126 0.000 1.042 -3 Y HN -0.023 nan 8.280 nan 0.000 0.547 -2 F N 2.877 122.930 119.950 0.172 0.000 2.533 -2 F HA 0.072 4.599 4.527 0.000 0.000 0.378 -2 F C 0.810 176.685 175.800 0.124 0.000 1.070 -2 F CA -0.355 57.724 58.000 0.132 0.000 1.172 -2 F CB 0.536 39.590 39.000 0.091 0.000 1.085 -2 F HN 0.110 nan 8.300 nan 0.000 0.552 -1 Q N 4.472 124.166 119.800 -0.177 0.000 2.353 -1 Q HA 0.285 4.624 4.340 -0.002 0.000 0.240 -1 Q C 1.175 176.961 176.000 -0.358 0.000 0.868 -1 Q CA 0.184 55.842 55.803 -0.242 0.000 0.944 -1 Q CB 0.552 29.275 28.738 -0.024 0.000 1.104 -1 Q HN 1.008 nan 8.270 nan 0.000 0.531 3 H N 0.685 119.676 119.070 -0.131 0.000 2.459 3 H HA 0.568 5.123 4.556 -0.002 0.000 0.332 3 H C -0.760 174.522 175.328 -0.077 0.000 1.094 3 H CA -0.530 55.476 56.048 -0.070 0.000 1.224 3 H CB 2.685 32.437 29.762 -0.017 0.000 1.449 3 H HN 0.273 nan 8.280 nan 0.000 0.484 4 L N 4.079 125.327 121.223 0.043 0.000 2.381 4 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 4 L C -1.380 175.504 176.870 0.023 0.000 0.988 4 L CA -0.629 54.213 54.840 0.004 0.000 0.824 4 L CB 1.590 43.633 42.059 -0.026 0.000 1.263 4 L HN 0.292 nan 8.230 nan 0.000 0.410 5 V N 6.613 126.527 119.914 -0.000 0.000 2.444 5 V HA 0.513 4.632 4.120 -0.002 0.000 0.294 5 V C -0.059 176.001 176.094 -0.056 0.000 1.022 5 V CA -0.402 61.892 62.300 -0.009 0.000 0.850 5 V CB 1.612 33.434 31.823 -0.002 0.000 0.992 5 V HN 0.622 nan 8.190 nan 0.000 0.426 6 I N 4.271 124.801 120.570 -0.066 0.000 2.354 6 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 6 I C -0.019 175.905 176.117 -0.321 0.000 0.989 6 I CA -0.350 60.871 61.300 -0.133 0.000 1.188 6 I CB 1.686 39.681 38.000 -0.008 0.000 1.342 6 I HN 0.608 nan 8.210 nan 0.000 0.457 7 E N 5.192 125.240 120.200 -0.254 0.000 2.187 7 E HA 0.732 5.081 4.350 -0.002 0.000 0.268 7 E C -0.994 175.405 176.600 -0.336 0.000 0.896 7 E CA -0.777 55.444 56.400 -0.300 0.000 0.766 7 E CB 2.375 32.041 29.700 -0.057 0.000 1.142 7 E HN 0.668 nan 8.360 nan 0.000 0.408 8 A N 2.128 124.643 122.820 -0.508 0.000 2.374 8 A HA 0.483 4.803 4.320 -0.002 0.000 0.305 8 A C -0.004 177.323 177.584 -0.429 0.000 1.053 8 A CA -0.890 50.919 52.037 -0.381 0.000 0.726 8 A CB 0.991 19.863 19.000 -0.214 0.000 1.229 8 A HN 0.622 nan 8.150 nan 0.000 0.431 9 T N 0.097 114.259 114.554 -0.653 0.000 2.932 9 T HA 0.383 4.732 4.350 -0.002 0.000 0.312 9 T C 1.356 175.757 174.700 -0.499 0.000 1.071 9 T CA 0.165 61.708 62.100 -0.927 0.000 1.128 9 T CB 1.041 68.925 68.868 -1.640 0.000 0.984 9 T HN 1.471 nan 8.240 nan 0.000 0.549 10 A N 2.653 125.272 122.820 -0.335 0.000 2.070 10 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 10 A C 2.137 179.701 177.584 -0.035 0.000 1.159 10 A CA 1.307 53.307 52.037 -0.061 0.000 0.656 10 A CB -0.816 18.234 19.000 0.083 0.000 0.800 10 A HN 0.972 nan 8.150 nan 0.000 0.453 11 N N -0.343 118.312 118.700 -0.075 0.000 2.398 11 N HA 0.070 4.809 4.740 -0.002 0.000 0.188 11 N C 0.102 175.582 175.510 -0.050 0.000 1.122 11 N CA -0.158 52.884 53.050 -0.014 0.000 0.866 11 N CB -0.534 37.995 38.487 0.069 0.000 0.970 11 N HN 0.342 nan 8.380 nan 0.000 0.462 12 L N 1.619 122.783 121.223 -0.098 0.000 2.360 12 L HA 0.247 4.586 4.340 -0.002 0.000 0.276 12 L C -0.068 176.798 176.870 -0.007 0.000 1.121 12 L CA -0.177 54.627 54.840 -0.060 0.000 0.845 12 L CB 0.452 42.462 42.059 -0.082 0.000 1.143 12 L HN 0.025 nan 8.230 nan 0.000 0.452 13 R N 5.875 126.376 120.500 0.002 0.000 2.346 13 R HA 0.555 4.894 4.340 -0.002 0.000 0.311 13 R C -1.038 175.268 176.300 0.011 0.000 0.983 13 R CA -0.698 55.406 56.100 0.007 0.000 0.880 13 R CB 1.034 31.337 30.300 0.006 0.000 1.100 13 R HN 0.615 nan 8.270 nan 0.000 0.453 14 L N 2.006 123.232 121.223 0.005 0.000 2.344 14 L HA 0.246 4.585 4.340 -0.002 0.000 0.272 14 L C 1.415 178.279 176.870 -0.010 0.000 1.035 14 L CA -0.721 54.120 54.840 0.001 0.000 0.807 14 L CB 1.457 43.507 42.059 -0.016 0.000 1.237 14 L HN 0.554 nan 8.230 nan 0.000 0.442 15 E N 0.452 120.648 120.200 -0.007 0.000 2.153 15 E HA -0.109 4.241 4.350 -0.002 0.000 0.194 15 E C 1.111 177.699 176.600 -0.020 0.000 0.988 15 E CA 1.618 58.013 56.400 -0.009 0.000 0.811 15 E CB 0.058 29.756 29.700 -0.004 0.000 0.746 15 E HN 0.906 nan 8.360 nan 0.000 0.466 16 T N -2.035 112.499 114.554 -0.032 0.000 1.701 16 T HA 0.301 4.650 4.350 -0.002 0.000 0.180 16 T C 0.711 175.369 174.700 -0.070 0.000 0.686 16 T CA 0.014 62.087 62.100 -0.045 0.000 1.314 16 T CB 0.628 69.470 68.868 -0.043 0.000 3.356 16 T HN 0.090 nan 8.240 nan 0.000 0.410 17 S N 0.532 116.170 115.700 -0.103 0.000 2.627 17 S HA 0.603 5.072 4.470 -0.002 0.000 0.283 17 S C -2.571 171.875 174.600 -0.258 0.000 1.127 17 S CA -1.369 56.738 58.200 -0.154 0.000 0.863 17 S CB 1.594 64.717 63.200 -0.129 0.000 1.121 17 S HN 0.254 nan 8.310 nan 0.000 0.479 18 P HA 0.005 nan 4.420 nan 0.000 0.215 18 P C 1.737 178.768 177.300 -0.448 0.000 1.153 18 P CA 1.929 64.523 63.100 -0.845 0.000 0.853 18 P CB -0.397 30.506 31.700 -1.327 0.000 0.788 19 G N 0.321 108.956 108.800 -0.275 0.000 2.446 19 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 19 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 19 G C 1.618 176.457 174.900 -0.102 0.000 1.168 19 G CA 1.246 46.260 45.100 -0.143 0.000 0.771 19 G HN 0.332 nan 8.290 nan 0.000 0.551 20 E N 0.106 120.245 120.200 -0.102 0.000 2.150 20 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 20 E C 2.243 178.811 176.600 -0.053 0.000 0.985 20 E CA 0.731 57.093 56.400 -0.064 0.000 0.814 20 E CB -0.437 29.231 29.700 -0.054 0.000 0.752 20 E HN 0.278 nan 8.360 nan 0.000 0.466 21 L N 0.449 121.625 121.223 -0.078 0.000 2.012 21 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 21 L C 2.152 179.022 176.870 0.001 0.000 1.073 21 L CA 1.774 56.594 54.840 -0.033 0.000 0.748 21 L CB -0.666 41.373 42.059 -0.033 0.000 0.891 21 L HN 0.323 nan 8.230 nan 0.000 0.431 22 L N -0.635 120.583 121.223 -0.009 0.000 2.042 22 L HA -0.252 4.088 4.340 -0.002 0.000 0.210 22 L C 2.549 179.423 176.870 0.007 0.000 1.076 22 L CA 1.723 56.576 54.840 0.021 0.000 0.749 22 L CB -0.654 41.416 42.059 0.019 0.000 0.893 22 L HN 0.379 nan 8.230 nan 0.000 0.432 23 E N -0.371 119.824 120.200 -0.008 0.000 2.077 23 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 23 E C 2.259 178.866 176.600 0.011 0.000 0.989 23 E CA 1.178 57.575 56.400 -0.005 0.000 0.800 23 E CB -0.089 29.603 29.700 -0.013 0.000 0.746 23 E HN 0.563 nan 8.360 nan 0.000 0.452 24 Q N 0.185 119.993 119.800 0.012 0.000 2.079 24 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 24 Q C 2.280 178.302 176.000 0.037 0.000 0.974 24 Q CA 1.209 57.026 55.803 0.024 0.000 0.840 24 Q CB -0.154 28.595 28.738 0.018 0.000 0.898 24 Q HN 0.237 nan 8.270 nan 0.000 0.430 25 A N 1.554 124.395 122.820 0.035 0.000 1.902 25 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 25 A C 1.748 179.361 177.584 0.048 0.000 1.181 25 A CA 1.764 53.825 52.037 0.040 0.000 0.623 25 A CB -0.534 18.489 19.000 0.038 0.000 0.818 25 A HN 0.283 nan 8.150 nan 0.000 0.443 26 N N 0.384 119.106 118.700 0.037 0.000 2.166 26 N HA -0.051 4.688 4.740 -0.002 0.000 0.186 26 N C 1.800 177.370 175.510 0.099 0.000 1.019 26 N CA 1.529 54.602 53.050 0.040 0.000 0.856 26 N CB -0.534 37.952 38.487 -0.002 0.000 0.993 26 N HN 0.470 nan 8.380 nan 0.000 0.426 27 A N 0.706 123.582 122.820 0.093 0.000 1.902 27 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 27 A C 2.305 179.979 177.584 0.149 0.000 1.181 27 A CA 1.894 54.013 52.037 0.136 0.000 0.623 27 A CB -0.960 18.093 19.000 0.088 0.000 0.818 27 A HN 0.304 nan 8.150 nan 0.000 0.443 28 A N -0.341 122.543 122.820 0.106 0.000 1.902 28 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 28 A C 2.187 179.851 177.584 0.134 0.000 1.181 28 A CA 1.496 53.589 52.037 0.094 0.000 0.623 28 A CB -0.591 18.449 19.000 0.068 0.000 0.818 28 A HN 0.467 nan 8.150 nan 0.000 0.443 29 L N -2.230 119.099 121.223 0.175 0.000 2.056 29 L HA -0.136 4.204 4.340 -0.002 0.000 0.207 29 L C 2.467 179.582 176.870 0.408 0.000 1.078 29 L CA 1.416 56.426 54.840 0.284 0.000 0.749 29 L CB -0.504 41.675 42.059 0.199 0.000 0.901 29 L HN 0.459 nan 8.230 nan 0.000 0.433 30 F N 0.911 120.956 119.950 0.159 0.000 2.234 30 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 30 F C 2.378 178.217 175.800 0.065 0.000 1.087 30 F CA 0.846 58.925 58.000 0.132 0.000 1.340 30 F CB -0.390 38.655 39.000 0.076 0.000 1.031 30 F HN -0.004 nan 8.300 nan 0.000 0.500 31 A N -0.454 122.389 122.820 0.038 0.000 2.070 31 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 31 A C 2.320 179.835 177.584 -0.115 0.000 1.159 31 A CA 1.607 53.589 52.037 -0.092 0.000 0.656 31 A CB -1.270 17.724 19.000 -0.012 0.000 0.800 31 A HN 0.478 nan 8.150 nan 0.000 0.453 32 S N -1.317 114.345 115.700 -0.064 0.000 2.474 32 S HA 0.224 4.693 4.470 -0.002 0.000 0.235 32 S C 1.618 176.099 174.600 -0.199 0.000 0.997 32 S CA 1.270 59.406 58.200 -0.108 0.000 0.949 32 S CB -0.767 62.382 63.200 -0.086 0.000 0.766 32 S HN 1.950 nan 8.310 nan 0.000 0.517 33 G N 0.694 109.343 108.800 -0.252 0.000 2.155 33 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.257 33 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.257 33 G C 0.719 175.438 174.900 -0.302 0.000 0.983 33 G CA 0.500 45.434 45.100 -0.277 0.000 0.676 33 G HN 0.523 nan 8.290 nan 0.000 0.528 34 Q N -1.386 118.111 119.800 -0.505 0.000 2.384 34 Q HA 0.360 4.699 4.340 -0.002 0.000 0.207 34 Q C 0.233 175.800 176.000 -0.722 0.000 0.904 34 Q CA 0.757 56.087 55.803 -0.789 0.000 0.933 34 Q CB 0.398 28.321 28.738 -1.358 0.000 1.077 34 Q HN 0.592 nan 8.270 nan 0.000 0.522 35 F N -0.772 119.218 119.950 0.067 0.000 2.588 35 F HA 0.590 5.115 4.527 -0.002 0.000 0.310 35 F C 0.769 176.692 175.800 0.205 0.000 1.082 35 F CA -1.814 56.256 58.000 0.115 0.000 0.929 35 F CB 0.960 40.031 39.000 0.118 0.000 1.254 35 F HN -0.208 nan 8.300 nan 0.000 0.455 36 G N 1.075 110.084 108.800 0.348 0.000 2.406 36 G HA2 0.148 4.107 3.960 -0.002 0.000 0.251 36 G HA3 0.148 4.107 3.960 -0.002 0.000 0.251 36 G C 0.776 175.780 174.900 0.173 0.000 1.271 36 G CA -0.203 45.053 45.100 0.259 0.000 0.859 36 G HN 0.774 nan 8.290 nan 0.000 0.540 37 E N 2.161 122.343 120.200 -0.031 0.000 2.065 37 E HA -0.245 4.104 4.350 -0.002 0.000 0.201 37 E C 2.507 178.969 176.600 -0.232 0.000 1.016 37 E CA 1.715 57.806 56.400 -0.513 0.000 0.818 37 E CB -0.170 29.114 29.700 -0.693 0.000 0.749 37 E HN 0.505 nan 8.360 nan 0.000 0.453 38 A N 0.549 123.309 122.820 -0.100 0.000 2.168 38 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 38 A C 1.563 179.145 177.584 -0.003 0.000 1.152 38 A CA 1.195 53.202 52.037 -0.050 0.000 0.716 38 A CB -0.102 18.891 19.000 -0.012 0.000 0.794 38 A HN 0.145 nan 8.150 nan 0.000 0.465 39 D N -0.352 120.063 120.400 0.025 0.000 2.347 39 D HA 0.103 4.742 4.640 -0.002 0.000 0.213 39 D C 0.257 176.490 176.300 -0.113 0.000 0.985 39 D CA 0.376 54.391 54.000 0.025 0.000 0.879 39 D CB 0.019 40.866 40.800 0.079 0.000 0.919 39 D HN 0.442 nan 8.370 nan 0.000 0.526 40 I N 1.532 122.025 120.570 -0.127 0.000 2.308 40 I HA 0.090 4.259 4.170 -0.002 0.000 0.293 40 I C 0.232 176.258 176.117 -0.152 0.000 1.078 40 I CA 0.028 61.213 61.300 -0.192 0.000 1.292 40 I CB 0.442 38.357 38.000 -0.142 0.000 1.423 40 I HN -0.466 nan 8.210 nan 0.000 0.493 41 K N 5.099 125.386 120.400 -0.189 0.000 2.425 41 K HA 0.549 4.868 4.320 -0.002 0.000 0.259 41 K C -0.903 175.678 176.600 -0.032 0.000 0.978 41 K CA -0.408 55.818 56.287 -0.102 0.000 0.883 41 K CB 1.825 34.249 32.500 -0.127 0.000 1.110 41 K HN 0.468 nan 8.250 nan 0.000 0.436 42 S N 2.622 118.322 115.700 0.001 0.000 2.568 42 S HA 0.590 5.059 4.470 -0.002 0.000 0.293 42 S C -0.989 173.646 174.600 0.059 0.000 1.089 42 S CA -1.120 57.097 58.200 0.029 0.000 0.945 42 S CB 1.549 64.758 63.200 0.015 0.000 1.077 42 S HN 0.624 nan 8.310 nan 0.000 0.485 43 R N 0.738 121.284 120.500 0.078 0.000 2.707 43 R HA 0.579 4.918 4.340 -0.002 0.000 0.272 43 R C -2.065 174.321 176.300 0.144 0.000 1.011 43 R CA -0.732 55.431 56.100 0.104 0.000 0.893 43 R CB 0.844 31.192 30.300 0.080 0.000 1.233 43 R HN 0.599 nan 8.270 nan 0.000 0.464 44 F N 1.429 121.380 119.950 0.002 0.000 2.507 44 F HA 0.601 5.127 4.527 -0.002 0.000 0.325 44 F C -1.250 174.549 175.800 -0.001 0.000 1.116 44 F CA -0.950 57.048 58.000 -0.003 0.000 0.930 44 F CB 1.895 40.890 39.000 -0.009 0.000 1.146 44 F HN 0.357 nan 8.300 nan 0.000 0.447 45 V N 5.682 125.374 119.914 -0.370 0.000 2.656 45 V HA 0.527 4.646 4.120 -0.002 0.000 0.307 45 V C -0.689 175.175 176.094 -0.384 0.000 1.051 45 V CA -0.204 61.976 62.300 -0.199 0.000 0.893 45 V CB 2.148 33.910 31.823 -0.101 0.000 0.999 45 V HN 0.870 nan 8.190 nan 0.000 0.426 46 T N 8.095 122.593 114.554 -0.094 0.000 2.780 46 T HA 0.468 4.817 4.350 -0.002 0.000 0.294 46 T C -0.114 174.545 174.700 -0.068 0.000 0.949 46 T CA -0.053 62.011 62.100 -0.061 0.000 1.074 46 T CB 0.397 69.327 68.868 0.104 0.000 0.910 46 T HN 0.531 nan 8.240 nan 0.000 0.501 47 L N 4.570 125.718 121.223 -0.125 0.000 2.283 47 L HA 0.282 4.621 4.340 -0.002 0.000 0.287 47 L C 1.735 178.652 176.870 0.077 0.000 1.073 47 L CA -0.294 54.518 54.840 -0.047 0.000 0.822 47 L CB 0.515 42.504 42.059 -0.117 0.000 1.186 47 L HN 0.817 nan 8.230 nan 0.000 0.436 48 E N 2.592 122.864 120.200 0.120 0.000 2.318 48 E HA 0.097 4.446 4.350 -0.002 0.000 0.193 48 E C 0.484 177.184 176.600 0.167 0.000 0.998 48 E CA 0.177 56.672 56.400 0.159 0.000 0.859 48 E CB 0.485 30.234 29.700 0.081 0.000 0.812 48 E HN 0.558 nan 8.360 nan 0.000 0.492 49 A N 1.230 124.135 122.820 0.141 0.000 2.360 49 A HA 0.534 4.853 4.320 -0.002 0.000 0.309 49 A C -1.383 176.262 177.584 0.101 0.000 1.311 49 A CA -0.807 51.249 52.037 0.033 0.000 0.805 49 A CB -0.040 18.966 19.000 0.010 0.000 1.144 49 A HN 0.384 nan 8.150 nan 0.000 0.486 50 Y N 0.217 120.524 120.300 0.012 0.000 2.562 50 Y HA 0.910 5.459 4.550 -0.002 0.000 0.345 50 Y C -0.695 175.248 175.900 0.072 0.000 1.045 50 Y CA -1.512 56.619 58.100 0.052 0.000 1.028 50 Y CB 1.394 39.849 38.460 -0.008 0.000 1.297 50 Y HN 0.428 nan 8.280 nan 0.000 0.463 51 R N 2.074 122.693 120.500 0.198 0.000 2.651 51 R HA 0.362 4.702 4.340 -0.002 0.000 0.278 51 R C -1.822 174.610 176.300 0.220 0.000 1.010 51 R CA -0.880 55.295 56.100 0.125 0.000 0.896 51 R CB 2.295 32.614 30.300 0.032 0.000 1.211 51 R HN 1.000 nan 8.270 nan 0.000 0.456 52 Q N 1.003 120.921 119.800 0.197 0.000 2.309 52 Q HA 0.488 4.827 4.340 -0.002 0.000 0.270 52 Q C 0.162 176.203 176.000 0.069 0.000 1.023 52 Q CA 0.096 55.986 55.803 0.145 0.000 0.758 52 Q CB 1.553 30.431 28.738 0.233 0.000 1.247 52 Q HN 0.832 nan 8.270 nan 0.000 0.455 53 G N 1.980 110.794 108.800 0.023 0.000 2.575 53 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.267 53 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.267 53 G C 0.440 175.349 174.900 0.015 0.000 1.264 53 G CA 0.484 45.591 45.100 0.011 0.000 0.935 53 G HN 0.962 nan 8.290 nan 0.000 0.568 54 T N -2.320 112.241 114.554 0.011 0.000 2.975 54 T HA 0.694 5.043 4.350 -0.002 0.000 0.261 54 T C 1.141 175.847 174.700 0.010 0.000 0.984 54 T CA 1.351 63.456 62.100 0.008 0.000 0.911 54 T CB 0.235 69.105 68.868 0.002 0.000 1.127 54 T HN 2.147 nan 8.240 nan 0.000 0.514 55 A N 1.102 123.931 122.820 0.015 0.000 2.386 55 A HA 0.793 5.112 4.320 -0.002 0.000 0.248 55 A C 1.830 179.424 177.584 0.017 0.000 1.082 55 A CA 0.066 52.113 52.037 0.015 0.000 0.789 55 A CB -0.061 18.950 19.000 0.018 0.000 1.025 55 A HN 0.657 nan 8.150 nan 0.000 0.490 56 A N 1.824 124.652 122.820 0.013 0.000 2.125 56 A HA 0.161 4.480 4.320 -0.002 0.000 0.219 56 A C 1.204 178.800 177.584 0.020 0.000 1.156 56 A CA 1.128 53.172 52.037 0.012 0.000 0.671 56 A CB -0.777 18.227 19.000 0.007 0.000 0.794 56 A HN 1.383 nan 8.150 nan 0.000 0.459 57 V N 0.987 120.916 119.914 0.026 0.000 2.694 57 V HA 0.066 4.185 4.120 -0.002 0.000 0.306 57 V C 0.186 176.310 176.094 0.049 0.000 1.054 57 V CA -0.204 62.116 62.300 0.034 0.000 1.161 57 V CB 0.426 32.269 31.823 0.034 0.000 0.916 57 V HN 0.604 nan 8.190 nan 0.000 0.490 58 E N 5.578 125.808 120.200 0.050 0.000 2.324 58 E HA 0.411 4.760 4.350 -0.002 0.000 0.271 58 E C -0.290 176.362 176.600 0.087 0.000 1.028 58 E CA 0.391 56.834 56.400 0.071 0.000 0.890 58 E CB 0.516 30.253 29.700 0.060 0.000 1.004 58 E HN 0.642 nan 8.360 nan 0.000 0.431 59 R N 1.524 122.101 120.500 0.129 0.000 2.740 59 R HA 0.789 5.128 4.340 -0.002 0.000 0.273 59 R C -1.338 175.046 176.300 0.140 0.000 0.998 59 R CA -0.994 55.184 56.100 0.131 0.000 0.900 59 R CB 2.097 32.487 30.300 0.151 0.000 1.223 59 R HN 0.487 nan 8.270 nan 0.000 0.466 60 A N 1.498 124.363 122.820 0.075 0.000 2.423 60 A HA 0.832 5.151 4.320 -0.002 0.000 0.304 60 A C -1.626 175.982 177.584 0.041 0.000 1.104 60 A CA -0.641 51.363 52.037 -0.054 0.000 0.757 60 A CB 1.159 20.112 19.000 -0.078 0.000 1.313 60 A HN 0.722 nan 8.150 nan 0.000 0.423 61 Y N -1.146 119.091 120.300 -0.105 0.000 2.625 61 Y HA 0.804 5.353 4.550 -0.002 0.000 0.338 61 Y C -1.730 174.129 175.900 -0.067 0.000 1.123 61 Y CA -1.802 56.263 58.100 -0.059 0.000 1.046 61 Y CB 1.326 39.765 38.460 -0.036 0.000 1.299 61 Y HN 0.773 nan 8.280 nan 0.000 0.464 62 L N 2.857 124.208 121.223 0.214 0.000 2.470 62 L HA 0.637 4.977 4.340 -0.002 0.000 0.268 62 L C -1.940 175.058 176.870 0.213 0.000 0.964 62 L CA -0.382 54.529 54.840 0.120 0.000 0.839 62 L CB 1.886 43.986 42.059 0.068 0.000 1.276 62 L HN 1.008 nan 8.230 nan 0.000 0.403 63 H N 3.557 122.666 119.070 0.066 0.000 2.806 63 H HA 0.908 5.463 4.556 -0.002 0.000 0.367 63 H C -1.568 173.764 175.328 0.007 0.000 1.136 63 H CA 0.085 56.163 56.048 0.049 0.000 1.178 63 H CB 2.015 31.821 29.762 0.074 0.000 1.718 63 H HN 0.889 nan 8.280 nan 0.000 0.540 64 A N 2.936 125.334 122.820 -0.703 0.000 2.401 64 A HA 0.587 4.906 4.320 -0.002 0.000 0.310 64 A C -1.153 176.058 177.584 -0.623 0.000 1.075 64 A CA -0.480 51.267 52.037 -0.483 0.000 0.746 64 A CB 0.953 19.829 19.000 -0.206 0.000 1.277 64 A HN 0.807 nan 8.150 nan 0.000 0.425 65 C N 3.357 122.483 119.300 -0.290 0.000 2.344 65 C HA 0.669 5.128 4.460 -0.002 0.000 0.326 65 C C -0.971 173.982 174.990 -0.062 0.000 1.201 65 C CA -0.566 58.373 59.018 -0.132 0.000 1.410 65 C CB -0.528 27.206 27.740 -0.011 0.000 2.070 65 C HN 0.932 nan 8.230 nan 0.000 0.445 66 L N 6.141 127.336 121.223 -0.047 0.000 2.264 66 L HA 0.576 4.915 4.340 -0.002 0.000 0.289 66 L C 0.030 176.893 176.870 -0.012 0.000 1.044 66 L CA 0.840 55.663 54.840 -0.029 0.000 0.807 66 L CB 1.473 43.517 42.059 -0.025 0.000 1.192 66 L HN 0.730 nan 8.230 nan 0.000 0.425 67 S N 6.743 122.441 115.700 -0.003 0.000 2.438 67 S HA 0.671 5.140 4.470 -0.002 0.000 0.316 67 S C -0.249 174.329 174.600 -0.037 0.000 1.084 67 S CA -0.563 57.637 58.200 0.000 0.000 1.107 67 S CB 0.582 63.801 63.200 0.032 0.000 0.981 67 S HN 0.629 nan 8.310 nan 0.000 0.466 68 I N 0.206 120.750 120.570 -0.043 0.000 3.067 68 I HA 0.630 4.800 4.170 -0.002 0.000 0.312 68 I C -0.825 175.235 176.117 -0.096 0.000 1.073 68 I CA -1.479 59.786 61.300 -0.058 0.000 1.016 68 I CB 0.997 39.019 38.000 0.037 0.000 1.227 68 I HN 0.346 nan 8.210 nan 0.000 0.456 69 L N 2.348 123.498 121.223 -0.122 0.000 2.439 69 L HA 0.177 4.516 4.340 -0.002 0.000 0.269 69 L C -0.112 176.724 176.870 -0.056 0.000 1.179 69 L CA -0.448 54.308 54.840 -0.140 0.000 0.828 69 L CB 0.227 42.190 42.059 -0.159 0.000 1.106 69 L HN 0.704 nan 8.230 nan 0.000 0.467 70 D N 1.122 121.493 120.400 -0.048 0.000 2.390 70 D HA 0.254 4.893 4.640 -0.002 0.000 0.236 70 D C 0.946 177.238 176.300 -0.013 0.000 1.189 70 D CA 0.334 54.322 54.000 -0.021 0.000 0.887 70 D CB 0.944 41.736 40.800 -0.013 0.000 1.198 70 D HN 0.734 nan 8.370 nan 0.000 0.444 71 G N 0.040 108.837 108.800 -0.005 0.000 2.336 71 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.194 71 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.194 71 G C 0.224 175.123 174.900 -0.001 0.000 0.999 71 G CA -0.431 44.667 45.100 -0.002 0.000 0.669 71 G HN 0.579 nan 8.290 nan 0.000 0.482 72 R N 1.498 121.999 120.500 0.002 0.000 2.543 72 R HA 0.548 4.887 4.340 -0.002 0.000 0.268 72 R C 0.135 176.435 176.300 0.000 0.000 1.067 72 R CA -0.090 56.011 56.100 0.001 0.000 1.142 72 R CB 0.414 30.720 30.300 0.009 0.000 1.110 72 R HN 0.573 nan 8.270 nan 0.000 0.549 73 D N -0.629 119.769 120.400 -0.003 0.000 2.423 73 D HA 0.268 4.907 4.640 -0.002 0.000 0.255 73 D C 0.785 177.085 176.300 0.001 0.000 1.174 73 D CA -0.471 53.528 54.000 -0.002 0.000 1.008 73 D CB 0.454 41.251 40.800 -0.006 0.000 1.101 73 D HN 0.343 nan 8.370 nan 0.000 0.516 74 A N 0.532 123.353 122.820 0.001 0.000 1.908 74 A HA -0.016 4.304 4.320 -0.002 0.000 0.218 74 A C 2.173 179.759 177.584 0.003 0.000 1.181 74 A CA 2.586 54.625 52.037 0.003 0.000 0.627 74 A CB -1.407 17.595 19.000 0.002 0.000 0.818 74 A HN 0.727 nan 8.150 nan 0.000 0.445 75 A N -1.164 121.656 122.820 -0.001 0.000 1.902 75 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 75 A C 2.307 179.889 177.584 -0.003 0.000 1.181 75 A CA 2.348 54.383 52.037 -0.003 0.000 0.623 75 A CB -1.312 17.684 19.000 -0.007 0.000 0.818 75 A HN 0.437 nan 8.150 nan 0.000 0.443 76 T N -0.330 114.221 114.554 -0.005 0.000 2.684 76 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 76 T C 2.084 176.791 174.700 0.013 0.000 1.036 76 T CA 1.698 63.794 62.100 -0.006 0.000 1.148 76 T CB -0.236 68.624 68.868 -0.014 0.000 0.863 76 T HN 0.532 nan 8.240 nan 0.000 0.436 77 R N 0.616 121.127 120.500 0.018 0.000 2.075 77 R HA -0.024 4.315 4.340 -0.002 0.000 0.232 77 R C 2.718 179.033 176.300 0.025 0.000 1.126 77 R CA 0.890 57.008 56.100 0.029 0.000 0.963 77 R CB -0.276 30.038 30.300 0.023 0.000 0.858 77 R HN 0.300 nan 8.270 nan 0.000 0.435 78 Q N 1.124 120.934 119.800 0.017 0.000 2.061 78 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 78 Q C 1.951 177.961 176.000 0.016 0.000 0.984 78 Q CA 2.211 58.023 55.803 0.015 0.000 0.846 78 Q CB -0.150 28.594 28.738 0.009 0.000 0.902 78 Q HN 0.333 nan 8.270 nan 0.000 0.421 79 A N 0.653 123.481 122.820 0.013 0.000 1.930 79 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 79 A C 2.350 179.949 177.584 0.025 0.000 1.175 79 A CA 1.110 53.154 52.037 0.012 0.000 0.627 79 A CB -0.647 18.354 19.000 0.001 0.000 0.815 79 A HN 0.410 nan 8.150 nan 0.000 0.443 80 L N -0.667 120.579 121.223 0.039 0.000 2.017 80 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 80 L C 2.872 179.771 176.870 0.049 0.000 1.073 80 L CA 1.215 56.096 54.840 0.068 0.000 0.745 80 L CB -0.868 41.257 42.059 0.110 0.000 0.894 80 L HN 0.480 nan 8.230 nan 0.000 0.432 81 G N -0.660 108.162 108.800 0.036 0.000 2.440 81 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 81 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 81 G C 1.489 176.401 174.900 0.020 0.000 1.154 81 G CA 0.492 45.606 45.100 0.023 0.000 0.767 81 G HN 0.275 nan 8.290 nan 0.000 0.552 82 E N 0.856 121.068 120.200 0.021 0.000 2.107 82 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 82 E C 2.931 179.543 176.600 0.020 0.000 0.982 82 E CA 0.814 57.225 56.400 0.018 0.000 0.809 82 E CB -0.352 29.357 29.700 0.015 0.000 0.756 82 E HN 0.337 nan 8.360 nan 0.000 0.459 83 S N 1.162 116.877 115.700 0.025 0.000 2.368 83 S HA -0.078 4.391 4.470 -0.002 0.000 0.225 83 S C 2.136 176.754 174.600 0.030 0.000 1.030 83 S CA 0.728 58.945 58.200 0.028 0.000 0.999 83 S CB -0.195 63.026 63.200 0.036 0.000 0.844 83 S HN 0.180 nan 8.310 nan 0.000 0.459 84 L N 0.345 121.586 121.223 0.030 0.000 2.093 84 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 84 L C 2.701 179.581 176.870 0.018 0.000 1.085 84 L CA 0.756 55.610 54.840 0.024 0.000 0.755 84 L CB -0.515 41.551 42.059 0.012 0.000 0.904 84 L HN 0.454 nan 8.230 nan 0.000 0.435 85 C N 0.454 119.763 119.300 0.016 0.000 2.429 85 C HA -0.161 4.298 4.460 -0.002 0.000 0.277 85 C C 2.627 177.630 174.990 0.022 0.000 1.262 85 C CA 1.059 60.088 59.018 0.018 0.000 1.733 85 C CB -0.620 27.132 27.740 0.019 0.000 2.010 85 C HN 0.515 nan 8.230 nan 0.000 0.483 86 E N -0.259 119.954 120.200 0.021 0.000 2.058 86 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 86 E C 2.164 178.778 176.600 0.023 0.000 0.997 86 E CA 1.812 58.224 56.400 0.021 0.000 0.801 86 E CB -0.209 29.502 29.700 0.019 0.000 0.746 86 E HN 0.566 nan 8.360 nan 0.000 0.450 87 V N 1.593 121.522 119.914 0.025 0.000 2.261 87 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 87 V C 2.378 178.490 176.094 0.030 0.000 1.047 87 V CA 1.571 63.888 62.300 0.027 0.000 1.015 87 V CB -0.513 31.329 31.823 0.031 0.000 0.642 87 V HN 0.254 nan 8.190 nan 0.000 0.446 88 L N 0.096 121.338 121.223 0.033 0.000 1.989 88 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 88 L C 2.789 179.682 176.870 0.039 0.000 1.071 88 L CA 1.801 56.666 54.840 0.041 0.000 0.749 88 L CB -0.960 41.120 42.059 0.036 0.000 0.890 88 L HN 0.370 nan 8.230 nan 0.000 0.431 89 A N 0.436 123.275 122.820 0.033 0.000 1.908 89 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 89 A C 2.373 179.973 177.584 0.027 0.000 1.181 89 A CA 1.856 53.912 52.037 0.031 0.000 0.627 89 A CB -1.350 17.666 19.000 0.027 0.000 0.818 89 A HN 0.478 nan 8.150 nan 0.000 0.445 90 G N -0.983 107.831 108.800 0.023 0.000 2.470 90 G HA2 0.081 4.040 3.960 -0.002 0.000 0.220 90 G HA3 0.081 4.040 3.960 -0.002 0.000 0.220 90 G C 1.451 176.362 174.900 0.018 0.000 1.121 90 G CA 1.161 46.272 45.100 0.019 0.000 0.766 90 G HN 0.831 nan 8.290 nan 0.000 0.553 91 A N -0.239 122.595 122.820 0.023 0.000 2.169 91 A HA 0.442 4.761 4.320 -0.002 0.000 0.212 91 A C 0.948 178.546 177.584 0.023 0.000 1.153 91 A CA 0.092 52.142 52.037 0.022 0.000 0.756 91 A CB 0.152 19.171 19.000 0.031 0.000 0.813 91 A HN 0.139 nan 8.150 nan 0.000 0.471 92 V N 0.710 120.640 119.914 0.027 0.000 2.427 92 V HA 0.311 4.430 4.120 -0.002 0.000 0.268 92 V C 1.423 177.528 176.094 0.018 0.000 1.046 92 V CA 0.390 62.706 62.300 0.026 0.000 0.970 92 V CB 0.673 32.514 31.823 0.030 0.000 1.001 92 V HN 0.450 nan 8.190 nan 0.000 0.476 93 A N 4.071 126.899 122.820 0.014 0.000 1.984 93 A HA 0.629 4.948 4.320 -0.002 0.000 0.214 93 A C 1.115 178.706 177.584 0.012 0.000 1.173 93 A CA 0.999 53.043 52.037 0.011 0.000 0.673 93 A CB -0.017 18.987 19.000 0.006 0.000 0.830 93 A HN 1.328 nan 8.150 nan 0.000 0.453 94 G N -3.602 105.207 108.800 0.014 0.000 2.324 94 G HA2 0.566 4.526 3.960 -0.002 0.000 0.293 94 G HA3 0.566 4.526 3.960 -0.002 0.000 0.293 94 G C -0.471 174.436 174.900 0.012 0.000 1.297 94 G CA 0.036 45.145 45.100 0.015 0.000 0.853 94 G HN 1.703 nan 8.290 nan 0.000 0.535 95 G N -1.634 107.176 108.800 0.015 0.000 2.341 95 G HA2 0.720 4.679 3.960 -0.002 0.000 0.300 95 G HA3 0.720 4.679 3.960 -0.002 0.000 0.300 95 G C 0.661 175.577 174.900 0.027 0.000 1.706 95 G CA 1.392 46.499 45.100 0.012 0.000 0.916 95 G HN 2.729 nan 8.290 nan 0.000 0.716 96 G N 1.009 109.831 108.800 0.037 0.000 2.598 96 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.269 96 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.269 96 G C 0.625 175.548 174.900 0.039 0.000 1.289 96 G CA 0.784 45.914 45.100 0.049 0.000 0.926 96 G HN 1.250 nan 8.290 nan 0.000 0.567 97 E N 1.052 121.277 120.200 0.041 0.000 2.481 97 E HA 0.247 4.596 4.350 -0.002 0.000 0.198 97 E C 1.020 177.638 176.600 0.031 0.000 1.027 97 E CA 0.911 57.330 56.400 0.033 0.000 0.900 97 E CB 0.297 30.015 29.700 0.032 0.000 0.993 97 E HN 0.758 nan 8.360 nan 0.000 0.482 98 E N -0.295 119.926 120.200 0.035 0.000 2.415 98 E HA 0.495 4.844 4.350 -0.002 0.000 0.255 98 E C 0.112 176.732 176.600 0.034 0.000 0.936 98 E CA -1.239 55.181 56.400 0.032 0.000 0.876 98 E CB 0.273 29.993 29.700 0.033 0.000 1.696 98 E HN -0.027 nan 8.360 nan 0.000 0.435 99 G N -0.083 108.737 108.800 0.032 0.000 2.664 99 G HA2 0.352 4.311 3.960 -0.002 0.000 0.242 99 G HA3 0.352 4.311 3.960 -0.002 0.000 0.242 99 G C -0.445 174.482 174.900 0.044 0.000 1.225 99 G CA -0.471 44.649 45.100 0.034 0.000 0.849 99 G HN 0.190 nan 8.290 nan 0.000 0.581 100 V N 1.724 121.665 119.914 0.045 0.000 2.370 100 V HA 0.206 4.325 4.120 -0.002 0.000 0.283 100 V C 0.273 176.407 176.094 0.067 0.000 1.023 100 V CA -0.488 61.847 62.300 0.060 0.000 0.857 100 V CB 1.328 33.180 31.823 0.048 0.000 0.985 100 V HN 0.755 nan 8.190 nan 0.000 0.443 101 Q N 3.230 123.083 119.800 0.088 0.000 2.296 101 Q HA 0.457 4.796 4.340 -0.002 0.000 0.262 101 Q C -0.891 175.171 176.000 0.102 0.000 0.981 101 Q CA -0.229 55.619 55.803 0.076 0.000 0.905 101 Q CB 1.851 30.619 28.738 0.050 0.000 1.186 101 Q HN 0.571 nan 8.270 nan 0.000 0.399 102 V N 2.334 122.296 119.914 0.080 0.000 2.495 102 V HA 0.510 4.629 4.120 -0.002 0.000 0.298 102 V C -0.271 175.876 176.094 0.088 0.000 1.031 102 V CA -0.524 61.829 62.300 0.088 0.000 0.871 102 V CB 1.750 33.610 31.823 0.062 0.000 0.988 102 V HN 0.911 nan 8.190 nan 0.000 0.432 103 S N 3.198 118.974 115.700 0.128 0.000 2.564 103 S HA 0.895 5.364 4.470 -0.002 0.000 0.274 103 S C -1.228 173.424 174.600 0.087 0.000 1.124 103 S CA -0.810 57.480 58.200 0.150 0.000 0.869 103 S CB 2.146 65.482 63.200 0.228 0.000 1.105 103 S HN 0.461 nan 8.310 nan 0.000 0.472 104 V N 1.440 121.378 119.914 0.040 0.000 2.569 104 V HA 0.524 4.643 4.120 -0.002 0.000 0.301 104 V C -0.407 175.694 176.094 0.012 0.000 1.044 104 V CA -0.559 61.702 62.300 -0.065 0.000 0.874 104 V CB 1.477 33.274 31.823 -0.043 0.000 1.002 104 V HN 1.037 nan 8.190 nan 0.000 0.424 105 E N 3.468 123.671 120.200 0.006 0.000 2.216 105 E HA 0.635 4.984 4.350 -0.002 0.000 0.279 105 E C -1.458 175.148 176.600 0.010 0.000 0.997 105 E CA -0.523 55.912 56.400 0.058 0.000 0.817 105 E CB 1.965 31.744 29.700 0.130 0.000 1.096 105 E HN 0.487 nan 8.360 nan 0.000 0.393 106 V N 5.720 125.647 119.914 0.021 0.000 2.357 106 V HA 0.402 4.521 4.120 -0.002 0.000 0.284 106 V C -0.054 176.052 176.094 0.019 0.000 1.018 106 V CA -0.603 61.707 62.300 0.017 0.000 0.841 106 V CB 0.855 32.693 31.823 0.024 0.000 0.991 106 V HN 0.698 nan 8.190 nan 0.000 0.437 107 R N 3.220 123.729 120.500 0.015 0.000 2.892 107 R HA 0.844 5.183 4.340 -0.002 0.000 0.265 107 R C -0.785 175.516 176.300 0.002 0.000 1.025 107 R CA -0.930 55.178 56.100 0.012 0.000 0.982 107 R CB 2.432 32.742 30.300 0.016 0.000 1.185 107 R HN 0.568 nan 8.270 nan 0.000 0.484 111 R N 2.996 123.504 120.500 0.014 0.000 2.081 111 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 111 R C 1.695 178.040 176.300 0.075 0.000 1.131 111 R CA 2.103 58.221 56.100 0.030 0.000 0.960 111 R CB -0.113 30.190 30.300 0.004 0.000 0.856 111 R HN 0.471 nan 8.270 nan 0.000 0.436 112 A N 0.120 122.971 122.820 0.052 0.000 2.019 112 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 112 A C 1.921 179.540 177.584 0.058 0.000 1.164 112 A CA 1.794 53.859 52.037 0.047 0.000 0.644 112 A CB -0.250 18.769 19.000 0.031 0.000 0.805 112 A HN 0.585 nan 8.150 nan 0.000 0.449 113 S N -3.121 112.626 115.700 0.078 0.000 2.559 113 S HA 0.221 4.690 4.470 -0.002 0.000 0.226 113 S C 0.168 174.829 174.600 0.102 0.000 1.000 113 S CA -0.487 57.755 58.200 0.071 0.000 0.948 113 S CB -0.415 62.818 63.200 0.055 0.000 0.870 113 S HN 0.361 nan 8.310 nan 0.000 0.497 114 Y N 3.473 123.771 120.300 -0.004 0.000 2.480 114 Y HA 0.551 5.101 4.550 -0.001 0.000 0.341 114 Y C 0.227 176.122 175.900 -0.008 0.000 1.031 114 Y CA -1.028 57.068 58.100 -0.006 0.000 1.295 114 Y CB 0.074 38.529 38.460 -0.010 0.000 1.162 114 Y HN 0.362 nan 8.280 nan 0.000 0.523 115 A N 7.599 130.190 122.820 -0.383 0.000 2.312 115 A HA 0.748 5.067 4.320 -0.002 0.000 0.326 115 A C -0.999 176.350 177.584 -0.391 0.000 1.172 115 A CA -0.816 51.064 52.037 -0.263 0.000 0.821 115 A CB 0.598 19.509 19.000 -0.148 0.000 1.166 115 A HN 0.772 nan 8.150 nan 0.000 0.493 116 K N 1.060 121.355 120.400 -0.175 0.000 2.527 116 K HA 0.833 5.152 4.320 -0.002 0.000 0.260 116 K C -1.008 175.683 176.600 0.152 0.000 0.937 116 K CA -0.923 55.323 56.287 -0.068 0.000 0.826 116 K CB 2.136 34.529 32.500 -0.178 0.000 1.359 116 K HN 0.685 nan 8.250 nan 0.000 0.434 117 R N 1.012 121.663 120.500 0.251 0.000 2.680 117 R HA 0.435 4.774 4.340 -0.002 0.000 0.269 117 R C -1.931 174.454 176.300 0.142 0.000 1.026 117 R CA -0.733 55.491 56.100 0.207 0.000 0.889 117 R CB 2.452 32.801 30.300 0.082 0.000 1.241 117 R HN 0.477 nan 8.270 nan 0.000 0.463 118 V N 3.494 123.383 119.914 -0.041 0.000 2.384 118 V HA 0.381 4.500 4.120 -0.002 0.000 0.287 118 V C -0.466 175.588 176.094 -0.066 0.000 1.020 118 V CA -0.803 61.420 62.300 -0.128 0.000 0.850 118 V CB 1.678 33.314 31.823 -0.312 0.000 0.987 118 V HN 0.516 nan 8.190 nan 0.000 0.436 119 V N 5.281 125.173 119.914 -0.036 0.000 2.353 119 V HA 0.496 4.615 4.120 -0.002 0.000 0.264 119 V C 0.901 176.975 176.094 -0.034 0.000 1.049 119 V CA -0.336 61.949 62.300 -0.026 0.000 0.896 119 V CB 1.022 32.839 31.823 -0.010 0.000 1.025 119 V HN 0.999 nan 8.190 nan 0.000 0.475 120 A N 5.625 128.423 122.820 -0.037 0.000 2.448 120 A HA 0.407 4.726 4.320 -0.002 0.000 0.239 120 A C 0.707 178.274 177.584 -0.027 0.000 1.080 120 A CA -0.095 51.919 52.037 -0.039 0.000 0.779 120 A CB 0.156 19.134 19.000 -0.036 0.000 1.026 120 A HN 0.905 nan 8.150 nan 0.000 0.499 121 R N 0.000 120.484 120.500 -0.027 0.000 2.786 121 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 121 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 121 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535