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 1d7e_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAEGDITGRD DATA SEQUENCE PKQVIGKNFF KDVAPCTDSP EFYGKFKEGV ASGNLNTMFE YTFDYQMTPT DATA SEQUENCE KVKVHMKKAL XXDSYWVFVK RV 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.178 176.094 0.139 0.000 1.182 4 V CA 0.000 62.324 62.300 0.040 0.000 1.235 4 V CB 0.000 31.834 31.823 0.017 0.000 1.184 5 A N 4.995 127.841 122.820 0.044 0.000 2.310 5 A HA 0.786 5.110 4.320 0.007 0.000 0.299 5 A C -0.504 176.962 177.584 -0.198 0.000 1.147 5 A CA -0.328 51.725 52.037 0.028 0.000 0.818 5 A CB 0.474 19.467 19.000 -0.011 0.000 1.096 5 A HN 1.259 nan 8.150 nan 0.000 0.495 6 F N 2.223 121.879 119.950 -0.491 0.000 2.623 6 F HA 0.353 4.887 4.527 0.011 0.000 0.383 6 F C 1.446 176.954 175.800 -0.487 0.000 1.077 6 F CA 1.688 59.164 58.000 -0.873 0.000 1.268 6 F CB 0.347 38.981 39.000 -0.610 0.000 1.053 6 F HN 1.224 nan 8.300 nan 0.000 0.571 7 G N 3.013 111.218 108.800 -0.991 0.000 2.159 7 G HA2 -0.274 3.690 3.960 0.007 0.000 0.256 7 G HA3 -0.274 3.690 3.960 0.007 0.000 0.256 7 G C 0.299 174.953 174.900 -0.410 0.000 0.977 7 G CA 0.154 44.815 45.100 -0.731 0.000 0.652 7 G HN 0.845 nan 8.290 nan 0.000 0.531 8 S N 0.059 115.560 115.700 -0.332 0.000 2.560 8 S HA 0.331 4.805 4.470 0.007 0.000 0.284 8 S C 1.560 176.078 174.600 -0.136 0.000 1.327 8 S CA 0.560 58.642 58.200 -0.197 0.000 1.055 8 S CB 1.283 64.379 63.200 -0.174 0.000 0.868 8 S HN 0.732 nan 8.310 nan 0.000 0.506 9 E N 1.693 121.838 120.200 -0.092 0.000 2.204 9 E HA -0.200 4.154 4.350 0.007 0.000 0.195 9 E C 0.522 177.108 176.600 -0.024 0.000 0.990 9 E CA 1.567 57.937 56.400 -0.049 0.000 0.821 9 E CB -0.004 29.672 29.700 -0.040 0.000 0.750 9 E HN 0.681 nan 8.360 nan 0.000 0.477 10 D N 0.228 120.603 120.400 -0.042 0.000 2.593 10 D HA 0.008 4.652 4.640 0.007 0.000 0.241 10 D C 1.425 177.694 176.300 -0.053 0.000 1.257 10 D CA -0.443 53.540 54.000 -0.028 0.000 0.828 10 D CB -0.479 40.308 40.800 -0.021 0.000 1.049 10 D HN 0.382 nan 8.370 nan 0.000 0.490 11 I N 1.320 121.833 120.570 -0.096 0.000 2.248 11 I HA -0.291 3.883 4.170 0.007 0.000 0.248 11 I C 2.196 178.216 176.117 -0.161 0.000 1.107 11 I CA 1.637 62.823 61.300 -0.191 0.000 1.373 11 I CB 0.208 37.978 38.000 -0.383 0.000 1.055 11 I HN 0.041 nan 8.210 nan 0.000 0.418 12 E N 0.528 120.698 120.200 -0.051 0.000 2.204 12 E HA -0.287 4.067 4.350 0.007 0.000 0.194 12 E C 1.567 178.204 176.600 0.062 0.000 0.989 12 E CA 1.667 58.090 56.400 0.038 0.000 0.824 12 E CB -0.891 28.914 29.700 0.175 0.000 0.756 12 E HN 0.651 nan 8.360 nan 0.000 0.477 13 N N 0.631 119.345 118.700 0.023 0.000 2.106 13 N HA -0.101 4.643 4.740 0.007 0.000 0.188 13 N C 1.674 177.191 175.510 0.012 0.000 1.029 13 N CA 2.388 55.454 53.050 0.027 0.000 0.848 13 N CB -0.052 38.441 38.487 0.011 0.000 1.007 13 N HN 0.080 nan 8.380 nan 0.000 0.423 14 T N 0.279 114.817 114.554 -0.026 0.000 2.777 14 T HA -0.041 4.314 4.350 0.007 0.000 0.266 14 T C 1.539 176.219 174.700 -0.034 0.000 1.040 14 T CA 0.762 62.842 62.100 -0.035 0.000 1.141 14 T CB -0.188 68.643 68.868 -0.063 0.000 0.868 14 T HN 0.082 nan 8.240 nan 0.000 0.444 15 L N 1.050 122.225 121.223 -0.081 0.000 2.376 15 L HA 0.240 4.585 4.340 0.007 0.000 0.219 15 L C 2.610 179.551 176.870 0.117 0.000 1.133 15 L CA 0.638 55.427 54.840 -0.085 0.000 0.816 15 L CB -0.913 40.883 42.059 -0.438 0.000 0.933 15 L HN 0.206 nan 8.230 nan 0.000 0.449 16 A N -0.716 122.193 122.820 0.148 0.000 2.019 16 A HA -0.198 4.126 4.320 0.007 0.000 0.219 16 A C 2.229 179.885 177.584 0.120 0.000 1.164 16 A CA 1.425 53.573 52.037 0.185 0.000 0.644 16 A CB -0.354 18.730 19.000 0.141 0.000 0.805 16 A HN 0.399 nan 8.150 nan 0.000 0.449 17 K N -1.194 119.252 120.400 0.077 0.000 2.426 17 K HA 0.227 4.551 4.320 0.007 0.000 0.193 17 K C 0.056 176.687 176.600 0.052 0.000 1.028 17 K CA 0.049 56.367 56.287 0.052 0.000 1.047 17 K CB 0.103 32.621 32.500 0.029 0.000 0.821 17 K HN 0.478 nan 8.250 nan 0.000 0.513 18 M N 2.180 121.821 119.600 0.069 0.000 2.233 18 M HA 0.052 4.537 4.480 0.007 0.000 0.355 18 M C -0.051 176.294 176.300 0.075 0.000 1.191 18 M CA -0.694 54.640 55.300 0.058 0.000 1.101 18 M CB 1.103 33.727 32.600 0.041 0.000 1.592 18 M HN 0.061 nan 8.290 nan 0.000 0.461 19 D N 1.652 122.083 120.400 0.051 0.000 2.451 19 D HA 0.087 4.731 4.640 0.007 0.000 0.259 19 D C 0.129 176.461 176.300 0.054 0.000 1.201 19 D CA -0.268 53.762 54.000 0.051 0.000 1.028 19 D CB 0.611 41.432 40.800 0.034 0.000 1.095 19 D HN 0.453 nan 8.370 nan 0.000 0.539 20 D N 0.176 120.607 120.400 0.051 0.000 2.104 20 D HA -0.068 4.576 4.640 0.007 0.000 0.194 20 D C 2.002 178.324 176.300 0.037 0.000 0.994 20 D CA 1.943 55.975 54.000 0.054 0.000 0.830 20 D CB -0.733 40.096 40.800 0.048 0.000 0.959 20 D HN 0.694 nan 8.370 nan 0.000 0.452 21 G N 0.403 109.218 108.800 0.025 0.000 2.408 21 G HA2 -0.271 3.693 3.960 0.007 0.000 0.217 21 G HA3 -0.271 3.693 3.960 0.007 0.000 0.217 21 G C 1.556 176.455 174.900 -0.000 0.000 1.150 21 G CA 0.478 45.586 45.100 0.013 0.000 0.776 21 G HN 0.286 nan 8.290 nan 0.000 0.542 22 Q N -0.670 119.130 119.800 0.001 0.000 2.061 22 Q HA -0.074 4.270 4.340 0.007 0.000 0.204 22 Q C 2.529 178.508 176.000 -0.035 0.000 0.984 22 Q CA 1.172 56.967 55.803 -0.015 0.000 0.846 22 Q CB -0.275 28.461 28.738 -0.004 0.000 0.902 22 Q HN 0.407 nan 8.270 nan 0.000 0.421 23 L N 1.143 122.362 121.223 -0.006 0.000 2.083 23 L HA -0.187 4.158 4.340 0.007 0.000 0.209 23 L C 1.420 178.259 176.870 -0.051 0.000 1.083 23 L CA 1.694 56.523 54.840 -0.019 0.000 0.752 23 L CB -0.232 41.871 42.059 0.073 0.000 0.899 23 L HN 0.121 nan 8.230 nan 0.000 0.433 24 D N -0.798 119.591 120.400 -0.019 0.000 2.310 24 D HA -0.069 4.575 4.640 0.007 0.000 0.212 24 D C 1.923 178.191 176.300 -0.053 0.000 0.965 24 D CA 1.155 55.142 54.000 -0.021 0.000 0.879 24 D CB -0.134 40.670 40.800 0.007 0.000 0.921 24 D HN 0.476 nan 8.370 nan 0.000 0.510 25 G N -0.257 108.501 108.800 -0.070 0.000 3.042 25 G HA2 0.129 4.094 3.960 0.007 0.000 0.212 25 G HA3 0.129 4.094 3.960 0.007 0.000 0.212 25 G C 0.676 175.495 174.900 -0.135 0.000 1.166 25 G CA -0.258 44.794 45.100 -0.079 0.000 0.767 25 G HN 0.164 nan 8.290 nan 0.000 0.546 26 L N 0.432 121.517 121.223 -0.230 0.000 2.452 26 L HA 0.324 4.668 4.340 0.007 0.000 0.267 26 L C 1.878 178.536 176.870 -0.354 0.000 1.188 26 L CA -0.478 54.111 54.840 -0.419 0.000 0.821 26 L CB 1.233 42.799 42.059 -0.822 0.000 1.102 26 L HN 0.100 nan 8.230 nan 0.000 0.470 27 A N 2.836 125.486 122.820 -0.284 0.000 2.168 27 A HA 0.062 4.386 4.320 0.007 0.000 0.215 27 A C 0.356 177.961 177.584 0.034 0.000 1.152 27 A CA 0.666 52.669 52.037 -0.057 0.000 0.716 27 A CB -0.537 18.512 19.000 0.082 0.000 0.794 27 A HN 0.580 nan 8.150 nan 0.000 0.465 28 F N -3.518 116.453 119.950 0.036 0.000 2.593 28 F HA 0.739 5.269 4.527 0.005 0.000 0.320 28 F C 0.426 176.291 175.800 0.108 0.000 1.060 28 F CA -1.480 56.568 58.000 0.081 0.000 0.940 28 F CB 0.510 39.631 39.000 0.202 0.000 1.268 28 F HN -0.021 nan 8.300 nan 0.000 0.475 29 G N 0.311 109.304 108.800 0.323 0.000 2.398 29 G HA2 0.489 4.453 3.960 0.007 0.000 0.246 29 G HA3 0.489 4.453 3.960 0.007 0.000 0.246 29 G C -1.150 173.988 174.900 0.397 0.000 1.289 29 G CA -0.108 45.121 45.100 0.215 0.000 0.869 29 G HN 1.140 nan 8.290 nan 0.000 0.543 30 A N 2.249 125.203 122.820 0.223 0.000 2.375 30 A HA 0.713 5.037 4.320 0.007 0.000 0.295 30 A C -0.558 177.124 177.584 0.164 0.000 1.066 30 A CA -0.549 51.711 52.037 0.371 0.000 0.722 30 A CB 1.040 20.282 19.000 0.403 0.000 1.206 30 A HN 0.657 nan 8.150 nan 0.000 0.435 31 I N 1.362 122.004 120.570 0.119 0.000 2.509 31 I HA 0.432 4.607 4.170 0.007 0.000 0.293 31 I C -0.118 175.993 176.117 -0.010 0.000 1.020 31 I CA -0.427 60.862 61.300 -0.019 0.000 1.088 31 I CB 2.262 40.128 38.000 -0.223 0.000 1.267 31 I HN 0.757 nan 8.210 nan 0.000 0.430 32 Q N 6.241 125.960 119.800 -0.136 0.000 2.322 32 Q HA 0.664 5.008 4.340 0.007 0.000 0.265 32 Q C -1.745 174.111 176.000 -0.240 0.000 0.985 32 Q CA -0.648 54.899 55.803 -0.427 0.000 0.849 32 Q CB 1.837 30.082 28.738 -0.822 0.000 1.274 32 Q HN 0.601 nan 8.270 nan 0.000 0.449 33 L N 2.819 123.950 121.223 -0.154 0.000 2.334 33 L HA 0.461 4.805 4.340 0.007 0.000 0.273 33 L C -0.097 176.867 176.870 0.157 0.000 1.013 33 L CA -1.160 53.682 54.840 0.003 0.000 0.816 33 L CB 1.533 43.615 42.059 0.039 0.000 1.278 33 L HN 0.775 nan 8.230 nan 0.000 0.431 34 D N 0.816 121.318 120.400 0.171 0.000 2.433 34 D HA 0.099 4.743 4.640 0.007 0.000 0.255 34 D C 1.221 177.801 176.300 0.468 0.000 1.226 34 D CA -0.255 53.899 54.000 0.256 0.000 1.015 34 D CB 0.716 41.598 40.800 0.135 0.000 1.091 34 D HN 0.567 nan 8.370 nan 0.000 0.527 35 G N -1.136 107.916 108.800 0.420 0.000 2.498 35 G HA2 -0.195 3.769 3.960 0.007 0.000 0.219 35 G HA3 -0.195 3.769 3.960 0.007 0.000 0.219 35 G C 0.786 175.876 174.900 0.317 0.000 1.119 35 G CA 0.381 45.648 45.100 0.279 0.000 0.766 35 G HN 0.476 nan 8.290 nan 0.000 0.552 36 D N -0.026 120.547 120.400 0.289 0.000 2.340 36 D HA 0.177 4.821 4.640 0.007 0.000 0.220 36 D C 1.976 178.468 176.300 0.320 0.000 1.039 36 D CA 0.805 54.967 54.000 0.269 0.000 0.866 36 D CB 0.087 40.988 40.800 0.167 0.000 0.913 36 D HN 0.351 nan 8.370 nan 0.000 0.523 37 G N 1.034 110.048 108.800 0.358 0.000 2.143 37 G HA2 -0.260 3.705 3.960 0.007 0.000 0.249 37 G HA3 -0.260 3.705 3.960 0.007 0.000 0.249 37 G C 0.202 175.136 174.900 0.057 0.000 0.981 37 G CA -0.391 44.832 45.100 0.206 0.000 0.665 37 G HN 0.202 nan 8.290 nan 0.000 0.528 38 N N 0.139 118.886 118.700 0.079 0.000 2.530 38 N HA 0.389 5.133 4.740 0.007 0.000 0.273 38 N C 0.565 176.075 175.510 0.001 0.000 1.173 38 N CA -0.017 53.050 53.050 0.027 0.000 0.967 38 N CB 0.881 39.390 38.487 0.036 0.000 1.109 38 N HN 0.303 nan 8.380 nan 0.000 0.453 39 I N 2.765 123.327 120.570 -0.012 0.000 2.337 39 I HA 0.036 4.210 4.170 0.007 0.000 0.291 39 I C 1.491 177.601 176.117 -0.012 0.000 1.046 39 I CA -0.199 61.094 61.300 -0.013 0.000 1.324 39 I CB 0.689 38.702 38.000 0.022 0.000 1.409 39 I HN 0.354 nan 8.210 nan 0.000 0.494 40 L N 5.306 126.508 121.223 -0.034 0.000 2.168 40 L HA 0.143 4.487 4.340 0.007 0.000 0.203 40 L C 0.594 177.454 176.870 -0.017 0.000 1.078 40 L CA 0.700 55.514 54.840 -0.044 0.000 0.780 40 L CB -0.217 41.783 42.059 -0.099 0.000 0.939 40 L HN 0.617 nan 8.230 nan 0.000 0.451 41 Q N -1.422 118.375 119.800 -0.005 0.000 2.421 41 Q HA 0.477 4.821 4.340 0.007 0.000 0.280 41 Q C -1.851 174.261 176.000 0.186 0.000 1.085 41 Q CA -0.637 55.212 55.803 0.076 0.000 0.807 41 Q CB 3.112 31.895 28.738 0.075 0.000 1.405 41 Q HN -0.025 nan 8.270 nan 0.000 0.419 42 Y N 2.056 122.390 120.300 0.056 0.000 2.313 42 Y HA 0.209 4.762 4.550 0.005 0.000 0.320 42 Y C -1.328 174.621 175.900 0.081 0.000 1.171 42 Y CA -0.853 57.290 58.100 0.070 0.000 1.093 42 Y CB 1.048 39.533 38.460 0.043 0.000 1.224 42 Y HN 0.828 nan 8.280 nan 0.000 0.421 43 N N 3.232 121.961 118.700 0.048 0.000 2.458 43 N HA 0.438 5.182 4.740 0.007 0.000 0.271 43 N C 0.746 176.303 175.510 0.077 0.000 1.210 43 N CA 0.131 53.222 53.050 0.070 0.000 0.978 43 N CB 1.309 39.809 38.487 0.023 0.000 1.206 43 N HN 0.656 nan 8.380 nan 0.000 0.536 44 A N 0.398 123.257 122.820 0.065 0.000 1.902 44 A HA 0.007 4.332 4.320 0.007 0.000 0.217 44 A C 2.168 179.783 177.584 0.051 0.000 1.181 44 A CA 2.240 54.318 52.037 0.070 0.000 0.623 44 A CB -1.432 17.594 19.000 0.043 0.000 0.818 44 A HN 0.899 nan 8.150 nan 0.000 0.443 45 A N -0.340 122.486 122.820 0.010 0.000 1.933 45 A HA -0.163 4.161 4.320 0.007 0.000 0.218 45 A C 1.960 179.567 177.584 0.039 0.000 1.175 45 A CA 2.173 54.217 52.037 0.012 0.000 0.628 45 A CB -0.454 18.531 19.000 -0.025 0.000 0.814 45 A HN 0.563 nan 8.150 nan 0.000 0.444 46 E N -0.020 120.177 120.200 -0.005 0.000 2.051 46 E HA -0.053 4.301 4.350 0.007 0.000 0.192 46 E C 2.015 178.678 176.600 0.106 0.000 0.991 46 E CA 1.569 57.945 56.400 -0.041 0.000 0.799 46 E CB -0.821 28.622 29.700 -0.429 0.000 0.748 46 E HN 0.393 nan 8.360 nan 0.000 0.449 47 G N 0.227 109.153 108.800 0.209 0.000 2.450 47 G HA2 -0.264 3.700 3.960 0.007 0.000 0.220 47 G HA3 -0.264 3.700 3.960 0.007 0.000 0.220 47 G C 1.158 176.154 174.900 0.160 0.000 1.130 47 G CA 1.030 46.298 45.100 0.280 0.000 0.760 47 G HN 0.250 nan 8.290 nan 0.000 0.557 48 D N 0.353 120.822 120.400 0.114 0.000 2.219 48 D HA -0.030 4.615 4.640 0.007 0.000 0.205 48 D C 2.433 178.789 176.300 0.094 0.000 0.970 48 D CA 0.401 54.452 54.000 0.085 0.000 0.851 48 D CB -0.007 40.830 40.800 0.060 0.000 0.943 48 D HN 0.410 nan 8.370 nan 0.000 0.488 49 I N 0.130 120.772 120.570 0.121 0.000 2.480 49 I HA -0.133 4.041 4.170 0.007 0.000 0.251 49 I C 1.674 177.892 176.117 0.169 0.000 1.124 49 I CA 1.017 62.403 61.300 0.143 0.000 1.444 49 I CB 0.095 38.203 38.000 0.179 0.000 1.098 49 I HN -0.068 nan 8.210 nan 0.000 0.428 50 T N -0.855 113.812 114.554 0.187 0.000 2.990 50 T HA 0.258 4.612 4.350 0.007 0.000 0.250 50 T C 1.510 176.281 174.700 0.118 0.000 1.041 50 T CA 0.559 62.769 62.100 0.183 0.000 1.010 50 T CB 0.783 69.797 68.868 0.244 0.000 1.003 50 T HN 0.488 nan 8.240 nan 0.000 0.499 51 G N 2.055 110.920 108.800 0.108 0.000 2.184 51 G HA2 -0.272 3.692 3.960 0.007 0.000 0.264 51 G HA3 -0.272 3.692 3.960 0.007 0.000 0.264 51 G C 0.177 175.106 174.900 0.049 0.000 0.975 51 G CA -0.284 44.854 45.100 0.064 0.000 0.642 51 G HN 0.406 nan 8.290 nan 0.000 0.536 52 R N 0.878 121.424 120.500 0.078 0.000 2.438 52 R HA 0.478 4.822 4.340 0.007 0.000 0.287 52 R C -0.045 176.256 176.300 0.001 0.000 1.077 52 R CA -0.652 55.448 56.100 0.000 0.000 1.034 52 R CB 0.566 30.822 30.300 -0.073 0.000 0.993 52 R HN 0.241 nan 8.270 nan 0.000 0.459 53 D N 3.627 123.994 120.400 -0.055 0.000 2.339 53 D HA 0.108 4.752 4.640 0.007 0.000 0.256 53 D C -1.666 174.580 176.300 -0.090 0.000 1.214 53 D CA -2.147 51.831 54.000 -0.037 0.000 0.877 53 D CB 1.242 42.018 40.800 -0.041 0.000 1.111 53 D HN 0.202 nan 8.370 nan 0.000 0.478 54 P HA -0.131 nan 4.420 nan 0.000 0.219 54 P C 1.013 178.299 177.300 -0.024 0.000 1.146 54 P CA 1.021 64.143 63.100 0.037 0.000 0.808 54 P CB 0.323 32.154 31.700 0.218 0.000 0.779 55 K N -0.726 119.666 120.400 -0.014 0.000 2.217 55 K HA -0.009 4.315 4.320 0.007 0.000 0.202 55 K C 1.725 178.297 176.600 -0.047 0.000 1.051 55 K CA 1.063 57.341 56.287 -0.015 0.000 0.952 55 K CB -0.321 32.177 32.500 -0.004 0.000 0.736 55 K HN 0.270 nan 8.250 nan 0.000 0.453 56 Q N 0.220 119.972 119.800 -0.079 0.000 2.356 56 Q HA 0.029 4.373 4.340 0.007 0.000 0.205 56 Q C 1.886 177.811 176.000 -0.124 0.000 0.901 56 Q CA 0.382 56.134 55.803 -0.085 0.000 0.938 56 Q CB 0.372 29.069 28.738 -0.069 0.000 1.081 56 Q HN 0.236 nan 8.270 nan 0.000 0.517 57 V N -2.470 117.322 119.914 -0.204 0.000 3.406 57 V HA 0.087 4.211 4.120 0.007 0.000 0.263 57 V C 1.025 177.024 176.094 -0.158 0.000 1.172 57 V CA -0.083 62.068 62.300 -0.249 0.000 1.140 57 V CB -0.281 31.240 31.823 -0.502 0.000 0.784 57 V HN -0.023 nan 8.190 nan 0.000 0.467 58 I N 2.790 123.295 120.570 -0.108 0.000 2.752 58 I HA 0.389 4.563 4.170 0.007 0.000 0.289 58 I C 1.642 177.734 176.117 -0.042 0.000 1.197 58 I CA 1.591 62.863 61.300 -0.047 0.000 1.432 58 I CB -0.483 37.505 38.000 -0.020 0.000 1.359 58 I HN 0.537 nan 8.210 nan 0.000 0.571 59 G N 5.770 114.552 108.800 -0.029 0.000 2.217 59 G HA2 -0.242 3.722 3.960 0.007 0.000 0.246 59 G HA3 -0.242 3.722 3.960 0.007 0.000 0.246 59 G C 0.565 175.448 174.900 -0.028 0.000 0.990 59 G CA -0.253 44.833 45.100 -0.023 0.000 0.627 59 G HN 0.544 nan 8.290 nan 0.000 0.522 60 K N 0.664 121.037 120.400 -0.045 0.000 2.126 60 K HA 0.306 4.630 4.320 0.007 0.000 0.257 60 K C 0.037 176.609 176.600 -0.047 0.000 1.007 60 K CA -0.584 55.671 56.287 -0.054 0.000 0.928 60 K CB 0.485 32.937 32.500 -0.081 0.000 1.013 60 K HN 0.172 nan 8.250 nan 0.000 0.473 61 N N 2.126 120.790 118.700 -0.059 0.000 2.422 61 N HA -0.003 4.741 4.740 0.007 0.000 0.264 61 N C 0.372 175.798 175.510 -0.140 0.000 1.063 61 N CA 0.015 53.027 53.050 -0.063 0.000 0.959 61 N CB 0.488 38.952 38.487 -0.039 0.000 1.087 61 N HN 0.482 nan 8.380 nan 0.000 0.483 62 F N 4.580 124.301 119.950 -0.382 0.000 2.102 62 F HA -0.118 4.412 4.527 0.005 0.000 0.298 62 F C 1.126 176.500 175.800 -0.711 0.000 1.105 62 F CA 1.627 59.259 58.000 -0.613 0.000 1.239 62 F CB -0.094 38.383 39.000 -0.871 0.000 0.991 62 F HN 0.508 nan 8.300 nan 0.000 0.474 63 F N 0.384 120.093 119.950 -0.401 0.000 2.293 63 F HA 0.014 4.544 4.527 0.004 0.000 0.297 63 F C 2.416 177.910 175.800 -0.509 0.000 1.089 63 F CA 1.357 58.974 58.000 -0.637 0.000 1.377 63 F CB -0.794 37.555 39.000 -1.085 0.000 1.051 63 F HN -0.096 nan 8.300 nan 0.000 0.511 64 K N -0.215 120.053 120.400 -0.219 0.000 2.098 64 K HA -0.074 4.250 4.320 0.007 0.000 0.203 64 K C 1.004 177.476 176.600 -0.214 0.000 1.051 64 K CA 1.610 57.794 56.287 -0.173 0.000 0.957 64 K CB 0.119 32.562 32.500 -0.096 0.000 0.738 64 K HN 0.092 nan 8.250 nan 0.000 0.447 65 D N -0.712 119.549 120.400 -0.233 0.000 2.626 65 D HA 0.002 4.646 4.640 0.007 0.000 0.274 65 D C 1.852 178.017 176.300 -0.225 0.000 1.045 65 D CA 0.434 54.317 54.000 -0.195 0.000 0.925 65 D CB 0.415 41.142 40.800 -0.123 0.000 1.260 65 D HN -0.003 nan 8.370 nan 0.000 0.490 66 V N 1.116 120.845 119.914 -0.309 0.000 2.446 66 V HA 0.130 4.254 4.120 0.007 0.000 0.244 66 V C 1.268 177.114 176.094 -0.412 0.000 1.039 66 V CA 1.391 63.508 62.300 -0.304 0.000 1.045 66 V CB -0.064 31.581 31.823 -0.297 0.000 0.681 66 V HN 0.195 nan 8.190 nan 0.000 0.459 67 A N 0.250 122.617 122.820 -0.755 0.000 3.297 67 A HA 0.500 4.824 4.320 0.007 0.000 0.304 67 A C -1.398 175.773 177.584 -0.689 0.000 0.963 67 A CA -0.805 50.702 52.037 -0.883 0.000 0.935 67 A CB 0.216 18.187 19.000 -1.714 0.000 1.093 67 A HN 0.321 nan 8.150 nan 0.000 0.480 68 P HA -0.159 nan 4.420 nan 0.000 0.219 68 P C 1.680 178.829 177.300 -0.251 0.000 1.146 68 P CA 1.693 64.534 63.100 -0.431 0.000 0.808 68 P CB -0.395 30.963 31.700 -0.571 0.000 0.779 69 C N -1.250 117.940 119.300 -0.184 0.000 2.437 69 C HA 0.019 4.483 4.460 0.007 0.000 0.283 69 C C 2.505 177.605 174.990 0.183 0.000 1.424 69 C CA 1.138 60.182 59.018 0.043 0.000 1.782 69 C CB -2.442 25.392 27.740 0.156 0.000 1.833 69 C HN 0.344 nan 8.230 nan 0.000 0.532 70 T N -3.229 111.277 114.554 -0.081 0.000 3.129 70 T HA 0.033 4.387 4.350 0.007 0.000 0.251 70 T C 0.370 175.093 174.700 0.038 0.000 1.117 70 T CA 0.684 62.661 62.100 -0.205 0.000 1.034 70 T CB -0.554 67.725 68.868 -0.982 0.000 0.968 70 T HN 0.496 nan 8.240 nan 0.000 0.526 71 D N 3.038 123.465 120.400 0.046 0.000 2.508 71 D HA 0.304 4.948 4.640 0.007 0.000 0.224 71 D C -0.301 176.116 176.300 0.196 0.000 1.171 71 D CA -0.052 54.031 54.000 0.138 0.000 1.006 71 D CB -0.229 40.583 40.800 0.020 0.000 1.073 71 D HN 0.575 nan 8.370 nan 0.000 0.513 72 S N 1.821 117.672 115.700 0.252 0.000 2.588 72 S HA 0.500 4.975 4.470 0.007 0.000 0.269 72 S C -2.459 172.233 174.600 0.154 0.000 1.157 72 S CA -1.108 57.214 58.200 0.203 0.000 0.824 72 S CB 1.889 65.256 63.200 0.278 0.000 1.126 72 S HN -0.055 nan 8.310 nan 0.000 0.464 73 P HA 0.016 nan 4.420 nan 0.000 0.218 73 P C 0.742 178.059 177.300 0.028 0.000 1.149 73 P CA 1.181 64.297 63.100 0.025 0.000 0.817 73 P CB -0.002 31.703 31.700 0.008 0.000 0.785 74 E N -2.704 117.547 120.200 0.085 0.000 2.347 74 E HA -0.055 4.299 4.350 0.007 0.000 0.196 74 E C 1.206 177.700 176.600 -0.177 0.000 1.008 74 E CA 0.785 57.188 56.400 0.005 0.000 0.852 74 E CB -0.309 29.505 29.700 0.190 0.000 0.783 74 E HN 0.259 nan 8.360 nan 0.000 0.505 75 F N -1.849 118.024 119.950 -0.128 0.000 2.009 75 F HA 0.101 4.628 4.527 -0.001 0.000 0.228 75 F C 1.522 177.392 175.800 0.117 0.000 1.168 75 F CA -0.444 57.495 58.000 -0.102 0.000 1.286 75 F CB -0.814 38.090 39.000 -0.159 0.000 1.725 75 F HN -0.111 nan 8.300 nan 0.000 0.418 76 Y N 1.693 122.165 120.300 0.287 0.000 2.139 76 Y HA -0.114 4.439 4.550 0.005 0.000 0.282 76 Y C 2.263 178.107 175.900 -0.093 0.000 1.179 76 Y CA 1.878 59.837 58.100 -0.235 0.000 1.161 76 Y CB -1.103 37.053 38.460 -0.506 0.000 0.970 76 Y HN 0.237 nan 8.280 nan 0.000 0.511 77 G N -0.323 108.451 108.800 -0.044 0.000 2.418 77 G HA2 -0.258 3.706 3.960 0.007 0.000 0.217 77 G HA3 -0.258 3.706 3.960 0.007 0.000 0.217 77 G C 1.808 176.663 174.900 -0.076 0.000 1.158 77 G CA 0.900 45.911 45.100 -0.148 0.000 0.771 77 G HN 0.403 nan 8.290 nan 0.000 0.545 78 K N -0.675 119.720 120.400 -0.008 0.000 2.148 78 K HA 0.013 4.337 4.320 0.007 0.000 0.204 78 K C 2.098 178.744 176.600 0.076 0.000 1.050 78 K CA 0.774 57.063 56.287 0.003 0.000 0.942 78 K CB -0.243 32.227 32.500 -0.050 0.000 0.724 78 K HN 0.341 nan 8.250 nan 0.000 0.446 79 F N 3.129 123.094 119.950 0.026 0.000 2.051 79 F HA -0.268 4.263 4.527 0.007 0.000 0.296 79 F C 2.159 177.897 175.800 -0.103 0.000 1.122 79 F CA 1.976 60.000 58.000 0.040 0.000 1.201 79 F CB -0.221 38.895 39.000 0.194 0.000 0.978 79 F HN -0.112 nan 8.300 nan 0.000 0.472 80 K N 0.336 120.691 120.400 -0.076 0.000 2.103 80 K HA -0.206 4.118 4.320 0.007 0.000 0.207 80 K C 1.713 178.164 176.600 -0.249 0.000 1.048 80 K CA 2.185 58.331 56.287 -0.234 0.000 0.930 80 K CB -0.929 31.410 32.500 -0.269 0.000 0.716 80 K HN 0.434 nan 8.250 nan 0.000 0.444 81 E N 0.279 120.372 120.200 -0.178 0.000 2.106 81 E HA -0.092 4.262 4.350 0.007 0.000 0.192 81 E C 2.242 178.751 176.600 -0.152 0.000 0.984 81 E CA 1.116 57.433 56.400 -0.138 0.000 0.806 81 E CB -0.274 29.371 29.700 -0.092 0.000 0.750 81 E HN 0.638 nan 8.360 nan 0.000 0.458 82 G N 0.615 109.304 108.800 -0.186 0.000 2.421 82 G HA2 -0.169 3.795 3.960 0.007 0.000 0.217 82 G HA3 -0.169 3.795 3.960 0.007 0.000 0.217 82 G C 1.720 176.457 174.900 -0.272 0.000 1.143 82 G CA 0.343 45.338 45.100 -0.176 0.000 0.784 82 G HN 0.092 nan 8.290 nan 0.000 0.541 83 V N 1.625 121.221 119.914 -0.531 0.000 2.332 83 V HA -0.184 3.940 4.120 0.007 0.000 0.248 83 V C 3.299 179.246 176.094 -0.246 0.000 1.055 83 V CA 2.144 64.090 62.300 -0.590 0.000 1.038 83 V CB -0.818 30.469 31.823 -0.892 0.000 0.651 83 V HN 0.458 nan 8.190 nan 0.000 0.450 84 A N 0.526 123.223 122.820 -0.204 0.000 1.929 84 A HA -0.162 4.162 4.320 0.007 0.000 0.216 84 A C 2.504 180.045 177.584 -0.072 0.000 1.176 84 A CA 2.007 53.975 52.037 -0.114 0.000 0.628 84 A CB -0.647 18.289 19.000 -0.106 0.000 0.816 84 A HN 0.679 nan 8.150 nan 0.000 0.444 85 S N -1.752 113.904 115.700 -0.073 0.000 2.461 85 S HA 0.302 4.776 4.470 0.007 0.000 0.228 85 S C 1.593 176.183 174.600 -0.017 0.000 1.005 85 S CA 1.267 59.443 58.200 -0.040 0.000 0.942 85 S CB -0.471 62.708 63.200 -0.036 0.000 0.776 85 S HN 1.948 nan 8.310 nan 0.000 0.514 86 G N 1.632 110.425 108.800 -0.011 0.000 2.162 86 G HA2 -0.272 3.692 3.960 0.007 0.000 0.260 86 G HA3 -0.272 3.692 3.960 0.007 0.000 0.260 86 G C 0.305 175.229 174.900 0.041 0.000 0.976 86 G CA 0.287 45.406 45.100 0.030 0.000 0.655 86 G HN 0.617 nan 8.290 nan 0.000 0.533 87 N N -0.260 118.456 118.700 0.027 0.000 2.497 87 N HA 0.234 4.978 4.740 0.007 0.000 0.284 87 N C 0.297 175.835 175.510 0.046 0.000 1.459 87 N CA -0.486 52.586 53.050 0.036 0.000 0.899 87 N CB 0.057 38.559 38.487 0.024 0.000 1.316 87 N HN 0.371 nan 8.380 nan 0.000 0.500 88 L N 2.007 123.265 121.223 0.059 0.000 2.534 88 L HA 0.290 4.635 4.340 0.007 0.000 0.271 88 L C -0.455 176.473 176.870 0.097 0.000 1.178 88 L CA 0.487 55.362 54.840 0.059 0.000 0.907 88 L CB -0.063 42.032 42.059 0.059 0.000 1.164 88 L HN 0.247 nan 8.230 nan 0.000 0.482 89 N N 2.727 121.492 118.700 0.107 0.000 3.112 89 N HA 0.228 4.972 4.740 0.007 0.000 0.231 89 N C -1.531 174.090 175.510 0.185 0.000 1.385 89 N CA -0.149 52.995 53.050 0.156 0.000 0.790 89 N CB 0.793 39.365 38.487 0.143 0.000 1.563 89 N HN 0.606 nan 8.380 nan 0.000 0.613 90 T N 2.448 117.149 114.554 0.245 0.000 2.923 90 T HA 0.691 5.045 4.350 0.007 0.000 0.311 90 T C -1.418 173.450 174.700 0.280 0.000 1.183 90 T CA -0.347 61.896 62.100 0.239 0.000 1.020 90 T CB 0.867 69.873 68.868 0.229 0.000 1.165 90 T HN 0.316 nan 8.240 nan 0.000 0.482 91 M N 4.401 124.127 119.600 0.210 0.000 2.326 91 M HA 0.680 5.164 4.480 0.007 0.000 0.292 91 M C -1.489 174.915 176.300 0.173 0.000 1.081 91 M CA -0.712 54.630 55.300 0.070 0.000 0.919 91 M CB 1.984 34.559 32.600 -0.042 0.000 1.634 91 M HN 0.701 nan 8.290 nan 0.000 0.451 92 F N -1.122 118.872 119.950 0.073 0.000 2.713 92 F HA 0.636 5.162 4.527 -0.001 0.000 0.311 92 F C -1.073 174.792 175.800 0.108 0.000 1.141 92 F CA -1.161 56.887 58.000 0.079 0.000 0.939 92 F CB 0.984 40.031 39.000 0.079 0.000 1.325 92 F HN 0.389 nan 8.300 nan 0.000 0.453 93 E N 0.652 121.042 120.200 0.317 0.000 2.283 93 E HA 0.405 4.759 4.350 0.007 0.000 0.271 93 E C -1.861 175.016 176.600 0.461 0.000 1.031 93 E CA -0.574 55.966 56.400 0.234 0.000 0.868 93 E CB 2.239 32.019 29.700 0.133 0.000 1.094 93 E HN 0.677 nan 8.360 nan 0.000 0.401 94 Y N -0.503 119.882 120.300 0.141 0.000 2.656 94 Y HA 0.201 4.768 4.550 0.029 0.000 0.334 94 Y C -0.965 174.967 175.900 0.052 0.000 1.179 94 Y CA -0.484 57.747 58.100 0.219 0.000 1.050 94 Y CB 2.375 41.109 38.460 0.457 0.000 1.308 94 Y HN 0.315 nan 8.280 nan 0.000 0.456 95 T N 4.061 118.581 114.554 -0.058 0.000 2.812 95 T HA 0.499 4.853 4.350 0.007 0.000 0.282 95 T C -1.519 173.401 174.700 0.367 0.000 0.990 95 T CA -0.385 61.744 62.100 0.048 0.000 0.960 95 T CB 0.247 69.106 68.868 -0.015 0.000 0.948 95 T HN 0.212 nan 8.240 nan 0.000 0.438 96 F N 3.888 123.974 119.950 0.227 0.000 2.415 96 F HA 0.411 4.944 4.527 0.011 0.000 0.348 96 F C 0.880 176.764 175.800 0.140 0.000 1.119 96 F CA -1.901 56.232 58.000 0.221 0.000 1.069 96 F CB 1.275 40.409 39.000 0.223 0.000 1.124 96 F HN 0.608 nan 8.300 nan 0.000 0.472 97 D N 0.642 121.223 120.400 0.301 0.000 2.615 97 D HA 0.014 4.658 4.640 0.007 0.000 0.274 97 D C -0.838 175.569 176.300 0.178 0.000 1.512 97 D CA -0.119 53.995 54.000 0.191 0.000 0.803 97 D CB -1.042 39.846 40.800 0.147 0.000 1.182 97 D HN 0.241 nan 8.370 nan 0.000 0.473 98 Y N 2.566 122.881 120.300 0.024 0.000 2.341 98 Y HA 0.327 4.878 4.550 0.001 0.000 0.340 98 Y C 0.663 176.549 175.900 -0.024 0.000 0.997 98 Y CA -0.100 57.986 58.100 -0.022 0.000 1.149 98 Y CB 0.654 39.068 38.460 -0.077 0.000 1.171 98 Y HN 0.025 nan 8.280 nan 0.000 0.494 99 Q N 4.956 124.462 119.800 -0.491 0.000 2.457 99 Q HA -0.243 4.101 4.340 0.007 0.000 0.283 99 Q C -0.977 174.931 176.000 -0.155 0.000 1.234 99 Q CA 1.274 56.839 55.803 -0.396 0.000 0.877 99 Q CB -1.507 26.896 28.738 -0.558 0.000 1.250 99 Q HN 0.781 nan 8.270 nan 0.000 0.481 100 M N -4.635 114.927 119.600 -0.064 0.000 2.682 100 M HA 0.460 4.944 4.480 0.007 0.000 0.272 100 M C -0.606 175.713 176.300 0.031 0.000 1.232 100 M CA -1.080 54.225 55.300 0.008 0.000 0.849 100 M CB 1.431 34.069 32.600 0.064 0.000 1.695 100 M HN -0.163 nan 8.290 nan 0.000 0.481 101 T N 2.580 117.157 114.554 0.039 0.000 2.908 101 T HA 0.227 4.582 4.350 0.007 0.000 0.301 101 T C -2.456 172.288 174.700 0.074 0.000 1.019 101 T CA -0.060 62.068 62.100 0.045 0.000 1.152 101 T CB -0.354 68.538 68.868 0.040 0.000 0.966 101 T HN 0.403 nan 8.240 nan 0.000 0.540 102 P HA 0.136 nan 4.420 nan 0.000 0.260 102 P C -0.621 176.727 177.300 0.080 0.000 1.185 102 P CA 0.148 63.301 63.100 0.088 0.000 0.763 102 P CB 0.248 31.985 31.700 0.063 0.000 0.776 103 T N 4.216 118.836 114.554 0.109 0.000 2.890 103 T HA 0.252 4.606 4.350 0.007 0.000 0.295 103 T C -0.219 174.493 174.700 0.019 0.000 0.993 103 T CA -0.887 61.257 62.100 0.073 0.000 0.979 103 T CB 0.970 69.904 68.868 0.110 0.000 0.967 103 T HN 0.155 nan 8.240 nan 0.000 0.441 104 K N 2.600 122.993 120.400 -0.012 0.000 2.368 104 K HA 0.523 4.848 4.320 0.007 0.000 0.282 104 K C 0.184 176.721 176.600 -0.104 0.000 1.035 104 K CA -0.460 55.798 56.287 -0.048 0.000 0.973 104 K CB 0.727 33.210 32.500 -0.028 0.000 0.957 104 K HN 0.485 nan 8.250 nan 0.000 0.474 105 V N -0.488 119.325 119.914 -0.168 0.000 3.141 105 V HA 0.546 4.671 4.120 0.007 0.000 0.312 105 V C -0.945 175.061 176.094 -0.147 0.000 1.157 105 V CA -1.194 60.977 62.300 -0.214 0.000 1.041 105 V CB 1.880 33.452 31.823 -0.418 0.000 1.071 105 V HN 0.689 nan 8.190 nan 0.000 0.441 106 K N 0.969 121.266 120.400 -0.171 0.000 2.182 106 K HA 0.795 5.119 4.320 0.007 0.000 0.262 106 K C -1.521 175.053 176.600 -0.043 0.000 0.957 106 K CA -0.593 55.621 56.287 -0.120 0.000 0.842 106 K CB 1.994 34.404 32.500 -0.150 0.000 1.099 106 K HN 0.726 nan 8.250 nan 0.000 0.438 107 V N 3.916 123.737 119.914 -0.154 0.000 2.555 107 V HA 0.317 4.442 4.120 0.007 0.000 0.302 107 V C -0.748 175.238 176.094 -0.180 0.000 1.038 107 V CA -0.767 61.389 62.300 -0.239 0.000 0.887 107 V CB 1.483 32.810 31.823 -0.826 0.000 0.991 107 V HN 0.846 nan 8.190 nan 0.000 0.434 108 H N 5.174 124.188 119.070 -0.094 0.000 2.823 108 H HA 0.563 5.123 4.556 0.005 0.000 0.332 108 H C -1.222 174.092 175.328 -0.023 0.000 0.980 108 H CA -0.884 55.084 56.048 -0.134 0.000 1.286 108 H CB 1.349 30.904 29.762 -0.347 0.000 1.541 108 H HN 0.582 nan 8.280 nan 0.000 0.521 109 M N 4.940 124.517 119.600 -0.038 0.000 2.238 109 M HA 0.289 4.773 4.480 0.007 0.000 0.350 109 M C -0.740 175.502 176.300 -0.097 0.000 1.138 109 M CA -0.252 55.020 55.300 -0.046 0.000 1.040 109 M CB 1.810 34.508 32.600 0.162 0.000 1.639 109 M HN 0.476 nan 8.290 nan 0.000 0.451 110 K N 2.271 122.621 120.400 -0.083 0.000 2.523 110 K HA 0.314 4.638 4.320 0.007 0.000 0.257 110 K C -1.221 175.491 176.600 0.186 0.000 0.932 110 K CA -0.828 55.476 56.287 0.029 0.000 0.812 110 K CB 2.289 34.752 32.500 -0.061 0.000 1.326 110 K HN 0.573 nan 8.250 nan 0.000 0.433 111 K N 2.493 123.007 120.400 0.190 0.000 2.448 111 K HA 0.201 4.525 4.320 0.007 0.000 0.278 111 K C -0.448 176.223 176.600 0.119 0.000 1.009 111 K CA 0.049 56.420 56.287 0.140 0.000 0.995 111 K CB 0.723 33.294 32.500 0.119 0.000 0.917 111 K HN 0.666 nan 8.250 nan 0.000 0.481 112 A N 4.471 127.254 122.820 -0.061 0.000 2.296 112 A HA 0.314 4.638 4.320 0.007 0.000 0.264 112 A C 0.282 177.870 177.584 0.007 0.000 1.097 112 A CA -0.639 51.433 52.037 0.060 0.000 0.811 112 A CB 0.279 19.137 19.000 -0.237 0.000 1.072 112 A HN 0.776 nan 8.150 nan 0.000 0.495 117 S N -0.770 114.530 115.700 -0.667 0.000 2.536 117 S HA 0.765 5.239 4.470 0.007 0.000 0.271 117 S C -1.798 172.149 174.600 -1.088 0.000 1.134 117 S CA -0.667 57.140 58.200 -0.655 0.000 0.897 117 S CB 1.208 64.139 63.200 -0.449 0.000 1.094 117 S HN 1.016 nan 8.310 nan 0.000 0.473 118 Y N 0.153 120.314 120.300 -0.232 0.000 2.421 118 Y HA 0.571 5.125 4.550 0.007 0.000 0.339 118 Y C -0.877 174.869 175.900 -0.257 0.000 0.996 118 Y CA -0.897 57.121 58.100 -0.136 0.000 1.046 118 Y CB 1.193 39.708 38.460 0.090 0.000 1.226 118 Y HN 0.780 nan 8.280 nan 0.000 0.445 119 W N 2.420 123.660 121.300 -0.101 0.000 2.376 119 W HA 0.680 5.343 4.660 0.005 0.000 0.322 119 W C -0.935 175.270 176.519 -0.523 0.000 1.160 119 W CA -0.820 56.251 57.345 -0.457 0.000 1.218 119 W CB 1.324 30.255 29.460 -0.882 0.000 1.205 119 W HN 0.128 nan 8.180 nan 0.000 0.559 120 V N 4.539 124.283 119.914 -0.283 0.000 2.407 120 V HA 0.373 4.497 4.120 0.007 0.000 0.291 120 V C -0.721 175.238 176.094 -0.223 0.000 1.018 120 V CA -0.954 61.208 62.300 -0.230 0.000 0.842 120 V CB 0.188 31.930 31.823 -0.134 0.000 0.996 120 V HN 0.236 nan 8.190 nan 0.000 0.426 121 F N 3.719 123.757 119.950 0.147 0.000 2.450 121 F HA 0.796 5.325 4.527 0.004 0.000 0.332 121 F C 0.084 176.114 175.800 0.384 0.000 1.093 121 F CA -1.063 57.082 58.000 0.241 0.000 1.003 121 F CB 1.985 40.971 39.000 -0.024 0.000 1.151 121 F HN 0.163 nan 8.300 nan 0.000 0.474 122 V N 2.501 122.799 119.914 0.640 0.000 2.760 122 V HA 0.605 4.729 4.120 0.007 0.000 0.309 122 V C -0.822 175.394 176.094 0.204 0.000 1.077 122 V CA -1.157 61.378 62.300 0.392 0.000 0.910 122 V CB 2.228 34.276 31.823 0.374 0.000 1.008 122 V HN 0.797 nan 8.190 nan 0.000 0.424 123 K N 2.968 123.268 120.400 -0.167 0.000 2.512 123 K HA 0.749 5.073 4.320 0.007 0.000 0.263 123 K C -0.857 175.613 176.600 -0.218 0.000 0.966 123 K CA -1.150 54.982 56.287 -0.258 0.000 0.851 123 K CB 2.429 34.592 32.500 -0.563 0.000 1.395 123 K HN 0.445 nan 8.250 nan 0.000 0.440 124 R N 0.760 121.181 120.500 -0.132 0.000 2.643 124 R HA 0.274 4.618 4.340 0.007 0.000 0.270 124 R C 0.335 176.555 176.300 -0.133 0.000 1.061 124 R CA -0.434 55.605 56.100 -0.102 0.000 1.107 124 R CB 0.828 31.099 30.300 -0.049 0.000 0.999 124 R HN 0.598 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.853 119.914 -0.102 0.000 2.409 125 V HA 0.000 4.124 4.120 0.007 0.000 0.244 125 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556