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 2qj5_1_A DATA FIRST_RESID 3 DATA SEQUENCE HVAFGSEDIE NTLAKMDDGQ LDGLAFGAIQ LDGDGNILQY NAAEGDITGR DATA SEQUENCE DPKQVIGKNF FKDVAPCTDS PEFYGKFKEG VASGNLNTMF EYTFDYQMTP DATA SEQUENCE TKVKVHMKKA LXXDSYWVFV KRV 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.327 175.328 -0.002 0.000 0.993 3 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 4 V N 1.332 121.338 119.914 0.153 0.000 2.733 4 V HA 0.768 4.886 4.120 -0.003 0.000 0.306 4 V C -0.945 175.278 176.094 0.215 0.000 1.084 4 V CA -0.292 62.080 62.300 0.121 0.000 0.905 4 V CB 1.542 33.401 31.823 0.060 0.000 1.010 4 V HN 0.973 nan 8.190 nan 0.000 0.424 5 A N 5.603 128.485 122.820 0.103 0.000 2.310 5 A HA 0.715 5.034 4.320 -0.003 0.000 0.299 5 A C -0.425 177.090 177.584 -0.116 0.000 1.147 5 A CA -0.499 51.590 52.037 0.087 0.000 0.818 5 A CB 0.466 19.480 19.000 0.023 0.000 1.096 5 A HN 1.269 nan 8.150 nan 0.000 0.495 6 F N 2.266 121.993 119.950 -0.371 0.000 2.623 6 F HA 0.331 4.856 4.527 -0.004 0.000 0.383 6 F C 1.460 176.992 175.800 -0.447 0.000 1.077 6 F CA 1.784 59.322 58.000 -0.770 0.000 1.268 6 F CB 0.335 39.038 39.000 -0.496 0.000 1.053 6 F HN 1.240 nan 8.300 nan 0.000 0.571 7 G N 3.034 111.241 108.800 -0.988 0.000 2.159 7 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.256 7 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.256 7 G C 0.291 174.971 174.900 -0.366 0.000 0.977 7 G CA 0.158 44.862 45.100 -0.660 0.000 0.652 7 G HN 0.846 nan 8.290 nan 0.000 0.531 8 S N 0.427 115.935 115.700 -0.320 0.000 2.560 8 S HA 0.462 4.931 4.470 -0.003 0.000 0.284 8 S C 1.654 176.171 174.600 -0.138 0.000 1.327 8 S CA 0.869 58.957 58.200 -0.187 0.000 1.055 8 S CB 1.223 64.327 63.200 -0.159 0.000 0.868 8 S HN 1.135 nan 8.310 nan 0.000 0.506 9 E N 1.772 121.919 120.200 -0.088 0.000 2.153 9 E HA -0.173 4.176 4.350 -0.003 0.000 0.194 9 E C 0.808 177.393 176.600 -0.026 0.000 0.988 9 E CA 1.462 57.833 56.400 -0.049 0.000 0.811 9 E CB -0.492 29.186 29.700 -0.037 0.000 0.746 9 E HN 0.840 nan 8.360 nan 0.000 0.466 10 D N -1.269 119.107 120.400 -0.040 0.000 2.670 10 D HA 0.164 4.802 4.640 -0.003 0.000 0.255 10 D C 1.174 177.443 176.300 -0.051 0.000 1.286 10 D CA -0.413 53.572 54.000 -0.024 0.000 0.830 10 D CB -0.520 40.271 40.800 -0.015 0.000 1.065 10 D HN 0.431 nan 8.370 nan 0.000 0.486 11 I N 1.269 121.778 120.570 -0.102 0.000 2.248 11 I HA -0.310 3.858 4.170 -0.003 0.000 0.248 11 I C 2.203 178.220 176.117 -0.167 0.000 1.107 11 I CA 1.710 62.888 61.300 -0.203 0.000 1.373 11 I CB 0.229 37.980 38.000 -0.415 0.000 1.055 11 I HN 0.049 nan 8.210 nan 0.000 0.418 12 E N 0.557 120.726 120.200 -0.052 0.000 2.208 12 E HA -0.234 4.115 4.350 -0.003 0.000 0.193 12 E C 1.460 178.107 176.600 0.079 0.000 0.988 12 E CA 1.142 57.574 56.400 0.053 0.000 0.828 12 E CB -0.698 29.119 29.700 0.196 0.000 0.763 12 E HN 0.523 nan 8.360 nan 0.000 0.478 13 N N 0.957 119.679 118.700 0.036 0.000 2.106 13 N HA -0.072 4.666 4.740 -0.003 0.000 0.188 13 N C 1.797 177.320 175.510 0.021 0.000 1.029 13 N CA 2.311 55.383 53.050 0.036 0.000 0.848 13 N CB -0.812 37.686 38.487 0.019 0.000 1.007 13 N HN 0.238 nan 8.380 nan 0.000 0.423 14 T N 1.364 115.909 114.554 -0.014 0.000 2.708 14 T HA -0.055 4.293 4.350 -0.003 0.000 0.266 14 T C 1.856 176.542 174.700 -0.023 0.000 1.037 14 T CA 0.765 62.851 62.100 -0.024 0.000 1.146 14 T CB -0.269 68.571 68.868 -0.047 0.000 0.865 14 T HN 0.018 nan 8.240 nan 0.000 0.435 15 L N 1.102 122.287 121.223 -0.063 0.000 2.201 15 L HA 0.167 4.506 4.340 -0.003 0.000 0.212 15 L C 2.726 179.675 176.870 0.131 0.000 1.105 15 L CA 0.958 55.760 54.840 -0.062 0.000 0.775 15 L CB -1.072 40.755 42.059 -0.386 0.000 0.913 15 L HN 0.228 nan 8.230 nan 0.000 0.440 16 A N -0.560 122.360 122.820 0.167 0.000 1.978 16 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 16 A C 2.176 179.832 177.584 0.119 0.000 1.170 16 A CA 1.561 53.712 52.037 0.190 0.000 0.636 16 A CB -0.409 18.679 19.000 0.147 0.000 0.810 16 A HN 0.425 nan 8.150 nan 0.000 0.448 17 K N -1.168 119.278 120.400 0.076 0.000 2.444 17 K HA 0.248 4.566 4.320 -0.003 0.000 0.193 17 K C -0.018 176.610 176.600 0.046 0.000 1.024 17 K CA 0.007 56.324 56.287 0.050 0.000 1.077 17 K CB 0.104 32.622 32.500 0.029 0.000 0.833 17 K HN 0.482 nan 8.250 nan 0.000 0.517 18 M N 1.844 121.482 119.600 0.065 0.000 2.363 18 M HA 0.080 4.558 4.480 -0.003 0.000 0.343 18 M C -0.222 176.122 176.300 0.073 0.000 1.165 18 M CA -0.779 54.552 55.300 0.053 0.000 1.046 18 M CB 1.352 33.975 32.600 0.038 0.000 1.648 18 M HN 0.056 nan 8.290 nan 0.000 0.452 19 D N 0.831 121.260 120.400 0.048 0.000 2.507 19 D HA 0.176 4.815 4.640 -0.003 0.000 0.280 19 D C 0.205 176.537 176.300 0.052 0.000 1.219 19 D CA -0.320 53.710 54.000 0.050 0.000 1.085 19 D CB 0.375 41.194 40.800 0.032 0.000 1.134 19 D HN 0.411 nan 8.370 nan 0.000 0.583 20 D N -0.758 119.670 120.400 0.046 0.000 2.084 20 D HA -0.053 4.586 4.640 -0.003 0.000 0.194 20 D C 2.123 178.440 176.300 0.029 0.000 0.990 20 D CA 1.911 55.939 54.000 0.047 0.000 0.826 20 D CB -0.858 39.967 40.800 0.042 0.000 0.971 20 D HN 0.636 nan 8.370 nan 0.000 0.453 21 G N 0.694 109.503 108.800 0.015 0.000 2.446 21 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 21 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 21 G C 1.560 176.450 174.900 -0.016 0.000 1.168 21 G CA 0.837 45.937 45.100 0.000 0.000 0.771 21 G HN 0.322 nan 8.290 nan 0.000 0.551 22 Q N -0.125 119.665 119.800 -0.018 0.000 2.050 22 Q HA 0.043 4.381 4.340 -0.003 0.000 0.202 22 Q C 2.683 178.650 176.000 -0.056 0.000 0.980 22 Q CA 0.992 56.771 55.803 -0.040 0.000 0.840 22 Q CB -0.329 28.391 28.738 -0.031 0.000 0.898 22 Q HN 0.425 nan 8.270 nan 0.000 0.424 23 L N 0.913 122.124 121.223 -0.020 0.000 2.046 23 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 23 L C 1.761 178.602 176.870 -0.048 0.000 1.077 23 L CA 0.949 55.777 54.840 -0.021 0.000 0.747 23 L CB -0.447 41.657 42.059 0.076 0.000 0.896 23 L HN 0.210 nan 8.230 nan 0.000 0.432 24 D N 0.057 120.446 120.400 -0.018 0.000 2.263 24 D HA -0.115 4.523 4.640 -0.003 0.000 0.208 24 D C 2.005 178.272 176.300 -0.055 0.000 0.971 24 D CA 1.297 55.284 54.000 -0.020 0.000 0.867 24 D CB -0.117 40.687 40.800 0.006 0.000 0.929 24 D HN 0.376 nan 8.370 nan 0.000 0.492 25 G N -0.200 108.553 108.800 -0.078 0.000 2.880 25 G HA2 0.079 4.037 3.960 -0.003 0.000 0.209 25 G HA3 0.079 4.037 3.960 -0.003 0.000 0.209 25 G C 0.773 175.583 174.900 -0.149 0.000 1.157 25 G CA -0.275 44.769 45.100 -0.094 0.000 0.779 25 G HN 0.178 nan 8.290 nan 0.000 0.539 26 L N 0.499 121.577 121.223 -0.241 0.000 2.506 26 L HA 0.182 4.521 4.340 -0.003 0.000 0.281 26 L C 1.998 178.638 176.870 -0.383 0.000 1.228 26 L CA -0.221 54.349 54.840 -0.450 0.000 0.850 26 L CB 0.802 42.364 42.059 -0.827 0.000 1.110 26 L HN 0.133 nan 8.230 nan 0.000 0.496 27 A N 3.055 125.670 122.820 -0.342 0.000 2.119 27 A HA 0.049 4.368 4.320 -0.003 0.000 0.217 27 A C 0.394 177.976 177.584 -0.002 0.000 1.153 27 A CA 0.700 52.688 52.037 -0.081 0.000 0.692 27 A CB -0.475 18.579 19.000 0.091 0.000 0.799 27 A HN 0.584 nan 8.150 nan 0.000 0.458 28 F N -3.317 116.663 119.950 0.051 0.000 2.593 28 F HA 0.739 5.268 4.527 0.003 0.000 0.320 28 F C 0.459 176.328 175.800 0.115 0.000 1.060 28 F CA -1.615 56.439 58.000 0.091 0.000 0.940 28 F CB 0.424 39.555 39.000 0.218 0.000 1.268 28 F HN -0.014 nan 8.300 nan 0.000 0.475 29 G N 0.265 109.268 108.800 0.339 0.000 2.398 29 G HA2 0.480 4.438 3.960 -0.003 0.000 0.246 29 G HA3 0.480 4.438 3.960 -0.003 0.000 0.246 29 G C -1.119 174.033 174.900 0.421 0.000 1.289 29 G CA -0.063 45.180 45.100 0.239 0.000 0.869 29 G HN 1.168 nan 8.290 nan 0.000 0.543 30 A N 2.369 125.334 122.820 0.242 0.000 2.402 30 A HA 0.684 5.003 4.320 -0.003 0.000 0.291 30 A C -0.520 177.172 177.584 0.179 0.000 1.051 30 A CA -0.547 51.725 52.037 0.391 0.000 0.716 30 A CB 0.994 20.271 19.000 0.461 0.000 1.223 30 A HN 0.652 nan 8.150 nan 0.000 0.425 31 I N 1.361 121.999 120.570 0.113 0.000 2.474 31 I HA 0.444 4.613 4.170 -0.003 0.000 0.294 31 I C -0.019 176.094 176.117 -0.006 0.000 1.005 31 I CA -0.491 60.798 61.300 -0.019 0.000 1.113 31 I CB 2.216 40.083 38.000 -0.222 0.000 1.289 31 I HN 0.759 nan 8.210 nan 0.000 0.436 32 Q N 6.156 125.883 119.800 -0.122 0.000 2.322 32 Q HA 0.657 4.995 4.340 -0.003 0.000 0.265 32 Q C -1.754 174.105 176.000 -0.234 0.000 0.985 32 Q CA -0.640 54.925 55.803 -0.397 0.000 0.849 32 Q CB 1.831 30.145 28.738 -0.707 0.000 1.274 32 Q HN 0.597 nan 8.270 nan 0.000 0.449 33 L N 2.739 123.863 121.223 -0.165 0.000 2.333 33 L HA 0.465 4.804 4.340 -0.003 0.000 0.269 33 L C -0.117 176.834 176.870 0.136 0.000 1.010 33 L CA -1.150 53.679 54.840 -0.018 0.000 0.818 33 L CB 1.579 43.631 42.059 -0.012 0.000 1.306 33 L HN 0.781 nan 8.230 nan 0.000 0.430 34 D N 0.675 121.170 120.400 0.158 0.000 2.447 34 D HA 0.105 4.743 4.640 -0.003 0.000 0.265 34 D C 1.208 177.789 176.300 0.469 0.000 1.250 34 D CA -0.258 53.892 54.000 0.249 0.000 1.046 34 D CB 0.693 41.571 40.800 0.129 0.000 1.095 34 D HN 0.564 nan 8.370 nan 0.000 0.555 35 G N -1.222 107.835 108.800 0.427 0.000 2.509 35 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.218 35 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.218 35 G C 0.706 175.784 174.900 0.297 0.000 1.124 35 G CA 0.356 45.634 45.100 0.297 0.000 0.776 35 G HN 0.474 nan 8.290 nan 0.000 0.547 36 D N -0.099 120.473 120.400 0.287 0.000 2.339 36 D HA 0.181 4.819 4.640 -0.003 0.000 0.217 36 D C 1.951 178.434 176.300 0.305 0.000 1.050 36 D CA 0.763 54.919 54.000 0.261 0.000 0.856 36 D CB 0.156 41.051 40.800 0.159 0.000 0.922 36 D HN 0.341 nan 8.370 nan 0.000 0.518 37 G N 1.196 110.201 108.800 0.342 0.000 2.143 37 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.249 37 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.249 37 G C 0.016 174.939 174.900 0.038 0.000 0.981 37 G CA -0.280 44.921 45.100 0.169 0.000 0.665 37 G HN 0.358 nan 8.290 nan 0.000 0.528 38 N N -0.153 118.589 118.700 0.069 0.000 2.530 38 N HA 0.509 5.247 4.740 -0.003 0.000 0.273 38 N C 0.409 175.916 175.510 -0.006 0.000 1.173 38 N CA -0.365 52.698 53.050 0.022 0.000 0.967 38 N CB 1.013 39.520 38.487 0.032 0.000 1.109 38 N HN 0.268 nan 8.380 nan 0.000 0.453 39 I N 2.884 123.443 120.570 -0.018 0.000 2.379 39 I HA -0.017 4.151 4.170 -0.003 0.000 0.290 39 I C 0.949 177.058 176.117 -0.013 0.000 1.063 39 I CA -0.040 61.250 61.300 -0.017 0.000 1.351 39 I CB 0.544 38.555 38.000 0.018 0.000 1.410 39 I HN 0.527 nan 8.210 nan 0.000 0.505 40 L N 5.429 126.632 121.223 -0.032 0.000 2.221 40 L HA 0.174 4.512 4.340 -0.003 0.000 0.202 40 L C 0.615 177.478 176.870 -0.012 0.000 1.074 40 L CA 0.602 55.418 54.840 -0.039 0.000 0.795 40 L CB -0.144 41.861 42.059 -0.090 0.000 0.960 40 L HN 0.621 nan 8.230 nan 0.000 0.458 41 Q N -1.354 118.450 119.800 0.006 0.000 2.416 41 Q HA 0.438 4.777 4.340 -0.003 0.000 0.281 41 Q C -1.870 174.240 176.000 0.183 0.000 1.067 41 Q CA -0.620 55.231 55.803 0.080 0.000 0.809 41 Q CB 3.180 31.958 28.738 0.067 0.000 1.418 41 Q HN -0.010 nan 8.270 nan 0.000 0.411 42 Y N 2.182 122.515 120.300 0.055 0.000 2.287 42 Y HA 0.190 4.737 4.550 -0.005 0.000 0.321 42 Y C -1.204 174.745 175.900 0.082 0.000 1.173 42 Y CA -0.816 57.325 58.100 0.068 0.000 1.124 42 Y CB 0.997 39.482 38.460 0.041 0.000 1.201 42 Y HN 0.827 nan 8.280 nan 0.000 0.421 43 N N 3.260 121.978 118.700 0.031 0.000 2.413 43 N HA 0.388 5.126 4.740 -0.003 0.000 0.266 43 N C 0.768 176.319 175.510 0.068 0.000 1.238 43 N CA 0.167 53.255 53.050 0.064 0.000 0.972 43 N CB 1.322 39.826 38.487 0.028 0.000 1.210 43 N HN 0.649 nan 8.380 nan 0.000 0.547 44 A N 0.242 123.098 122.820 0.060 0.000 1.933 44 A HA 0.034 4.353 4.320 -0.003 0.000 0.218 44 A C 2.167 179.780 177.584 0.048 0.000 1.175 44 A CA 2.085 54.162 52.037 0.067 0.000 0.628 44 A CB -1.361 17.663 19.000 0.041 0.000 0.814 44 A HN 0.889 nan 8.150 nan 0.000 0.444 45 A N -0.270 122.554 122.820 0.007 0.000 1.933 45 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 45 A C 1.962 179.568 177.584 0.037 0.000 1.175 45 A CA 2.120 54.162 52.037 0.009 0.000 0.628 45 A CB -0.430 18.551 19.000 -0.031 0.000 0.814 45 A HN 0.549 nan 8.150 nan 0.000 0.444 46 E N 0.028 120.221 120.200 -0.012 0.000 2.072 46 E HA -0.043 4.306 4.350 -0.003 0.000 0.191 46 E C 1.990 178.644 176.600 0.090 0.000 0.985 46 E CA 1.513 57.882 56.400 -0.052 0.000 0.801 46 E CB -0.800 28.631 29.700 -0.448 0.000 0.750 46 E HN 0.391 nan 8.360 nan 0.000 0.452 47 G N 0.209 109.123 108.800 0.190 0.000 2.432 47 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.219 47 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.219 47 G C 1.149 176.146 174.900 0.162 0.000 1.135 47 G CA 0.994 46.261 45.100 0.278 0.000 0.767 47 G HN 0.243 nan 8.290 nan 0.000 0.550 48 D N 0.355 120.824 120.400 0.116 0.000 2.219 48 D HA -0.014 4.624 4.640 -0.003 0.000 0.205 48 D C 2.462 178.821 176.300 0.099 0.000 0.970 48 D CA 0.328 54.381 54.000 0.088 0.000 0.851 48 D CB 0.015 40.852 40.800 0.062 0.000 0.943 48 D HN 0.408 nan 8.370 nan 0.000 0.488 49 I N 0.327 120.973 120.570 0.126 0.000 2.333 49 I HA -0.146 4.023 4.170 -0.003 0.000 0.246 49 I C 2.190 178.419 176.117 0.186 0.000 1.106 49 I CA 1.386 62.779 61.300 0.154 0.000 1.411 49 I CB -0.057 38.058 38.000 0.192 0.000 1.082 49 I HN 0.045 nan 8.210 nan 0.000 0.420 50 T N -3.299 111.377 114.554 0.203 0.000 2.985 50 T HA 0.326 4.675 4.350 -0.003 0.000 0.254 50 T C 1.557 176.339 174.700 0.137 0.000 1.021 50 T CA 0.487 62.709 62.100 0.203 0.000 0.957 50 T CB 0.874 69.891 68.868 0.248 0.000 1.047 50 T HN 0.440 nan 8.240 nan 0.000 0.511 51 G N 1.691 110.565 108.800 0.123 0.000 2.184 51 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.264 51 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.264 51 G C 0.085 175.021 174.900 0.061 0.000 0.975 51 G CA -0.083 45.063 45.100 0.077 0.000 0.642 51 G HN 0.668 nan 8.290 nan 0.000 0.536 52 R N 0.714 121.270 120.500 0.093 0.000 2.441 52 R HA 0.501 4.840 4.340 -0.003 0.000 0.284 52 R C -0.112 176.198 176.300 0.015 0.000 1.070 52 R CA -0.602 55.505 56.100 0.012 0.000 1.047 52 R CB 0.632 30.893 30.300 -0.065 0.000 1.016 52 R HN 0.228 nan 8.270 nan 0.000 0.477 53 D N 3.471 123.843 120.400 -0.046 0.000 2.339 53 D HA 0.125 4.763 4.640 -0.003 0.000 0.256 53 D C -1.664 174.581 176.300 -0.091 0.000 1.214 53 D CA -2.177 51.805 54.000 -0.030 0.000 0.877 53 D CB 1.261 42.042 40.800 -0.032 0.000 1.111 53 D HN 0.199 nan 8.370 nan 0.000 0.478 54 P HA -0.165 nan 4.420 nan 0.000 0.217 54 P C 0.824 178.108 177.300 -0.026 0.000 1.148 54 P CA 1.505 64.627 63.100 0.037 0.000 0.828 54 P CB 0.241 32.077 31.700 0.226 0.000 0.783 55 K N -0.488 119.904 120.400 -0.013 0.000 2.097 55 K HA -0.127 4.192 4.320 -0.003 0.000 0.205 55 K C 2.161 178.730 176.600 -0.053 0.000 1.050 55 K CA 1.173 57.448 56.287 -0.019 0.000 0.938 55 K CB -0.342 32.155 32.500 -0.006 0.000 0.718 55 K HN 0.295 nan 8.250 nan 0.000 0.442 56 Q N 0.507 120.258 119.800 -0.080 0.000 2.311 56 Q HA -0.059 4.279 4.340 -0.003 0.000 0.203 56 Q C 2.005 177.927 176.000 -0.130 0.000 0.954 56 Q CA 1.122 56.871 55.803 -0.091 0.000 0.885 56 Q CB 0.256 28.945 28.738 -0.082 0.000 0.963 56 Q HN 0.289 nan 8.270 nan 0.000 0.471 57 V N -2.507 117.281 119.914 -0.210 0.000 3.590 57 V HA 0.114 4.232 4.120 -0.003 0.000 0.265 57 V C 0.863 176.861 176.094 -0.160 0.000 1.239 57 V CA -0.229 61.923 62.300 -0.247 0.000 1.117 57 V CB -0.123 31.414 31.823 -0.477 0.000 0.818 57 V HN 0.048 nan 8.190 nan 0.000 0.451 58 I N 2.948 123.452 120.570 -0.109 0.000 2.668 58 I HA 0.406 4.575 4.170 -0.003 0.000 0.285 58 I C 1.598 177.690 176.117 -0.041 0.000 1.168 58 I CA 1.697 62.970 61.300 -0.045 0.000 1.424 58 I CB -0.427 37.563 38.000 -0.016 0.000 1.377 58 I HN 0.534 nan 8.210 nan 0.000 0.560 59 G N 5.961 114.743 108.800 -0.030 0.000 2.254 59 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.225 59 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.225 59 G C 0.545 175.427 174.900 -0.030 0.000 1.003 59 G CA -0.341 44.744 45.100 -0.025 0.000 0.622 59 G HN 0.531 nan 8.290 nan 0.000 0.507 60 K N 0.657 121.029 120.400 -0.047 0.000 2.107 60 K HA 0.356 4.674 4.320 -0.003 0.000 0.251 60 K C -0.041 176.529 176.600 -0.050 0.000 1.012 60 K CA -0.606 55.648 56.287 -0.056 0.000 0.920 60 K CB 0.514 32.964 32.500 -0.083 0.000 1.033 60 K HN 0.164 nan 8.250 nan 0.000 0.478 61 N N 1.886 120.547 118.700 -0.064 0.000 2.419 61 N HA 0.010 4.748 4.740 -0.003 0.000 0.264 61 N C 0.278 175.702 175.510 -0.143 0.000 1.031 61 N CA -0.012 52.997 53.050 -0.069 0.000 0.951 61 N CB 0.520 38.979 38.487 -0.047 0.000 1.101 61 N HN 0.479 nan 8.380 nan 0.000 0.488 62 F N 4.507 124.227 119.950 -0.383 0.000 2.102 62 F HA -0.080 4.445 4.527 -0.003 0.000 0.298 62 F C 1.080 176.447 175.800 -0.721 0.000 1.105 62 F CA 1.571 59.204 58.000 -0.612 0.000 1.239 62 F CB -0.067 38.405 39.000 -0.881 0.000 0.991 62 F HN 0.505 nan 8.300 nan 0.000 0.474 63 F N 0.271 119.968 119.950 -0.422 0.000 2.416 63 F HA 0.052 4.578 4.527 -0.001 0.000 0.296 63 F C 2.375 177.862 175.800 -0.522 0.000 1.099 63 F CA 1.097 58.704 58.000 -0.656 0.000 1.427 63 F CB -0.750 37.615 39.000 -1.058 0.000 1.079 63 F HN -0.112 nan 8.300 nan 0.000 0.536 64 K N -0.069 120.196 120.400 -0.226 0.000 2.067 64 K HA -0.082 4.237 4.320 -0.003 0.000 0.203 64 K C 1.112 177.574 176.600 -0.229 0.000 1.048 64 K CA 1.632 57.808 56.287 -0.184 0.000 0.954 64 K CB 0.082 32.518 32.500 -0.108 0.000 0.737 64 K HN 0.090 nan 8.250 nan 0.000 0.444 65 D N -0.684 119.569 120.400 -0.245 0.000 2.716 65 D HA -0.005 4.633 4.640 -0.003 0.000 0.273 65 D C 1.909 178.057 176.300 -0.254 0.000 1.024 65 D CA 0.509 54.381 54.000 -0.213 0.000 0.944 65 D CB 0.345 41.064 40.800 -0.135 0.000 1.186 65 D HN -0.007 nan 8.370 nan 0.000 0.485 66 V N 1.181 120.901 119.914 -0.323 0.000 2.407 66 V HA 0.086 4.205 4.120 -0.003 0.000 0.245 66 V C 1.303 177.138 176.094 -0.432 0.000 1.041 66 V CA 1.407 63.520 62.300 -0.312 0.000 1.040 66 V CB -0.119 31.532 31.823 -0.286 0.000 0.671 66 V HN 0.185 nan 8.190 nan 0.000 0.455 67 A N 0.197 122.549 122.820 -0.780 0.000 3.297 67 A HA 0.502 4.820 4.320 -0.003 0.000 0.304 67 A C -1.384 175.769 177.584 -0.719 0.000 0.963 67 A CA -0.833 50.656 52.037 -0.912 0.000 0.935 67 A CB 0.207 18.142 19.000 -1.774 0.000 1.093 67 A HN 0.323 nan 8.150 nan 0.000 0.480 68 P HA -0.156 nan 4.420 nan 0.000 0.220 68 P C 1.675 178.812 177.300 -0.272 0.000 1.148 68 P CA 1.667 64.489 63.100 -0.463 0.000 0.803 68 P CB -0.385 30.936 31.700 -0.630 0.000 0.782 69 C N -1.304 117.879 119.300 -0.195 0.000 2.449 69 C HA 0.032 4.491 4.460 -0.003 0.000 0.283 69 C C 2.501 177.608 174.990 0.195 0.000 1.453 69 C CA 1.081 60.126 59.018 0.044 0.000 1.779 69 C CB -2.433 25.406 27.740 0.165 0.000 1.779 69 C HN 0.338 nan 8.230 nan 0.000 0.546 70 T N -3.228 111.281 114.554 -0.075 0.000 3.129 70 T HA 0.022 4.371 4.350 -0.003 0.000 0.251 70 T C 0.389 175.100 174.700 0.019 0.000 1.117 70 T CA 0.692 62.654 62.100 -0.229 0.000 1.034 70 T CB -0.578 67.663 68.868 -1.045 0.000 0.968 70 T HN 0.492 nan 8.240 nan 0.000 0.526 71 D N 3.083 123.511 120.400 0.047 0.000 2.455 71 D HA 0.296 4.934 4.640 -0.003 0.000 0.234 71 D C -0.340 176.081 176.300 0.202 0.000 1.224 71 D CA 0.015 54.097 54.000 0.137 0.000 0.999 71 D CB -0.288 40.526 40.800 0.024 0.000 1.072 71 D HN 0.585 nan 8.370 nan 0.000 0.514 72 S N 1.927 117.783 115.700 0.260 0.000 2.567 72 S HA 0.458 4.927 4.470 -0.003 0.000 0.270 72 S C -2.465 172.230 174.600 0.158 0.000 1.152 72 S CA -1.105 57.222 58.200 0.211 0.000 0.835 72 S CB 1.862 65.243 63.200 0.301 0.000 1.115 72 S HN -0.054 nan 8.310 nan 0.000 0.459 73 P HA -0.042 nan 4.420 nan 0.000 0.218 73 P C 0.772 178.085 177.300 0.021 0.000 1.148 73 P CA 1.324 64.435 63.100 0.019 0.000 0.822 73 P CB 0.010 31.714 31.700 0.007 0.000 0.784 74 E N -2.732 117.518 120.200 0.084 0.000 2.347 74 E HA -0.020 4.328 4.350 -0.003 0.000 0.196 74 E C 1.412 177.893 176.600 -0.199 0.000 1.008 74 E CA 0.787 57.189 56.400 0.003 0.000 0.852 74 E CB -0.364 29.450 29.700 0.190 0.000 0.783 74 E HN 0.348 nan 8.360 nan 0.000 0.505 75 F N -2.209 117.663 119.950 -0.132 0.000 1.941 75 F HA 0.014 4.539 4.527 -0.004 0.000 0.230 75 F C 1.600 177.474 175.800 0.124 0.000 1.181 75 F CA -0.513 57.426 58.000 -0.102 0.000 1.294 75 F CB -0.129 38.789 39.000 -0.138 0.000 1.748 75 F HN -0.113 nan 8.300 nan 0.000 0.419 76 Y N 1.917 122.391 120.300 0.291 0.000 2.151 76 Y HA -0.092 4.457 4.550 -0.002 0.000 0.284 76 Y C 2.139 177.982 175.900 -0.094 0.000 1.166 76 Y CA 1.720 59.671 58.100 -0.247 0.000 1.163 76 Y CB -1.158 36.986 38.460 -0.527 0.000 0.974 76 Y HN 0.238 nan 8.280 nan 0.000 0.511 77 G N 0.037 108.789 108.800 -0.080 0.000 2.446 77 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 77 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 77 G C 1.815 176.660 174.900 -0.093 0.000 1.168 77 G CA 1.096 46.096 45.100 -0.167 0.000 0.771 77 G HN 0.412 nan 8.290 nan 0.000 0.551 78 K N -0.635 119.754 120.400 -0.018 0.000 2.097 78 K HA 0.001 4.319 4.320 -0.003 0.000 0.205 78 K C 2.149 178.790 176.600 0.067 0.000 1.050 78 K CA 0.906 57.191 56.287 -0.003 0.000 0.938 78 K CB -0.274 32.196 32.500 -0.052 0.000 0.718 78 K HN 0.354 nan 8.250 nan 0.000 0.442 79 F N 3.221 123.189 119.950 0.030 0.000 2.069 79 F HA -0.280 4.245 4.527 -0.003 0.000 0.298 79 F C 2.121 177.861 175.800 -0.101 0.000 1.113 79 F CA 2.007 60.035 58.000 0.047 0.000 1.214 79 F CB -0.147 38.981 39.000 0.214 0.000 0.978 79 F HN -0.104 nan 8.300 nan 0.000 0.474 80 K N 0.201 120.501 120.400 -0.167 0.000 2.148 80 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 80 K C 1.694 178.120 176.600 -0.290 0.000 1.050 80 K CA 1.865 57.957 56.287 -0.325 0.000 0.942 80 K CB -0.846 31.489 32.500 -0.274 0.000 0.724 80 K HN 0.386 nan 8.250 nan 0.000 0.446 81 E N 0.549 120.629 120.200 -0.201 0.000 2.085 81 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 81 E C 2.202 178.709 176.600 -0.155 0.000 0.994 81 E CA 1.390 57.702 56.400 -0.147 0.000 0.801 81 E CB -0.362 29.280 29.700 -0.096 0.000 0.743 81 E HN 0.627 nan 8.360 nan 0.000 0.453 82 G N 0.303 108.993 108.800 -0.184 0.000 2.430 82 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.216 82 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.216 82 G C 1.706 176.455 174.900 -0.251 0.000 1.146 82 G CA 0.405 45.409 45.100 -0.161 0.000 0.793 82 G HN 0.105 nan 8.290 nan 0.000 0.537 83 V N 1.609 121.212 119.914 -0.518 0.000 2.295 83 V HA -0.150 3.968 4.120 -0.003 0.000 0.246 83 V C 3.313 179.252 176.094 -0.259 0.000 1.049 83 V CA 2.085 64.028 62.300 -0.594 0.000 1.024 83 V CB -0.821 30.421 31.823 -0.969 0.000 0.648 83 V HN 0.453 nan 8.190 nan 0.000 0.447 84 A N 0.632 123.318 122.820 -0.223 0.000 1.877 84 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 84 A C 2.583 180.120 177.584 -0.078 0.000 1.186 84 A CA 2.371 54.333 52.037 -0.126 0.000 0.620 84 A CB -0.828 18.101 19.000 -0.119 0.000 0.822 84 A HN 0.676 nan 8.150 nan 0.000 0.443 85 S N -1.423 114.231 115.700 -0.076 0.000 2.368 85 S HA 0.233 4.701 4.470 -0.003 0.000 0.224 85 S C 1.710 176.299 174.600 -0.017 0.000 1.029 85 S CA 1.624 59.800 58.200 -0.040 0.000 0.988 85 S CB -0.803 62.377 63.200 -0.034 0.000 0.838 85 S HN 2.073 nan 8.310 nan 0.000 0.462 86 G N 1.195 109.988 108.800 -0.012 0.000 2.143 86 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.249 86 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.249 86 G C 0.150 175.074 174.900 0.041 0.000 0.981 86 G CA 0.259 45.380 45.100 0.034 0.000 0.665 86 G HN 0.631 nan 8.290 nan 0.000 0.528 87 N N -0.136 118.577 118.700 0.023 0.000 2.598 87 N HA 0.354 5.092 4.740 -0.003 0.000 0.309 87 N C -0.011 175.526 175.510 0.045 0.000 1.645 87 N CA -0.521 52.551 53.050 0.037 0.000 0.936 87 N CB 0.128 38.632 38.487 0.027 0.000 1.323 87 N HN 0.330 nan 8.380 nan 0.000 0.497 88 L N 1.696 122.953 121.223 0.058 0.000 2.456 88 L HA 0.393 4.732 4.340 -0.003 0.000 0.277 88 L C -0.488 176.453 176.870 0.119 0.000 1.124 88 L CA 0.253 55.137 54.840 0.074 0.000 0.880 88 L CB -0.056 42.037 42.059 0.057 0.000 1.192 88 L HN 0.234 nan 8.230 nan 0.000 0.463 89 N N 2.627 121.405 118.700 0.130 0.000 3.112 89 N HA 0.229 4.967 4.740 -0.003 0.000 0.231 89 N C -1.570 174.064 175.510 0.206 0.000 1.385 89 N CA -0.180 52.979 53.050 0.182 0.000 0.790 89 N CB 0.851 39.434 38.487 0.161 0.000 1.563 89 N HN 0.522 nan 8.380 nan 0.000 0.613 90 T N 2.592 117.313 114.554 0.278 0.000 2.956 90 T HA 0.658 5.006 4.350 -0.003 0.000 0.312 90 T C -1.304 173.580 174.700 0.307 0.000 1.151 90 T CA -0.357 61.899 62.100 0.261 0.000 1.024 90 T CB 0.751 69.765 68.868 0.243 0.000 1.140 90 T HN 0.295 nan 8.240 nan 0.000 0.473 91 M N 4.523 124.253 119.600 0.216 0.000 2.530 91 M HA 0.811 5.290 4.480 -0.003 0.000 0.307 91 M C -1.228 175.203 176.300 0.217 0.000 1.161 91 M CA -0.795 54.554 55.300 0.082 0.000 0.903 91 M CB 2.100 34.676 32.600 -0.040 0.000 1.711 91 M HN 0.707 nan 8.290 nan 0.000 0.451 92 F N -1.937 118.056 119.950 0.070 0.000 2.770 92 F HA 0.584 5.110 4.527 -0.002 0.000 0.313 92 F C -1.305 174.556 175.800 0.101 0.000 1.154 92 F CA -1.213 56.833 58.000 0.076 0.000 0.923 92 F CB 0.939 39.986 39.000 0.077 0.000 1.301 92 F HN 0.459 nan 8.300 nan 0.000 0.449 93 E N 0.489 120.877 120.200 0.313 0.000 2.283 93 E HA 0.511 4.860 4.350 -0.003 0.000 0.267 93 E C -1.904 174.970 176.600 0.456 0.000 1.045 93 E CA -0.733 55.802 56.400 0.225 0.000 0.884 93 E CB 2.090 31.865 29.700 0.125 0.000 1.106 93 E HN 0.621 nan 8.360 nan 0.000 0.408 94 Y N -0.624 119.753 120.300 0.129 0.000 2.656 94 Y HA 0.199 4.748 4.550 -0.003 0.000 0.334 94 Y C -1.066 174.860 175.900 0.043 0.000 1.179 94 Y CA -0.506 57.722 58.100 0.214 0.000 1.050 94 Y CB 2.303 41.035 38.460 0.452 0.000 1.308 94 Y HN 0.347 nan 8.280 nan 0.000 0.456 95 T N 4.200 118.749 114.554 -0.008 0.000 2.792 95 T HA 0.502 4.850 4.350 -0.003 0.000 0.280 95 T C -1.486 173.453 174.700 0.398 0.000 0.990 95 T CA -0.389 61.754 62.100 0.072 0.000 0.960 95 T CB 0.265 69.136 68.868 0.005 0.000 0.939 95 T HN 0.213 nan 8.240 nan 0.000 0.439 96 F N 3.957 124.053 119.950 0.243 0.000 2.404 96 F HA 0.394 4.919 4.527 -0.004 0.000 0.354 96 F C 0.864 176.757 175.800 0.154 0.000 1.122 96 F CA -1.952 56.190 58.000 0.237 0.000 1.080 96 F CB 1.198 40.337 39.000 0.232 0.000 1.131 96 F HN 0.600 nan 8.300 nan 0.000 0.471 97 D N 0.741 121.336 120.400 0.325 0.000 2.602 97 D HA 0.020 4.659 4.640 -0.003 0.000 0.265 97 D C -0.831 175.585 176.300 0.193 0.000 1.454 97 D CA -0.119 54.005 54.000 0.207 0.000 0.795 97 D CB -0.968 39.927 40.800 0.159 0.000 1.140 97 D HN 0.247 nan 8.370 nan 0.000 0.486 98 Y N 2.411 122.736 120.300 0.043 0.000 2.341 98 Y HA 0.329 4.877 4.550 -0.003 0.000 0.340 98 Y C 0.587 176.479 175.900 -0.013 0.000 0.997 98 Y CA -0.199 57.895 58.100 -0.009 0.000 1.149 98 Y CB 0.692 39.114 38.460 -0.063 0.000 1.171 98 Y HN 0.015 nan 8.280 nan 0.000 0.494 99 Q N 5.062 124.551 119.800 -0.519 0.000 2.453 99 Q HA -0.242 4.097 4.340 -0.003 0.000 0.294 99 Q C -0.972 174.931 176.000 -0.162 0.000 1.295 99 Q CA 1.292 56.841 55.803 -0.422 0.000 0.853 99 Q CB -1.402 26.970 28.738 -0.610 0.000 1.193 99 Q HN 0.776 nan 8.270 nan 0.000 0.461 100 M N -4.552 115.008 119.600 -0.066 0.000 2.643 100 M HA 0.460 4.938 4.480 -0.003 0.000 0.276 100 M C -0.706 175.613 176.300 0.033 0.000 1.200 100 M CA -1.059 54.246 55.300 0.009 0.000 0.863 100 M CB 1.467 34.107 32.600 0.068 0.000 1.711 100 M HN -0.156 nan 8.290 nan 0.000 0.492 101 T N 2.372 116.951 114.554 0.042 0.000 2.928 101 T HA 0.279 4.628 4.350 -0.003 0.000 0.305 101 T C -2.484 172.261 174.700 0.076 0.000 1.035 101 T CA -0.237 61.891 62.100 0.047 0.000 1.145 101 T CB -0.250 68.641 68.868 0.039 0.000 0.963 101 T HN 0.417 nan 8.240 nan 0.000 0.545 102 P HA 0.131 nan 4.420 nan 0.000 0.261 102 P C -0.618 176.732 177.300 0.084 0.000 1.183 102 P CA 0.149 63.304 63.100 0.092 0.000 0.761 102 P CB 0.237 31.977 31.700 0.067 0.000 0.785 103 T N 4.119 118.740 114.554 0.112 0.000 2.890 103 T HA 0.257 4.605 4.350 -0.003 0.000 0.295 103 T C -0.232 174.478 174.700 0.017 0.000 0.993 103 T CA -0.911 61.233 62.100 0.075 0.000 0.979 103 T CB 0.899 69.836 68.868 0.115 0.000 0.967 103 T HN 0.156 nan 8.240 nan 0.000 0.441 104 K N 2.499 122.890 120.400 -0.015 0.000 2.368 104 K HA 0.534 4.853 4.320 -0.003 0.000 0.282 104 K C 0.205 176.739 176.600 -0.110 0.000 1.035 104 K CA -0.499 55.757 56.287 -0.053 0.000 0.973 104 K CB 0.691 33.172 32.500 -0.031 0.000 0.957 104 K HN 0.480 nan 8.250 nan 0.000 0.474 105 V N -1.437 118.371 119.914 -0.177 0.000 3.160 105 V HA 0.666 4.785 4.120 -0.003 0.000 0.310 105 V C -0.962 175.037 176.094 -0.158 0.000 1.181 105 V CA -1.129 61.036 62.300 -0.224 0.000 1.047 105 V CB 1.828 33.389 31.823 -0.436 0.000 1.068 105 V HN 0.641 nan 8.190 nan 0.000 0.441 106 K N -0.069 120.226 120.400 -0.175 0.000 2.259 106 K HA 0.946 5.265 4.320 -0.003 0.000 0.249 106 K C -1.110 175.438 176.600 -0.087 0.000 0.942 106 K CA -0.551 55.657 56.287 -0.131 0.000 0.816 106 K CB 1.426 33.860 32.500 -0.111 0.000 1.155 106 K HN 1.374 nan 8.250 nan 0.000 0.428 107 V N 2.011 121.800 119.914 -0.208 0.000 2.656 107 V HA 0.448 4.567 4.120 -0.003 0.000 0.307 107 V C -0.666 175.300 176.094 -0.213 0.000 1.051 107 V CA -0.759 61.378 62.300 -0.272 0.000 0.893 107 V CB 1.482 32.785 31.823 -0.867 0.000 0.999 107 V HN 1.057 nan 8.190 nan 0.000 0.426 108 H N 5.220 124.242 119.070 -0.079 0.000 2.727 108 H HA 0.584 5.139 4.556 -0.003 0.000 0.330 108 H C -1.198 174.125 175.328 -0.008 0.000 0.986 108 H CA -0.873 55.114 56.048 -0.101 0.000 1.251 108 H CB 1.311 30.907 29.762 -0.276 0.000 1.493 108 H HN 0.578 nan 8.280 nan 0.000 0.515 109 M N 4.878 124.483 119.600 0.008 0.000 2.238 109 M HA 0.303 4.781 4.480 -0.003 0.000 0.350 109 M C -0.751 175.509 176.300 -0.067 0.000 1.138 109 M CA -0.285 55.002 55.300 -0.021 0.000 1.040 109 M CB 1.884 34.600 32.600 0.194 0.000 1.639 109 M HN 0.477 nan 8.290 nan 0.000 0.451 110 K N 2.338 122.696 120.400 -0.070 0.000 2.543 110 K HA 0.288 4.606 4.320 -0.003 0.000 0.255 110 K C -1.225 175.493 176.600 0.198 0.000 0.934 110 K CA -0.779 55.535 56.287 0.045 0.000 0.810 110 K CB 2.364 34.835 32.500 -0.048 0.000 1.315 110 K HN 0.598 nan 8.250 nan 0.000 0.433 111 K N 2.453 122.977 120.400 0.207 0.000 2.489 111 K HA 0.130 4.449 4.320 -0.003 0.000 0.278 111 K C -0.140 176.530 176.600 0.118 0.000 1.000 111 K CA 0.133 56.505 56.287 0.142 0.000 1.012 111 K CB 0.626 33.198 32.500 0.121 0.000 0.903 111 K HN 0.692 nan 8.250 nan 0.000 0.485 112 A N 3.862 126.639 122.820 -0.072 0.000 2.475 112 A HA 0.015 4.334 4.320 -0.003 0.000 0.239 112 A C 0.305 177.935 177.584 0.075 0.000 1.087 112 A CA -0.364 51.713 52.037 0.068 0.000 0.779 112 A CB 0.078 18.953 19.000 -0.208 0.000 1.036 112 A HN 0.827 nan 8.150 nan 0.000 0.506 117 S N -1.130 114.063 115.700 -0.845 0.000 2.685 117 S HA 0.836 5.305 4.470 -0.003 0.000 0.282 117 S C -1.554 172.294 174.600 -1.253 0.000 1.159 117 S CA -0.645 57.046 58.200 -0.847 0.000 0.833 117 S CB 2.069 64.990 63.200 -0.466 0.000 1.151 117 S HN 0.604 nan 8.310 nan 0.000 0.485 118 Y N -1.032 119.121 120.300 -0.245 0.000 2.401 118 Y HA 0.488 5.037 4.550 -0.002 0.000 0.330 118 Y C -1.260 174.476 175.900 -0.275 0.000 1.071 118 Y CA -0.910 57.102 58.100 -0.145 0.000 1.049 118 Y CB 1.007 39.544 38.460 0.128 0.000 1.239 118 Y HN 0.779 nan 8.280 nan 0.000 0.437 119 W N 2.733 123.959 121.300 -0.123 0.000 2.316 119 W HA 0.651 5.308 4.660 -0.005 0.000 0.321 119 W C -0.795 175.386 176.519 -0.563 0.000 1.203 119 W CA -0.782 56.266 57.345 -0.496 0.000 1.214 119 W CB 1.162 30.021 29.460 -1.002 0.000 1.169 119 W HN 0.148 nan 8.180 nan 0.000 0.561 120 V N 4.860 124.601 119.914 -0.289 0.000 2.376 120 V HA 0.345 4.463 4.120 -0.003 0.000 0.287 120 V C -0.671 175.305 176.094 -0.197 0.000 1.015 120 V CA -0.957 61.211 62.300 -0.220 0.000 0.834 120 V CB 0.032 31.772 31.823 -0.139 0.000 1.001 120 V HN 0.233 nan 8.190 nan 0.000 0.428 121 F N 3.786 123.815 119.950 0.133 0.000 2.422 121 F HA 0.781 5.306 4.527 -0.004 0.000 0.333 121 F C 0.124 176.142 175.800 0.364 0.000 1.095 121 F CA -1.037 57.091 58.000 0.214 0.000 1.038 121 F CB 1.924 40.881 39.000 -0.071 0.000 1.156 121 F HN 0.158 nan 8.300 nan 0.000 0.483 122 V N 2.426 122.720 119.914 0.634 0.000 2.760 122 V HA 0.583 4.702 4.120 -0.003 0.000 0.309 122 V C -0.850 175.361 176.094 0.195 0.000 1.077 122 V CA -0.947 61.584 62.300 0.385 0.000 0.910 122 V CB 2.174 34.222 31.823 0.376 0.000 1.008 122 V HN 0.616 nan 8.190 nan 0.000 0.424 123 K N 2.758 123.071 120.400 -0.145 0.000 2.427 123 K HA 0.619 4.938 4.320 -0.003 0.000 0.252 123 K C -0.447 176.024 176.600 -0.215 0.000 0.931 123 K CA -0.638 55.466 56.287 -0.304 0.000 0.793 123 K CB 1.916 33.910 32.500 -0.843 0.000 1.211 123 K HN 0.642 nan 8.250 nan 0.000 0.426 124 R N 1.407 121.831 120.500 -0.125 0.000 2.590 124 R HA 0.282 4.621 4.340 -0.003 0.000 0.274 124 R C 0.146 176.371 176.300 -0.125 0.000 1.061 124 R CA -0.302 55.739 56.100 -0.097 0.000 1.081 124 R CB 0.354 30.627 30.300 -0.044 0.000 0.984 124 R HN 0.500 nan 8.270 nan 0.000 0.448 125 V N 0.000 119.853 119.914 -0.101 0.000 2.409 125 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 125 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 125 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556